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 3cr7_1_B DATA FIRST_RESID 24 DATA SEQUENCE RGLTIWLTGL SASGKSTLAV ELEHQLVRDR RVHAYRLDGD NIRFGLNKDL DATA SEQUENCE GFSEADRNEN IRRIAEVAKL FADSNSIAIT SFISPYRKDR DTARQLHEVX DATA SEQUENCE XXXXETGLPF VEVYVDVPVE VAEQRDPKGL YKKAREGVIK EFTGISAPYE DATA SEQUENCE APANPEVHVK NYELPVQDAV KQIIDYLDTK GYLPAK 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 24 R HA 0.000 nan 4.340 nan 0.000 0.208 24 R C 0.000 176.321 176.300 0.034 0.000 0.893 24 R CA 0.000 56.123 56.100 0.039 0.000 0.921 24 R CB 0.000 30.323 30.300 0.039 0.000 0.687 25 G N 1.114 109.938 108.800 0.039 0.000 2.606 25 G HA2 0.792 4.751 3.960 -0.002 0.000 0.262 25 G HA3 0.792 4.751 3.960 -0.002 0.000 0.262 25 G C -0.627 174.275 174.900 0.004 0.000 1.394 25 G CA -0.347 44.776 45.100 0.038 0.000 1.044 25 G HN 0.523 nan 8.290 nan 0.000 0.553 26 L N -4.395 116.844 121.223 0.026 0.000 2.940 26 L HA 0.753 5.092 4.340 -0.002 0.000 0.270 26 L C -0.794 176.119 176.870 0.072 0.000 1.030 26 L CA -0.867 53.967 54.840 -0.010 0.000 0.928 26 L CB 1.568 43.487 42.059 -0.233 0.000 1.506 26 L HN 0.443 nan 8.230 nan 0.000 0.405 27 T N 1.484 116.076 114.554 0.064 0.000 2.829 27 T HA 0.740 5.089 4.350 -0.002 0.000 0.280 27 T C -0.537 174.106 174.700 -0.094 0.000 0.999 27 T CA -0.114 62.023 62.100 0.062 0.000 0.983 27 T CB 1.288 70.249 68.868 0.155 0.000 0.968 27 T HN 0.524 nan 8.240 nan 0.000 0.446 28 I N 2.767 123.304 120.570 -0.055 0.000 2.354 28 I HA 0.299 4.468 4.170 -0.002 0.000 0.286 28 I C -0.673 175.395 176.117 -0.080 0.000 1.007 28 I CA -0.674 60.574 61.300 -0.088 0.000 1.167 28 I CB 1.075 39.056 38.000 -0.031 0.000 1.320 28 I HN 0.512 nan 8.210 nan 0.000 0.458 29 W N 8.980 130.051 121.300 -0.382 0.000 2.283 29 W HA 0.459 5.118 4.660 -0.002 0.000 0.317 29 W C -1.424 175.020 176.519 -0.124 0.000 1.042 29 W CA -0.727 56.455 57.345 -0.272 0.000 1.348 29 W CB 1.030 30.176 29.460 -0.523 0.000 1.216 29 W HN 0.326 nan 8.180 nan 0.000 0.404 30 L N 5.504 126.597 121.223 -0.216 0.000 2.349 30 L HA 0.418 4.757 4.340 -0.002 0.000 0.275 30 L C 0.662 177.533 176.870 0.000 0.000 1.115 30 L CA 0.178 54.971 54.840 -0.079 0.000 0.820 30 L CB 1.251 43.230 42.059 -0.134 0.000 1.135 30 L HN 0.229 nan 8.230 nan 0.000 0.445 31 T N 1.493 116.157 114.554 0.183 0.000 2.956 31 T HA 0.800 5.149 4.350 -0.002 0.000 0.312 31 T C -0.601 174.282 174.700 0.304 0.000 1.151 31 T CA -0.085 62.194 62.100 0.299 0.000 1.024 31 T CB 1.650 70.782 68.868 0.440 0.000 1.140 31 T HN 0.966 nan 8.240 nan 0.000 0.473 32 G N 2.638 111.540 108.800 0.170 0.000 2.328 32 G HA2 0.391 4.350 3.960 -0.002 0.000 0.299 32 G HA3 0.391 4.350 3.960 -0.002 0.000 0.299 32 G C -1.343 173.341 174.900 -0.360 0.000 1.435 32 G CA -0.939 44.078 45.100 -0.138 0.000 0.865 32 G HN 0.868 nan 8.290 nan 0.000 0.601 33 L N 0.306 121.232 121.223 -0.496 0.000 2.456 33 L HA 0.359 4.698 4.340 -0.002 0.000 0.266 33 L C 1.546 178.334 176.870 -0.138 0.000 1.258 33 L CA -0.155 54.487 54.840 -0.328 0.000 0.823 33 L CB 0.359 42.307 42.059 -0.184 0.000 1.100 33 L HN 0.531 nan 8.230 nan 0.000 0.531 34 S N 0.257 115.905 115.700 -0.086 0.000 2.533 34 S HA 0.338 4.807 4.470 -0.002 0.000 0.282 34 S C 0.652 175.365 174.600 0.188 0.000 1.304 34 S CA 0.248 58.452 58.200 0.006 0.000 1.063 34 S CB 0.209 63.365 63.200 -0.075 0.000 0.881 34 S HN 0.914 nan 8.310 nan 0.000 0.493 35 A N 2.908 125.789 122.820 0.102 0.000 3.028 35 A HA -0.170 4.149 4.320 -0.002 0.000 0.248 35 A C 1.537 179.129 177.584 0.014 0.000 1.316 35 A CA 1.239 53.330 52.037 0.090 0.000 1.003 35 A CB -2.744 16.371 19.000 0.191 0.000 1.148 35 A HN 1.522 nan 8.150 nan 0.000 0.828 36 S N -1.566 114.118 115.700 -0.026 0.000 2.461 36 S HA 0.391 4.860 4.470 -0.002 0.000 0.228 36 S C 2.140 176.705 174.600 -0.058 0.000 1.005 36 S CA 1.373 59.529 58.200 -0.075 0.000 0.942 36 S CB 0.041 63.171 63.200 -0.117 0.000 0.776 36 S HN 2.557 nan 8.310 nan 0.000 0.514 37 G N 1.409 110.180 108.800 -0.048 0.000 2.151 37 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.156 37 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.156 37 G C 0.537 175.401 174.900 -0.061 0.000 1.017 37 G CA 0.133 45.205 45.100 -0.046 0.000 0.686 37 G HN 0.463 nan 8.290 nan 0.000 0.503 38 K N 0.701 121.055 120.400 -0.077 0.000 2.032 38 K HA -0.116 4.203 4.320 -0.002 0.000 0.209 38 K C 2.847 179.377 176.600 -0.117 0.000 1.048 38 K CA 1.965 58.194 56.287 -0.098 0.000 0.927 38 K CB -0.268 32.157 32.500 -0.124 0.000 0.712 38 K HN 0.645 nan 8.250 nan 0.000 0.441 39 S N 0.465 116.089 115.700 -0.126 0.000 2.428 39 S HA -0.085 4.384 4.470 -0.002 0.000 0.230 39 S C 1.966 176.503 174.600 -0.105 0.000 1.014 39 S CA 1.396 59.512 58.200 -0.141 0.000 0.957 39 S CB -0.409 62.702 63.200 -0.150 0.000 0.784 39 S HN 0.183 nan 8.310 nan 0.000 0.499 40 T N 3.029 117.534 114.554 -0.081 0.000 2.788 40 T HA 0.107 4.456 4.350 -0.002 0.000 0.268 40 T C 1.655 176.319 174.700 -0.061 0.000 1.044 40 T CA 1.560 63.621 62.100 -0.065 0.000 1.139 40 T CB -0.405 68.433 68.868 -0.050 0.000 0.867 40 T HN 0.389 nan 8.240 nan 0.000 0.454 41 L N 0.560 121.747 121.223 -0.059 0.000 2.209 41 L HA 0.187 4.526 4.340 -0.002 0.000 0.207 41 L C 3.049 179.888 176.870 -0.053 0.000 1.094 41 L CA 0.689 55.502 54.840 -0.045 0.000 0.790 41 L CB -0.687 41.350 42.059 -0.037 0.000 0.932 41 L HN 0.188 nan 8.230 nan 0.000 0.447 42 A N 0.089 122.859 122.820 -0.083 0.000 1.933 42 A HA -0.135 4.184 4.320 -0.002 0.000 0.218 42 A C 2.379 179.912 177.584 -0.085 0.000 1.175 42 A CA 1.740 53.715 52.037 -0.102 0.000 0.628 42 A CB -0.743 18.163 19.000 -0.157 0.000 0.814 42 A HN 0.168 nan 8.150 nan 0.000 0.444 43 V N -0.252 119.613 119.914 -0.082 0.000 2.307 43 V HA -0.187 3.932 4.120 -0.002 0.000 0.245 43 V C 2.619 178.702 176.094 -0.019 0.000 1.045 43 V CA 2.359 64.620 62.300 -0.065 0.000 1.024 43 V CB -0.518 31.259 31.823 -0.076 0.000 0.651 43 V HN 0.680 nan 8.190 nan 0.000 0.449 44 E N 0.074 120.260 120.200 -0.024 0.000 2.106 44 E HA -0.195 4.154 4.350 -0.002 0.000 0.192 44 E C 1.902 178.541 176.600 0.066 0.000 0.984 44 E CA 1.115 57.521 56.400 0.009 0.000 0.806 44 E CB -0.384 29.307 29.700 -0.015 0.000 0.750 44 E HN 0.395 nan 8.360 nan 0.000 0.458 45 L N 1.071 122.309 121.223 0.026 0.000 2.017 45 L HA -0.112 4.226 