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 1sb3_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKNILRLTLN GRAREDLVPD NMLLLDYLRE TVGLTGTKQG CDGGECGACT DATA SEQUENCE VLVDDRPRLA CSTLAHQVAG KKVETVESLA TQGTLSKLQA AFHEKLGTQC DATA SEQUENCE GFCTPGMIMA SEALLRKNPS PSRDEIKAAL AGNLCRCTGY VKIIKSVETA DATA SEQUENCE AAARLCE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 K N 2.842 123.254 120.400 0.020 0.000 2.130 2 K HA 0.576 4.896 4.320 0.000 0.000 0.268 2 K C -0.993 175.631 176.600 0.041 0.000 0.983 2 K CA -0.785 55.533 56.287 0.051 0.000 0.893 2 K CB 1.251 33.785 32.500 0.057 0.000 1.066 2 K HN 0.557 nan 8.250 nan 0.000 0.450 3 N N 1.724 120.478 118.700 0.091 0.000 2.357 3 N HA 0.361 5.101 4.740 0.000 0.000 0.284 3 N C -0.562 175.077 175.510 0.215 0.000 1.236 3 N CA -0.668 52.431 53.050 0.083 0.000 0.774 3 N CB 1.666 40.109 38.487 -0.073 0.000 1.534 3 N HN 0.364 nan 8.380 nan 0.000 0.478 4 I N 1.452 122.101 120.570 0.132 0.000 2.618 4 I HA -0.010 4.160 4.170 0.000 0.000 0.284 4 I C -0.055 176.130 176.117 0.113 0.000 1.146 4 I CA 0.154 61.513 61.300 0.099 0.000 1.425 4 I CB 0.291 38.322 38.000 0.051 0.000 1.383 4 I HN 0.213 nan 8.210 nan 0.000 0.562 5 L N 8.117 129.331 121.223 -0.016 0.000 2.376 5 L HA 0.513 4.853 4.340 0.000 0.000 0.275 5 L C -0.776 176.033 176.870 -0.101 0.000 0.987 5 L CA -0.190 54.558 54.840 -0.153 0.000 0.828 5 L CB 1.153 42.912 42.059 -0.501 0.000 1.249 5 L HN 0.479 nan 8.230 nan 0.000 0.409 6 R N 6.049 126.507 120.500 -0.069 0.000 2.494 6 R HA 0.883 5.223 4.340 0.000 0.000 0.305 6 R C -1.345 174.926 176.300 -0.048 0.000 0.959 6 R CA -0.749 55.328 56.100 -0.039 0.000 0.864 6 R CB 1.855 32.147 30.300 -0.014 0.000 1.159 6 R HN 0.728 nan 8.270 nan 0.000 0.446 7 L N -2.105 119.099 121.223 -0.032 0.000 2.933 7 L HA 0.621 4.961 4.340 0.000 0.000 0.271 7 L C -1.000 175.870 176.870 -0.001 0.000 1.071 7 L CA -0.907 53.917 54.840 -0.026 0.000 0.938 7 L CB 2.193 44.221 42.059 -0.050 0.000 1.534 7 L HN 0.259 nan 8.230 nan 0.000 0.396 8 T N 2.307 116.862 114.554 0.003 0.000 2.770 8 T HA 0.708 5.058 4.350 0.000 0.000 0.283 8 T C -1.144 173.567 174.700 0.018 0.000 0.988 8 T CA -0.103 62.003 62.100 0.010 0.000 0.957 8 T CB 1.215 70.085 68.868 0.004 0.000 0.930 8 T HN 0.627 nan 8.240 nan 0.000 0.443 9 L N 4.741 125.981 121.223 0.027 0.000 2.343 9 L HA 0.531 4.871 4.340 0.000 0.000 0.278 9 L C -0.084 176.793 176.870 0.012 0.000 0.996 9 L CA -0.088 54.772 54.840 0.033 0.000 0.831 9 L CB 0.622 42.720 42.059 0.065 0.000 1.232 9 L HN 0.570 nan 8.230 nan 0.000 0.413 10 N N 4.308 123.011 118.700 0.004 0.000 2.727 10 N HA -0.207 4.533 4.740 0.000 0.000 0.249 10 N C 0.977 176.484 175.510 -0.006 0.000 1.048 10 N CA 1.433 54.480 53.050 -0.006 0.000 0.714 10 N CB -1.295 37.184 38.487 -0.014 0.000 0.959 10 N HN 1.253 nan 8.380 nan 0.000 0.544 11 G N -1.537 107.262 108.800 -0.002 0.000 2.179 11 G HA2 -0.356 3.604 3.960 0.000 0.000 0.260 11 G HA3 -0.356 3.604 3.960 0.000 0.000 0.260 11 G C 0.030 174.930 174.900 -0.000 0.000 0.977 11 G CA 0.554 45.653 45.100 -0.002 0.000 0.641 11 G HN 0.599 nan 8.290 nan 0.000 0.533 12 R N 0.147 120.648 120.500 0.002 0.000 2.599 12 R HA 0.711 5.051 4.340 0.000 0.000 0.295 12 R C 0.256 176.562 176.300 0.010 0.000 0.963 12 R CA -0.225 55.877 56.100 0.004 0.000 0.883 12 R CB 1.790 32.091 30.300 0.001 0.000 1.171 12 R HN 0.518 nan 8.270 nan 0.000 0.450 13 A N 3.332 126.158 122.820 0.009 0.000 2.488 13 A HA 0.253 4.573 4.320 0.000 0.000 0.249 13 A C -0.151 177.444 177.584 0.019 0.000 1.083 13 A CA -0.096 51.948 52.037 0.011 0.000 0.768 13 A CB 0.274 19.279 19.000 0.007 0.000 1.017 13 A HN 0.500 nan 8.150 nan 0.000 0.496 14 R N 1.484 122.001 120.500 0.028 0.000 2.637 14 R HA 0.568 4.908 4.340 0.000 0.000 0.291 14 R C -0.913 175.405 176.300 0.031 0.000 0.963 14 R CA -0.464 55.663 56.100 0.046 0.000 0.901 14 R CB 1.839 32.197 30.300 0.098 0.000 1.160 14 R HN 0.886 nan 8.270 nan 0.000 0.457 15 E N 2.001 122.222 120.200 0.034 0.000 2.528 15 E HA 0.207 4.557 4.350 0.000 0.000 0.277 15 E C -1.466 175.155 176.600 0.035 0.000 0.980 15 E CA -0.259 56.154 56.400 0.021 0.000 0.796 15 E CB 0.869 30.579 29.700 0.016 0.000 1.427 15 E HN 0.423 nan 8.360 nan 0.000 0.394 16 D N 3.091 123.513 120.400 0.036 0.000 2.490 16 D HA 0.324 4.964 4.640 0.000 0.000 0.232 16 D C -0.324 176.001 176.300 0.042 0.000 1.053 16 D CA -0.605 53.431 54.000 0.060 0.000 0.914 16 D CB 1.976 42.863 40.800 0.145 0.000 1.431 16 D HN 0.357 nan 8.370 nan 0.000 0.483 17 L N 1.583 122.840 121.223 0.057 0.000 2.261 17 L HA 0.323 4.663 4.340 0.000 0.000 0.289 17 L C -0.693 176.225 176.870 0.080 0.000 1.059 17 L CA -0.486 54.393 54.840 0.065 0.000 0.816 17 L CB 0.983 43.075 42.059 0.055 0.000 1.191 17 L HN 0.006 nan 8.230 nan 0.000 0.431 18 V N 5.564 125.535 119.914 0.095 0.000 2.604 18 V HA 0.407 4.527 4.120 0.000 0.000 0.305 18 V C -2.224 173.999 176.094 0.215 0.000 1.043 18 V CA -2.067 60.293 62.300 0.099 0.000 0.888 18 V CB 2.069 33.815 31.823 -0.127 0.000 0.995 18 V HN 0.573 nan 8.190 nan 0.000 0.429 19 P HA 0.098 nan 4.420 nan 0.000 0.266 19 P C 0.106 177.509 177.300 0.173 0.000 1.195 19 P CA 0.145 63.320 63.100 0.124 0.000 0.768 19 P CB 0.611 32.361 31.700 0.083 0.000 0.838 20 D N 1.391 121.827 120.400 0.061 0.000 2.182 20 D HA -0.153 4.487 4.640 0.000 0.000 0.201 20 D C 1.141 177.473 176.300 0.053 0.000 0.986 20 D CA 1.442 55.423 54.000 -0.031 0.000 0.847 20 D CB -0.566 40.159 