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 2gzj_1_F DATA FIRST_RESID 2 DATA SEQUENCE ESKRNKPGKA TGKGKPVGDK WLDDAGKDSG APIPDRIADK LRDKEFKSFD DATA SEQUENCE DFRKAVWEEV SKDPELSKNL NPSNKSSVSK GYSPFTPKNQ QVGGRKVYEL DATA SEQUENCE HHDKPISQGG EVYDMDNIRV TTPKRHIDIH RG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.606 176.600 0.011 0.000 1.382 2 E CA 0.000 56.410 56.400 0.016 0.000 0.976 2 E CB 0.000 29.708 29.700 0.013 0.000 0.812 3 S N 3.458 119.167 115.700 0.016 0.000 2.547 3 S HA 0.299 4.769 4.470 0.000 0.000 0.281 3 S C 0.505 175.107 174.600 0.005 0.000 1.118 3 S CA -0.573 57.629 58.200 0.004 0.000 0.947 3 S CB 1.746 64.951 63.200 0.007 0.000 1.053 3 S HN 0.637 nan 8.310 nan 0.000 0.482 4 K N 2.713 123.100 120.400 -0.022 0.000 2.147 4 K HA -0.085 4.235 4.320 0.000 0.000 0.205 4 K C 1.959 178.540 176.600 -0.033 0.000 1.049 4 K CA 1.559 57.829 56.287 -0.028 0.000 0.936 4 K CB -0.118 32.344 32.500 -0.063 0.000 0.722 4 K HN 0.716 nan 8.250 nan 0.000 0.446 5 R N -0.526 119.939 120.500 -0.058 0.000 2.316 5 R HA 0.017 4.357 4.340 0.000 0.000 0.202 5 R C 0.583 176.938 176.300 0.091 0.000 1.029 5 R CA 1.017 57.086 56.100 -0.052 0.000 1.018 5 R CB -0.132 30.113 30.300 -0.092 0.000 0.888 5 R HN 0.080 nan 8.270 nan 0.000 0.471 6 N N 0.982 119.740 118.700 0.096 0.000 2.230 6 N HA 0.024 4.764 4.740 0.000 0.000 0.202 6 N C -0.723 174.879 175.510 0.152 0.000 1.119 6 N CA 0.155 53.288 53.050 0.138 0.000 0.851 6 N CB 0.750 39.297 38.487 0.100 0.000 0.990 6 N HN 0.282 nan 8.380 nan 0.000 0.497 7 K N 1.782 122.278 120.400 0.161 0.000 2.201 7 K HA 0.341 4.661 4.320 0.000 0.000 0.278 7 K C -2.628 174.126 176.600 0.256 0.000 1.027 7 K CA -1.704 54.679 56.287 0.161 0.000 0.909 7 K CB 1.096 33.666 32.500 0.118 0.000 1.062 7 K HN -0.190 nan 8.250 nan 0.000 0.465 8 P HA 0.135 nan 4.420 nan 0.000 0.269 8 P C -0.719 176.628 177.300 0.079 0.000 1.209 8 P CA -0.189 62.989 63.100 0.129 0.000 0.776 8 P CB 1.128 32.860 31.700 0.054 0.000 0.876 9 G N 0.940 109.625 108.800 -0.191 0.000 2.608 9 G HA2 0.450 4.410 3.960 0.000 0.000 0.291 9 G HA3 0.450 4.410 3.960 0.000 0.000 0.291 9 G C -1.693 172.926 174.900 -0.469 0.000 1.425 9 G CA -0.752 44.192 45.100 -0.260 0.000 0.787 9 G HN 0.269 nan 8.290 nan 0.000 0.484 10 K N 0.095 120.366 120.400 -0.215 0.000 2.138 10 K HA 0.648 4.968 4.320 0.000 0.000 0.263 10 K C 0.240 176.837 176.600 -0.004 0.000 0.965 10 K CA -0.395 55.820 56.287 -0.121 0.000 0.868 10 K CB 2.081 34.543 32.500 -0.063 0.000 1.083 10 K HN 0.672 nan 8.250 nan 0.000 0.443 11 A N 1.932 124.838 122.820 0.142 0.000 2.425 11 A HA 0.323 4.643 4.320 0.000 0.000 0.249 11 A C 0.240 177.906 177.584 0.136 0.000 1.084 11 A CA 0.026 52.189 52.037 0.210 0.000 0.781 11 A CB 0.102 19.371 19.000 0.448 0.000 1.019 11 A HN 0.791 nan 8.150 nan 0.000 0.490 12 T N -1.151 113.467 114.554 0.107 0.000 2.838 12 T HA 0.874 5.224 4.350 0.000 0.000 0.292 12 T C 0.024 174.763 174.700 0.065 0.000 1.113 12 T CA -0.044 62.100 62.100 0.074 0.000 1.008 12 T CB 1.323 70.225 68.868 0.056 0.000 1.259 12 T HN 2.634 nan 8.240 nan 0.000 0.520 13 G N 0.381 109.209 108.800 0.047 0.000 2.570 13 G HA2 0.012 3.972 3.960 0.000 0.000 0.686 13 G HA3 0.012 3.972 3.960 0.000 0.000 0.686 13 G C -0.199 174.720 174.900 0.031 0.000 1.257 13 G CA -0.111 45.011 45.100 0.037 0.000 0.846 13 G HN 0.843 nan 8.290 nan 0.000 0.627 14 K N 0.264 120.676 120.400 0.019 0.000 2.335 14 K HA 0.420 4.740 4.320 0.000 0.000 0.195 14 K C 1.664 178.262 176.600 -0.003 0.000 1.058 14 K CA 0.824 57.115 56.287 0.007 0.000 0.988 14 K CB 0.356 32.857 32.500 0.003 0.000 0.880 14 K HN 2.095 nan 8.250 nan 0.000 0.513 15 G N 2.105 110.907 108.800 0.003 0.000 2.697 15 G HA2 -0.289 3.671 3.960 0.000 0.000 0.240 15 G HA3 -0.289 3.671 3.960 0.000 0.000 0.240 15 G C -0.833 174.056 174.900 -0.018 0.000 1.346 15 G CA -0.293 44.801 45.100 -0.010 0.000 0.887 15 G HN 0.198 nan 8.290 nan 0.000 0.569 16 K N 0.253 120.632 120.400 -0.034 0.000 2.482 16 K HA 0.536 4.856 4.320 0.000 0.000 0.257 16 K C -2.878 173.684 176.600 -0.062 0.000 0.969 16 K CA -1.828 54.441 56.287 -0.029 0.000 0.842 16 K CB 2.657 35.157 32.500 0.001 0.000 1.359 16 K HN 0.314 nan 8.250 nan 0.000 0.441 17 P HA -0.013 nan 4.420 nan 0.000 0.267 17 P C -0.850 176.415 177.300 -0.059 0.000 1.205 17 P CA -0.377 62.686 63.100 -0.062 0.000 0.765 17 P CB 0.573 32.252 31.700 -0.035 0.000 0.828 18 V N 1.018 120.869 119.914 -0.105 0.000 3.001 18 V HA 0.987 5.107 4.120 0.000 0.000 0.314 18 V C 0.022 176.095 176.094 -0.035 0.000 1.099 18 V CA -0.552 61.707 62.300 -0.069 0.000 0.989 18 V CB 1.931 33.629 31.823 -0.208 0.000 1.040 18 V HN 0.621 nan 8.190 nan 0.000 0.434 19 G N 0.392 109.217 108.800 0.043 0.000 3.119 19 G HA2 0.433 4.393 3.960 0.000 0.000 0.206 19 G HA3 0.433 4.393 3.960 0.000 0.000 0.206 19 G C -0.153 174.806 174.900 0.098 0.000 1.313 19 G CA 0.060 45.188 45.100 0.048 0.000 1.010 19 G HN 0.673 nan 8.290 nan 0.000 0.578 20 D N -0.190 120.260 120.400 0.084 0.000 2.263 20 D HA -0.044 4.596 4.640 0.000 0.000 0.208 20 D C 1.837 178.212 176.300 0.125 0.000 0.971 20 D CA 0.728 54.789 54.000 0.101 0.000 0.867 20 D CB 0.266 41.107 40.800 0.067 0.000 0.929 20 D HN 0.199 nan 8.370 nan 0.000 0.492 21 K N -0.186 120.286 120.400 0.120 0.000 2.487 21 K HA -0.049 4.271 4.320 0.000 0.000 0.192 21 K C 1.461 178.147 176.600 0.143 0.000 1.027 21 K CA -0.361 55.990 56.287 0.106 0.000 1.054 21 K CB 0.065 32.612 32.500 0.079 0.000 0.824 21 K HN 0.228 nan 8.250 nan 0.000 0.510 22 W N 2.105 123.402 121.300 -0.004 0.000 2.283 22 W HA -0.297 4.363 4.660 0.000 0.000 0.335 22 W C 1.379 177.880 176.519 -0.031 0.000 1.313 22 W CA 1.807 59.141 57.345 -0.018 0.000 1.263 22 W CB -0.695 28.747 29.460 -0.029 0.000 1.141 22 W HN 0.004 nan 8.180 nan 0.000 0.468 23 L N 0.355 121.398 121.223 -0.299 0.000 2.291 23 L HA -0.150 4.190 4.340 0.000 0.000 0.214 23 L C 2.138 178.886 176.870 -0.202 0.000 1.120 23 L CA 1.247 55.736 54.840 -0.586 0.000 0.799 23 L CB -0.881 40.736 42.059 -0.735 0.000 0.925 23 L HN -0.055 nan 8.230 nan 0.000 0.446 24 D N 0.249 120.614 120.400 -0.058 0.000 2.149 24 D HA -0.194 4.446 4.640 0.000 0.000 0.198 24 D C 1.592 177.895 176.300 0.005 0.000 0.990 24 D CA 1.179 55.186 54.000 0.011 0.000 0.839 24 D CB -0.221 40.599 40.800 0.033 0.000 0.948 24 D HN 0.260 nan 8.370 nan 0.000 0.460 25 D N 0.389 120.782 120.400 -0.012 0.000 2.263 25 D HA -0.058 4.582 4.640 0.000 0.000 0.208 25 D C 1.885 178.179 176.300 -0.011 0.000 0.971 25 D CA 0.766 54.770 54.000 0.006 0.000 0.867 25 D CB -0.241 40.587 40.800 0.047 0.000 0.929 25 D HN 0.159 nan 8.370 nan 0.000 0.492 26 A N 0.311 123.097 122.820 -0.056 0.000 2.121 26 A HA 0.047 4.367 4.320 0.000 0.000 0.218 26 A C 2.123 179.734 177.584 0.045 0.000 1.154 26 A CA 1.469 53.498 52.037 -0.013 0.000 0.679 26 A CB -0.451 18.548 19.000 -0.002 0.000 0.795 26 A HN 0.266 nan 8.150 nan 0.000 0.458 27 G N -0.986 107.842 108.800 0.046 0.000 3.233 27 G HA2 0.384 4.344 3.960 0.000 0.000 0.227 27 G HA3 0.384 4.344 3.960 0.000 0.000 0.227 27 G C 0.272 175.186 174.900 0.023 0.000 1.175 27 G CA -0.126 44.995 45.100 0.035 0.000 0.781 27 G HN 0.443 nan 8.290 nan 0.000 0.542 28 K N 0.127 120.541 120.400 0.022 0.000 2.482 28 K HA 0.421 4.741 4.320 0.000 0.000 0.257 28 K C -0.196 176.417 176.600 0.022 0.000 0.969 28 K CA -0.833 55.467 56.287 0.021 0.000 0.842 28 K CB 2.211 34.725 32.500 0.024 0.000 1.359 28 K HN -0.075 nan 8.250 nan 0.000 0.441 29 D N -0.015 120.397 120.400 0.020 0.000 3.452 29 D HA -0.240 4.400 4.640 0.000 0.000 0.164 29 D C 0.272 176.586 176.300 0.023 0.000 1.074 29 D CA 1.613 55.627 54.000 0.023 0.000 1.069 29 D CB -0.810 40.008 40.800 0.030 0.000 0.527 29 D HN 0.492 nan 8.370 nan 0.000 0.558 30 S N 1.486 117.208 115.700 0.037 0.000 2.634 30 S HA 0.433 4.903 4.470 0.000 0.000 0.221 30 S C 0.835 175.474 174.600 0.064 0.000 0.952 30 S CA 0.854 59.087 58.200 0.053 0.000 0.930 30 S CB 0.408 63.655 63.200 0.078 0.000 0.780 30 S HN 0.875 nan 8.310 nan 0.000 0.498 31 G N 1.102 109.927 108.800 0.041 0.000 2.710 31 G HA2 0.165 4.125 3.960 0.000 0.000 0.668 31 G HA3 0.165 4.125 3.960 0.000 0.000 0.668 31 G C -0.380 174.556 174.900 0.061 0.000 1.320 31 G CA -0.752 44.372 45.100 0.040 0.000 0.860 31 G HN 0.663 nan 8.290 nan 0.000 0.538 32 A N 1.330 124.180 122.820 0.050 0.000 2.316 32 A HA 0.884 5.204 4.320 0.000 0.000 0.284 32 A C -1.318 176.384 177.584 0.198 0.000 1.115 32 A CA -0.604 51.500 52.037 0.113 0.000 0.812 32 A CB 0.640 19.634 19.000 -0.010 0.000 1.064 32 A HN 0.818 nan 8.150 nan 0.000 0.489 33 P HA 0.191 nan 4.420 nan 0.000 0.274 33 P C -0.413 177.038 177.300 0.252 0.000 1.246 33 P CA -0.319 62.891 63.100 0.183 0.000 0.795 33 P CB 0.468 32.235 31.700 0.112 0.000 1.006 34 I N 1.929 122.576 120.570 0.128 0.000 2.598 34 I HA 0.082 4.252 4.170 0.000 0.000 0.284 34 I C -1.950 174.111 176.117 -0.093 0.000 1.140 34 I CA -2.081 59.249 61.300 0.051 0.000 1.420 34 I CB -0.581 37.442 38.000 0.038 0.000 1.387 34 I HN 0.143 nan 8.210 nan 0.000 0.553 35 P HA -0.007 