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 1xmo_1_M DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKTVAGKK KAPRK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.590 177.584 0.011 0.000 1.274 2 A CA 0.000 52.038 52.037 0.002 0.000 0.836 2 A CB 0.000 19.003 19.000 0.004 0.000 0.831 3 R N 2.622 123.128 120.500 0.010 0.000 4.662 3 R HA -0.111 4.229 4.340 -0.000 0.000 0.189 3 R C -0.092 176.221 176.300 0.022 0.000 0.345 3 R CA 0.755 56.864 56.100 0.016 0.000 0.933 3 R CB -0.888 29.420 30.300 0.012 0.000 0.923 3 R HN 0.667 nan 8.270 nan 0.000 0.272 4 I N 2.348 122.937 120.570 0.032 0.000 5.336 4 I HA 0.096 4.266 4.170 -0.000 0.000 0.226 4 I C 1.007 177.149 176.117 0.042 0.000 0.934 4 I CA 0.265 61.587 61.300 0.037 0.000 1.596 4 I CB -0.550 37.481 38.000 0.051 0.000 1.414 4 I HN 0.604 nan 8.210 nan 0.000 0.450 5 A N 0.845 123.701 122.820 0.060 0.000 2.492 5 A HA 0.280 4.600 4.320 -0.000 0.000 0.236 5 A C 0.686 178.301 177.584 0.052 0.000 1.078 5 A CA 0.279 52.356 52.037 0.066 0.000 0.773 5 A CB -0.661 18.398 19.000 0.097 0.000 1.023 5 A HN 0.647 nan 8.150 nan 0.000 0.504 6 G N -0.009 108.818 108.800 0.046 0.000 2.215 6 G HA2 0.419 4.379 3.960 -0.000 0.000 0.266 6 G HA3 0.419 4.379 3.960 -0.000 0.000 0.266 6 G C 0.646 175.563 174.900 0.029 0.000 0.831 6 G CA 0.914 46.034 45.100 0.032 0.000 1.010 6 G HN 2.476 nan 8.290 nan 0.000 0.346 7 V N -1.158 118.770 119.914 0.023 0.000 5.691 7 V HA -0.180 3.940 4.120 -0.000 0.000 0.288 7 V C -0.347 175.765 176.094 0.030 0.000 0.615 7 V CA 1.410 63.721 62.300 0.020 0.000 0.619 7 V CB -1.970 29.858 31.823 0.010 0.000 0.296 7 V HN 0.788 nan 8.190 nan 0.000 0.834 8 E N 1.330 121.553 120.200 0.039 0.000 2.224 8 E HA 0.801 5.151 4.350 -0.000 0.000 0.265 8 E C -0.484 176.141 176.600 0.042 0.000 0.878 8 E CA -0.773 55.659 56.400 0.054 0.000 0.759 8 E CB 2.164 31.909 29.700 0.076 0.000 1.164 8 E HN 0.611 nan 8.360 nan 0.000 0.414 9 I N 4.177 124.768 120.570 0.036 0.000 2.649 9 I HA 0.159 4.329 4.170 -0.000 0.000 0.275 9 I C -2.141 173.963 176.117 -0.021 0.000 1.180 9 I CA -1.261 60.045 61.300 0.010 0.000 1.049 9 I CB 1.159 39.161 38.000 0.003 0.000 1.234 9 I HN 0.186 nan 8.210 nan 0.000 0.506 10 P HA 0.528 nan 4.420 nan 0.000 0.275 10 P C -0.603 176.612 177.300 -0.142 0.000 1.266 10 P CA -0.645 62.362 63.100 -0.156 0.000 0.793 10 P CB 1.413 33.032 31.700 -0.136 0.000 1.074 11 R N 0.002 120.383 120.500 -0.199 0.000 2.736 11 R HA 0.145 4.485 4.340 -0.000 0.000 0.250 11 R C -0.417 175.815 176.300 -0.113 0.000 1.098 11 R CA -0.264 55.763 56.100 -0.120 0.000 0.978 11 R CB 0.258 30.508 30.300 -0.083 0.000 1.263 11 R HN 0.828 nan 8.270 nan 0.000 0.460 