40.800 -0.125 0.000 0.942 20 D HN 0.605 nan 8.370 nan 0.000 0.467 21 N N -0.742 117.987 118.700 0.049 0.000 2.322 21 N HA -0.000 4.740 4.740 0.000 0.000 0.216 21 N C 0.283 175.829 175.510 0.059 0.000 1.144 21 N CA -0.222 52.855 53.050 0.044 0.000 0.830 21 N CB 0.128 38.631 38.487 0.027 0.000 1.034 21 N HN 0.060 nan 8.380 nan 0.000 0.484 22 M N 1.796 121.447 119.600 0.085 0.000 2.180 22 M HA 0.258 4.738 4.480 0.000 0.000 0.358 22 M C -0.703 175.635 176.300 0.063 0.000 1.233 22 M CA -0.630 54.716 55.300 0.077 0.000 1.114 22 M CB 1.042 33.698 32.600 0.094 0.000 1.594 22 M HN 0.144 nan 8.290 nan 0.000 0.467 23 L N 4.450 125.709 121.223 0.059 0.000 2.439 23 L HA 0.030 4.370 4.340 0.000 0.000 0.269 23 L C 1.151 178.063 176.870 0.069 0.000 1.179 23 L CA -0.553 54.317 54.840 0.051 0.000 0.828 23 L CB 0.639 42.725 42.059 0.045 0.000 1.106 23 L HN 0.812 nan 8.230 nan 0.000 0.467 24 L N 2.813 124.067 121.223 0.052 0.000 2.081 24 L HA -0.230 4.110 4.340 0.000 0.000 0.212 24 L C 1.991 178.931 176.870 0.117 0.000 1.080 24 L CA 1.729 56.619 54.840 0.083 0.000 0.754 24 L CB -0.495 41.590 42.059 0.042 0.000 0.893 24 L HN 0.657 nan 8.230 nan 0.000 0.433 25 L N -0.448 120.816 121.223 0.068 0.000 2.012 25 L HA -0.238 4.102 4.340 0.000 0.000 0.210 25 L C 2.038 178.936 176.870 0.048 0.000 1.073 25 L CA 2.152 57.020 54.840 0.047 0.000 0.748 25 L CB -1.031 41.048 42.059 0.033 0.000 0.891 25 L HN 0.340 nan 8.230 nan 0.000 0.431 26 D N -1.752 118.685 120.400 0.063 0.000 2.149 26 D HA -0.220 4.420 4.640 0.000 0.000 0.201 26 D C 2.005 178.342 176.300 0.061 0.000 0.972 26 D CA 1.500 55.532 54.000 0.053 0.000 0.835 26 D CB -0.390 40.444 40.800 0.056 0.000 0.966 26 D HN 0.514 nan 8.370 nan 0.000 0.476 27 Y N 1.766 122.057 120.300 -0.015 0.000 2.128 27 Y HA -0.197 4.354 4.550 0.000 0.000 0.284 27 Y C 2.121 178.005 175.900 -0.027 0.000 1.154 27 Y CA 1.411 59.496 58.100 -0.026 0.000 1.149 27 Y CB -0.504 37.931 38.460 -0.042 0.000 0.976 27 Y HN -0.103 nan 8.280 nan 0.000 0.505 28 L N -0.232 120.933 121.223 -0.095 0.000 2.027 28 L HA -0.201 4.139 4.340 0.000 0.000 0.206 28 L C 2.686 179.459 176.870 -0.162 0.000 1.074 28 L CA 1.750 56.482 54.840 -0.180 0.000 0.745 28 L CB -0.513 41.527 42.059 -0.032 0.000 0.898 28 L HN 0.120 nan 8.230 nan 0.000 0.433 29 R N -0.355 120.092 120.500 -0.087 0.000 2.090 29 R HA -0.089 4.251 4.340 0.000 0.000 0.228 29 R C 2.077 178.331 176.300 -0.076 0.000 1.110 29 R CA 1.190 57.248 56.100 -0.070 0.000 0.973 29 R CB -0.029 30.252 30.300 -0.033 0.000 0.869 29 R HN 0.444 nan 8.270 nan 0.000 0.440 30 E N -1.015 119.140 120.200 -0.075 0.000 2.162 30 E HA 0.025 4.375 4.350 0.000 0.000 0.193 30 E C 1.677 178.221 176.600 -0.093 0.000 0.953 30 E CA 0.842 57.205 56.400 -0.062 0.000 0.849 30 E CB 0.372 30.058 29.700 -0.024 0.000 0.810 30 E HN 0.139 nan 8.360 nan 0.000 0.470 31 T N 0.681 115.144 114.554 -0.153 0.000 2.809 31 T HA -0.048 4.302 4.350 0.000 0.000 0.260 31 T C 1.983 176.533 174.700 -0.250 0.000 1.039 31 T CA 0.883 62.873 62.100 -0.183 0.000 1.141 31 T CB 0.069 68.814 68.868 -0.206 0.000 0.869 31 T HN -0.056 nan 8.240 nan 0.000 0.437 32 V N 0.355 120.039 119.914 -0.383 0.000 3.235 32 V HA 0.307 4.427 4.120 0.000 0.000 0.259 32 V C 1.967 177.957 176.094 -0.173 0.000 1.133 32 V CA 0.748 62.871 62.300 -0.294 0.000 1.128 32 V CB -0.749 30.852 31.823 -0.371 0.000 0.757 32 V HN 0.701 nan 8.190 nan 0.000 0.469 33 G N 0.915 109.624 108.800 -0.151 0.000 2.147 33 G HA2 -0.250 3.710 3.960 0.000 0.000 0.244 33 G HA3 -0.250 3.710 3.960 0.000 0.000 0.244 33 G C 0.024 174.872 174.900 -0.087 0.000 1.005 33 G CA 0.089 45.131 45.100 -0.097 0.000 0.713 33 G HN 0.471 nan 8.290 nan 0.000 0.515 34 L N 1.825 122.986 121.223 -0.102 0.000 2.302 34 L HA 0.378 4.718 4.340 0.000 0.000 0.285 34 L C 1.823 178.648 176.870 -0.075 0.000 1.090 34 L CA 0.171 54.960 54.840 -0.084 0.000 0.866 34 L CB 0.929 42.935 42.059 -0.089 0.000 1.244 34 L HN 0.339 nan 8.230 nan 0.000 0.435 35 T N -2.559 111.956 114.554 -0.064 0.000 3.129 35 T HA 0.008 4.358 4.350 0.000 0.000 0.251 35 T C 1.754 176.404 174.700 -0.082 0.000 1.117 35 T CA 0.410 62.475 62.100 -0.060 0.000 1.034 35 T CB 0.321 69.165 68.868 -0.039 0.000 0.968 35 T HN 0.621 nan 8.240 nan 0.000 0.526 36 G N 1.892 110.637 108.800 -0.091 0.000 2.418 36 G HA2 -0.070 3.890 3.960 0.000 0.000 0.217 36 G HA3 -0.070 3.890 3.960 0.000 0.000 0.217 36 G C 0.781 175.589 174.900 -0.153 0.000 1.158 36 G CA 0.544 45.574 45.100 -0.118 0.000 0.771 36 G HN 0.538 nan 8.290 nan 0.000 0.545 37 T N 2.696 117.177 114.554 -0.121 0.000 2.817 37 T HA 0.344 4.694 4.350 0.000 0.000 0.295 37 T C 0.130 174.746 174.700 -0.141 0.000 0.958 37 T CA 0.049 62.077 62.100 -0.120 0.000 1.157 37 T CB 1.050 69.875 68.868 -0.071 0.000 0.898 37 T HN 0.042 nan 8.240 nan 0.000 0.536 38 K N 2.737 123.011 120.400 -0.210 0.000 2.168 38 K HA 0.411 4.731 4.320 0.000 0.000 0.239 38 K C -0.108 176.465 176.600 -0.046 0.000 0.999 38 K CA -0.822 55.327 56.287 -0.230 0.000 0.900 38 K CB 1.282 33.331 32.500 -0.752 0.000 1.111 38 K HN 0.560 nan 8.250 nan 0.000 0.452 39 Q N 0.025 119.885 119.800 0.100 0.000 2.357 39 Q HA 0.416 4.756 4.340 0.000 0.000 0.266 39 Q C 0.021 176.172 176.000 0.252 0.000 1.021 39 Q CA -0.348 55.535 55.803 0.134 0.000 0.784 39 Q CB 1.089 29.889 28.738 0.104 0.000 1.243 39 Q HN 0.879 nan 8.270 nan 0.000 0.465 40 G N 2.006 110.935 108.800 0.215 0.000 3.062 40 G HA2 0.194 4.154 3.960 0.000 0.000 