nan 4.420 nan 0.000 0.265 35 P C 0.423 177.588 177.300 -0.225 0.000 1.193 35 P CA -0.032 62.827 63.100 -0.403 0.000 0.765 35 P CB 0.453 31.729 31.700 -0.706 0.000 0.823 36 D N 4.110 124.413 120.400 -0.161 0.000 2.158 36 D HA -0.232 4.408 4.640 0.000 0.000 0.197 36 D C 1.328 177.564 176.300 -0.107 0.000 0.995 36 D CA 1.715 55.654 54.000 -0.101 0.000 0.846 36 D CB -0.563 40.193 40.800 -0.074 0.000 0.941 36 D HN 0.345 nan 8.370 nan 0.000 0.456 37 R N -0.002 120.410 120.500 -0.145 0.000 2.081 37 R HA 0.047 4.387 4.340 0.000 0.000 0.235 37 R C 2.655 178.879 176.300 -0.127 0.000 1.131 37 R CA 1.194 57.215 56.100 -0.131 0.000 0.960 37 R CB -0.340 29.866 30.300 -0.155 0.000 0.856 37 R HN 0.291 nan 8.270 nan 0.000 0.436 38 I N 0.320 120.786 120.570 -0.172 0.000 2.286 38 I HA -0.178 3.993 4.170 0.000 0.000 0.245 38 I C 2.532 178.598 176.117 -0.085 0.000 1.104 38 I CA 0.885 62.092 61.300 -0.156 0.000 1.397 38 I CB -0.372 37.486 38.000 -0.236 0.000 1.072 38 I HN 0.201 nan 8.210 nan 0.000 0.417 39 A N 0.665 123.446 122.820 -0.064 0.000 1.940 39 A HA -0.269 4.051 4.320 0.000 0.000 0.219 39 A C 1.894 179.483 177.584 0.009 0.000 1.176 39 A CA 2.152 54.189 52.037 0.000 0.000 0.631 39 A CB -0.622 18.380 19.000 0.003 0.000 0.814 39 A HN 0.352 nan 8.150 nan 0.000 0.446 40 D N -0.099 120.289 120.400 -0.019 0.000 2.149 40 D HA -0.124 4.516 4.640 0.000 0.000 0.198 40 D C 1.810 178.108 176.300 -0.002 0.000 0.990 40 D CA 1.225 55.218 54.000 -0.012 0.000 0.839 40 D CB -0.119 40.665 40.800 -0.028 0.000 0.948 40 D HN 0.328 nan 8.370 nan 0.000 0.460 41 K N 0.112 120.506 120.400 -0.010 0.000 2.167 41 K HA 0.081 4.401 4.320 0.000 0.000 0.203 41 K C 2.185 178.807 176.600 0.037 0.000 1.052 41 K CA 0.270 56.556 56.287 -0.002 0.000 0.956 41 K CB -0.022 32.464 32.500 -0.023 0.000 0.735 41 K HN 0.272 nan 8.250 nan 0.000 0.451 42 L N 0.161 121.427 121.223 0.071 0.000 2.463 42 L HA 0.127 4.467 4.340 0.000 0.000 0.219 42 L C 0.897 177.895 176.870 0.213 0.000 1.088 42 L CA -0.163 54.787 54.840 0.184 0.000 0.849 42 L CB 0.013 42.201 42.059 0.214 0.000 1.012 42 L HN -0.008 nan 8.230 nan 0.000 0.468 43 R N 1.322 121.900 120.500 0.131 0.000 2.583 43 R HA -0.081 4.259 4.340 0.000 0.000 0.274 43 R C 0.075 176.417 176.300 0.070 0.000 0.998 43 R CA 0.812 56.976 56.100 0.105 0.000 1.081 43 R CB 0.124 30.460 30.300 0.060 0.000 0.940 43 R HN 0.216 nan 8.270 nan 0.000 0.413 44 D N -0.178 120.256 120.400 0.057 0.000 2.946 44 D HA -0.181 4.459 4.640 0.000 0.000 0.202 44 D C -0.750 175.517 176.300 -0.055 0.000 1.068 44 D CA 1.433 55.433 54.000 0.001 0.000 1.011 44 D CB -0.352 40.444 40.800 -0.007 0.000 1.105 44 D HN 0.469 nan 8.370 nan 0.000 0.425 45 K N 1.011 121.373 120.400 -0.064 0.000 2.326 45 K HA 0.266 4.586 4.320 0.000 0.000 0.275 45 K C 0.247 176.563 176.600 -0.474 0.000 1.018 45 K CA -0.064 56.054 56.287 -0.281 0.000 0.962 45 K CB 0.970 33.260 32.500 -0.351 0.000 0.953 45 K HN 0.171 nan 8.250 nan 0.000 0.475 46 E N 2.458 122.327 120.200 -0.552 0.000 2.249 46 E HA 0.237 4.587 4.350 0.000 0.000 0.280 46 E C -1.285 174.830 176.600 -0.807 0.000 1.016 46 E CA -0.514 55.584 56.400 -0.503 0.000 0.830 46 E CB 0.593 30.128 29.700 -0.275 0.000 1.081 46 E HN 0.246 nan 8.360 nan 0.000 0.395 47 F N 2.888 122.707 119.950 -0.218 0.000 2.532 47 F HA 0.313 4.840 4.527 0.000 0.000 0.321 47 F C 0.876 176.636 175.800 -0.067 0.000 1.089 47 F CA -0.944 56.990 58.000 -0.109 0.000 0.926 47 F CB 1.579 40.562 39.000 -0.028 0.000 1.168 47 F HN 0.395 nan 8.300 nan 0.000 0.459 48 K N 0.603 121.126 120.400 0.205 0.000 2.366 48 K HA 0.090 4.410 4.320 0.000 0.000 0.198 48 K C -0.095 176.661 176.600 0.260 0.000 1.044 48 K CA 0.439 56.829 56.287 0.171 0.000 0.973 48 K CB 0.071 32.644 32.500 0.121 0.000 0.767 48 K HN 0.649 nan 8.250 nan 0.000 0.475 49 S N -2.695 113.234 115.700 0.381 0.000 2.595 49 S HA 0.219 4.689 4.470 0.000 0.000 0.270 49 S C 0.215 175.123 174.600 0.514 0.000 1.145 49 S CA -0.936 57.513 58.200 0.414 0.000 0.825 49 S CB -0.136 63.223 63.200 0.265 0.000 1.107 49 S HN -0.039 nan 8.310 nan 0.000 0.461 50 F N 1.719 121.813 119.950 0.240 0.000 2.171 50 F HA -0.008 4.519 4.527 0.000 0.000 0.300 50 F C 1.697 177.636 175.800 0.232 0.000 1.090 50 F CA 2.164 60.256 58.000 0.154 0.000 1.293 50 F CB -0.366 38.621 39.000 -0.022 0.000 1.013 50 F HN 0.698 nan 8.300 nan 0.000 0.486 51 D N 0.307 120.822 120.400 0.193 0.000 2.149 51 D HA -0.187 4.453 4.640 0.000 0.000 0.198 51 D C 1.860 178.191 176.300 0.052 0.000 0.990 51 D CA 1.560 55.624 