12 N N 1.644 120.301 118.700 -0.072 0.000 2.829 12 N HA -0.176 4.564 4.740 -0.000 0.000 0.250 12 N C -1.428 174.053 175.510 -0.048 0.000 1.090 12 N CA 1.012 54.032 53.050 -0.051 0.000 0.781 12 N CB -0.088 38.371 38.487 -0.046 0.000 1.124 12 N HN 0.450 nan 8.380 nan 0.000 0.559 13 K N 0.941 121.308 120.400 -0.055 0.000 2.542 13 K HA 0.236 4.556 4.320 -0.000 0.000 0.259 13 K C -0.856 175.734 176.600 -0.016 0.000 0.932 13 K CA -0.503 55.764 56.287 -0.033 0.000 0.820 13 K CB 1.375 33.850 32.500 -0.041 0.000 1.345 13 K HN 0.208 nan 8.250 nan 0.000 0.432 14 R N 2.026 122.530 120.500 0.006 0.000 3.342 14 R HA -0.129 4.211 4.340 -0.000 0.000 0.216 14 R C 1.469 177.785 176.300 0.026 0.000 0.720 14 R CA 0.151 56.262 56.100 0.019 0.000 0.995 14 R CB -0.370 29.947 30.300 0.029 0.000 0.982 14 R HN 0.368 nan 8.270 nan 0.000 0.358 15 V N 3.339 123.268 119.914 0.025 0.000 2.313 15 V HA -0.392 3.728 4.120 -0.000 0.000 0.253 15 V C 2.160 178.291 176.094 0.061 0.000 1.070 15 V CA 2.417 64.739 62.300 0.036 0.000 1.057 15 V CB -0.575 31.271 31.823 0.039 0.000 0.653 15 V HN 0.874 nan 8.190 nan 0.000 0.450 16 D N 0.452 120.892 120.400 0.066 0.000 2.077 16 D HA -0.166 4.473 4.640 -0.000 0.000 0.193 16 D C 2.150 178.508 176.300 0.098 0.000 0.989 16 D CA 1.654 55.702 54.000 0.081 0.000 0.831 16 D CB -1.025 39.816 40.800 0.069 0.000 0.979 16 D HN 0.354 nan 8.370 nan 0.000 0.449 17 V N 2.091 122.063 119.914 0.098 0.000 2.277 17 V HA -0.331 3.789 4.120 -0.000 0.000 0.253 17 V C 2.911 179.149 176.094 0.240 0.000 1.067 17 V CA 2.391 64.779 62.300 0.147 0.000 1.047 17 V CB -1.097 30.808 31.823 0.138 0.000 0.649 17 V HN 0.419 nan 8.190 nan 0.000 0.447 18 A N -0.446 122.457 122.820 0.139 0.000 1.851 18 A HA -0.240 4.080 4.320 -0.000 0.000 0.216 18 A C 2.185 179.869 177.584 0.167 0.000 1.195 18 A CA 2.287 54.366 52.037 0.069 0.000 0.622 18 A CB -0.770 18.220 19.000 -0.016 0.000 0.831 18 A HN 0.480 nan 8.150 nan 0.000 0.444 19 L N -0.267 121.036 121.223 0.133 0.000 2.137 19 L HA -0.233 4.107 4.340 -0.000 0.000 0.213 19 L C 2.735 179.703 176.870 0.163 0.000 1.085 19 L CA 1.888 56.813 54.840 0.141 0.000 0.760 19 L CB -0.726 41.415 42.059 0.136 0.000 0.893 19 L HN 0.439 nan 8.230 nan 0.000 0.434 20 T N -1.769 112.890 114.554 0.175 0.000 2.759 20 T HA -0.238 4.112 4.350 -0.000 0.000 0.269 20 T C 1.424 176.191 174.700 0.111 0.000 1.042 20 T CA 1.236 63.401 62.100 0.108 0.000 1.140 20 T CB -0.414 68.496 68.868 0.070 0.000 0.864 20 T HN 0.247 nan 8.240 nan 0.000 0.455 21 Y N 1.063 121.380 120.300 0.028 0.000 2.736 21 Y HA 0.129 4.679 4.550 -0.000 0.000 0.298 21 Y C 1.008 176.942 175.900 0.056 0.000 1.156 21 Y CA -0.476 57.647 