0.228 40 G HA3 0.194 4.154 3.960 0.000 0.000 0.228 40 G C 0.100 175.067 174.900 0.111 0.000 1.094 40 G CA 0.551 45.790 45.100 0.230 0.000 0.782 40 G HN 0.738 nan 8.290 nan 0.000 0.541 41 C N -2.318 117.033 119.300 0.085 0.000 3.292 41 C HA 0.653 5.113 4.460 0.000 0.000 0.369 41 C C -0.281 174.736 174.990 0.046 0.000 1.664 41 C CA -0.657 58.394 59.018 0.055 0.000 1.204 41 C CB 1.335 29.106 27.740 0.052 0.000 1.978 41 C HN -0.025 nan 8.230 nan 0.000 0.435 42 D N 0.541 120.962 120.400 0.035 0.000 2.340 42 D HA 0.420 5.060 4.640 0.000 0.000 0.217 42 D C 0.741 177.058 176.300 0.028 0.000 1.081 42 D CA 1.423 55.440 54.000 0.029 0.000 0.842 42 D CB 0.518 41.331 40.800 0.022 0.000 0.934 42 D HN 1.349 nan 8.370 nan 0.000 0.511 43 G N -0.728 108.091 108.800 0.031 0.000 2.225 43 G HA2 0.357 4.317 3.960 0.000 0.000 0.184 43 G HA3 0.357 4.317 3.960 0.000 0.000 0.184 43 G C 0.668 175.584 174.900 0.027 0.000 2.549 43 G CA -0.070 45.047 45.100 0.027 0.000 0.925 43 G HN 0.250 nan 8.290 nan 0.000 0.550 44 G N 0.711 109.528 108.800 0.028 0.000 2.168 44 G HA2 -0.280 3.680 3.960 0.000 0.000 0.263 44 G HA3 -0.280 3.680 3.960 0.000 0.000 0.263 44 G C 0.753 175.670 174.900 0.029 0.000 0.977 44 G CA 1.200 46.316 45.100 0.026 0.000 0.659 44 G HN 0.876 nan 8.290 nan 0.000 0.533 45 E N -1.093 119.127 120.200 0.035 0.000 2.452 45 E HA 0.215 4.565 4.350 0.000 0.000 0.197 45 E C 2.264 178.893 176.600 0.049 0.000 1.022 45 E CA 0.831 57.253 56.400 0.038 0.000 0.890 45 E CB 0.119 29.841 29.700 0.036 0.000 0.918 45 E HN 0.967 nan 8.360 nan 0.000 0.496 46 C N -2.822 116.511 119.300 0.056 0.000 3.730 46 C HA 0.600 5.060 4.460 0.000 0.000 0.397 46 C C 1.790 176.823 174.990 0.072 0.000 1.468 46 C CA 0.186 59.248 59.018 0.072 0.000 1.931 46 C CB 0.008 27.800 27.740 0.087 0.000 2.773 46 C HN 0.422 nan 8.230 nan 0.000 0.692 47 G N 1.278 110.109 108.800 0.052 0.000 2.168 47 G HA2 -0.163 3.797 3.960 0.000 0.000 0.263 47 G HA3 -0.163 3.797 3.960 0.000 0.000 0.263 47 G C 1.234 176.149 174.900 0.026 0.000 0.977 47 G CA 0.868 45.991 45.100 0.039 0.000 0.659 47 G HN 1.577 nan 8.290 nan 0.000 0.533 48 A N -0.234 122.607 122.820 0.034 0.000 2.067 48 A HA 0.132 4.452 4.320 0.000 0.000 0.219 48 A C 2.471 180.020 177.584 -0.058 0.000 1.158 48 A CA 2.331 54.363 52.037 -0.010 0.000 0.661 48 A CB -0.804 18.220 19.000 0.039 0.000 0.801 48 A HN 1.811 nan 8.150 nan 0.000 0.452 49 C N -1.655 117.632 119.300 -0.022 0.000 2.693 49 C HA 0.356 4.817 4.460 0.000 0.000 0.286 49 C C 0.769 175.745 174.990 -0.024 0.000 1.277 49 C CA -0.462 58.539 59.018 -0.028 0.000 1.705 49 C CB -2.177 25.562 27.740 -0.002 0.000 1.879 49 C HN 0.316 nan 8.230 nan 0.000 0.607 50 T N 2.815 117.354 114.554 -0.025 0.000 2.888 50 T HA 0.429 4.779 4.350 0.000 0.000 0.301 50 T C 0.365 175.046 174.700 -0.031 0.000 1.001 50 T CA 0.673 62.761 62.100 -0.019 0.000 1.147 50 T CB 0.752 69.612 68.868 -0.014 0.000 0.931 50 T HN 0.865 nan 8.240 nan 0.000 0.541 51 V N 1.559 121.461 119.914 -0.020 0.000 3.156 51 V HA 0.739 4.859 4.120 0.000 0.000 0.310 51 V C -0.986 175.100 176.094 -0.014 0.000 1.234 51 V CA -1.407 60.880 62.300 -0.021 0.000 1.065 51 V CB 1.745 33.561 31.823 -0.012 0.000 1.088 51 V HN 0.713 nan 8.190 nan 0.000 0.451 52 L N 1.169 122.385 121.223 -0.013 0.000 2.317 52 L HA 0.759 5.099 4.340 0.000 0.000 0.281 52 L C -0.971 175.896 176.870 -0.004 0.000 1.024 52 L CA -0.833 54.002 54.840 -0.008 0.000 0.810 52 L CB 1.872 43.925 42.059 -0.010 0.000 1.240 52 L HN 0.517 nan 8.230 nan 0.000 0.427 53 V N 2.013 121.925 119.914 -0.003 0.000 2.409 53 V HA 0.228 4.348 4.120 0.000 0.000 0.290 53 V C -0.630 175.462 176.094 -0.003 0.000 1.017 53 V CA -0.570 61.728 62.300 -0.003 0.000 0.841 53 V CB 1.338 33.158 31.823 -0.004 0.000 1.003 53 V HN 0.815 nan 8.190 nan 0.000 0.426 54 D N 4.069 124.467 120.400 -0.003 0.000 2.689 54 D HA -0.185 4.455 4.640 0.000 0.000 0.237 54 D C 0.712 177.011 176.300 -0.002 0.000 1.148 54 D CA 1.410 55.408 54.000 -0.002 0.000 0.656 54 D CB -0.617 40.181 40.800 -0.003 0.000 1.050 54 D HN 0.952 nan 8.370 nan 0.000 0.426 55 D N -2.729 117.670 120.400 -0.002 0.000 2.837 55 D HA -0.216 4.424 4.640 0.000 0.000 0.195 55 D C 0.341 176.641 176.300 0.000 0.000 1.033 55 D CA 1.093 55.093 54.000 -0.001 0.000 1.021 55 D CB -0.317 40.483 40.800 0.001 0.000 1.101 55 D HN 0.369 nan 8.370 nan 0.000 0.431 56 R N 0.712 121.212 120.500 -0.000 0.000 2.604 56 R HA 0.473 4.813 4.340 0.000 0.000 0.287 56 R C -2.205 174.095 176.300 -0.000 0.000 0.970 56 R CA -1.782 54.318 56.100 0.001 0.000 0.946 56 R CB 0.532 30.832 30.300 0.001 0.000 1.127 56 R HN 0.056 nan 8.270 nan 0.000 0.473 57 P HA 0.225 nan 4.420 nan 0.000 0.271 57 P C -0.640 176.661 177.300 0.001 0.000 1.216 57 P CA -0.332 62.768 63.100 0.000 0.000 0.776 57 P CB 0.984 32.686 31.700 0.003 0.000 0.881 58 R N 2.635 123.135 120.500 0.000 0.000 2.584 58 R HA 0.436 4.776 4.340 0.000 0.000 0.276 58 R C -1.091 175.210 176.300 0.003 0.000 1.046 58 R CA -0.626 55.475 56.100 0.002 0.000 0.906 58 R CB 0.806 31.107 30.300 0.001 0.000 1.215 58 R HN 0.343 nan 8.270 nan 0.000 0.449 59 L N 4.876 126.103 121.223 0.007 0.000 2.342 59 L HA 0.308 4.648 4.340 0.000 0.000 0.285 59 L C 1.249 178.126 176.870 0.011 0.000 1.095 59 L CA -0.076 54.769 54.840 0.009 0.000 0.843 59 L CB 1.344 43.411 42.059 0.014 0.000 1.201 59 L HN 0.980 nan 8.230 nan 0.000 0.445 60 A N 2.752 125.578 122.820 0.010 0.000 2.024 60 A HA -0.200 4.120 4.320 