4.340 -0.002 0.000 0.208 45 L C 2.274 179.165 176.870 0.035 0.000 1.073 45 L CA 2.206 57.063 54.840 0.028 0.000 0.745 45 L CB -0.692 41.369 42.059 0.003 0.000 0.894 45 L HN 0.260 nan 8.230 nan 0.000 0.432 46 E N -1.416 118.796 120.200 0.020 0.000 2.038 46 E HA -0.333 4.016 4.350 -0.002 0.000 0.195 46 E C 2.286 178.915 176.600 0.048 0.000 1.000 46 E CA 1.447 57.858 56.400 0.019 0.000 0.803 46 E CB -0.414 29.280 29.700 -0.010 0.000 0.750 46 E HN 0.683 nan 8.360 nan 0.000 0.448 47 H N 0.585 119.644 119.070 -0.019 0.000 2.289 47 H HA -0.188 4.367 4.556 -0.002 0.000 0.294 47 H C 2.029 177.356 175.328 -0.001 0.000 1.095 47 H CA 2.294 58.336 56.048 -0.010 0.000 1.256 47 H CB 0.012 29.765 29.762 -0.016 0.000 1.359 47 H HN 0.302 nan 8.280 nan 0.000 0.487 48 Q N -0.162 119.668 119.800 0.051 0.000 2.297 48 Q HA -0.021 4.318 4.340 -0.002 0.000 0.204 48 Q C 2.691 178.673 176.000 -0.029 0.000 0.962 48 Q CA 0.578 56.377 55.803 -0.006 0.000 0.879 48 Q CB 0.339 29.118 28.738 0.069 0.000 0.947 48 Q HN 0.495 nan 8.270 nan 0.000 0.462 49 L N -1.013 120.204 121.223 -0.010 0.000 2.102 49 L HA -0.085 4.254 4.340 -0.002 0.000 0.202 49 L C 2.108 178.969 176.870 -0.015 0.000 1.076 49 L CA 0.499 55.340 54.840 0.002 0.000 0.761 49 L CB -0.113 41.960 42.059 0.022 0.000 0.921 49 L HN 0.052 nan 8.230 nan 0.000 0.444 50 V N -0.183 119.713 119.914 -0.029 0.000 2.626 50 V HA -0.233 3.886 4.120 -0.002 0.000 0.252 50 V C 2.531 178.587 176.094 -0.063 0.000 1.067 50 V CA 1.584 63.867 62.300 -0.029 0.000 1.081 50 V CB -0.544 31.266 31.823 -0.022 0.000 0.686 50 V HN 0.382 nan 8.190 nan 0.000 0.468 51 R N -0.332 120.093 120.500 -0.125 0.000 2.075 51 R HA -0.044 4.295 4.340 -0.002 0.000 0.220 51 R C 1.621 177.864 176.300 -0.095 0.000 1.118 51 R CA 1.367 57.369 56.100 -0.164 0.000 0.986 51 R CB 0.060 30.143 30.300 -0.361 0.000 0.884 51 R HN 0.480 nan 8.270 nan 0.000 0.439 52 D N -0.607 119.750 120.400 -0.073 0.000 2.389 52 D HA 0.038 4.677 4.640 -0.002 0.000 0.206 52 D C 0.899 177.190 176.300 -0.016 0.000 1.055 52 D CA 0.374 54.352 54.000 -0.037 0.000 0.856 52 D CB 0.489 41.274 40.800 -0.025 0.000 0.957 52 D HN 0.032 nan 8.370 nan 0.000 0.509 53 R N -0.063 120.430 120.500 -0.012 0.000 2.535 53 R HA 0.252 4.591 4.340 -0.002 0.000 0.323 53 R C 0.589 176.893 176.300 0.007 0.000 0.979 53 R CA 0.012 56.115 56.100 0.004 0.000 1.120 53 R CB -0.402 29.908 30.300 0.016 0.000 1.306 53 R HN 0.034 nan 8.270 nan 0.000 0.540 54 R N 0.585 121.083 120.500 -0.002 0.000 3.251 54 R HA -0.140 4.199 4.340 -0.002 0.000 0.249 54 R C -0.502 175.807 176.300 0.016 0.000 0.949 54 R CA 1.148 57.249 56.100 0.003 0.000 0.645 54 R CB -3.198 nan 30.300 nan 0.000 1.065 54 R HN 0.072 nan 8.270 nan 0.000 0.452 55 V N 0.286 120.212 119.914 0.020 0.000 2.623 55 V HA 0.751 4.870 4.120 -0.002 0.000 0.304 55 V C 0.829 176.949 176.094 0.043 0.000 1.054 55 V CA -0.036 62.285 62.300 0.035 0.000 0.882 55 V CB 1.619 33.466 31.823 0.040 0.000 1.002 55 V HN 1.398 nan 8.190 nan 0.000 0.424 56 H N 3.335 122.440 119.070 0.058 0.000 2.964 56 H HA 0.784 5.339 4.556 -0.002 0.000 0.328 56 H C 0.206 175.589 175.328 0.091 0.000 1.030 56 H CA 0.442 56.537 56.048 0.078 0.000 1.445 56 H CB 0.839 30.658 29.762 0.095 0.000 1.449 56 H HN 1.427 nan 8.280 nan 0.000 0.581 57 A N 1.954 124.830 122.820 0.092 0.000 2.485 57 A HA 0.754 5.073 4.320 -0.002 0.000 0.292 57 A C -1.211 176.448 177.584 0.126 0.000 1.147 57 A CA -0.623 51.465 52.037 0.086 0.000 0.750 57 A CB 1.550 20.573 19.000 0.039 0.000 1.331 57 A HN 1.353 nan 8.150 nan 0.000 0.419 58 Y N -0.482 119.740 120.300 -0.130 0.000 2.558 58 Y HA 0.614 5.163 4.550 -0.002 0.000 0.333 58 Y C -0.629 175.105 175.900 -0.278 0.000 1.125 58 Y CA -0.502 57.453 58.100 -0.242 0.000 1.039 58 Y CB 1.499 39.679 38.460 -0.467 0.000 1.331 58 Y HN 0.868 nan 8.280 nan 0.000 0.456 59 R N 4.915 124.752 120.500 -1.104 0.000 2.460 59 R HA 0.716 5.055 4.340 -0.002 0.000 0.303 59 R C -1.933 173.957 176.300 -0.682 0.000 0.968 59 R CA -0.491 55.202 56.100 -0.679 0.000 0.889 59 R CB 0.980 30.972 30.300 -0.514 0.000 1.123 59 R HN 0.738 nan 8.270 nan 0.000 0.455 60 L N 4.910 125.937 121.223 -0.327 0.000 2.343 60 L HA 0.488 4.827 4.340 -0.002 0.000 0.278 60 L C -1.041 175.727 176.870 -0.170 0.000 0.996 60 L CA -0.691 54.084 54.840 -0.109 0.000 0.831 60 L CB 1.589 43.712 42.059 0.107 0.000 1.232 60 L HN 0.833 nan 8.230 nan 0.000 0.413 61 D N 1.343 121.635 120.400 -0.180 0.000 2.825 61 D HA 0.241 4.880 4.640 -0.002 0.000 0.327 61 D C 0.912 177.134 176.300 -0.129 0.000 1.277 61 D CA -0.231 53.461 54.000 -0.513 0.000 0.950 61 D CB 0.765 41.258 40.800 -0.511 0.000 1.438 61 D HN 0.290 nan 8.370 nan 0.000 0.526 62 G N -0.770 107.922 108.800 -0.179 0.000 2.450 62 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.220 62 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.220 62 G C 0.729 175.703 174.900 0.123 0.000 1.130 62 G CA 0.970 46.106 45.100 0.059 0.000 0.760 62 G HN 0.487 nan 8.290 nan 0.000 0.557 63 D N 0.060 120.505 120.400 0.074 0.000 2.234 63 D HA -0.038 4.601 4.640 -0.002 0.000 0.205 63 D C 2.165 178.552 176.300 0.145 0.000 0.962 63 D CA 0.362 54.441 54.000 0.132 0.000 0.855 63 D CB -0.085 40.740 40.800 0.041 0.000 0.951 63 D HN 0.131 nan 8.370 nan 0.000 0.500 64 N N 0.005 118.764 118.700 0.098 0.000 2.290 64 N HA 0.009 4.748 4.740 -0.002 0.000 0.179 64 N C 1.306 176.914 175.510 0.163 0.000 1.016 64 N CA 0.529 53.648 53.050 0.115 0.000 0.871 64 N CB 0.463 38.992 38.487 0.071 0.000 0.987 64 N HN 0.115 nan 8.380 nan 0.000 0.431 65 I N -1.098 119.573 120.570 0.167 0.000 4.530 65 I HA 0.124 4.293 4.170 -0.002 0.000 0.318 65 I C 1.629 177.788 176.117 0.070 0.000 1.257 65 I CA 0.178 61.570 61.300 0.153 0.000 1.301 65 I CB 0.034 38.168 38.000 0.223 0.000 1.297 65 I HN -0.088 nan 8.210 nan 0.000 0.451 66 R N 0.959 121.460 120.500 0.002 0.000 2.148 66 R HA 0.014 4.353 4.340 -0.002 0.000 0.223 66 R C 1.336 177.360 176.300 -0.459 0.000 1.088 66 R CA 1.516 57.450 56.100 -0.277 0.000 0.985 66 R CB -0.331 29.682 30.300 -0.479 0.000 0.880 66 R HN 0.205 nan 8.270 nan 0.000 0.451 67 F N -2.272 117.717 119.950 0.064 0.000 2.661 67 F HA 0.409 4.935 4.527 -0.002 0.000 0.306 67 F C 1.521 177.351 175.800 0.050 0.000 1.094 67 F CA 0.075 58.104 58.000 0.050 0.000 