54.000 0.107 0.000 0.839 51 D CB -0.523 40.368 40.800 0.152 0.000 0.948 51 D HN 0.325 nan 8.370 nan 0.000 0.460 52 D N -0.325 120.152 120.400 0.128 0.000 2.117 52 D HA -0.134 4.506 4.640 0.000 0.000 0.197 52 D C 1.823 178.132 176.300 0.015 0.000 0.987 52 D CA 0.359 54.454 54.000 0.159 0.000 0.829 52 D CB -0.454 40.525 40.800 0.298 0.000 0.961 52 D HN 0.213 nan 8.370 nan 0.000 0.460 53 F N 1.780 121.523 119.950 -0.345 0.000 2.134 53 F HA -0.132 4.395 4.527 0.000 0.000 0.299 53 F C 2.362 177.763 175.800 -0.665 0.000 1.097 53 F CA 1.376 58.824 58.000 -0.920 0.000 1.264 53 F CB -0.078 38.439 39.000 -0.805 0.000 1.001 53 F HN -0.223 nan 8.300 nan 0.000 0.479 54 R N 0.952 121.082 120.500 -0.617 0.000 2.083 54 R HA -0.241 4.099 4.340 0.000 0.000 0.237 54 R C 2.494 178.623 176.300 -0.285 0.000 1.137 54 R CA 2.065 57.867 56.100 -0.498 0.000 0.951 54 R CB -0.528 29.645 30.300 -0.211 0.000 0.851 54 R HN 0.364 nan 8.270 nan 0.000 0.434 55 K N -0.093 120.243 120.400 -0.108 0.000 2.063 55 K HA -0.154 4.166 4.320 0.000 0.000 0.208 55 K C 1.918 178.478 176.600 -0.067 0.000 1.048 55 K CA 1.600 57.905 56.287 0.031 0.000 0.928 55 K CB -0.210 32.335 32.500 0.075 0.000 0.713 55 K HN 0.281 nan 8.250 nan 0.000 0.442 56 A N 0.713 123.410 122.820 -0.205 0.000 1.933 56 A HA -0.097 4.223 4.320 0.000 0.000 0.218 56 A C 2.242 179.622 177.584 -0.341 0.000 1.175 56 A CA 1.555 53.474 52.037 -0.197 0.000 0.628 56 A CB -0.587 18.341 19.000 -0.120 0.000 0.814 56 A HN 0.187 nan 8.150 nan 0.000 0.444 57 V N -1.814 117.706 119.914 -0.656 0.000 2.255 57 V HA -0.321 3.799 4.120 0.000 0.000 0.247 57 V C 2.303 178.108 176.094 -0.482 0.000 1.051 57 V CA 2.073 63.938 62.300 -0.725 0.000 1.018 57 V CB -1.098 30.078 31.823 -1.079 0.000 0.641 57 V HN 0.828 nan 8.190 nan 0.000 0.445 58 W N 0.117 121.341 121.300 -0.127 0.000 2.388 58 W HA -0.088 4.573 4.660 0.000 0.000 0.294 58 W C 2.485 178.980 176.519 -0.040 0.000 1.212 58 W CA 0.899 58.220 57.345 -0.041 0.000 1.271 58 W CB -0.262 29.192 29.460 -0.010 0.000 1.126 58 W HN 0.248 nan 8.180 nan 0.000 0.535 59 E N 0.392 120.659 120.200 0.113 0.000 2.110 59 E HA -0.206 4.144 4.350 0.000 0.000 0.193 59 E C 1.972 178.584 176.600 0.021 0.000 0.988 59 E CA 1.204 57.634 56.400 0.050 0.000 0.804 59 E CB -0.172 29.538 29.700 0.017 0.000 0.745 59 E HN 0.233 nan 8.360 nan 0.000 0.458 60 E N 0.379 120.561 120.200 -0.030 0.000 2.106 60 E HA -0.117 4.233 4.350 0.000 0.000 0.192 60 E C 2.309 178.896 176.600 -0.022 0.000 0.984 60 E CA 0.522 56.893 56.400 -0.048 0.000 0.806 60 E CB -0.167 29.470 29.700 -0.105 0.000 0.750 60 E HN 0.128 nan 8.360 nan 0.000 0.458 61 V N 1.265 121.194 119.914 0.025 0.000 2.332 61 V HA -0.253 3.867 4.120 0.000 0.000 0.248 61 V C 2.581 178.742 176.094 0.112 0.000 1.055 61 V CA 1.998 64.366 62.300 0.112 0.000 1.038 61 V CB -0.650 31.380 31.823 0.346 0.000 0.651 61 V HN 0.263 nan 8.190 nan 0.000 0.450 62 S N -0.699 115.069 115.700 0.113 0.000 2.383 62 S HA -0.236 4.234 4.470 0.000 0.000 0.229 62 S C 1.955 176.580 174.600 0.042 0.000 1.030 62 S CA 1.706 59.953 58.200 0.078 0.000 1.002 62 S CB -0.208 63.029 63.200 0.061 0.000 0.829 62 S HN 0.649 nan 8.310 nan 0.000 0.467 63 K N 0.199 120.614 120.400 0.024 0.000 2.361 63 K HA 0.081 4.402 4.320 0.000 0.000 0.196 63 K C 0.079 176.678 176.600 -0.002 0.000 1.039 63 K CA 0.261 56.552 56.287 0.006 0.000 1.001 63 K CB 0.055 32.553 32.500 -0.004 0.000 0.795 63 K HN 0.281 nan 8.250 nan 0.000 0.495 64 D N 1.458 121.856 120.400 -0.003 0.000 2.396 64 D HA 0.077 4.717 4.640 0.000 0.000 0.225 64 D C -1.812 174.486 176.300 -0.003 0.000 1.121 64 D CA -2.367 51.622 54.000 -0.019 0.000 0.853 64 D CB 1.601 42.369 40.800 -0.053 0.000 1.043 64 D HN -0.101 nan 8.370 nan 0.000 0.500 65 P HA -0.107 nan 4.420 nan 0.000 0.220 65 P C 0.956 178.262 177.300 0.010 0.000 1.148 65 P CA 0.677 63.782 63.100 0.008 0.000 0.803 65 P CB 0.677 32.380 31.700 0.004 0.000 0.782 66 E N -0.089 120.107 120.200 -0.007 0.000 2.153 66 E HA -0.074 4.276 4.350 0.000 0.000 0.194 66 E C 2.165 178.770 176.600 0.009 0.000 0.988 66 E CA 0.947 57.343 56.400 -0.008 0.000 0.811 66 E CB -0.451 29.228 29.700 -0.035 0.000 0.746 66 E HN 0.381 nan 8.360 nan 0.000 0.466 67 L N 0.500 121.725 121.223 0.004 0.000 2.202 67 L HA -0.021 4.319 4.340 0.000 0.000 0.205 67 L C 2.518 179.469 176.870 0.136 0.000 1.083 67 L CA 1.015 55.892 54.840 0.061 0.000 0.790 67 L CB -0.332 41.712 42.059 -0.024 0.000 0.942 67 L HN 0.051 nan 8.230 nan 0.000 0.452 68 S N 0.515 116.272 115.700 