0.000 0.000 0.220 60 A C 2.186 179.784 177.584 0.023 0.000 1.164 60 A CA 1.749 53.796 52.037 0.018 0.000 0.643 60 A CB -0.692 18.318 19.000 0.017 0.000 0.806 60 A HN 0.976 nan 8.150 nan 0.000 0.451 61 C N -2.233 117.080 119.300 0.022 0.000 2.481 61 C HA 0.251 4.711 4.460 0.000 0.000 0.275 61 C C 1.479 176.484 174.990 0.025 0.000 1.419 61 C CA 0.614 59.648 59.018 0.027 0.000 1.773 61 C CB -1.056 26.701 27.740 0.029 0.000 1.862 61 C HN 0.332 nan 8.230 nan 0.000 0.530 62 S N 0.657 116.369 115.700 0.021 0.000 2.661 62 S HA 0.302 4.772 4.470 0.000 0.000 0.245 62 S C -0.311 174.298 174.600 0.016 0.000 1.117 62 S CA -0.050 58.161 58.200 0.018 0.000 1.091 62 S CB 0.227 63.437 63.200 0.017 0.000 0.887 62 S HN 0.723 nan 8.310 nan 0.000 0.491 63 T N 1.940 116.504 114.554 0.016 0.000 2.971 63 T HA 0.419 4.769 4.350 0.000 0.000 0.304 63 T C -0.453 174.255 174.700 0.014 0.000 1.038 63 T CA -0.538 61.569 62.100 0.012 0.000 1.007 63 T CB 1.316 70.188 68.868 0.008 0.000 1.055 63 T HN 0.160 nan 8.240 nan 0.000 0.451 64 L N 2.405 123.637 121.223 0.014 0.000 2.380 64 L HA 0.370 4.710 4.340 0.000 0.000 0.273 64 L C 1.851 178.715 176.870 -0.009 0.000 1.138 64 L CA -0.534 54.319 54.840 0.021 0.000 0.832 64 L CB 0.703 42.786 42.059 0.040 0.000 1.124 64 L HN 0.923 nan 8.230 nan 0.000 0.454 65 A N 1.911 124.705 122.820 -0.043 0.000 1.940 65 A HA -0.236 4.084 4.320 0.000 0.000 0.219 65 A C 1.903 179.339 177.584 -0.247 0.000 1.176 65 A CA 1.634 53.557 52.037 -0.191 0.000 0.631 65 A CB -0.764 18.041 19.000 -0.325 0.000 0.814 65 A HN 0.910 nan 8.150 nan 0.000 0.446 66 H N -0.709 118.286 119.070 -0.125 0.000 2.545 66 H HA 0.003 4.559 4.556 -0.000 0.000 0.282 66 H C 1.957 177.238 175.328 -0.078 0.000 1.020 66 H CA 1.226 57.210 56.048 -0.107 0.000 1.243 66 H CB 0.054 29.771 29.762 -0.075 0.000 1.377 66 H HN 0.628 nan 8.280 nan 0.000 0.581 67 Q N 0.149 119.965 119.800 0.027 0.000 2.435 67 Q HA -0.024 4.317 4.340 0.000 0.000 0.207 67 Q C 1.347 177.336 176.000 -0.017 0.000 0.956 67 Q CA 0.906 56.715 55.803 0.010 0.000 0.917 67 Q CB 0.596 29.338 28.738 0.007 0.000 0.997 67 Q HN 0.449 nan 8.270 nan 0.000 0.497 68 V N -3.065 116.817 119.914 -0.053 0.000 3.342 68 V HA 0.440 4.560 4.120 0.000 0.000 0.322 68 V C 0.604 176.659 176.094 -0.065 0.000 1.370 68 V CA -0.335 61.932 62.300 -0.055 0.000 1.170 68 V CB -0.599 31.186 31.823 -0.062 0.000 1.101 68 V HN 0.080 nan 8.190 nan 0.000 0.442 69 A N 0.978 123.762 122.820 -0.060 0.000 2.567 69 A HA 0.451 4.771 4.320 0.000 0.000 0.240 69 A C 1.742 179.308 177.584 -0.029 0.000 1.053 69 A CA 0.916 52.923 52.037 -0.051 0.000 0.755 69 A CB -0.796 18.198 19.000 -0.010 0.000 0.978 69 A HN 2.081 nan 8.150 nan 0.000 0.507 70 G N 1.707 110.490 108.800 -0.029 0.000 2.189 70 G HA2 -0.262 3.698 3.960 0.000 0.000 0.267 70 G HA3 -0.262 3.698 3.960 0.000 0.000 0.267 70 G C 0.310 175.201 174.900 -0.014 0.000 0.975 70 G CA 1.135 46.225 45.100 -0.016 0.000 0.644 70 G HN 0.900 nan 8.290 nan 0.000 0.537 71 K N -0.387 120.002 120.400 -0.019 0.000 2.210 71 K HA 0.597 4.917 4.320 0.000 0.000 0.236 71 K C 0.106 176.700 176.600 -0.010 0.000 1.016 71 K CA -0.844 55.435 56.287 -0.013 0.000 0.913 71 K CB 1.226 33.717 32.500 -0.015 0.000 1.141 71 K HN 0.064 nan 8.250 nan 0.000 0.462 72 K N 1.771 122.167 120.400 -0.006 0.000 2.281 72 K HA 0.251 4.571 4.320 0.000 0.000 0.272 72 K C -1.317 175.283 176.600 -0.001 0.000 1.048 72 K CA -0.425 55.861 56.287 -0.002 0.000 0.898 72 K CB 0.840 33.339 32.500 -0.002 0.000 1.128 72 K HN 0.269 nan 8.250 nan 0.000 0.460 73 V N 4.133 124.050 119.914 0.005 0.000 2.513 73 V HA 0.370 4.490 4.120 0.000 0.000 0.299 73 V C -0.631 175.467 176.094 0.007 0.000 1.035 73 V CA -0.740 61.565 62.300 0.009 0.000 0.889 73 V CB 1.555 33.392 31.823 0.024 0.000 0.988 73 V HN 0.822 nan 8.190 nan 0.000 0.440 74 E N 2.042 122.241 120.200 -0.001 0.000 2.272 74 E HA 0.619 4.969 4.350 0.000 0.000 0.269 74 E C -0.678 175.911 176.600 -0.019 0.000 0.877 74 E CA -0.679 55.715 56.400 -0.010 0.000 0.755 74 E CB 2.549 32.242 29.700 -0.013 0.000 1.192 74 E HN 0.842 nan 8.360 nan 0.000 0.422 75 T N -1.945 112.593 114.554 -0.027 0.000 2.927 75 T HA 0.229 4.579 4.350 0.000 0.000 0.286 75 T C 0.936 175.603 174.700 -0.056 0.000 1.040 75 T CA -0.748 61.327 62.100 -0.042 0.000 1.010 75 T CB 1.419 70.260 68.868 -0.044 0.000 1.177 75 T HN 0.217 nan 8.240 nan 0.000 0.546 76 V N 0.711 120.580 119.914 -0.075 0.000 2.568 76 V HA -0.143 3.977 4.120 0.000 0.000 0.253 76 V C 2.258 178.307 176.094 -0.074 0.000 1.072 76 V CA 2.267 64.514 62.300 -0.088 0.000 1.084 76 V CB -1.095 30.659 31.823 -0.116 0.000 0.676 76 V HN 0.955 nan 8.190 nan 0.000 0.469 77 E N 0.462 120.623 120.200 -0.065 0.000 2.333 77 E HA -0.128 4.222 4.350 0.000 0.000 0.198 77 E C 2.198 178.772 176.600 -0.045 0.000 1.007 77 E CA 1.300 57.666 56.400 -0.056 0.000 0.845 77 E CB -0.203 29.465 29.700 -0.054 0.000 0.766 77 E HN 0.857 nan 8.360 nan 0.000 0.507 78 S N -0.442 115.233 115.700 -0.041 0.000 2.528 78 S HA 0.078 4.548 4.470 0.000 0.000 0.219 78 S C 1.777 176.359 174.600 -0.029 0.000 0.985 78 S CA -0.056 58.125 58.200 -0.031 0.000 0.914 78 S CB -0.079 63.106 63.200 -0.026 0.000 0.776 78 S HN 0.159 nan 8.310 nan 0.000 0.526 79 L N 1.261 122.462 121.223 -0.036 0.000 2.093 79 L HA 0.155 4.495 4.340 0.000 0.000 0.208 79 L C 1.819 178.675 176.870 -0.024 0.000 1.085 79 L CA 0.679 55.501 54.840 -0.031 0.000 0.755 79 L CB -0.923 41.110 42.059 -0.042 