1.254 67 F CB 0.870 39.895 39.000 0.041 0.000 1.040 67 F HN 0.059 nan 8.300 nan 0.000 0.562 68 G N -0.074 108.824 108.800 0.162 0.000 2.583 68 G HA2 0.077 4.036 3.960 -0.002 0.000 0.214 68 G HA3 0.077 4.036 3.960 -0.002 0.000 0.214 68 G C 1.172 176.120 174.900 0.081 0.000 2.072 68 G CA -0.144 45.031 45.100 0.125 0.000 0.745 68 G HN 0.073 nan 8.290 nan 0.000 0.762 69 L N 0.538 121.807 121.223 0.077 0.000 2.013 69 L HA -0.054 4.285 4.340 -0.002 0.000 0.212 69 L C 0.858 177.745 176.870 0.029 0.000 1.073 69 L CA 1.510 56.384 54.840 0.057 0.000 0.753 69 L CB -0.167 41.934 42.059 0.070 0.000 0.890 69 L HN 0.194 nan 8.230 nan 0.000 0.432 70 N N -0.153 118.553 118.700 0.010 0.000 2.389 70 N HA 0.019 4.758 4.740 -0.002 0.000 0.260 70 N C 0.945 176.422 175.510 -0.055 0.000 1.191 70 N CA 0.043 53.079 53.050 -0.024 0.000 0.885 70 N CB 0.316 38.779 38.487 -0.040 0.000 1.162 70 N HN 0.462 nan 8.380 nan 0.000 0.512 71 K N -0.104 120.280 120.400 -0.027 0.000 2.432 71 K HA -0.039 4.280 4.320 -0.002 0.000 0.196 71 K C 0.333 176.927 176.600 -0.010 0.000 1.038 71 K CA 0.886 57.155 56.287 -0.030 0.000 0.986 71 K CB 0.176 32.710 32.500 0.056 0.000 0.782 71 K HN -0.006 nan 8.250 nan 0.000 0.485 72 D N 1.192 121.588 120.400 -0.006 0.000 2.347 72 D HA -0.036 4.603 4.640 -0.002 0.000 0.213 72 D C 0.634 176.926 176.300 -0.012 0.000 0.985 72 D CA 0.056 54.055 54.000 -0.001 0.000 0.879 72 D CB -0.060 40.742 40.800 0.004 0.000 0.919 72 D HN 0.209 nan 8.370 nan 0.000 0.526 73 L N 0.570 121.776 121.223 -0.028 0.000 2.312 73 L HA 0.548 4.887 4.340 -0.002 0.000 0.281 73 L C 1.214 178.064 176.870 -0.034 0.000 1.070 73 L CA -0.616 54.206 54.840 -0.031 0.000 0.805 73 L CB 1.822 43.857 42.059 -0.039 0.000 1.174 73 L HN -0.002 nan 8.230 nan 0.000 0.434 74 G N 0.205 108.992 108.800 -0.022 0.000 2.940 74 G HA2 0.490 4.449 3.960 -0.002 0.000 0.164 74 G HA3 0.490 4.449 3.960 -0.002 0.000 0.164 74 G C -0.106 174.788 174.900 -0.011 0.000 1.326 74 G CA 0.241 45.333 45.100 -0.014 0.000 1.020 74 G HN 0.444 nan 8.290 nan 0.000 0.586 75 F N 0.998 120.947 119.950 -0.001 0.000 2.708 75 F HA 0.594 5.120 4.527 -0.002 0.000 0.300 75 F C 1.205 177.005 175.800 0.000 0.000 1.118 75 F CA -0.261 57.742 58.000 0.006 0.000 1.307 75 F CB -0.816 38.195 39.000 0.019 0.000 0.986 75 F HN 0.373 nan 8.300 nan 0.000 0.522 76 S N -0.283 115.411 115.700 -0.010 0.000 2.593 76 S HA 0.149 4.618 4.470 -0.002 0.000 0.269 76 S C 0.846 175.425 174.600 -0.035 0.000 1.334 76 S CA -0.009 58.179 58.200 -0.020 0.000 1.015 76 S CB 1.086 64.273 63.200 -0.021 0.000 0.912 76 S HN 0.616 nan 8.310 nan 0.000 0.541 77 E N 0.997 121.165 120.200 -0.052 0.000 2.153 77 E HA -0.152 4.197 4.350 -0.002 0.000 0.194 77 E C 2.059 178.608 176.600 -0.086 0.000 0.988 77 E CA 1.085 57.431 56.400 -0.091 0.000 0.811 77 E CB -0.214 29.416 29.700 -0.116 0.000 0.746 77 E HN 0.750 nan 8.360 nan 0.000 0.466 78 A N 0.893 123.676 122.820 -0.062 0.000 2.016 78 A HA -0.128 4.191 4.320 -0.002 0.000 0.217 78 A C 1.421 178.979 177.584 -0.044 0.000 1.162 78 A CA 1.153 53.157 52.037 -0.055 0.000 0.662 78 A CB 0.050 19.023 19.000 -0.044 0.000 0.812 78 A HN 0.050 nan 8.150 nan 0.000 0.450 79 D N -0.764 119.614 120.400 -0.037 0.000 2.213 79 D HA -0.047 4.592 4.640 -0.002 0.000 0.205 79 D C 2.045 178.326 176.300 -0.031 0.000 0.961 79 D CA 0.737 54.719 54.000 -0.031 0.000 0.853 79 D CB -0.228 40.557 40.800 -0.024 0.000 0.967 79 D HN 0.492 nan 8.370 nan 0.000 0.496 80 R N 0.816 121.298 120.500 -0.031 0.000 2.083 80 R HA -0.129 4.210 4.340 -0.002 0.000 0.237 80 R C 1.457 177.745 176.300 -0.021 0.000 1.137 80 R CA 1.326 57.416 56.100 -0.017 0.000 0.951 80 R CB 0.020 30.309 30.300 -0.017 0.000 0.851 80 R HN 0.049 nan 8.270 nan 0.000 0.434 81 N N 0.653 119.326 118.700 -0.046 0.000 2.142 81 N HA -0.177 4.562 4.740 -0.002 0.000 0.186 81 N C 1.606 177.095 175.510 -0.035 0.000 1.023 81 N CA 1.430 54.452 53.050 -0.046 0.000 0.852 81 N CB -0.293 38.153 38.487 -0.069 0.000 0.998 81 N HN 0.336 nan 8.380 nan 0.000 0.424 82 E N 1.140 121.318 120.200 -0.036 0.000 2.150 82 E HA -0.111 4.238 4.350 -0.002 0.000 0.193 82 E C 1.585 178.166 176.600 -0.031 0.000 0.985 82 E CA 0.925 57.306 56.400 -0.031 0.000 0.814 82 E CB -0.359 29.323 29.700 -0.030 0.000 0.752 82 E HN 0.280 nan 8.360 nan 0.000 0.466 83 N N -0.147 118.529 118.700 -0.039 0.000 2.069 83 N HA -0.134 4.605 4.740 -0.002 0.000 0.191 83 N C 1.548 177.007 175.510 -0.086 0.000 1.031 83 N CA 1.870 54.882 53.050 -0.063 0.000 0.852 83 N CB -0.135 38.313 38.487 -0.065 0.000 1.018 83 N HN 0.187 nan 8.380 nan 0.000 0.423 84 I N 0.582 121.125 120.570 -0.046 0.000 2.315 84 I HA -0.143 4.026 4.170 -0.002 0.000 0.248 84 I C 2.430 178.574 176.117 0.045 0.000 1.117 84 I CA 0.833 62.141 61.300 0.012 0.000 1.404 84 I CB -1.102 36.943 38.000 0.074 0.000 1.071 84 I HN 0.346 nan 8.210 nan 0.000 0.419 85 R N 1.296 121.798 120.500 0.003 0.000 2.080 85 R HA -0.163 4.176 4.340 -0.002 0.000 0.236 85 R C 2.490 178.804 176.300 0.024 0.000 1.137 85 R CA 1.530 57.630 56.100 -0.001 0.000 0.943 85 R CB -0.073 30.213 30.300 -0.022 0.000 0.846 85 R HN 0.270 nan 8.270 nan 0.000 0.431 86 R N 0.076 120.584 120.500 0.012 0.000 2.081 86 R HA -0.088 4.251 4.340 -0.002 0.000 0.235 86 R C 2.418 178.756 176.300 0.064 0.000 1.131 86 R CA 1.628 57.744 56.100 0.026 0.000 0.960 86 R CB -0.409 29.897 30.300 0.010 0.000 0.856 86 R HN 0.304 nan 8.270 nan 0.000 0.436 87 I N 0.825 121.420 120.570 0.041 0.000 2.151 87 I HA -0.317 3.852 4.170 -0.002 0.000 0.243 87 I C 2.632 178.906 176.117 0.261 0.000 1.080 87 I CA 1.488 62.831 61.300 0.071 0.000 1.339 87 I CB -0.415 37.480 38.000 -0.175 0.000 1.039 87 I HN 0.207 nan 8.210 nan 0.000 0.409 88 A N 0.070 123.091 122.820 0.335 0.000 1.933 88 A HA -0.195 4.124 4.320 -0.002 0.000 0.218 88 A C 2.246 179.988 177.584 0.263 0.000 1.175 88 A CA 1.475 53.780 52.037 0.447 0.000 0.628 88 A CB -0.410 18.741 19.000 0.252 0.000 0.814 88 A HN 0.355 nan 8.150 nan 0.000 0.444 89 E N -0.290 119.986 120.200 0.127 0.000 2.077 89 E HA -0.137 4.212 4.350 -0.002 0.000 0.193 89 E C 2.270 178.920 176.600 0.084 0.000 0.989 89 E CA 1.676 58.101 56.400 0.042 0.000 0.800 89 E CB -0.612 29.099 29.700 0.018 0.000 0.746 89 E HN 0.636 nan 8.360 nan 0.000 0.452 90 V N -0.777 119.233 119.914 