58.100 0.037 0.000 1.384 21 Y CB -1.094 37.386 38.460 0.033 0.000 0.976 21 Y HN 0.287 nan 8.280 nan 0.000 0.556 22 I N -1.464 119.216 120.570 0.183 0.000 2.612 22 I HA -0.070 4.100 4.170 -0.000 0.000 0.295 22 I C 1.355 177.557 176.117 0.141 0.000 1.011 22 I CA -0.570 60.823 61.300 0.155 0.000 1.326 22 I CB 0.529 38.611 38.000 0.137 0.000 1.427 22 I HN -0.061 nan 8.210 nan 0.000 0.537 23 Y N 4.123 124.434 120.300 0.017 0.000 2.049 23 Y HA -0.166 4.384 4.550 -0.000 0.000 0.277 23 Y C 2.036 177.912 175.900 -0.040 0.000 1.143 23 Y CA 1.842 59.935 58.100 -0.011 0.000 1.115 23 Y CB -0.549 37.909 38.460 -0.004 0.000 0.975 23 Y HN 0.575 nan 8.280 nan 0.000 0.487 24 G N 0.028 108.719 108.800 -0.183 0.000 3.496 24 G HA2 0.324 4.284 3.960 -0.000 0.000 0.273 24 G HA3 0.324 4.284 3.960 -0.000 0.000 0.273 24 G C -0.216 174.501 174.900 -0.305 0.000 1.279 24 G CA -0.174 44.723 45.100 -0.339 0.000 1.041 24 G HN 0.242 nan 8.290 nan 0.000 0.539 25 I N -0.579 119.866 120.570 -0.209 0.000 2.828 25 I HA 0.774 4.944 4.170 -0.000 0.000 0.302 25 I C 0.113 176.142 176.117 -0.147 0.000 1.101 25 I CA -1.069 60.107 61.300 -0.207 0.000 1.031 25 I CB 2.755 40.721 38.000 -0.057 0.000 1.231 25 I HN 0.115 nan 8.210 nan 0.000 0.427 26 G N 2.581 111.296 108.800 -0.141 0.000 2.433 26 G HA2 0.227 4.187 3.960 -0.000 0.000 0.306 26 G HA3 0.227 4.187 3.960 -0.000 0.000 0.306 26 G C -0.177 174.680 174.900 -0.073 0.000 1.627 26 G CA -0.604 44.443 45.100 -0.089 0.000 0.893 26 G HN 0.446 nan 8.290 nan 0.000 0.648 27 K N -0.135 120.249 120.400 -0.027 0.000 3.631 27 K HA -0.428 3.892 4.320 -0.000 0.000 0.258 27 K C 2.570 179.165 176.600 -0.009 0.000 0.760 27 K CA 3.114 59.396 56.287 -0.010 0.000 1.075 27 K CB -1.629 30.861 32.500 -0.017 0.000 1.354 27 K HN 1.365 nan 8.250 nan 0.000 0.651 28 A N 0.897 123.692 122.820 -0.042 0.000 1.821 28 A HA -0.167 4.153 4.320 -0.000 0.000 0.215 28 A C 2.237 179.806 177.584 -0.025 0.000 1.216 28 A CA 2.265 54.279 52.037 -0.038 0.000 0.615 28 A CB -0.624 18.330 19.000 -0.076 0.000 0.862 28 A HN 0.470 nan 8.150 nan 0.000 0.450 29 R N -0.511 119.905 120.500 -0.140 0.000 2.139 29 R HA -0.172 4.168 4.340 -0.000 0.000 0.243 29 R C 2.359 178.722 176.300 0.104 0.000 1.145 29 R CA 1.124 57.103 56.100 -0.201 0.000 0.976 29 R CB -0.598 29.175 30.300 -0.877 0.000 0.866 29 R HN 0.576 nan 8.270 nan 0.000 0.449 30 A N 1.486 124.335 122.820 0.048 0.000 1.917 30 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 30 A C 1.903 179.583 177.584 0.160 0.000 1.182 30 A CA 1.686 53.793 52.037 0.116 0.000 0.633 30 A CB -0.238 18.801 19.000 0.066 0.000 0.819 30 A HN 0.271 nan 8.150 nan 0.000 0.448 31 K N -1.198 119.283 120.400 