0.096 0.000 2.461 68 S HA -0.135 4.335 4.470 0.000 0.000 0.228 68 S C 1.883 176.531 174.600 0.080 0.000 1.005 68 S CA 0.542 58.803 58.200 0.101 0.000 0.942 68 S CB -0.319 62.928 63.200 0.078 0.000 0.776 68 S HN 0.500 nan 8.310 nan 0.000 0.514 69 K N 1.586 122.025 120.400 0.065 0.000 2.280 69 K HA -0.037 4.284 4.320 0.000 0.000 0.202 69 K C 0.827 177.463 176.600 0.061 0.000 1.047 69 K CA 1.564 57.883 56.287 0.053 0.000 0.942 69 K CB -0.729 31.795 32.500 0.040 0.000 0.739 69 K HN 0.471 nan 8.250 nan 0.000 0.457 70 N N 0.665 119.413 118.700 0.081 0.000 2.370 70 N HA 0.156 4.896 4.740 0.000 0.000 0.198 70 N C -0.743 174.816 175.510 0.081 0.000 1.156 70 N CA -0.079 53.021 53.050 0.083 0.000 0.839 70 N CB 0.159 38.709 38.487 0.105 0.000 0.989 70 N HN 0.101 nan 8.380 nan 0.000 0.468 71 L N 0.470 121.740 121.223 0.079 0.000 2.346 71 L HA 0.335 4.675 4.340 0.000 0.000 0.274 71 L C 0.186 177.091 176.870 0.058 0.000 1.007 71 L CA -1.156 53.730 54.840 0.075 0.000 0.818 71 L CB 1.758 43.868 42.059 0.085 0.000 1.284 71 L HN 0.200 nan 8.230 nan 0.000 0.424 72 N N 1.839 120.570 118.700 0.052 0.000 2.379 72 N HA 0.267 5.007 4.740 0.000 0.000 0.260 72 N C -2.133 173.397 175.510 0.034 0.000 1.254 72 N CA -1.110 51.962 53.050 0.037 0.000 0.958 72 N CB 0.817 39.320 38.487 0.027 0.000 1.208 72 N HN 0.235 nan 8.380 nan 0.000 0.532 73 P HA -0.134 nan 4.420 nan 0.000 0.216 73 P C 0.870 178.183 177.300 0.022 0.000 1.153 73 P CA 1.411 64.523 63.100 0.020 0.000 0.858 73 P CB 0.069 31.776 31.700 0.011 0.000 0.789 74 S N -1.091 114.618 115.700 0.016 0.000 2.387 74 S HA -0.094 4.376 4.470 0.000 0.000 0.226 74 S C 1.798 176.429 174.600 0.052 0.000 1.026 74 S CA 1.001 59.211 58.200 0.016 0.000 0.972 74 S CB -0.910 62.277 63.200 -0.021 0.000 0.814 74 S HN 0.183 nan 8.310 nan 0.000 0.477 75 N N 1.340 120.079 118.700 0.066 0.000 2.244 75 N HA 0.034 4.774 4.740 0.000 0.000 0.183 75 N C 1.530 177.083 175.510 0.073 0.000 1.016 75 N CA 0.783 53.892 53.050 0.098 0.000 0.866 75 N CB -0.116 38.434 38.487 0.106 0.000 0.980 75 N HN 0.409 nan 8.380 nan 0.000 0.430 76 K N 0.253 120.688 120.400 0.058 0.000 2.057 76 K HA 0.008 4.328 4.320 0.000 0.000 0.207 76 K C 2.043 178.664 176.600 0.035 0.000 1.049 76 K CA 1.015 57.332 56.287 0.049 0.000 0.931 76 K CB -0.048 32.477 32.500 0.040 0.000 0.714 76 K HN 0.048 nan 8.250 nan 0.000 0.440 77 S N 0.741 116.460 115.700 0.033 0.000 2.370 77 S HA -0.144 4.326 4.470 0.000 0.000 0.226 77 S C 2.104 176.710 174.600 0.011 0.000 1.033 77 S CA 1.411 59.623 58.200 0.019 0.000 1.011 77 S CB -0.191 63.026 63.200 0.029 0.000 0.852 77 S HN 0.234 nan 8.310 nan 0.000 0.457 78 S N 1.163 116.902 115.700 0.064 0.000 2.353 78 S HA -0.125 4.345 4.470 0.000 0.000 0.222 78 S C 2.249 176.846 174.600 -0.005 0.000 1.035 78 S CA 1.587 59.846 58.200 0.098 0.000 1.025 78 S CB -0.576 62.731 63.200 0.178 0.000 0.902 78 S HN 0.571 nan 8.310 nan 0.000 0.440 79 V N 1.502 121.426 119.914 0.015 0.000 2.626 79 V HA -0.069 4.051 4.120 0.000 0.000 0.252 79 V C 2.237 178.345 176.094 0.023 0.000 1.067 79 V CA 1.733 64.067 62.300 0.057 0.000 1.081 79 V CB -1.391 30.520 31.823 0.146 0.000 0.686 79 V HN 0.587 nan 8.190 nan 0.000 0.468 80 S N 0.411 116.099 115.700 -0.021 0.000 2.419 80 S HA -0.135 4.335 4.470 0.000 0.000 0.233 80 S C 1.769 176.298 174.600 -0.119 0.000 1.016 80 S CA 1.044 59.217 58.200 -0.044 0.000 0.974 80 S CB -0.506 62.673 63.200 -0.036 0.000 0.786 80 S HN 0.607 nan 8.310 nan 0.000 0.492 81 K N 0.891 121.134 120.400 -0.261 0.000 2.444 81 K HA 0.258 4.578 4.320 0.000 0.000 0.193 81 K C 1.428 177.770 176.600 -0.430 0.000 1.024 81 K CA 0.613 56.602 56.287 -0.497 0.000 1.077 81 K CB -0.558 31.251 32.500 -1.152 0.000 0.833 81 K HN 0.623 nan 8.250 nan 0.000 0.517 82 G N 1.388 110.091 108.800 -0.162 0.000 2.143 82 G HA2 -0.260 3.700 3.960 0.000 0.000 0.248 82 G HA3 -0.260 3.700 3.960 0.000 0.000 0.248 82 G C -0.320 174.719 174.900 0.232 0.000 0.991 82 G CA 0.007 45.144 45.100 0.061 0.000 0.689 82 G HN 0.145 nan 8.290 nan 0.000 0.522 83 Y N 1.629 121.950 120.300 0.036 0.000 2.307 83 Y HA 0.585 5.136 4.550 0.000 0.000 0.324 83 Y C 1.315 176.997 175.900 -0.362 0.000 1.238 83 Y CA -1.484 56.564 58.100 -0.086 0.000 1.280 83 Y CB 0.893 39.307 38.460 -0.076 0.000 1.248 83 Y HN 0.341 nan 8.280 nan 0.000 0.508 84 S N 3.184 118.606 115.700 -0.463 0.000 2.572 84 S HA 0.348 4.818 4.470 0.000 0.000 0.279 84 S C -2.682 171.464 174.600 -0.757 0.000 1.341 84 S CA -1.301 56.178 58.200 -1.201 0.000 1.043 84 S CB 