0.160 0.000 2.871 90 V HA 0.120 4.239 4.120 -0.002 0.000 0.256 90 V C 2.120 178.439 176.094 0.376 0.000 1.082 90 V CA 1.432 63.861 62.300 0.215 0.000 1.105 90 V CB -0.155 31.811 31.823 0.237 0.000 0.713 90 V HN 0.119 nan 8.190 nan 0.000 0.473 91 A N 0.624 123.676 122.820 0.388 0.000 1.898 91 A HA -0.143 4.176 4.320 -0.002 0.000 0.216 91 A C 2.375 180.219 177.584 0.434 0.000 1.181 91 A CA 2.002 54.326 52.037 0.479 0.000 0.620 91 A CB -0.648 18.701 19.000 0.582 0.000 0.819 91 A HN 0.590 nan 8.150 nan 0.000 0.442 92 K N -0.083 120.435 120.400 0.198 0.000 2.057 92 K HA -0.076 4.243 4.320 -0.002 0.000 0.207 92 K C 1.876 178.502 176.600 0.044 0.000 1.049 92 K CA 1.362 57.614 56.287 -0.057 0.000 0.931 92 K CB -0.332 31.916 32.500 -0.421 0.000 0.714 92 K HN 0.495 nan 8.250 nan 0.000 0.440 93 L N 0.017 121.265 121.223 0.041 0.000 2.083 93 L HA -0.169 4.170 4.340 -0.002 0.000 0.209 93 L C 2.340 179.170 176.870 -0.067 0.000 1.083 93 L CA 1.224 56.039 54.840 -0.042 0.000 0.752 93 L CB -0.417 41.581 42.059 -0.102 0.000 0.899 93 L HN 0.123 nan 8.230 nan 0.000 0.433 94 F N -0.173 119.818 119.950 0.069 0.000 2.146 94 F HA -0.168 4.358 4.527 -0.002 0.000 0.298 94 F C 2.607 178.454 175.800 0.079 0.000 1.096 94 F CA 1.165 59.209 58.000 0.074 0.000 1.275 94 F CB -0.424 38.652 39.000 0.127 0.000 1.008 94 F HN -0.007 nan 8.300 nan 0.000 0.480 95 A N -0.321 122.675 122.820 0.294 0.000 1.908 95 A HA -0.297 4.022 4.320 -0.002 0.000 0.218 95 A C 1.803 179.455 177.584 0.115 0.000 1.181 95 A CA 2.282 54.443 52.037 0.206 0.000 0.627 95 A CB -1.050 18.101 19.000 0.253 0.000 0.818 95 A HN 0.411 nan 8.150 nan 0.000 0.445 96 D N -0.301 120.141 120.400 0.070 0.000 2.178 96 D HA -0.122 4.517 4.640 -0.002 0.000 0.202 96 D C 2.083 178.388 176.300 0.008 0.000 0.974 96 D CA 1.597 55.611 54.000 0.023 0.000 0.841 96 D CB -0.062 40.732 40.800 -0.010 0.000 0.953 96 D HN 0.471 nan 8.370 nan 0.000 0.478 97 S N -0.954 114.743 115.700 -0.004 0.000 2.561 97 S HA -0.041 4.428 4.470 -0.002 0.000 0.225 97 S C 0.642 175.257 174.600 0.024 0.000 0.977 97 S CA 0.307 58.491 58.200 -0.026 0.000 0.926 97 S CB -0.170 62.967 63.200 -0.105 0.000 0.769 97 S HN 0.273 nan 8.310 nan 0.000 0.533 98 N N 0.689 119.424 118.700 0.058 0.000 2.926 98 N HA -0.121 4.618 4.740 -0.002 0.000 0.249 98 N C -0.350 175.219 175.510 0.097 0.000 1.100 98 N CA 1.031 54.122 53.050 0.068 0.000 0.777 98 N CB -1.947 36.567 38.487 0.045 0.000 1.112 98 N HN 0.768 nan 8.380 nan 0.000 0.552 99 S N -0.680 115.113 115.700 0.154 0.000 2.767 99 S HA 0.798 5.267 4.470 -0.002 0.000 0.300 99 S C 0.369 175.069 174.600 0.168 0.000 1.123 99 S CA -0.876 57.431 58.200 0.179 0.000 0.992 99 S CB 2.140 65.505 63.200 0.275 0.000 1.138 99 S HN 0.176 nan 8.310 nan 0.000 0.550 100 I N 1.200 121.853 120.570 0.137 0.000 2.330 100 I HA 0.497 4.666 4.170 -0.002 0.000 0.289 100 I C 0.161 176.335 176.117 0.095 0.000 1.001 100 I CA -0.640 60.722 61.300 0.103 0.000 1.193 100 I CB 1.262 39.302 38.000 0.067 0.000 1.345 100 I HN 0.819 nan 8.210 nan 0.000 0.461 101 A N 7.974 130.866 122.820 0.120 0.000 2.327 101 A HA 0.792 5.111 4.320 -0.002 0.000 0.283 101 A C -0.452 177.145 177.584 0.022 0.000 1.127 101 A CA -0.286 51.795 52.037 0.075 0.000 0.810 101 A CB 0.460 19.582 19.000 0.204 0.000 1.066 101 A HN 0.701 nan 8.150 nan 0.000 0.492 102 I N 2.271 122.805 120.570 -0.059 0.000 2.468 102 I HA 0.288 4.457 4.170 -0.002 0.000 0.284 102 I C 0.217 176.241 176.117 -0.155 0.000 1.038 102 I CA -0.308 60.933 61.300 -0.098 0.000 1.083 102 I CB 2.325 40.255 38.000 -0.116 0.000 1.223 102 I HN 0.781 nan 8.210 nan 0.000 0.443 103 T N 1.037 115.479 114.554 -0.188 0.000 2.929 103 T HA 0.467 4.816 4.350 -0.002 0.000 0.284 103 T C 0.008 174.463 174.700 -0.408 0.000 1.014 103 T CA -0.717 61.226 62.100 -0.263 0.000 1.051 103 T CB 1.928 70.562 68.868 -0.390 0.000 1.028 103 T HN 0.391 nan 8.240 nan 0.000 0.485 104 S N 1.592 116.938 115.700 -0.589 0.000 2.235 104 S HA 0.528 4.997 4.470 -0.002 0.000 0.152 104 S C -1.571 172.534 174.600 -0.824 0.000 1.649 104 S CA -0.791 57.047 58.200 -0.605 0.000 1.277 104 S CB -0.728 62.164 63.200 -0.514 0.000 1.299 104 S HN 0.559 nan 8.310 nan 0.000 0.388 105 F N 0.951 120.719 119.950 -0.304 0.000 2.546 105 F HA 0.550 5.076 4.527 -0.002 0.000 0.320 105 F C 1.379 177.139 175.800 -0.068 0.000 1.076 105 F CA -1.147 56.754 58.000 -0.165 0.000 0.928 105 F CB 0.844 39.757 39.000 -0.146 0.000 1.189 105 F HN 0.148 nan 8.300 nan 0.000 0.465 106 I N 0.815 121.472 120.570 0.145 0.000 2.185 106 I HA -0.312 3.857 4.170 -0.002 0.000 0.246 106 I C 1.115 177.393 176.117 0.269 0.000 1.088 106 I CA 1.449 62.825 61.300 0.128 0.000 1.347 106 I CB -0.638 37.384 38.000 0.036 0.000 1.041 106 I HN 0.804 nan 8.210 nan 0.000 0.415 107 S N -0.333 115.543 115.700 0.293 0.000 3.280 107 S HA -0.148 4.321 4.470 -0.002 0.000 0.349 107 S C -1.396 173.336 174.600 0.221 0.000 0.936 107 S CA 0.328 58.728 58.200 0.333 0.000 1.301 107 S CB -1.776 61.784 63.200 0.600 0.000 0.907 107 S HN 0.304 nan 8.310 nan 0.000 0.516 108 P HA -0.009 nan 4.420 nan 0.000 0.216 108 P C 0.355 177.359 177.300 -0.493 0.000 1.153 108 P CA 1.047 64.025 63.100 -0.203 0.000 0.848 108 P CB -0.013 31.492 31.700 -0.324 0.000 0.787 109 Y N 0.062 120.314 120.300 -0.080 0.000 2.377 109 Y HA 0.099 4.648 4.550 -0.001 0.000 0.330 109 Y C 1.953 177.778 175.900 -0.125 0.000 1.108 109 Y CA -0.379 57.655 58.100 -0.109 0.000 1.308 109 Y CB 0.527 38.948 38.460 -0.064 0.000 1.216 109 Y HN -0.074 nan 8.280 nan 0.000 0.518 110 R N 1.237 121.721 120.500 -0.027 0.000 2.276 110 R HA 0.019 4.358 4.340 -0.002 0.000 0.196 110 R C 1.558 177.817 176.300 -0.068 0.000 0.961 110 R CA 0.510 56.551 56.100 -0.099 0.000 1.024 110 R CB 0.033 30.246 30.300 -0.145 0.000 0.940 110 R HN 0.363 nan 8.270 nan 0.000 0.480 111 K N 1.225 121.612 120.400 -0.022 0.000 2.305 111 K HA -0.055 4.264 4.320 -0.002 0.000 0.199 111 K C 0.285 176.849 176.600 -0.060 0.000 1.047 111 K CA 1.057 57.315 56.287 -0.049 0.000 0.976 111 K CB 0.132 32.609 32.500 -0.038 0.000 0.765 111 K HN 0.116 nan 8.250 nan 0.000 0.474 112 D N 1.371 121.764 120.400 -0.012 0.000 2.149 112 D HA -0.059 4.580 4.640 -0.002 0.000 0.201 112 D C 1.694 177.925 176.300 -0.115 0.000 0.972 112 D CA 0.896 54.885 54.000 -0.018 0.000 