0.135 0.000 2.128 31 K HA -0.034 4.286 4.320 -0.000 0.000 0.202 31 K C 2.054 178.766 176.600 0.187 0.000 1.050 31 K CA 0.884 57.250 56.287 0.132 0.000 0.966 31 K CB -0.120 32.432 32.500 0.086 0.000 0.759 31 K HN 0.641 nan 8.250 nan 0.000 0.454 32 E N 1.083 121.430 120.200 0.245 0.000 2.233 32 E HA -0.270 4.080 4.350 -0.000 0.000 0.199 32 E C 1.594 178.445 176.600 0.418 0.000 1.004 32 E CA 1.306 57.904 56.400 0.331 0.000 0.819 32 E CB 0.044 30.029 29.700 0.476 0.000 0.738 32 E HN 0.342 nan 8.360 nan 0.000 0.478 33 A N 0.674 123.769 122.820 0.457 0.000 1.843 33 A HA 0.021 4.341 4.320 -0.000 0.000 0.213 33 A C 2.041 179.775 177.584 0.251 0.000 1.239 33 A CA 0.496 52.797 52.037 0.441 0.000 0.606 33 A CB -0.658 18.566 19.000 0.372 0.000 0.903 33 A HN 0.290 nan 8.150 nan 0.000 0.455 34 L N -0.199 121.134 121.223 0.185 0.000 2.651 34 L HA -0.177 4.163 4.340 -0.000 0.000 0.236 34 L C 2.015 178.928 176.870 0.071 0.000 1.173 34 L CA 0.776 55.682 54.840 0.110 0.000 0.843 34 L CB -0.319 41.795 42.059 0.093 0.000 0.964 34 L HN 0.439 nan 8.230 nan 0.000 0.454 35 E N -0.393 119.851 120.200 0.074 0.000 2.110 35 E HA -0.008 4.342 4.350 -0.000 0.000 0.194 35 E C 1.956 178.532 176.600 -0.040 0.000 0.944 35 E CA 0.447 56.863 56.400 0.027 0.000 0.899 35 E CB -0.018 29.710 29.700 0.047 0.000 0.907 35 E HN 0.085 nan 8.360 nan 0.000 0.473 36 K N 0.203 120.543 120.400 -0.100 0.000 2.034 36 K HA -0.131 4.189 4.320 -0.000 0.000 0.214 36 K C 2.006 178.430 176.600 -0.293 0.000 1.051 36 K CA 1.962 58.072 56.287 -0.294 0.000 0.931 36 K CB -0.502 31.582 32.500 -0.694 0.000 0.715 36 K HN 0.102 nan 8.250 nan 0.000 0.446 37 T N 0.025 114.430 114.554 -0.248 0.000 3.025 37 T HA -0.014 4.336 4.350 -0.000 0.000 0.270 37 T C 0.682 175.349 174.700 -0.056 0.000 1.126 37 T CA 0.856 62.886 62.100 -0.117 0.000 1.105 37 T CB -0.353 68.536 68.868 0.035 0.000 0.884 37 T HN 0.583 nan 8.240 nan 0.000 0.522 38 G N 1.615 110.387 108.800 -0.046 0.000 2.402 38 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.241 38 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.241 38 G C -0.431 174.468 174.900 -0.003 0.000 0.871 38 G CA -0.268 44.818 45.100 -0.023 0.000 1.232 38 G HN 0.580 nan 8.290 nan 0.000 0.369 39 I N 0.897 121.475 120.570 0.013 0.000 2.692 39 I HA 0.222 4.392 4.170 -0.000 0.000 0.293 39 I C 0.320 176.450 176.117 0.022 0.000 1.200 39 I CA -0.980 60.331 61.300 0.019 0.000 1.036 39 I CB 2.190 40.209 38.000 0.030 0.000 1.258 39 I HN 0.515 nan 8.210 nan 0.000 0.421 40 N N 6.606 125.316 118.700 0.017 0.000 2.452 40 N HA 0.101 4.841 4.740 -0.000 0.000 0.266 40 N C -1.921 173.604 175.510 0.024 0.000 1.209 40 N CA -1.064 51.997 