0.554 63.295 63.200 -0.765 0.000 0.887 84 S HN 0.325 nan 8.310 nan 0.000 0.516 85 P HA 0.324 nan 4.420 nan 0.000 0.274 85 P C -0.741 176.437 177.300 -0.204 0.000 1.237 85 P CA -0.636 62.322 63.100 -0.238 0.000 0.793 85 P CB 0.199 31.842 31.700 -0.096 0.000 0.977 86 F N 0.208 120.096 119.950 -0.103 0.000 2.443 86 F HA 0.214 4.742 4.527 0.000 0.000 0.353 86 F C 1.763 177.430 175.800 -0.221 0.000 1.101 86 F CA 0.299 58.199 58.000 -0.167 0.000 1.226 86 F CB 0.115 39.050 39.000 -0.109 0.000 1.140 86 F HN 0.227 nan 8.300 nan 0.000 0.557 87 T N 1.105 115.477 114.554 -0.304 0.000 2.816 87 T HA 0.441 4.791 4.350 0.000 0.000 0.282 87 T C -2.553 172.081 174.700 -0.109 0.000 0.993 87 T CA -2.107 59.740 62.100 -0.423 0.000 0.994 87 T CB 0.904 69.372 68.868 -0.666 0.000 1.025 87 T HN 0.192 nan 8.240 nan 0.000 0.529 88 P HA 0.092 nan 4.420 nan 0.000 0.266 88 P C 0.787 178.065 177.300 -0.037 0.000 1.186 88 P CA -0.240 62.848 63.100 -0.021 0.000 0.767 88 P CB 0.481 32.180 31.700 -0.003 0.000 0.820 89 K N 2.943 123.330 120.400 -0.022 0.000 2.059 89 K HA -0.258 4.062 4.320 0.000 0.000 0.212 89 K C 1.174 177.758 176.600 -0.026 0.000 1.050 89 K CA 1.820 58.093 56.287 -0.022 0.000 0.927 89 K CB -0.249 32.240 32.500 -0.019 0.000 0.714 89 K HN 0.346 nan 8.250 nan 0.000 0.447 90 N N 0.550 119.237 118.700 -0.023 0.000 2.573 90 N HA -0.093 4.647 4.740 0.000 0.000 0.187 90 N C 0.990 176.483 175.510 -0.028 0.000 1.107 90 N CA 0.716 53.753 53.050 -0.021 0.000 0.918 90 N CB 0.193 38.673 38.487 -0.013 0.000 0.966 90 N HN 0.331 nan 8.380 nan 0.000 0.448 91 Q N 0.158 119.932 119.800 -0.043 0.000 2.282 91 Q HA 0.157 4.497 4.340 0.000 0.000 0.206 91 Q C -0.030 175.923 176.000 -0.079 0.000 0.878 91 Q CA 0.141 55.908 55.803 -0.059 0.000 0.944 91 Q CB 0.549 29.242 28.738 -0.076 0.000 1.100 91 Q HN 0.546 nan 8.270 nan 0.000 0.509 92 Q N 0.386 120.144 119.800 -0.069 0.000 2.259 92 Q HA 0.403 4.743 4.340 0.000 0.000 0.246 92 Q C -0.641 175.333 176.000 -0.043 0.000 0.920 92 Q CA -0.244 55.520 55.803 -0.065 0.000 0.895 92 Q CB 1.891 30.605 28.738 -0.040 0.000 1.220 92 Q HN -0.156 nan 8.270 nan 0.000 0.439 93 V N 2.160 122.049 119.914 -0.042 0.000 2.398 93 V HA 0.453 4.573 4.120 0.000 0.000 0.282 93 V C 0.659 176.735 176.094 -0.029 0.000 1.014 93 V CA 0.180 62.460 62.300 -0.032 0.000 0.838 93 V CB 0.399 32.202 31.823 -0.033 0.000 1.018 93 V HN 1.099 nan 8.190 nan 0.000 0.432 94 G N 4.795 113.581 108.800 -0.022 0.000 2.591 94 G HA2 -0.232 3.728 3.960 0.000 0.000 0.298 94 G HA3 -0.232 3.728 3.960 0.000 0.000 0.298 94 G C 1.045 175.937 174.900 -0.014 0.000 1.195 94 G CA 0.525 45.614 45.100 -0.018 0.000 0.989 94 G HN 1.475 nan 8.290 nan 0.000 0.551 95 G N 0.164 108.954 108.800 -0.017 0.000 2.848 95 G HA2 0.308 4.268 3.960 0.000 0.000 0.208 95 G HA3 0.308 4.268 3.960 0.000 0.000 0.208 95 G C 0.864 175.748 174.900 -0.028 0.000 1.152 95 G CA 0.799 45.890 45.100 -0.014 0.000 0.789 95 G HN 0.633 nan 8.290 nan 0.000 0.531 96 R N 0.574 121.051 120.500 -0.039 0.000 2.230 96 R HA 0.374 4.714 4.340 0.000 0.000 0.337 96 R C 0.446 176.697 176.300 -0.080 0.000 1.063 96 R CA -0.102 55.961 56.100 -0.061 0.000 0.935 96 R CB 0.734 31.003 30.300 -0.051 0.000 1.121 96 R HN 0.088 nan 8.270 nan 0.000 0.486 97 K N 0.970 121.298 120.400 -0.119 0.000 2.440 97 K HA 0.097 4.417 4.320 0.000 0.000 0.207 97 K C 0.324 176.744 176.600 -0.300 0.000 1.112 97 K CA 0.104 56.330 56.287 -0.102 0.000 1.036 97 K CB 1.270 33.836 32.500 0.109 0.000 0.935 97 K HN 0.342 nan 8.250 nan 0.000 0.564 98 V N -1.867 117.790 119.914 -0.428 0.000 3.019 98 V HA 0.465 4.585 4.120 0.000 0.000 0.317 98 V C -0.313 175.542 176.094 -0.399 0.000 1.094 98 V CA -1.248 60.715 62.300 -0.561 0.000 1.000 98 V CB 0.679 32.108 31.823 -0.658 0.000 1.060 98 V HN -0.008 nan 8.190 nan 0.000 0.443 99 Y N 0.688 120.826 120.300 -0.270 0.000 2.597 99 Y HA 0.337 4.888 4.550 0.000 0.000 0.336 99 Y C 0.897 176.807 175.900 0.016 0.000 1.216 99 Y CA 0.579 58.611 58.100 -0.114 0.000 1.463 99 Y CB 0.315 38.716 38.460 -0.098 0.000 1.303 99 Y HN 0.677 nan 8.280 nan 0.000 0.576 100 E N 2.984 123.316 120.200 0.220 0.000 2.199 100 E HA 0.416 4.766 4.350 0.000 0.000 0.269 100 E C -1.217 175.481 176.600 0.163 0.000 0.899 100 E CA -0.794 55.724 56.400 0.197 0.000 0.772 100 E CB 1.739 31.556 29.700 0.195 0.000 1.155 100 E HN 0.437 nan 8.360 nan 0.000 0.408 101 L N 2.961 124.326 121.223 0.236 0.000 2.305 101 L HA 0.337 4.677 4.340 0.000 0.000 0.281 101 L C -0.251 176.685 176.870 0.110 0.000 1.085 101 L