0.835 112 D CB 0.099 40.954 40.800 0.091 0.000 0.966 112 D HN 0.296 nan 8.370 nan 0.000 0.476 113 R N 0.399 120.807 120.500 -0.153 0.000 2.299 113 R HA 0.007 4.346 4.340 -0.002 0.000 0.197 113 R C 1.286 177.356 176.300 -0.383 0.000 0.971 113 R CA 0.485 56.370 56.100 -0.357 0.000 1.030 113 R CB 0.093 30.234 30.300 -0.266 0.000 0.932 113 R HN 0.152 nan 8.270 nan 0.000 0.477 114 D N 0.563 120.810 120.400 -0.255 0.000 2.120 114 D HA -0.089 4.550 4.640 -0.002 0.000 0.202 114 D C 1.425 177.561 176.300 -0.273 0.000 0.972 114 D CA 1.444 55.300 54.000 -0.240 0.000 0.837 114 D CB 0.123 40.832 40.800 -0.151 0.000 0.989 114 D HN -0.086 nan 8.370 nan 0.000 0.469 115 T N -0.081 114.340 114.554 -0.221 0.000 2.665 115 T HA -0.208 4.141 4.350 -0.002 0.000 0.268 115 T C 1.966 176.506 174.700 -0.266 0.000 1.035 115 T CA 1.850 63.833 62.100 -0.196 0.000 1.151 115 T CB -0.656 68.128 68.868 -0.140 0.000 0.862 115 T HN 0.314 nan 8.240 nan 0.000 0.438 116 A N 1.341 123.924 122.820 -0.395 0.000 1.898 116 A HA -0.042 4.277 4.320 -0.002 0.000 0.216 116 A C 2.307 179.398 177.584 -0.822 0.000 1.181 116 A CA 1.667 53.396 52.037 -0.513 0.000 0.620 116 A CB -0.572 17.926 19.000 -0.836 0.000 0.819 116 A HN 0.440 nan 8.150 nan 0.000 0.442 117 R N -0.585 119.191 120.500 -1.207 0.000 2.096 117 R HA -0.159 4.180 4.340 -0.002 0.000 0.235 117 R C 2.213 178.148 176.300 -0.607 0.000 1.127 117 R CA 1.867 57.073 56.100 -1.490 0.000 0.968 117 R CB -0.249 29.500 30.300 -0.919 0.000 0.861 117 R HN 0.650 nan 8.270 nan 0.000 0.440 118 Q N 0.048 119.621 119.800 -0.378 0.000 2.187 118 Q HA -0.078 4.261 4.340 -0.002 0.000 0.199 118 Q C 2.024 177.944 176.000 -0.132 0.000 0.957 118 Q CA 1.231 56.913 55.803 -0.201 0.000 0.857 118 Q CB 0.089 28.730 28.738 -0.162 0.000 0.929 118 Q HN 0.395 nan 8.270 nan 0.000 0.453 119 L N -2.770 118.371 121.223 -0.138 0.000 2.395 119 L HA -0.002 4.337 4.340 -0.002 0.000 0.218 119 L C 1.789 178.590 176.870 -0.114 0.000 1.130 119 L CA 1.499 56.272 54.840 -0.111 0.000 0.826 119 L CB -0.528 41.462 42.059 -0.115 0.000 0.941 119 L HN 0.128 nan 8.230 nan 0.000 0.451 120 H N 1.403 120.391 119.070 -0.137 0.000 2.428 120 H HA 0.088 4.643 4.556 -0.002 0.000 0.296 120 H C 0.297 175.614 175.328 -0.018 0.000 1.062 120 H CA 1.250 57.273 56.048 -0.040 0.000 1.350 120 H CB 0.310 30.077 29.762 0.008 0.000 1.403 120 H HN 0.614 nan 8.280 nan 0.000 0.533 121 E N 1.371 121.605 120.200 0.056 0.000 2.127 121 E HA 0.393 4.742 4.350 -0.002 0.000 0.262 121 E C -0.782 175.822 176.600 0.007 0.000 1.144 121 E CA -0.197 56.228 56.400 0.041 0.000 1.144 121 E CB 0.886 30.602 29.700 0.026 0.000 1.297 121 E HN -0.037 nan 8.360 nan 0.000 0.469 129 T N -0.604 113.964 114.554 0.024 0.000 2.893 129 T HA 0.742 5.091 4.350 -0.002 0.000 0.279 129 T C 0.958 175.679 174.700 0.035 0.000 0.991 129 T CA 0.167 62.286 62.100 0.032 0.000 0.950 129 T CB 1.025 69.919 68.868 0.042 0.000 1.223 129 T HN 1.264 nan 8.240 nan 0.000 0.585 130 G N -0.753 108.075 108.800 0.046 0.000 2.568 130 G HA2 0.600 4.559 3.960 -0.002 0.000 0.293 130 G HA3 0.600 4.559 3.960 -0.002 0.000 0.293 130 G C -0.794 174.151 174.900 0.074 0.000 1.347 130 G CA -0.668 44.463 45.100 0.053 0.000 1.039 130 G HN 0.704 nan 8.290 nan 0.000 0.523 131 L N 1.004 122.288 121.223 0.103 0.000 2.307 131 L HA 0.327 4.666 4.340 -0.002 0.000 0.282 131 L C -2.092 174.884 176.870 0.178 0.000 1.051 131 L CA -1.601 53.320 54.840 0.136 0.000 0.804 131 L CB 2.043 44.210 42.059 0.181 0.000 1.197 131 L HN 0.232 nan 8.230 nan 0.000 0.431 132 P HA -0.025 nan 4.420 nan 0.000 0.265 132 P C -1.169 176.200 177.300 0.114 0.000 1.193 132 P CA 0.280 63.402 63.100 0.037 0.000 0.765 132 P CB 0.203 31.690 31.700 -0.356 0.000 0.823 133 F N 4.531 124.465 119.950 -0.026 0.000 2.434 133 F HA 0.370 4.896 4.527 -0.002 0.000 0.355 133 F C -0.931 174.866 175.800 -0.004 0.000 1.115 133 F CA -0.875 57.052 58.000 -0.122 0.000 1.010 133 F CB 1.021 39.892 39.000 -0.214 0.000 1.234 133 F HN -0.063 nan 8.300 nan 0.000 0.439 134 V N 5.950 125.662 119.914 -0.338 0.000 2.304 134 V HA 0.185 4.304 4.120 -0.002 0.000 0.269 134 V C 0.052 175.927 176.094 -0.365 0.000 1.036 134 V CA -0.659 61.531 62.300 -0.184 0.000 0.840 134 V CB 0.983 32.827 31.823 0.035 0.000 1.036 134 V HN 0.725 nan 8.190 nan 0.000 0.466 135 E N 4.350 124.378 120.200 -0.286 0.000 2.180 135 E HA 0.366 4.715 4.350 -0.002 0.000 0.283 135 E C -1.121 175.460 176.600 -0.032 0.000 1.061 135 E CA -0.351 55.962 56.400 -0.144 0.000 0.861 135 E CB 1.304 31.011 29.700 0.012 0.000 1.056 135 E HN 0.499 nan 8.360 nan 0.000 0.407 136 V N 6.691 126.626 119.914 0.036 0.000 2.347 136 V HA 0.112 4.231 4.120 -0.002 0.000 0.280 136 V C -0.550 175.637 176.094 0.155 0.000 1.021 136 V CA -0.621 61.709 62.300 0.050 0.000 0.847 136 V CB 0.869 32.701 31.823 0.016 0.000 0.990 136 V HN 0.643 nan 8.190 nan 0.000 0.444 137 Y N 5.005 125.275 120.300 -0.050 0.000 2.452 137 Y HA 0.424 4.974 4.550 -0.001 0.000 0.348 137 Y C 0.075 175.921 175.900 -0.090 0.000 0.985 137 Y CA -0.869 57.175 58.100 -0.094 0.000 1.214 137 Y CB 1.212 39.502 38.460 -0.284 0.000 1.136 137 Y HN 0.439 nan 8.280 nan 0.000 0.523 138 V N 6.374 126.306 119.914 0.030 0.000 2.356 138 V HA 0.030 4.149 4.120 -0.002 0.000 0.258 138 V C -0.305 175.552 176.094 -0.395 0.000 1.065 138 V CA -0.208 62.002 62.300 -0.149 0.000 0.935 138 V CB 0.545 32.335 31.823 -0.055 0.000 1.061 138 V HN 0.662 nan 8.190 nan 0.000 0.484 139 D N 4.901 124.972 120.400 -0.549 0.000 2.427 139 D HA 0.484 5.123 4.640 -0.002 0.000 0.226 139 D C -0.443 175.662 176.300 -0.324 0.000 1.076 139 D CA -0.131 53.450 54.000 -0.699 0.000 0.849 139 D CB 1.649 41.989 40.800 -0.766 0.000 1.052 139 D HN 0.447 nan 8.370 nan 0.000 0.515 140 V N 1.692 121.401 119.914 -0.341 0.000 2.823 140 V HA 0.782 4.901 4.120 -0.002 0.000 0.312 140 V C -2.710 173.158 176.094 -0.377 0.000 1.072 140 V CA -2.361 59.646 62.300 -0.487 0.000 0.937 140 V CB 1.701 33.269 31.823 -0.425 0.000 1.013 140 V HN 0.279 nan 8.190 nan 0.000 0.430 141 P HA 0.107 nan 4.420 nan 0.000 0.267 141 P C 0.821 177.995 177.300 -0.209 0.000 1.200 141 P CA 0.147 63.094 63.100 -0.256 0.000 0.772 141 P CB 1.129 32.669 31.700 -0.266 0.000 0.855 142 V N 2.929 122.771 119.914 -0.119 0.000 2.594 142 V HA -0.198 3.921 4.120 -0.002 