53.050 0.018 0.000 0.929 40 N CB 1.304 39.799 38.487 0.013 0.000 1.063 40 N HN 0.264 nan 8.380 nan 0.000 0.472 41 P HA -0.113 nan 4.420 nan 0.000 0.215 41 P C 0.802 178.120 177.300 0.029 0.000 1.157 41 P CA 1.064 64.185 63.100 0.035 0.000 0.863 41 P CB 0.069 31.792 31.700 0.039 0.000 0.787 42 A N -0.500 122.334 122.820 0.024 0.000 2.194 42 A HA -0.120 4.200 4.320 -0.000 0.000 0.220 42 A C 1.033 178.627 177.584 0.016 0.000 1.162 42 A CA 1.419 53.468 52.037 0.019 0.000 0.674 42 A CB -1.977 17.033 19.000 0.016 0.000 0.789 42 A HN 0.369 nan 8.150 nan 0.000 0.470 43 T N -1.613 112.950 114.554 0.016 0.000 2.916 43 T HA 0.423 4.773 4.350 -0.000 0.000 0.303 43 T C 0.070 174.776 174.700 0.009 0.000 1.025 43 T CA -0.608 61.499 62.100 0.012 0.000 1.142 43 T CB 0.753 69.628 68.868 0.012 0.000 0.947 43 T HN 0.268 nan 8.240 nan 0.000 0.544 44 R N 2.322 122.824 120.500 0.004 0.000 2.389 44 R HA 0.343 4.683 4.340 -0.000 0.000 0.295 44 R C 1.369 177.666 176.300 -0.005 0.000 1.075 44 R CA -0.240 55.859 56.100 -0.002 0.000 1.005 44 R CB 0.154 30.451 30.300 -0.005 0.000 0.987 44 R HN 0.621 nan 8.270 nan 0.000 0.452 45 V N 5.096 125.004 119.914 -0.012 0.000 2.278 45 V HA -0.405 3.715 4.120 -0.000 0.000 0.251 45 V C 2.058 178.145 176.094 -0.012 0.000 1.062 45 V CA 2.477 64.770 62.300 -0.012 0.000 1.038 45 V CB -0.694 31.112 31.823 -0.027 0.000 0.646 45 V HN 0.882 nan 8.190 nan 0.000 0.447 46 K N 0.393 120.783 120.400 -0.016 0.000 2.293 46 K HA -0.224 4.096 4.320 -0.000 0.000 0.204 46 K C 0.512 177.108 176.600 -0.007 0.000 1.045 46 K CA 2.080 58.359 56.287 -0.013 0.000 0.933 46 K CB -0.379 32.112 32.500 -0.014 0.000 0.736 46 K HN 0.461 nan 8.250 nan 0.000 0.463 47 D N 1.208 121.605 120.400 -0.004 0.000 3.058 47 D HA 0.204 4.844 4.640 -0.000 0.000 0.272 47 D C -0.612 175.689 176.300 0.002 0.000 1.350 47 D CA -0.028 53.971 54.000 -0.001 0.000 0.863 47 D CB 0.288 41.087 40.800 -0.000 0.000 1.064 47 D HN 0.180 nan 8.370 nan 0.000 0.488 48 L N 0.785 122.009 121.223 0.002 0.000 2.313 48 L HA 0.240 4.580 4.340 -0.000 0.000 0.283 48 L C 0.552 177.425 176.870 0.005 0.000 1.013 48 L CA -0.515 54.328 54.840 0.005 0.000 0.816 48 L CB 1.971 44.035 42.059 0.008 0.000 1.236 48 L HN -0.144 nan 8.230 nan 0.000 0.419 49 T N 1.276 115.833 114.554 0.005 0.000 2.905 49 T HA -0.084 4.266 4.350 -0.000 0.000 0.299 49 T C 1.103 175.806 174.700 0.005 0.000 1.024 49 T CA 0.052 62.155 62.100 0.004 0.000 1.151 49 T CB 0.773 69.643 68.868 0.004 0.000 0.987 49 T HN 0.557 nan 8.240 nan 0.000 0.535 50 E N 2.079 122.281 120.200 0.004 0.000 2.455 50 E HA -0.108 4.242 4.350 -0.000 0.000 0.202 50 E C 1.729 178.332 176.600 0.005 0.000 1.045 50 E CA 