CA -0.481 54.479 54.840 0.200 0.000 0.813 101 L CB 0.339 42.606 42.059 0.347 0.000 1.157 101 L HN 0.527 nan 8.230 nan 0.000 0.436 102 H N 1.736 120.718 119.070 -0.146 0.000 2.529 102 H HA 0.383 4.939 4.556 0.000 0.000 0.348 102 H C -1.056 174.178 175.328 -0.156 0.000 1.079 102 H CA -0.692 55.265 56.048 -0.153 0.000 1.198 102 H CB 0.906 30.486 29.762 -0.303 0.000 1.521 102 H HN 0.469 nan 8.280 nan 0.000 0.514 103 H N 3.489 122.316 119.070 -0.404 0.000 2.668 103 H HA 0.084 4.640 4.556 0.000 0.000 0.303 103 H C 0.504 175.385 175.328 -0.745 0.000 1.074 103 H CA 0.015 55.784 56.048 -0.465 0.000 1.406 103 H CB 1.115 30.679 29.762 -0.329 0.000 1.442 103 H HN 0.819 nan 8.280 nan 0.000 0.482 104 D N 2.380 122.521 120.400 -0.431 0.000 2.097 104 D HA -0.128 4.512 4.640 0.000 0.000 0.197 104 D C 0.350 176.567 176.300 -0.139 0.000 0.984 104 D CA 1.107 54.937 54.000 -0.282 0.000 0.826 104 D CB 0.334 41.074 40.800 -0.099 0.000 0.973 104 D HN 0.368 nan 8.370 nan 0.000 0.460 105 K N 0.147 120.491 120.400 -0.093 0.000 2.234 105 K HA 0.308 4.628 4.320 0.000 0.000 0.277 105 K C -2.617 173.938 176.600 -0.075 0.000 1.038 105 K CA -2.170 54.078 56.287 -0.065 0.000 0.888 105 K CB 1.566 34.038 32.500 -0.046 0.000 1.091 105 K HN -0.115 nan 8.250 nan 0.000 0.467 106 P HA -0.037 nan 4.420 nan 0.000 0.266 106 P C 0.494 177.715 177.300 -0.132 0.000 1.195 106 P CA 0.212 63.267 63.100 -0.075 0.000 0.768 106 P CB 0.505 32.186 31.700 -0.032 0.000 0.838 107 I N 1.706 122.135 120.570 -0.234 0.000 2.264 107 I HA -0.289 3.881 4.170 0.000 0.000 0.248 107 I C 2.102 178.126 176.117 -0.155 0.000 1.111 107 I CA 2.138 63.277 61.300 -0.269 0.000 1.382 107 I CB -0.598 37.152 38.000 -0.417 0.000 1.060 107 I HN 0.404 nan 8.210 nan 0.000 0.418 108 S N -0.026 115.604 115.700 -0.116 0.000 2.507 108 S HA -0.159 4.311 4.470 0.000 0.000 0.235 108 S C 1.526 176.093 174.600 -0.056 0.000 0.988 108 S CA 0.694 58.850 58.200 -0.073 0.000 0.944 108 S CB -0.276 62.893 63.200 -0.050 0.000 0.762 108 S HN 0.565 nan 8.310 nan 0.000 0.526 109 Q N 0.172 119.937 119.800 -0.059 0.000 2.175 109 Q HA 0.432 4.772 4.340 0.000 0.000 0.225 109 Q C 1.013 176.984 176.000 -0.048 0.000 0.837 109 Q CA 0.153 55.929 55.803 -0.045 0.000 1.032 109 Q CB 0.765 29.481 28.738 -0.036 0.000 1.137 109 Q HN 0.685 nan 8.270 nan 0.000 0.483 110 G N 0.078 108.841 108.800 -0.061 0.000 2.194 110 G HA2 -0.235 3.726 3.960 0.000 0.000 0.236 110 G HA3 -0.235 3.726 3.960 0.000 0.000 0.236 110 G C 0.477 175.337 174.900 -0.067 0.000 0.987 110 G CA -0.474 44.592 45.100 -0.056 0.000 0.635 110 G HN 0.528 nan 8.290 nan 0.000 0.520 111 G N 0.324 109.072 108.800 -0.088 0.000 2.484 111 G HA2 0.419 4.379 3.960 0.000 0.000 0.235 111 G HA3 0.419 4.379 3.960 0.000 0.000 0.235 111 G C 0.153 174.982 174.900 -0.119 0.000 1.282 111 G CA -0.029 45.015 45.100 -0.093 0.000 0.857 111 G HN 0.323 nan 8.290 nan 0.000 0.571 112 E N 1.222 121.379 120.200 -0.072 0.000 2.338 112 E HA 0.053 4.403 4.350 0.000 0.000 0.272 112 E C 1.400 177.934 176.600 -0.111 0.000 1.029 112 E CA -0.410 55.951 56.400 -0.065 0.000 0.872 112 E CB 1.704 31.399 29.700 -0.009 0.000 1.015 112 E HN 0.158 nan 8.360 nan 0.000 0.417 113 V N 2.836 122.627 119.914 -0.204 0.000 2.307 113 V HA -0.236 3.884 4.120 0.000 0.000 0.245 113 V C 0.993 176.902 176.094 -0.309 0.000 1.045 113 V CA 1.636 63.694 62.300 -0.402 0.000 1.024 113 V CB -0.452 31.004 31.823 -0.612 0.000 0.651 113 V HN 0.643 nan 8.190 nan 0.000 0.449 114 Y N -1.539 118.730 120.300 -0.052 0.000 2.584 114 Y HA 0.363 4.913 4.550 0.000 0.000 0.254 114 Y C 0.617 176.389 175.900 -0.214 0.000 1.177 114 Y CA -0.796 57.146 58.100 -0.262 0.000 1.216 114 Y CB 0.403 38.756 38.460 -0.179 0.000 1.172 114 Y HN 0.112 nan 8.280 nan 0.000 0.529 115 D N 1.011 121.419 120.400 0.012 0.000 2.336 115 D HA 0.095 4.735 4.640 0.000 0.000 0.249 115 D C 0.980 177.280 176.300 -0.000 0.000 1.213 115 D CA 0.216 54.227 54.000 0.018 0.000 0.870 115 D CB 0.895 41.709 40.800 0.024 0.000 1.076 115 D HN 0.301 nan 8.370 nan 0.000 0.483 116 M N 1.927 121.543 119.600 0.026 0.000 2.358 116 M HA -0.131 4.350 4.480 0.000 0.000 0.264 116 M C 0.881 177.204 176.300 0.039 0.000 1.064 116 M CA 0.920 56.258 55.300 0.062 0.000 1.093 116 M CB 0.172 32.843 32.600 0.119 0.000 1.401 116 M HN 0.272 nan 8.290 nan 0.000 0.440 117 D N -0.141 120.274 120.400 0.025 0.000 2.348 117 D HA -0.081 4.559 4.640 0.000 0.000 0.216 117 D C 1.076 177.379 176.300 0.005 0.000 0.970 117 D CA 0.917 54.927 54.000 0.017 0.000 0.889 117 