0.000 0.253 142 V C 1.834 177.819 176.094 -0.182 0.000 1.069 142 V CA 2.069 64.305 62.300 -0.106 0.000 1.082 142 V CB -0.928 30.894 31.823 -0.002 0.000 0.680 142 V HN 0.640 nan 8.190 nan 0.000 0.469 143 E N -0.419 119.692 120.200 -0.148 0.000 2.358 143 E HA -0.094 4.255 4.350 -0.002 0.000 0.195 143 E C 2.057 178.552 176.600 -0.175 0.000 1.010 143 E CA 1.260 57.570 56.400 -0.150 0.000 0.856 143 E CB -0.513 29.134 29.700 -0.088 0.000 0.795 143 E HN 0.518 nan 8.360 nan 0.000 0.504 144 V N 1.767 121.558 119.914 -0.204 0.000 2.548 144 V HA -0.129 3.990 4.120 -0.002 0.000 0.249 144 V C 2.590 178.554 176.094 -0.216 0.000 1.055 144 V CA 1.573 63.757 62.300 -0.194 0.000 1.065 144 V CB -0.563 31.091 31.823 -0.281 0.000 0.681 144 V HN 0.402 nan 8.190 nan 0.000 0.462 145 A N -0.036 122.612 122.820 -0.286 0.000 1.898 145 A HA -0.191 4.128 4.320 -0.002 0.000 0.216 145 A C 2.111 179.334 177.584 -0.600 0.000 1.181 145 A CA 1.590 53.417 52.037 -0.349 0.000 0.620 145 A CB -0.351 18.475 19.000 -0.290 0.000 0.819 145 A HN 0.621 nan 8.150 nan 0.000 0.442 146 E N -0.714 119.045 120.200 -0.736 0.000 2.358 146 E HA -0.147 4.202 4.350 -0.002 0.000 0.195 146 E C 1.997 178.430 176.600 -0.277 0.000 1.010 146 E CA 0.797 56.788 56.400 -0.681 0.000 0.856 146 E CB -0.060 29.359 29.700 -0.468 0.000 0.795 146 E HN 0.815 nan 8.360 nan 0.000 0.504 147 Q N 0.947 120.619 119.800 -0.213 0.000 2.302 147 Q HA -0.038 4.301 4.340 -0.002 0.000 0.202 147 Q C 1.810 177.762 176.000 -0.080 0.000 0.936 147 Q CA 0.400 56.134 55.803 -0.115 0.000 0.886 147 Q CB 0.347 29.028 28.738 -0.095 0.000 0.986 147 Q HN 0.156 nan 8.270 nan 0.000 0.487 148 R N 0.561 121.007 120.500 -0.090 0.000 2.054 148 R HA -0.042 4.297 4.340 -0.002 0.000 0.223 148 R C 0.272 176.563 176.300 -0.015 0.000 1.176 148 R CA 0.843 56.917 56.100 -0.043 0.000 0.934 148 R CB -0.242 30.035 30.300 -0.037 0.000 0.828 148 R HN 0.135 nan 8.270 nan 0.000 0.441 149 D N -0.091 120.317 120.400 0.015 0.000 2.802 149 D HA -0.070 4.569 4.640 -0.002 0.000 0.229 149 D C -1.931 174.413 176.300 0.072 0.000 1.203 149 D CA 0.109 54.172 54.000 0.106 0.000 0.712 149 D CB -0.133 40.719 40.800 0.087 0.000 0.973 149 D HN 0.149 nan 8.370 nan 0.000 0.407 150 P HA -0.018 nan 4.420 nan 0.000 0.233 150 P C 0.822 178.140 177.300 0.031 0.000 1.167 150 P CA 0.811 63.931 63.100 0.033 0.000 0.770 150 P CB 0.324 32.038 31.700 0.025 0.000 0.837 151 K N -2.619 117.809 120.400 0.047 0.000 2.440 151 K HA 0.309 4.628 4.320 -0.002 0.000 0.207 151 K C 1.015 177.626 176.600 0.018 0.000 1.112 151 K CA 0.529 56.834 56.287 0.030 0.000 1.036 151 K CB 0.471 32.994 32.500 0.038 0.000 0.935 151 K HN 0.016 nan 8.250 nan 0.000 0.564 152 G N 1.723 110.541 108.800 0.029 0.000 2.148 152 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.254 152 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.254 152 G C 0.738 175.611 174.900 -0.044 0.000 0.981 152 G CA 0.374 45.477 45.100 0.006 0.000 0.670 152 G HN 0.179 nan 8.290 nan 0.000 0.528 153 L N -1.342 119.843 121.223 -0.065 0.000 1.989 153 L HA -0.109 4.230 4.340 -0.002 0.000 0.211 153 L C 2.572 179.096 176.870 -0.576 0.000 1.071 153 L CA 2.017 56.684 54.840 -0.289 0.000 0.749 153 L CB -0.527 41.414 42.059 -0.197 0.000 0.890 153 L HN 0.343 nan 8.230 nan 0.000 0.431 154 Y N 0.387 120.466 120.300 -0.368 0.000 2.315 154 Y HA -0.325 4.224 4.550 -0.001 0.000 0.288 154 Y C 2.796 178.550 175.900 -0.245 0.000 1.154 154 Y CA 1.939 59.845 58.100 -0.323 0.000 1.229 154 Y CB -0.629 37.790 38.460 -0.069 0.000 0.980 154 Y HN 0.191 nan 8.280 nan 0.000 0.540 155 K N 0.751 121.132 120.400 -0.033 0.000 2.031 155 K HA -0.112 4.207 4.320 -0.002 0.000 0.205 155 K C 1.833 178.376 176.600 -0.095 0.000 1.049 155 K CA 1.621 57.883 56.287 -0.040 0.000 0.939 155 K CB -0.717 31.770 32.500 -0.022 0.000 0.717 155 K HN 0.343 nan 8.250 nan 0.000 0.438 156 K N 0.131 120.444 120.400 -0.146 0.000 2.209 156 K HA 0.017 4.336 4.320 -0.002 0.000 0.204 156 K C 2.456 178.939 176.600 -0.195 0.000 1.048 156 K CA 1.081 57.277 56.287 -0.150 0.000 0.940 156 K CB -0.154 32.253 32.500 -0.154 0.000 0.729 156 K HN 0.412 nan 8.250 nan 0.000 0.451 157 A N 1.039 123.657 122.820 -0.337 0.000 1.970 157 A HA -0.063 4.256 4.320 -0.002 0.000 0.216 157 A C 1.867 179.375 177.584 -0.127 0.000 1.170 157 A CA 0.874 52.703 52.037 -0.345 0.000 0.645 157 A CB -0.106 18.414 19.000 -0.800 0.000 0.816 157 A HN 0.133 nan 8.150 nan 0.000 0.447 158 R N -0.150 120.301 120.500 -0.081 0.000 2.236 158 R HA -0.006 4.333 4.340 -0.002 0.000 0.208 158 R C 1.463 177.753 176.300 -0.017 0.000 1.036 158 R CA 0.981 57.073 56.100 -0.014 0.000 1.001 158 R CB -0.054 30.254 30.300 0.013 0.000 0.896 158 R HN 0.663 nan 8.270 nan 0.000 0.464 159 E N -0.556 119.622 120.200 -0.037 0.000 2.170 159 E HA 0.003 4.352 4.350 -0.002 0.000 0.191 159 E C 1.079 177.667 176.600 -0.020 0.000 0.981 159 E CA 0.810 57.194 56.400 -0.026 0.000 0.830 159 E CB 0.292 29.972 29.700 -0.032 0.000 0.775 159 E HN 0.479 nan 8.360 nan 0.000 0.470 160 G N 0.748 109.530 108.800 -0.030 0.000 2.179 160 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.220 160 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.220 160 G C 1.160 176.049 174.900 -0.019 0.000 0.990 160 G CA 0.287 45.379 45.100 -0.015 0.000 0.646 160 G HN 0.179 nan 8.290 nan 0.000 0.517 161 V N 0.688 120.581 119.914 -0.035 0.000 2.282 161 V HA -0.037 4.082 4.120 -0.002 0.000 0.249 161 V C 1.722 177.799 176.094 -0.029 0.000 1.057 161 V CA 2.221 64.502 62.300 -0.032 0.000 1.032 161 V CB -0.230 31.565 31.823 -0.046 0.000 0.645 161 V HN 0.696 nan 8.190 nan 0.000 0.447 162 I N 0.920 121.458 120.570 -0.054 0.000 2.412 162 I HA 0.427 4.596 4.170 -0.002 0.000 0.296 162 I C -0.003 176.124 176.117 0.016 0.000 0.987 162 I CA -0.798 60.485 61.300 -0.028 0.000 1.180 162 I CB 1.357 39.310 38.000 -0.077 0.000 1.340 162 I HN 0.229 nan 8.210 nan 0.000 0.455 163 K N 4.597 125.033 120.400 0.060 0.000 2.156 163 K HA 0.576 4.895 4.320 -0.002 0.000 0.254 163 K C -0.003 176.667 176.600 0.118 0.000 0.950 163 K CA 0.511 56.843 56.287 0.076 0.000 0.849 163 K CB 1.525 34.058 32.500 0.055 0.000 1.100 163 K HN 0.832 nan 8.250 nan 0.000 0.434 164 E N 1.977 122.248 120.200 0.117 0.000 2.246 164 E HA -0.217 4.132 4.350 -0.002 0.000 0.211 