0.000 0.904 79 L HN 0.417 nan 8.230 nan 0.000 0.435 80 A N -0.196 122.607 122.820 -0.028 0.000 2.313 80 A HA 0.349 4.669 4.320 0.000 0.000 0.261 80 A C 0.068 177.641 177.584 -0.017 0.000 1.090 80 A CA -0.029 51.995 52.037 -0.022 0.000 0.807 80 A CB 0.212 19.196 19.000 -0.028 0.000 1.055 80 A HN 0.143 nan 8.150 nan 0.000 0.492 81 T N 2.740 117.286 114.554 -0.012 0.000 2.853 81 T HA 0.447 4.797 4.350 0.000 0.000 0.317 81 T C 0.014 174.707 174.700 -0.011 0.000 1.059 81 T CA -0.305 61.789 62.100 -0.010 0.000 0.954 81 T CB 0.613 69.478 68.868 -0.005 0.000 0.994 81 T HN 0.721 nan 8.240 nan 0.000 0.479 82 Q N 1.892 121.684 119.800 -0.013 0.000 1.675 82 Q HA -0.208 4.132 4.340 0.000 0.000 0.365 82 Q C 1.743 177.733 176.000 -0.017 0.000 0.856 82 Q CA 2.018 57.812 55.803 -0.014 0.000 0.832 82 Q CB -1.752 26.980 28.738 -0.011 0.000 3.604 82 Q HN 0.830 nan 8.270 nan 0.000 0.678 83 G N -0.072 108.718 108.800 -0.016 0.000 2.985 83 G HA2 0.190 4.150 3.960 0.000 0.000 0.209 83 G HA3 0.190 4.150 3.960 0.000 0.000 0.209 83 G C -0.037 174.851 174.900 -0.019 0.000 1.165 83 G CA 0.758 45.846 45.100 -0.020 0.000 0.776 83 G HN 0.266 nan 8.290 nan 0.000 0.541 84 T N 2.171 116.717 114.554 -0.013 0.000 2.749 84 T HA 0.403 4.753 4.350 0.000 0.000 0.295 84 T C 0.540 175.235 174.700 -0.008 0.000 0.936 84 T CA -0.350 61.746 62.100 -0.008 0.000 1.060 84 T CB 1.429 70.296 68.868 -0.002 0.000 0.904 84 T HN 0.004 nan 8.240 nan 0.000 0.500 85 L N 3.090 124.309 121.223 -0.006 0.000 2.461 85 L HA 0.222 4.562 4.340 0.000 0.000 0.272 85 L C 1.388 178.265 176.870 0.011 0.000 1.197 85 L CA -0.550 54.289 54.840 -0.002 0.000 0.836 85 L CB 0.178 42.241 42.059 0.007 0.000 1.105 85 L HN 0.721 nan 8.230 nan 0.000 0.477 86 S N 1.574 117.280 115.700 0.010 0.000 2.624 86 S HA 0.170 4.640 4.470 0.000 0.000 0.263 86 S C 0.807 175.430 174.600 0.039 0.000 1.287 86 S CA -0.645 57.565 58.200 0.018 0.000 0.990 86 S CB 1.153 64.359 63.200 0.011 0.000 0.950 86 S HN 0.604 nan 8.310 nan 0.000 0.561 87 K N -0.322 120.103 120.400 0.042 0.000 2.097 87 K HA -0.065 4.255 4.320 0.000 0.000 0.206 87 K C 1.893 178.545 176.600 0.087 0.000 1.049 87 K CA 1.152 57.473 56.287 0.056 0.000 0.933 87 K CB -0.514 32.012 32.500 0.044 0.000 0.717 87 K HN 0.506 nan 8.250 nan 0.000 0.442 88 L N 1.733 123.012 121.223 0.093 0.000 2.056 88 L HA -0.197 4.143 4.340 0.000 0.000 0.207 88 L C 2.042 179.040 176.870 0.213 0.000 1.078 88 L CA 1.719 56.653 54.840 0.158 0.000 0.749 88 L CB -0.322 41.807 42.059 0.117 0.000 0.901 88 L HN 0.148 nan 8.230 nan 0.000 0.433 89 Q N -0.688 119.176 119.800 0.107 0.000 2.079 89 Q HA -0.121 4.219 4.340 0.000 0.000 0.200 89 Q C 2.286 178.388 176.000 0.169 0.000 0.974 89 Q CA 1.531 57.389 55.803 0.092 0.000 0.840 89 Q CB -0.399 28.345 28.738 0.011 0.000 0.898 89 Q HN 0.675 nan 8.270 nan 0.000 0.430 90 A N 1.160 124.063 122.820 0.139 0.000 1.940 90 A HA -0.162 4.158 4.320 0.000 0.000 0.219 90 A C 2.270 179.965 177.584 0.184 0.000 1.176 90 A CA 1.653 53.788 52.037 0.164 0.000 0.631 90 A CB -0.766 18.301 19.000 0.111 0.000 0.814 90 A HN 0.403 nan 8.150 nan 0.000 0.446 91 A N -1.140 121.781 122.820 0.167 0.000 1.873 91 A HA 0.031 4.351 4.320 0.000 0.000 0.215 91 A C 1.945 179.600 177.584 0.117 0.000 1.186 91 A CA 1.459 53.563 52.037 0.112 0.000 0.616 91 A CB -0.771 18.282 19.000 0.089 0.000 0.823 91 A HN 0.433 nan 8.150 nan 0.000 0.442 92 F N -0.389 119.597 119.950 0.059 0.000 2.126 92 F HA -0.209 4.317 4.527 -0.000 0.000 0.299 92 F C 2.352 178.207 175.800 0.090 0.000 1.096 92 F CA 2.080 60.117 58.000 0.062 0.000 1.255 92 F CB -0.688 38.346 39.000 0.057 0.000 0.997 92 F HN 0.537 nan 8.300 nan 0.000 0.479 93 H N 0.078 119.264 119.070 0.194 0.000 2.270 93 H HA -0.124 4.432 4.556 -0.000 0.000 0.299 93 H C 2.035 177.399 175.328 0.059 0.000 1.077 93 H CA 2.371 58.482 56.048 0.106 0.000 1.294 93 H CB -0.368 29.441 29.762 0.079 0.000 1.371 93 H HN 0.305 nan 8.280 nan 0.000 0.491 94 E N -0.337 119.814 120.200 -0.082 0.000 2.106 94 E HA -0.100 4.250 4.350 0.000 0.000 0.192 94 E C 1.595 178.126 176.600 -0.115 0.000 0.984 94 E CA 0.916 57.211 56.400 -0.174 0.000 0.806 94 E CB 0.224 29.885 29.700 -0.066 0.000 0.750 94 E HN 0.273 nan 8.360 nan 0.000 0.458 95 K N 0.185 120.541 120.400 -0.074 0.000 2.404 95 K HA 0.091 4.411 4.320 0.000 0.000 0.194 95 K C 0.263 176.817 176.600 -0.078 0.000 1.023 95 K CA -0.155 56.081 56.287 -0.084 0.000 1.094 95 K CB 0.329 32.764 32.500 -0.108 0.000 0.841 95 K HN 0.040 nan 8.250 nan 0.000 0.523 96 L N 0.353 121.544 121.223 -0.054 0.000 3.548 96 L HA -0.171 4.169 4.340 0.000 0.000 0.443 96 L C 0.596 177.456 176.870 -0.017 0.000 1.286 96 L CA 0.767 55.597 54.840 -0.017 0.000 0.863 96 L CB -1.452 40.591 42.059 -0.027 0.000 1.734 96 L HN 0.295 nan 8.230 nan 0.000 0.873 97 G N -0.788 107.989 108.800 -0.038 0.000 3.088 97 G HA2 0.265 4.225 3.960 0.000 0.000 0.212 97 G HA3 0.265 4.225 3.960 0.000 0.000 0.212 97 G C 0.572 175.584 174.900 0.186 0.000 1.173 97 G CA 0.770 45.816 45.100 -0.090 0.000 0.779 97 G HN 0.531 nan 8.290 nan 0.000 0.540 98 T N -1.084 113.583 114.554 0.188 0.000 2.928 98 T HA 0.491 4.841 4.350 0.000 0.000 0.296 98 T C 0.241 175.009 174.700 0.114 0.000 1.000 98 T CA -0.536 61.678 62.100 0.190 0.000 0.989 98 T CB 1.963 70.970 68.868 0.231 0.000 1.005 98 T HN 0.162 nan 8.240 nan 0.000 0.442 99 Q N 1.589 121.440 119.800 0.086 0.000 2.558 99 Q HA 0.150 4.490 4.340 0.000 0.000 0.186 99 Q C 2.463 178.502 