D CB -0.341 40.468 40.800 0.015 0.000 0.912 117 D HN 0.327 nan 8.370 nan 0.000 0.524 118 N N -0.055 118.642 118.700 -0.005 0.000 2.235 118 N HA 0.115 4.855 4.740 0.000 0.000 0.209 118 N C -0.547 174.912 175.510 -0.085 0.000 1.122 118 N CA 0.016 53.051 53.050 -0.026 0.000 0.845 118 N CB 0.397 38.885 38.487 0.002 0.000 1.004 118 N HN 0.014 nan 8.380 nan 0.000 0.499 119 I N 0.773 121.301 120.570 -0.069 0.000 2.474 119 I HA 0.448 4.618 4.170 0.000 0.000 0.294 119 I C -0.194 175.918 176.117 -0.009 0.000 1.005 119 I CA -0.921 60.315 61.300 -0.106 0.000 1.113 119 I CB 1.587 39.567 38.000 -0.033 0.000 1.289 119 I HN -0.174 nan 8.210 nan 0.000 0.436 120 R N 4.377 124.882 120.500 0.008 0.000 2.807 120 R HA 0.669 5.009 4.340 0.000 0.000 0.276 120 R C -1.294 175.058 176.300 0.087 0.000 0.979 120 R CA -1.010 55.144 56.100 0.090 0.000 0.928 120 R CB 2.296 32.692 30.300 0.159 0.000 1.191 120 R HN 0.286 nan 8.270 nan 0.000 0.471 121 V N 1.758 121.720 119.914 0.081 0.000 2.394 121 V HA 0.467 4.588 4.120 0.000 0.000 0.282 121 V C 0.424 176.536 176.094 0.030 0.000 1.031 121 V CA -0.478 61.854 62.300 0.053 0.000 0.881 121 V CB 1.370 33.164 31.823 -0.048 0.000 0.982 121 V HN 0.969 nan 8.190 nan 0.000 0.451 122 T N 0.223 114.807 114.554 0.051 0.000 2.916 122 T HA 0.641 4.991 4.350 0.000 0.000 0.292 122 T C -0.073 174.699 174.700 0.121 0.000 1.055 122 T CA -0.576 61.545 62.100 0.035 0.000 1.009 122 T CB 1.802 70.608 68.868 -0.103 0.000 1.118 122 T HN 0.741 nan 8.240 nan 0.000 0.497 123 T N -0.479 114.122 114.554 0.077 0.000 2.882 123 T HA 0.386 4.736 4.350 0.000 0.000 0.287 123 T C -1.840 172.856 174.700 -0.007 0.000 1.014 123 T CA -1.555 60.522 62.100 -0.039 0.000 1.049 123 T CB 0.462 69.289 68.868 -0.069 0.000 1.001 123 T HN 0.293 nan 8.240 nan 0.000 0.525 124 P HA -0.130 nan 4.420 nan 0.000 0.215 124 P C 1.603 178.910 177.300 0.011 0.000 1.157 124 P CA 1.190 64.290 63.100 0.000 0.000 0.874 124 P CB 0.072 31.740 31.700 -0.053 0.000 0.790 125 K N -0.499 119.892 120.400 -0.015 0.000 2.032 125 K HA -0.226 4.094 4.320 0.000 0.000 0.209 125 K C 2.318 178.927 176.600 0.014 0.000 1.048 125 K CA 1.532 57.814 56.287 -0.007 0.000 0.927 125 K CB -0.180 32.310 32.500 -0.016 0.000 0.712 125 K HN -0.185 nan 8.250 nan 0.000 0.441 126 R N -0.084 120.431 120.500 0.024 0.000 2.090 126 R HA -0.085 4.255 4.340 0.000 0.000 0.228 126 R C 2.107 178.446 176.300 0.065 0.000 1.110 126 R CA 1.756 57.874 56.100 0.030 0.000 0.973 126 R CB -0.533 29.779 30.300 0.019 0.000 0.869 126 R HN 0.448 nan 8.270 nan 0.000 0.440 127 H N -0.719 118.327 119.070 -0.041 0.000 2.353 127 H HA -0.067 4.489 4.556 0.000 0.000 0.300 127 H C 1.854 177.189 175.328 0.012 0.000 1.090 127 H CA 1.690 57.713 56.048 -0.043 0.000 1.327 127 H CB 0.085 29.836 29.762 -0.017 0.000 1.383 127 H HN 0.174 nan 8.280 nan 0.000 0.508 128 I N 0.839 121.425 120.570 0.026 0.000 2.179 128 I HA -0.280 3.890 4.170 0.000 0.000 0.242 128 I C 1.915 178.044 176.117 0.020 0.000 1.088 128 I CA 1.378 62.659 61.300 -0.032 0.000 1.357 128 I CB -0.184 37.793 38.000 -0.039 0.000 1.051 128 I HN 0.304 nan 8.210 nan 0.000 0.409 129 D N 0.756 121.171 120.400 0.025 0.000 2.178 129 D HA -0.112 4.528 4.640 0.000 0.000 0.202 129 D C 2.245 178.558 176.300 0.022 0.000 0.974 129 D CA 1.226 55.238 54.000 0.020 0.000 0.841 129 D CB -0.163 40.644 40.800 0.012 0.000 0.953 129 D HN 0.345 nan 8.370 nan 0.000 0.478 130 I N 0.493 121.077 120.570 0.024 0.000 2.179 130 I HA -0.251 3.919 4.170 0.000 0.000 0.242 130 I C 2.285 178.389 176.117 -0.022 0.000 1.088 130 I CA 1.110 62.398 61.300 -0.021 0.000 1.357 130 I CB -0.244 37.684 38.000 -0.119 0.000 1.051 130 I HN 0.144 nan 8.210 nan 0.000 0.409 131 H N 1.114 120.167 119.070 -0.028 0.000 2.495 131 H HA 0.011 4.568 4.556 0.000 0.000 0.287 131 H C 0.520 175.838 175.328 -0.017 0.000 1.033 131 H CA 0.681 56.719 56.048 -0.015 0.000 1.307 131 H CB 0.150 29.875 29.762 -0.063 0.000 1.401 131 H HN 0.393 nan 8.280 nan 0.000 0.555 132 R N -0.201 120.346 120.500 0.079 0.000 2.680 132 R HA 0.524 4.864 4.340 0.000 0.000 0.278 132 R C -0.625 175.686 176.300 0.019 0.000 1.582 132 R CA -0.438 55.684 56.100 0.037 0.000 1.177 132 R CB 1.222 31.539 30.300 0.027 0.000 1.232 132 R HN 0.136 nan 8.270 nan 0.000 0.528 133 G N 0.000 108.807 108.800 0.012 0.000 5.446 133 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 133 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 133 G CA 0.000 45.104 45.100 0.006 0.000 0.502 133 G HN 0.000 nan 8.290 nan 0.000 0.925