164 E C -1.479 175.206 176.600 0.142 0.000 1.278 164 E CA 1.135 57.605 56.400 0.117 0.000 0.694 164 E CB -2.351 27.404 29.700 0.093 0.000 1.166 164 E HN 0.514 nan 8.360 nan 0.000 0.370 165 F N 1.133 121.077 119.950 -0.010 0.000 2.410 165 F HA 0.488 5.014 4.527 -0.002 0.000 0.349 165 F C 1.133 176.905 175.800 -0.046 0.000 1.117 165 F CA -0.024 57.944 58.000 -0.053 0.000 1.104 165 F CB 1.604 40.543 39.000 -0.103 0.000 1.122 165 F HN 0.145 nan 8.300 nan 0.000 0.483 166 T N 5.135 119.353 114.554 -0.560 0.000 2.822 166 T HA 0.317 4.666 4.350 -0.002 0.000 0.288 166 T C 0.947 175.541 174.700 -0.177 0.000 0.991 166 T CA 1.445 63.347 62.100 -0.330 0.000 1.176 166 T CB 0.098 68.758 68.868 -0.347 0.000 0.951 166 T HN 1.084 nan 8.240 nan 0.000 0.526 167 G N 2.824 111.636 108.800 0.019 0.000 2.234 167 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.235 167 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.235 167 G C 0.686 175.696 174.900 0.184 0.000 0.997 167 G CA 0.198 45.374 45.100 0.128 0.000 0.623 167 G HN 0.595 nan 8.290 nan 0.000 0.514 168 I N 0.623 121.320 120.570 0.211 0.000 3.518 168 I HA 0.248 4.417 4.170 -0.002 0.000 0.260 168 I C 1.978 178.182 176.117 0.145 0.000 1.148 168 I CA 1.930 63.356 61.300 0.210 0.000 1.440 168 I CB -0.373 37.794 38.000 0.278 0.000 1.485 168 I HN 0.652 nan 8.210 nan 0.000 0.456 169 S N 0.328 116.119 115.700 0.152 0.000 2.902 169 S HA 0.787 5.256 4.470 -0.002 0.000 0.250 169 S C 0.039 174.697 174.600 0.096 0.000 1.046 169 S CA -0.119 58.147 58.200 0.110 0.000 1.069 169 S CB 0.431 63.694 63.200 0.105 0.000 0.967 169 S HN 0.387 nan 8.310 nan 0.000 0.530 170 A N 1.378 124.245 122.820 0.079 0.000 2.590 170 A HA 0.751 5.070 4.320 -0.002 0.000 0.296 170 A C -3.493 174.097 177.584 0.010 0.000 1.050 170 A CA -1.128 50.942 52.037 0.054 0.000 0.697 170 A CB 0.595 19.625 19.000 0.050 0.000 1.277 170 A HN 0.211 nan 8.150 nan 0.000 0.411 171 P HA 0.467 nan 4.420 nan 0.000 0.286 171 P C -1.312 175.907 177.300 -0.135 0.000 1.261 171 P CA -0.156 62.910 63.100 -0.057 0.000 0.821 171 P CB 0.513 32.178 31.700 -0.058 0.000 1.013 172 Y N 1.126 121.326 120.300 -0.166 0.000 2.328 172 Y HA 0.295 4.844 4.550 -0.002 0.000 0.337 172 Y C 0.032 175.835 175.900 -0.161 0.000 1.008 172 Y CA -0.373 57.613 58.100 -0.190 0.000 1.129 172 Y CB 1.300 39.696 38.460 -0.106 0.000 1.185 172 Y HN 0.331 nan 8.280 nan 0.000 0.476 173 E N 5.356 125.052 120.200 -0.841 0.000 2.028 173 E HA 0.436 4.785 4.350 -0.002 0.000 0.266 173 E C -0.602 175.509 176.600 -0.815 0.000 0.962 173 E CA -0.685 55.358 56.400 -0.596 0.000 0.784 173 E CB 0.853 30.323 29.700 -0.383 0.000 1.114 173 E HN 0.747 nan 8.360 nan 0.000 0.414 174 A N 4.744 127.236 122.820 -0.547 0.000 2.511 174 A HA 0.190 4.509 4.320 -0.002 0.000 0.242 174 A C -2.077 175.224 177.584 -0.471 0.000 1.069 174 A CA -1.057 50.662 52.037 -0.530 0.000 0.763 174 A CB -0.277 18.600 19.000 -0.205 0.000 1.001 174 A HN 0.336 nan 8.150 nan 0.000 0.498 175 P HA 0.127 nan 4.420 nan 0.000 0.262 175 P C 0.724 177.917 177.300 -0.179 0.000 1.182 175 P CA 0.802 63.713 63.100 -0.314 0.000 0.761 175 P CB 0.794 32.320 31.700 -0.291 0.000 0.795 176 A N 4.275 127.036 122.820 -0.098 0.000 1.897 176 A HA -0.092 4.227 4.320 -0.002 0.000 0.215 176 A C 0.746 178.339 177.584 0.015 0.000 1.181 176 A CA 1.241 53.258 52.037 -0.034 0.000 0.620 176 A CB -0.567 18.416 19.000 -0.029 0.000 0.821 176 A HN 0.776 nan 8.150 nan 0.000 0.443 177 N N -0.492 118.217 118.700 0.014 0.000 2.751 177 N HA 0.322 5.061 4.740 -0.002 0.000 0.234 177 N C -3.310 172.225 175.510 0.042 0.000 1.403 177 N CA -1.187 51.892 53.050 0.050 0.000 0.747 177 N CB 0.601 39.117 38.487 0.049 0.000 1.326 177 N HN -0.057 nan 8.380 nan 0.000 0.532 178 P HA 0.001 nan 4.420 nan 0.000 0.269 178 P C 0.704 177.998 177.300 -0.009 0.000 1.205 178 P CA 0.034 63.151 63.100 0.028 0.000 0.780 178 P CB 1.023 32.765 31.700 0.069 0.000 0.858 179 E N -0.244 119.903 120.200 -0.088 0.000 2.106 179 E HA -0.026 4.323 4.350 -0.002 0.000 0.192 179 E C 0.094 176.444 176.600 -0.416 0.000 0.984 179 E CA 1.057 57.291 56.400 -0.276 0.000 0.806 179 E CB 0.007 29.474 29.700 -0.387 0.000 0.750 179 E HN 0.145 nan 8.360 nan 0.000 0.458 180 V N 0.669 120.428 119.914 -0.258 0.000 2.577 180 V HA 0.220 4.339 4.120 -0.002 0.000 0.303 180 V C -0.964 175.161 176.094 0.052 0.000 1.042 180 V CA -0.962 61.252 62.300 -0.143 0.000 0.872 180 V CB 1.707 33.429 31.823 -0.168 0.000 0.998 180 V HN 0.176 nan 8.190 nan 0.000 0.423 181 H N 4.332 123.404 119.070 0.002 0.000 2.725 181 H HA 0.539 5.094 4.556 -0.002 0.000 0.283 181 H C -1.254 174.064 175.328 -0.017 0.000 1.110 181 H CA -0.539 55.537 56.048 0.046 0.000 1.289 181 H CB 1.440 31.254 29.762 0.086 0.000 1.400 181 H HN 0.393 nan 8.280 nan 0.000 0.493 182 V N 6.611 126.650 119.914 0.209 0.000 2.348 182 V HA 0.157 4.276 4.120 -0.002 0.000 0.270 182 V C 0.379 176.536 176.094 0.105 0.000 1.037 182 V CA -0.757 61.611 62.300 0.115 0.000 0.872 182 V CB 0.690 32.534 31.823 0.036 0.000 1.002 182 V HN 0.588 nan 8.190 nan 0.000 0.464 183 K N 3.977 124.450 120.400 0.122 0.000 2.110 183 K HA 0.124 4.442 4.320 -0.002 0.000 0.260 183 K C 0.639 177.362 176.600 0.205 0.000 1.126 183 K CA 0.176 56.572 56.287 0.181 0.000 1.005 183 K CB -0.159 32.435 32.500 0.156 0.000 1.336 183 K HN 0.582 nan 8.250 nan 0.000 0.369 184 N N 4.234 123.055 118.700 0.201 0.000 3.245 184 N HA 0.012 4.751 4.740 -0.002 0.000 0.296 184 N C -1.568 174.097 175.510 0.259 0.000 1.254 184 N CA -0.247 52.885 53.050 0.136 0.000 1.190 184 N CB 0.175 38.682 38.487 0.033 0.000 1.460 184 N HN 0.407 nan 8.380 nan 0.000 0.538 185 Y N -1.758 118.511 120.300 -0.051 0.000 2.661 185 Y HA 0.184 4.733 4.550 -0.002 0.000 0.339 185 Y C -0.598 175.278 175.900 -0.040 0.000 1.186 185 Y CA -1.416 56.656 58.100 -0.047 0.000 1.137 185 Y CB 0.238 38.666 38.460 -0.053 0.000 1.354 185 Y HN 0.152 nan 8.280 nan 0.000 0.469 186 E N 1.015 121.094 120.200 -0.201 0.000 2.440 186 E HA -0.231 4.118 4.350 -0.002 0.000 0.246 186 E C -1.206 175.269 176.600 -0.208 0.000 1.165 186 E CA 1.400 57.647 56.400 -0.255 0.000 0.726 186 E CB -1.066 28.370 29.700 -0.439 0.000 1.271 186 E HN 0.682 nan 8.360 nan 0.000 0.397 187 L N -1.168 119.983 121.223 -0.120 0.000 2.676 187 L HA 0.378 4.717 