176.000 0.066 0.000 0.894 99 Q CA 0.717 56.556 55.803 0.060 0.000 0.830 99 Q CB -0.354 28.403 28.738 0.032 0.000 1.107 99 Q HN 0.942 nan 8.270 nan 0.000 0.620 100 C N -0.251 119.087 119.300 0.064 0.000 2.432 100 C HA 0.284 4.745 4.460 0.000 0.000 0.280 100 C C 1.757 176.811 174.990 0.106 0.000 1.353 100 C CA 0.501 59.564 59.018 0.076 0.000 1.766 100 C CB -1.133 26.650 27.740 0.071 0.000 1.924 100 C HN 0.890 nan 8.230 nan 0.000 0.509 101 G N -0.710 108.157 108.800 0.111 0.000 2.176 101 G HA2 -0.348 3.612 3.960 0.000 0.000 0.253 101 G HA3 -0.348 3.612 3.960 0.000 0.000 0.253 101 G C 0.414 175.371 174.900 0.095 0.000 0.979 101 G CA 0.472 45.628 45.100 0.093 0.000 0.641 101 G HN 0.575 nan 8.290 nan 0.000 0.530 102 F N 1.470 121.424 119.950 0.006 0.000 2.146 102 F HA -0.036 4.492 4.527 0.000 0.000 0.298 102 F C 2.865 178.666 175.800 0.001 0.000 1.096 102 F CA 2.543 60.543 58.000 0.000 0.000 1.275 102 F CB -0.275 38.725 39.000 0.000 0.000 1.008 102 F HN 0.604 nan 8.300 nan 0.000 0.480 103 C N -1.421 117.951 119.300 0.120 0.000 2.562 103 C HA 0.091 4.551 4.460 0.000 0.000 0.266 103 C C 2.410 177.386 174.990 -0.023 0.000 1.382 103 C CA 0.641 59.688 59.018 0.049 0.000 1.742 103 C CB -1.733 26.077 27.740 0.116 0.000 1.812 103 C HN 0.402 nan 8.230 nan 0.000 0.559 104 T N 2.860 117.390 114.554 -0.040 0.000 2.720 104 T HA -0.077 4.273 4.350 0.000 0.000 0.268 104 T C -0.325 174.251 174.700 -0.206 0.000 1.037 104 T CA 2.379 64.419 62.100 -0.100 0.000 1.144 104 T CB -1.252 67.579 68.868 -0.062 0.000 0.864 104 T HN 0.445 nan 8.240 nan 0.000 0.444 105 P HA -0.041 nan 4.420 nan 0.000 0.215 105 P C 1.777 178.976 177.300 -0.168 0.000 1.157 105 P CA 1.200 64.183 63.100 -0.196 0.000 0.868 105 P CB -0.459 31.122 31.700 -0.197 0.000 0.788 106 G N -0.972 107.746 108.800 -0.137 0.000 2.408 106 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 106 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 106 G C 1.523 176.387 174.900 -0.061 0.000 1.150 106 G CA 0.929 45.979 45.100 -0.083 0.000 0.776 106 G HN 0.160 nan 8.290 nan 0.000 0.542 107 M N 0.503 120.067 119.600 -0.059 0.000 2.132 107 M HA 0.167 4.647 4.480 0.000 0.000 0.263 107 M C 2.324 178.561 176.300 -0.106 0.000 1.065 107 M CA 1.180 56.480 55.300 0.001 0.000 1.122 107 M CB -0.361 32.298 32.600 0.099 0.000 1.365 107 M HN 0.213 nan 8.290 nan 0.000 0.411 108 I N -0.734 119.624 120.570 -0.353 0.000 2.315 108 I HA -0.294 3.876 4.170 0.000 0.000 0.248 108 I C 1.940 177.952 176.117 -0.174 0.000 1.117 108 I CA 0.790 61.822 61.300 -0.446 0.000 1.404 108 I CB -0.370 37.279 38.000 -0.585 0.000 1.071 108 I HN 0.303 nan 8.210 nan 0.000 0.419 109 M N 0.339 119.863 119.600 -0.127 0.000 2.175 109 M HA -0.109 4.371 4.480 0.000 0.000 0.264 109 M C 2.584 178.866 176.300 -0.030 0.000 1.063 109 M CA 1.728 56.987 55.300 -0.069 0.000 1.119 109 M CB -1.534 31.029 32.600 -0.062 0.000 1.377 109 M HN 0.249 nan 8.290 nan 0.000 0.415 110 A N -0.324 122.486 122.820 -0.015 0.000 1.933 110 A HA -0.100 4.220 4.320 0.000 0.000 0.218 110 A C 2.519 180.122 177.584 0.033 0.000 1.175 110 A CA 2.034 54.079 52.037 0.013 0.000 0.628 110 A CB -0.769 18.248 19.000 0.029 0.000 0.814 110 A HN 0.484 nan 8.150 nan 0.000 0.444 111 S N -0.529 115.203 115.700 0.053 0.000 2.368 111 S HA -0.136 4.334 4.470 0.000 0.000 0.224 111 S C 1.963 176.601 174.600 0.063 0.000 1.029 111 S CA 1.493 59.751 58.200 0.097 0.000 0.988 111 S CB -0.229 63.097 63.200 0.211 0.000 0.838 111 S HN 0.726 nan 8.310 nan 0.000 0.462 112 E N 2.132 122.349 120.200 0.029 0.000 2.077 112 E HA -0.054 4.296 4.350 0.000 0.000 0.193 112 E C 1.940 178.549 176.600 0.016 0.000 0.989 112 E CA 1.372 57.783 56.400 0.018 0.000 0.800 112 E CB -0.505 29.190 29.700 -0.008 0.000 0.746 112 E HN 0.393 nan 8.360 nan 0.000 0.452 113 A N 0.455 123.281 122.820 0.011 0.000 1.930 113 A HA -0.097 4.223 4.320 0.000 0.000 0.217 113 A C 2.192 179.785 177.584 0.015 0.000 1.175 113 A CA 1.442 53.485 52.037 0.010 0.000 0.627 113 A CB -0.793 18.211 19.000 0.006 0.000 0.815 113 A HN 0.399 nan 8.150 nan 0.000 0.443 114 L N -0.056 121.180 121.223 0.023 0.000 1.994 114 L HA -0.097 4.243 4.340 0.000 0.000 0.208 114 L C 2.187 179.071 176.870 0.024 0.000 1.071 114 L CA 1.829 56.684 54.840 0.024 0.000 0.745 114 L CB -0.530 41.548 42.059 0.032 0.000 0.892 114 L HN 0.381 nan 8.230 nan 0.000 0.431 115 L N -0.820 120.422 121.223 0.031 0.000 2.265 115 L HA -0.152 4.188 4.340 0.000 0.000 0.215 115 L C 2.670 179.553 176.870 0.020 0.000 1.117 115 L CA 0.935 55.792 54.840 0.029 0.000 0.782 115 L CB -0.506 41.577 42.059 0.039 0.000 0.914 115 L HN 0.310 nan 8.230 nan 0.000 0.441 116 R N -0.075 120.435 120.500 0.017 0.000 2.119 116 R HA -0.107 4.233 4.340 0.000 0.000 0.222 116 R C 2.234 178.540 176.300 0.010 0.000 1.088 116 R CA 0.791 56.898 56.100 0.012 0.000 0.984 116 R CB 0.019 30.324 30.300 0.009 0.000 0.884 116 R HN 0.230 nan 8.270 nan 0.000 0.447 117 K N 0.107 120.513 120.400 0.010 0.000 2.211 117 K HA -0.025 4.295 4.320 0.000 0.000 0.201 117 K C 0.183 176.788 176.600 0.008 0.000 1.052 117 K CA 0.651 56.943 56.287 0.008 0.000 0.973 117 K CB 0.391 32.895 32.500 0.007 0.000 0.766 117 K HN -0.074 nan 8.250 nan 0.000 0.466 118 N N 0.407 119.113 118.700 0.010 0.000 2.690 118 N HA 0.216 4.956 4.740 0.000 0.000 0.255 118 N C -2.567 172.951 175.510 0.012 0.000 1.195 118 N CA -2.025 51.031 53.050 0.010 0.000 0.790 118 N CB 1.720 40.213 38.487 0.009 0.000 1.216 