4.340 -0.002 0.000 0.262 187 L C -2.751 174.094 176.870 -0.042 0.000 0.932 187 L CA -1.387 53.403 54.840 -0.083 0.000 0.932 187 L CB 1.706 43.713 42.059 -0.088 0.000 1.355 187 L HN -0.289 nan 8.230 nan 0.000 0.421 188 P HA 0.118 nan 4.420 nan 0.000 0.266 188 P C 0.974 178.264 177.300 -0.017 0.000 1.195 188 P CA -0.333 62.753 63.100 -0.023 0.000 0.768 188 P CB 0.859 32.546 31.700 -0.022 0.000 0.838 189 V N 2.114 122.019 119.914 -0.016 0.000 2.380 189 V HA -0.272 3.847 4.120 -0.002 0.000 0.251 189 V C 2.315 178.403 176.094 -0.010 0.000 1.063 189 V CA 2.143 64.434 62.300 -0.015 0.000 1.055 189 V CB -1.019 30.790 31.823 -0.022 0.000 0.657 189 V HN 0.699 nan 8.190 nan 0.000 0.455 190 Q N -0.628 119.167 119.800 -0.008 0.000 2.378 190 Q HA -0.151 4.188 4.340 -0.002 0.000 0.205 190 Q C 1.276 177.280 176.000 0.006 0.000 0.954 190 Q CA 1.476 57.281 55.803 0.003 0.000 0.901 190 Q CB -0.505 28.236 28.738 0.005 0.000 0.981 190 Q HN 0.536 nan 8.270 nan 0.000 0.483 191 D N 1.516 121.915 120.400 -0.001 0.000 2.234 191 D HA 0.094 4.732 4.640 -0.002 0.000 0.205 191 D C 1.659 177.962 176.300 0.004 0.000 0.962 191 D CA 1.344 55.344 54.000 -0.000 0.000 0.855 191 D CB 0.080 40.873 40.800 -0.011 0.000 0.951 191 D HN 0.412 nan 8.370 nan 0.000 0.500 192 A N 0.137 122.959 122.820 0.003 0.000 1.975 192 A HA -0.008 4.311 4.320 -0.002 0.000 0.215 192 A C 2.263 179.857 177.584 0.018 0.000 1.170 192 A CA 0.459 52.501 52.037 0.009 0.000 0.656 192 A CB -0.308 18.695 19.000 0.005 0.000 0.821 192 A HN 0.115 nan 8.150 nan 0.000 0.449 193 V N -0.103 119.821 119.914 0.016 0.000 2.548 193 V HA -0.149 3.970 4.120 -0.002 0.000 0.249 193 V C 2.491 178.608 176.094 0.037 0.000 1.055 193 V CA 2.201 64.516 62.300 0.025 0.000 1.065 193 V CB -0.372 31.465 31.823 0.024 0.000 0.681 193 V HN 0.436 nan 8.190 nan 0.000 0.462 194 K N 0.067 120.487 120.400 0.032 0.000 2.155 194 K HA -0.116 4.203 4.320 -0.002 0.000 0.203 194 K C 2.156 178.785 176.600 0.048 0.000 1.052 194 K CA 1.124 57.433 56.287 0.037 0.000 0.948 194 K CB -0.314 32.202 32.500 0.026 0.000 0.728 194 K HN 0.502 nan 8.250 nan 0.000 0.448 195 Q N -0.141 119.685 119.800 0.045 0.000 2.124 195 Q HA -0.121 4.218 4.340 -0.002 0.000 0.202 195 Q C 1.784 177.839 176.000 0.092 0.000 0.977 195 Q CA 1.566 57.404 55.803 0.058 0.000 0.850 195 Q CB -0.018 28.746 28.738 0.042 0.000 0.901 195 Q HN 0.333 nan 8.270 nan 0.000 0.429 196 I N -0.054 120.567 120.570 0.084 0.000 2.333 196 I HA -0.232 3.937 4.170 -0.002 0.000 0.246 196 I C 2.058 178.270 176.117 0.159 0.000 1.106 196 I CA 0.734 62.102 61.300 0.114 0.000 1.411 196 I CB -0.048 37.997 38.000 0.074 0.000 1.082 196 I HN 0.228 nan 8.210 nan 0.000 0.420 197 I N 0.520 121.155 120.570 0.109 0.000 2.439 197 I HA -0.238 3.931 4.170 -0.002 0.000 0.251 197 I C 1.800 177.970 176.117 0.087 0.000 1.139 197 I CA 1.089 62.448 61.300 0.098 0.000 1.438 197 I CB -0.397 37.642 38.000 0.065 0.000 1.085 197 I HN 0.232 nan 8.210 nan 0.000 0.427 198 D N 0.184 120.635 120.400 0.085 0.000 2.178 198 D HA -0.219 4.420 4.640 -0.002 0.000 0.202 198 D C 1.879 178.217 176.300 0.063 0.000 0.974 198 D CA 1.191 55.227 54.000 0.059 0.000 0.841 198 D CB -0.208 40.625 40.800 0.055 0.000 0.953 198 D HN 0.387 nan 8.370 nan 0.000 0.478 199 Y N 1.349 121.659 120.300 0.018 0.000 2.293 199 Y HA -0.085 4.464 4.550 -0.002 0.000 0.291 199 Y C 2.060 177.956 175.900 -0.006 0.000 1.137 199 Y CA 1.052 59.158 58.100 0.010 0.000 1.202 199 Y CB -0.210 38.273 38.460 0.037 0.000 0.990 199 Y HN -0.107 nan 8.280 nan 0.000 0.537 200 L N -0.173 121.071 121.223 0.035 0.000 2.046 200 L HA -0.210 4.129 4.340 -0.002 0.000 0.208 200 L C 1.940 178.706 176.870 -0.174 0.000 1.077 200 L CA 1.447 56.292 54.840 0.008 0.000 0.747 200 L CB -0.613 41.571 42.059 0.207 0.000 0.896 200 L HN 0.163 nan 8.230 nan 0.000 0.432 201 D N -0.617 119.717 120.400 -0.109 0.000 2.218 201 D HA -0.152 4.487 4.640 -0.002 0.000 0.204 201 D C 2.132 178.311 176.300 -0.202 0.000 0.976 201 D CA 1.239 55.172 54.000 -0.113 0.000 0.853 201 D CB -0.114 40.653 40.800 -0.054 0.000 0.939 201 D HN 0.185 nan 8.370 nan 0.000 0.481 202 T N 0.286 114.662 114.554 -0.297 0.000 2.881 202 T HA -0.089 4.260 4.350 -0.002 0.000 0.270 202 T C 1.518 175.964 174.700 -0.424 0.000 1.068 202 T CA 0.950 62.852 62.100 -0.330 0.000 1.131 202 T CB 0.199 68.841 68.868 -0.378 0.000 0.871 202 T HN -0.005 nan 8.240 nan 0.000 0.479 203 K N -0.168 119.844 120.400 -0.646 0.000 2.358 203 K HA 0.316 4.635 4.320 -0.002 0.000 0.197 203 K C 1.450 177.728 176.600 -0.536 0.000 1.025 203 K CA 0.479 56.283 56.287 -0.804 0.000 1.104 203 K CB 0.476 31.905 32.500 -1.786 0.000 0.855 203 K HN 0.357 nan 8.250 nan 0.000 0.531 204 G N 1.388 110.001 108.800 -0.311 0.000 2.155 204 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.257 204 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.257 204 G C 0.837 175.758 174.900 0.036 0.000 0.983 204 G CA 0.568 45.605 45.100 -0.105 0.000 0.676 204 G HN 0.447 nan 8.290 nan 0.000 0.528 205 Y N -0.428 119.851 120.300 -0.035 0.000 2.274 205 Y HA 0.120 4.669 4.550 -0.002 0.000 0.290 205 Y C 1.835 177.742 175.900 0.011 0.000 1.145 205 Y CA 0.537 58.636 58.100 -0.003 0.000 1.203 205 Y CB 0.056 38.518 38.460 0.004 0.000 0.984 205 Y HN 0.272 nan 8.280 nan 0.000 0.533 206 L N 0.519 121.840 121.223 0.163 0.000 2.322 206 L HA 0.376 4.715 4.340 -0.002 0.000 0.269 206 L C -2.126 174.780 176.870 0.060 0.000 1.012 206 L CA -2.413 52.486 54.840 0.099 0.000 0.815 206 L CB 0.927 43.035 42.059 0.081 0.000 1.295 206 L HN -0.184 nan 8.230 nan 0.000 0.438 207 P HA 0.257 nan 4.420 nan 0.000 0.274 207 P C -0.882 176.431 177.300 0.022 0.000 1.246 207 P CA -0.430 62.689 63.100 0.031 0.000 0.795 207 P CB 1.004 32.721 31.700 0.030 0.000 1.006 208 A N 0.631 123.460 122.820 0.014 0.000 2.272 208 A HA 0.647 4.966 4.320 -0.002 0.000 0.275 208 A C 0.439 178.028 177.584 0.008 0.000 1.096 208 A CA -0.056 51.986 52.037 0.009 0.000 0.822 208 A CB -0.130 18.873 19.000 0.005 0.000 1.088 208 A HN 0.798 nan 8.150 nan 0.000 0.495 209 K N 0.000 120.403 120.400 0.005 0.000 2.780 209 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 209 K CA 0.000 56.289 56.287 0.004 0.000 0.838 209 K CB 0.000 32.502 32.500 0.003 0.000 1.064 209 K HN 0.000 nan 8.250 nan 0.000 0.543