118 N HN -0.154 nan 8.380 nan 0.000 0.528 119 P HA -0.049 nan 4.420 nan 0.000 0.219 119 P C -0.063 177.245 177.300 0.012 0.000 1.146 119 P CA 1.035 64.143 63.100 0.013 0.000 0.808 119 P CB 0.433 32.139 31.700 0.010 0.000 0.779 120 S N -0.640 115.065 115.700 0.009 0.000 2.112 120 S HA 0.302 4.772 4.470 0.000 0.000 0.151 120 S C -2.648 171.956 174.600 0.006 0.000 1.723 120 S CA -1.567 56.638 58.200 0.008 0.000 1.263 120 S CB -0.175 63.028 63.200 0.006 0.000 1.194 120 S HN -0.089 nan 8.310 nan 0.000 0.419 121 P HA 0.223 nan 4.420 nan 0.000 0.275 121 P C -0.015 177.287 177.300 0.002 0.000 1.228 121 P CA -0.160 62.944 63.100 0.006 0.000 0.786 121 P CB 1.039 32.745 31.700 0.010 0.000 0.927 122 S N 1.950 117.650 115.700 -0.000 0.000 2.645 122 S HA 0.234 4.704 4.470 0.000 0.000 0.266 122 S C 1.431 176.028 174.600 -0.005 0.000 1.258 122 S CA -0.581 57.617 58.200 -0.003 0.000 0.990 122 S CB 1.128 64.325 63.200 -0.004 0.000 0.967 122 S HN 0.501 nan 8.310 nan 0.000 0.556 123 R N 0.375 120.871 120.500 -0.007 0.000 2.091 123 R HA -0.146 4.194 4.340 0.000 0.000 0.238 123 R C 1.132 177.424 176.300 -0.013 0.000 1.136 123 R CA 2.130 58.224 56.100 -0.010 0.000 0.959 123 R CB -0.590 29.704 30.300 -0.011 0.000 0.856 123 R HN 0.756 nan 8.270 nan 0.000 0.437 124 D N 0.111 120.503 120.400 -0.013 0.000 2.178 124 D HA -0.134 4.506 4.640 0.000 0.000 0.201 124 D C 1.556 177.847 176.300 -0.016 0.000 0.980 124 D CA 1.218 55.208 54.000 -0.016 0.000 0.842 124 D CB -0.016 40.776 40.800 -0.013 0.000 0.948 124 D HN 0.450 nan 8.370 nan 0.000 0.472 125 E N -0.115 120.079 120.200 -0.010 0.000 2.152 125 E HA -0.044 4.306 4.350 0.000 0.000 0.192 125 E C 2.238 178.836 176.600 -0.004 0.000 0.983 125 E CA 0.262 56.659 56.400 -0.006 0.000 0.818 125 E CB 0.157 29.856 29.700 -0.002 0.000 0.758 125 E HN 0.312 nan 8.360 nan 0.000 0.467 126 I N 1.301 121.868 120.570 -0.004 0.000 2.202 126 I HA -0.268 3.902 4.170 0.000 0.000 0.242 126 I C 2.266 178.377 176.117 -0.010 0.000 1.091 126 I CA 1.177 62.479 61.300 0.002 0.000 1.368 126 I CB -0.143 37.859 38.000 0.003 0.000 1.058 126 I HN -0.001 nan 8.210 nan 0.000 0.410 127 K N 0.910 121.293 120.400 -0.028 0.000 2.063 127 K HA -0.164 4.156 4.320 0.000 0.000 0.208 127 K C 2.267 178.834 176.600 -0.055 0.000 1.048 127 K CA 1.570 57.821 56.287 -0.060 0.000 0.928 127 K CB -0.303 32.156 32.500 -0.069 0.000 0.713 127 K HN 0.311 nan 8.250 nan 0.000 0.442 128 A N 1.456 124.256 122.820 -0.035 0.000 1.933 128 A HA -0.134 4.186 4.320 0.000 0.000 0.218 128 A C 2.334 179.907 177.584 -0.019 0.000 1.175 128 A CA 1.915 53.935 52.037 -0.027 0.000 0.628 128 A CB -0.609 18.380 19.000 -0.018 0.000 0.814 128 A HN 0.353 nan 8.150 nan 0.000 0.444 129 A N -0.769 122.046 122.820 -0.008 0.000 2.014 129 A HA 0.184 4.504 4.320 0.000 0.000 0.218 129 A C 1.789 179.378 177.584 0.009 0.000 1.163 129 A CA 1.105 53.144 52.037 0.004 0.000 0.652 129 A CB -0.334 18.675 19.000 0.015 0.000 0.808 129 A HN 0.448 nan 8.150 nan 0.000 0.449 130 L N -0.892 120.332 121.223 0.003 0.000 2.653 130 L HA 0.175 4.516 4.340 0.000 0.000 0.231 130 L C 2.428 179.282 176.870 -0.027 0.000 1.153 130 L CA 0.340 55.188 54.840 0.013 0.000 0.933 130 L CB -0.195 41.886 42.059 0.037 0.000 1.175 130 L HN 0.381 nan 8.230 nan 0.000 0.473 131 A N 0.824 123.618 122.820 -0.043 0.000 1.948 131 A HA -0.153 4.167 4.320 0.000 0.000 0.220 131 A C 2.192 179.758 177.584 -0.030 0.000 1.177 131 A CA 1.978 53.978 52.037 -0.062 0.000 0.636 131 A CB -0.686 18.287 19.000 -0.045 0.000 0.815 131 A HN 0.448 nan 8.150 nan 0.000 0.449 132 G N -1.197 107.603 108.800 0.001 0.000 3.042 132 G HA2 0.068 4.028 3.960 0.000 0.000 0.212 132 G HA3 0.068 4.028 3.960 0.000 0.000 0.212 132 G C 0.371 175.301 174.900 0.049 0.000 1.166 132 G CA -0.367 44.746 45.100 0.022 0.000 0.767 132 G HN 0.482 nan 8.290 nan 0.000 0.546 133 N N 1.205 119.944 118.700 0.065 0.000 2.420 133 N HA 0.293 5.033 4.740 0.000 0.000 0.249 133 N C -0.642 174.987 175.510 0.199 0.000 1.033 133 N CA -0.118 52.999 53.050 0.112 0.000 0.944 133 N CB 1.793 40.349 38.487 0.115 0.000 1.113 133 N HN 0.062 nan 8.380 nan 0.000 0.502 134 L N 1.794 123.131 121.223 0.190 0.000 2.326 134 L HA 0.391 4.731 4.340 0.000 0.000 0.278 134 L C 0.288 177.271 176.870 0.188 0.000 1.092 134 L CA -0.565 54.422 54.840 0.245 0.000 0.810 134 L CB 1.304 43.459 42.059 0.160 0.000 1.153 134 L HN 0.489 nan 8.230 nan 0.000 0.439 135 C N 3.277 122.632 119.300 0.091 0.000 2.547 135 C HA 0.526 4.986 4.460 0.000 0.000 0.313 135 C C 0.909 175.779 174.990 -0.200 0.000 1.191 135 C CA -0.566 58.401 59.018 -0.085 0.000 1.474 135 C CB 1.812 29.432 27.740 -0.200 0.000 2.081 135 C HN 0.987 nan 8.230 nan 0.000 0.476 136 R N 2.130 122.569 120.500 -0.102 0.000 2.335 136 R HA 0.306 4.646 4.340 0.000 0.000 0.210 136 R C 1.373 177.611 176.300 -0.104 0.000 0.892 136 R CA 1.122 57.164 56.100 -0.097 0.000 1.048 136 R CB -0.486 29.790 30.300 -0.039 0.000 1.067 136 R HN 0.880 nan 8.270 nan 0.000 0.524 137 C N -1.266 117.977 119.300 -0.095 0.000 2.524 137 C HA 0.120 4.580 4.460 0.000 0.000 0.284 137 C C 2.350 177.287 174.990 -0.088 0.000 1.346 137 C CA 0.915 59.893 59.018 -0.067 0.000 1.739 137 C CB -0.186 27.540 27.740 -0.023 0.000 2.119 137 C HN 0.630 nan 8.230 nan 0.000 0.501 138 T N -1.935 112.540 114.554 -0.131 0.000 3.014 138 T HA 0.267 4.617 4.350 0.000 0.000 0.263 138 T C 1.697 176.318 174.700 -0.132 0.000 1.078 138 T CA 1.493 63.525 62.100 -0.115 0.000 1.135 138 T CB -0.373 68.442 68.868 -0.089 0.000 0.895 138 T HN 0.975 nan 8.240 nan 0.000 0.480 139 G N 0.637 109.290 108.800 -0.245 0.000 2.162 139 G HA2 -0.349 3.611 3.960 0.000 0.000 0.260 139 G HA3 -0.349 3.611 3.960 0.000 0.000 0.260 139 G C 0.602 175.500 174.900 -0.004 0.000 0.976 139 G CA 0.467 45.487 45.100 -0.135 0.000 0.655 139 G HN 0.631 nan 8.290 nan 0.000 0.533 140 Y N -3.469 116.839 120.300 0.014 0.000 4.138 140 Y HA -0.377 4.173 4.550 0.000 0.000 0.347 140 Y C 2.620 178.511 175.900 -0.015 0.000 1.116 140 Y CA 1.847 59.952 58.100 0.008 0.000 2.132 140 Y CB -1.859 36.609 38.460 0.013 0.000 0.967 140 Y HN 0.469 nan 8.280 nan 0.000 0.470 141 V N 0.329 120.316 119.914 0.121 0.000 2.231 141 V HA -0.381 3.739 4.120 0.000 0.000 0.250 141 V C 2.108 178.206 176.094 0.007 0.000 1.058 141 V CA 2.673 65.005 62.300 0.054 0.000 1.022 141 V CB -0.518 31.322 31.823 0.027 0.000 0.640 141 V HN 0.467 nan 8.190 nan 0.000 0.445 142 K N -0.749 119.640 120.400 -0.019 0.000 2.432 142 K HA 0.109 4.429 4.320 0.000 0.000 0.196 142 K C 1.910 178.424 176.600 -0.143 0.000 1.038 142 K CA 0.748 56.993 56.287 -0.070 0.000 0.986 142 K CB -0.123 32.339 32.500 -0.064 0.000 0.782 142 K HN 0.457 nan 8.250 nan 0.000 0.485 143 I N 0.734 121.246 120.570 -0.096 0.000 2.286 143 I HA -0.236 3.934 4.170 0.000 0.000 0.245 143 I C 2.068 178.066 176.117 -0.198 0.000 1.104 143 I CA 1.118 62.302 61.300 -0.192 0.000 1.397 143 I CB -0.099 37.946 38.000 0.073 0.000 1.072 143 I HN 0.083 nan 8.210 nan 0.000 0.417 144 I N 0.705 121.237 120.570 -0.064 0.000 2.226 144 I HA -0.321 3.849 4.170 0.000 0.000 0.245 144 I C 2.618 178.681 176.117 -0.089 0.000 1.100 144 I CA 1.411 62.680 61.300 -0.051 0.000 1.374 144 I CB -0.376 37.615 38.000 -0.014 0.000 1.057 144 I HN 0.163 nan 8.210 nan 0.000 0.413 145 K N 0.709 121.050 120.400 -0.098 0.000 2.063 145 K HA -0.184 4.136 4.320 0.000 0.000 0.208 145 K C 2.298 178.813 176.600 -0.143 0.000 1.048 145 K CA 1.800 58.029 56.287 -0.097 0.000 0.928 145 K CB -0.000 32.450 32.500 -0.083 0.000 0.713 145 K HN 0.187 nan 8.250 nan 0.000 0.442 146 S N 0.382 115.923 115.700 -0.265 0.000 2.359 146 S HA -0.136 4.334 4.470 0.000 0.000 0.224 146 S C 1.950 176.407 174.600 -0.239 0.000 1.035 146 S CA 1.496 59.469 58.200 -0.378 0.000 1.018 146 S CB -0.210 62.402 63.200 -0.979 0.000 0.876 146 S HN 0.133 nan 8.310 nan 0.000 0.448 147 V N 1.839 121.628 119.914 -0.208 0.000 2.343 147 V HA -0.174 3.946 4.120 0.000 0.000 0.247 147 V C 2.296 178.383 176.094 -0.012 0.000 1.051 147 V CA 1.657 63.940 62.300 -0.028 0.000 1.036 147 V CB -0.714 31.119 31.823 0.017 0.000 0.654 147 V HN 0.487 nan 8.190 nan 0.000 0.451 148 E N -0.025 120.154 120.200 -0.035 0.000 2.077 148 E HA -0.181 4.169 4.350 0.000 0.000 0.193 148 E C 2.307 178.898 176.600 -0.015 0.000 0.989 148 E CA 1.789 58.178 56.400 -0.020 0.000 0.800 148 E CB -0.291 29.394 29.700 -0.026 0.000 0.746 148 E HN 0.582 nan 8.360 nan 0.000 0.452 149 T N 0.897 115.435 114.554 -0.027 0.000 2.708 149 T HA -0.154 4.196 4.350 0.000 0.000 0.266 149 T C 2.017 176.722 174.700 0.008 0.000 1.037 149 T CA 1.245 63.336 62.100 -0.015 0.000 1.146 149 T CB -0.232 68.620 68.868 -0.027 0.000 0.865 149 T HN 0.249 nan 8.240 nan 0.000 0.435 150 A N 1.483 124.317 122.820 0.022 0.000 1.902 150 A HA 0.150 4.470 4.320 0.000 0.000 0.217 150 A C 2.651 180.258 177.584 0.039 0.000 1.181 150 A CA 1.857 53.924 52.037 0.050 0.000 0.623 150 A CB -1.147 17.911 19.000 0.097 0.000 0.818 150 A HN 0.502 nan 8.150 nan 0.000 0.443 151 A N 0.004 122.843 122.820 0.031 0.000 1.865 151 A HA 0.089 4.409 4.320 0.000 0.000 0.217 151 A C 2.547 180.141 177.584 0.017 0.000 1.191 151 A CA 2.422 54.474 52.037 0.024 0.000 0.623 151 A CB -1.166 17.845 19.000 0.018 0.000 0.826 151 A HN 1.122 nan 8.150 nan 0.000 0.444 152 A N -0.328 122.500 122.820 0.012 0.000 1.902 152 A HA 0.151 4.471 4.320 0.000 0.000 0.217 152 A C 2.496 180.087 177.584 0.012 0.000 1.181 152 A CA 2.191 54.233 52.037 0.009 0.000 0.623 152 A CB -1.014 17.989 19.000 0.004 0.000 0.818 152 A HN 1.138 nan 8.150 nan 0.000 0.443 153 A N -0.439 122.391 122.820 0.016 0.000 1.969 153 A HA -0.112 4.208 4.320 0.000 0.000 0.218 153 A C 2.180 179.776 177.584 0.019 0.000 1.169 153 A CA 1.455 53.502 52.037 0.018 0.000 0.635 153 A CB -0.364 18.650 19.000 0.024 0.000 0.810 153 A HN 0.541 nan 8.150 nan 0.000 0.445 154 R N -1.062 119.451 120.500 0.021 0.000 2.236 154 R HA 0.107 4.447 4.340 0.000 0.000 0.208 154 R C 1.454 177.763 176.300 0.015 0.000 1.036 154 R CA 0.287 56.399 56.100 0.020 0.000 1.001 154 R CB -0.101 30.214 30.300 0.024 0.000 0.896 154 R HN 0.319 nan 8.270 nan 0.000 0.464 155 L N 0.107 121.338 121.223 0.013 0.000 2.127 155 L HA -0.038 4.302 4.340 0.000 0.000 0.203 155 L C 1.492 178.368 176.870 0.009 0.000 1.080 155 L CA 1.196 56.042 54.840 0.010 0.000 0.768 155 L CB -0.491 41.574 42.059 0.009 0.000 0.924 155 L HN 0.301 nan 8.230 nan 0.000 0.444 156 C N 0.121 119.426 119.300 0.009 0.000 2.447 156 C HA 0.481 4.941 4.460 0.000 0.000 0.402 156 C C 0.856 175.852 174.990 0.009 0.000 1.356 156 C CA -1.339 57.684 59.018 0.008 0.000 1.712 156 C CB -1.709 26.035 27.740 0.007 0.000 2.540 156 C HN 0.407 nan 8.230 nan 0.000 0.593 157 E N 0.000 120.206 120.200 0.010 0.000 2.725 157 E HA 0.000 4.350 4.350 0.000 0.000 0.291 157 E CA 0.000 56.406 56.400 0.010 0.000 0.976 157 E CB 0.000 29.706 29.700 0.010 0.000 0.812 157 E HN 0.000 nan 8.360 nan 0.000 0.440