1.201 57.603 56.400 0.004 0.000 0.872 50 E CB -0.336 29.365 29.700 0.003 0.000 0.792 50 E HN 0.721 nan 8.360 nan 0.000 0.542 51 A N 0.429 123.252 122.820 0.005 0.000 1.844 51 A HA -0.055 4.265 4.320 -0.000 0.000 0.212 51 A C 1.975 179.564 177.584 0.008 0.000 1.221 51 A CA 1.041 53.081 52.037 0.005 0.000 0.607 51 A CB -0.522 18.480 19.000 0.003 0.000 0.878 51 A HN 0.299 nan 8.150 nan 0.000 0.451 52 E N 0.114 120.320 120.200 0.009 0.000 2.086 52 E HA -0.196 4.154 4.350 -0.000 0.000 0.200 52 E C 1.725 178.337 176.600 0.020 0.000 1.012 52 E CA 1.678 58.087 56.400 0.014 0.000 0.812 52 E CB -0.505 29.204 29.700 0.015 0.000 0.743 52 E HN 0.319 nan 8.360 nan 0.000 0.453 53 V N 1.010 120.935 119.914 0.017 0.000 2.982 53 V HA -0.202 3.918 4.120 -0.000 0.000 0.265 53 V C 1.923 178.028 176.094 0.019 0.000 1.122 53 V CA 1.094 63.406 62.300 0.019 0.000 1.143 53 V CB -0.416 31.415 31.823 0.013 0.000 0.726 53 V HN 0.130 nan 8.190 nan 0.000 0.507 54 V N -0.564 119.359 119.914 0.016 0.000 2.484 54 V HA -0.048 4.072 4.120 -0.000 0.000 0.236 54 V C 2.415 178.521 176.094 0.019 0.000 1.062 54 V CA 1.467 63.775 62.300 0.014 0.000 1.081 54 V CB -0.654 31.175 31.823 0.009 0.000 0.751 54 V HN 0.380 nan 8.190 nan 0.000 0.484 55 R N 0.198 120.709 120.500 0.018 0.000 2.159 55 R HA -0.262 4.078 4.340 -0.000 0.000 0.252 55 R C 2.351 178.680 176.300 0.048 0.000 1.144 55 R CA 2.489 58.603 56.100 0.023 0.000 0.961 55 R CB -0.509 29.798 30.300 0.013 0.000 0.877 55 R HN 0.518 nan 8.270 nan 0.000 0.444 56 L N 0.447 121.700 121.223 0.051 0.000 2.027 56 L HA -0.176 4.164 4.340 -0.000 0.000 0.206 56 L C 2.835 179.734 176.870 0.049 0.000 1.074 56 L CA 1.599 56.484 54.840 0.075 0.000 0.745 56 L CB -0.403 41.695 42.059 0.065 0.000 0.898 56 L HN 0.260 nan 8.230 nan 0.000 0.433 57 R N -0.280 120.239 120.500 0.031 0.000 2.119 57 R HA -0.223 4.117 4.340 -0.000 0.000 0.246 57 R C 2.131 178.429 176.300 -0.005 0.000 1.146 57 R CA 2.034 58.143 56.100 0.015 0.000 0.962 57 R CB -0.118 30.191 30.300 0.015 0.000 0.863 57 R HN 0.472 nan 8.270 nan 0.000 0.442 58 E N 0.002 120.207 120.200 0.007 0.000 2.007 58 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 58 E C 1.773 178.356 176.600 -0.028 0.000 0.999 58 E CA 1.156 57.555 56.400 -0.002 0.000 0.811 58 E CB -0.966 28.745 29.700 0.019 0.000 0.762 58 E HN 0.431 nan 8.360 nan 0.000 0.450 59 Y N 1.644 121.877 120.300 -0.111 0.000 2.538 59 Y HA -0.181 4.369 4.550 -0.000 0.000 0.287 59 Y C 1.815 177.527 175.900 -0.313 0.000 1.157 59 Y CA 0.510 58.496 58.100 -0.190 0.000 1.338 59 Y CB -0.001 38.356 38.460 -0.171 0.000 0.970 59 Y HN -0.178 nan 8.280 nan 0.000 0.564 60 V N -0.863 118.766 119.914 -0.475 0.000 2.599 60 V HA -0.106 4.014 4.120 -0.000 0.000 0.237 60 V C 1.958 177.877 176.094 -0.291 0.000 1.081 60 V CA 1.200 63.178 62.300 -0.537 0.000 1.107 60 V CB -0.343 31.384 31.823 -0.159 0.000 0.808 60 V HN 0.111 nan 8.190 nan 0.000 0.486 61 E N 0.996 121.121 120.200 -0.125 0.000 2.171 61 E HA -0.170 4.180 4.350 -0.000 0.000 0.197 61 E C 0.480 177.029 176.600 -0.085 0.000 0.997 61 E CA 1.030 57.400 56.400 -0.049 0.000 0.810 61 E CB -0.154 29.534 29.700 -0.020 0.000 0.738 61 E HN 0.613 nan 8.360 nan 0.000 0.467 62 N N -0.357 118.250 118.700 -0.155 0.000 2.511 62 N HA 0.098 4.838 4.740 -0.000 0.000 0.249 62 N C -0.260 175.058 175.510 -0.320 0.000 0.971 62 N CA 0.003 52.962 53.050 -0.152 0.000 0.938 62 N CB 1.571 40.007 38.487 -0.087 0.000 1.131 62 N HN -0.083 nan 8.380 nan 0.000 0.505 63 T N 0.666 115.018 114.554 -0.337 0.000 5.260 63 T HA -0.046 4.304 4.350 -0.000 0.000 0.266 63 T C -1.557 172.870 174.700 -0.454 0.000 2.215 63 T CA -0.103 61.650 62.100 -0.578 0.000 3.780 63 T CB -0.510 67.552 68.868 -1.342 0.000 0.187 63 T HN 0.482 nan 8.240 nan 0.000 0.687 64 W N 1.617 122.842 121.300 -0.124 0.000 3.040 64 W HA 0.705 5.365 4.660 -0.000 0.000 0.344 64 W C -0.467 176.022 176.519 -0.050 0.000 1.201 64 W CA -0.950 56.346 57.345 -0.082 0.000 1.119 64 W CB 1.229 30.630 29.460 -0.098 0.000 1.478 64 W HN 0.051 nan 8.180 nan 0.000 0.586 65 K N 1.796 122.335 120.400 0.232 0.000 2.293 65 K HA 0.628 4.948 4.320 -0.000 0.000 0.267 65 K C -0.592 176.082 176.600 0.123 0.000 1.010 65 K CA -0.046 56.320 56.287 0.131 0.000 0.875 65 K CB 0.460 33.013 32.500 0.088 0.000 1.106 65 K HN 0.372 nan 8.250 nan 0.000 0.450 66 L N 1.736 123.042 121.223 0.138 0.000 2.171 66 L HA 0.426 4.766 4.340 -0.000 0.000 0.253 66 L C 0.796 177.800 176.870 0.223 0.000 1.054 66 L CA -1.198 53.738 54.840 0.160 0.000 0.927 66 L CB 0.530 42.686 42.059 0.162 0.000 1.513 66 L HN 0.660 nan 8.230 nan 0.000 0.471 67 E N 0.532 120.920 120.200 0.313 0.000 3.728 67 E HA -0.334 4.016 4.350 -0.000 0.000 0.340 67 E C 1.220 177.866 176.600 0.078 0.000 1.587 67 E CA 1.422 57.950 56.400 0.214 0.000 2.145 67 E CB -1.049 28.711 29.700 0.100 0.000 1.871 67 E HN 0.959 nan 8.360 nan 0.000 0.415 68 G N 0.658 109.442 108.800 -0.027 0.000 2.853 68 G HA2 -0.437 3.523 3.960 -0.000 0.000 0.234 68 G HA3 -0.437 3.523 3.960 -0.000 0.000 0.234 68 G C 1.312 176.211 174.900 -0.002 0.000 1.198 68 G CA 1.847 46.919 45.100 -0.046 0.000 0.767 68 G HN 0.665 nan 8.290 nan 0.000 0.657 69 E N 0.019 120.238 120.200 0.032 0.000 2.396 69 E HA -0.025 4.325 4.350 -0.000 0.000 0.200 69 E C 2.371 179.013 176.600 0.070 0.000 1.023 69 E CA 0.404 56.828 56.400 0.041 0.000 0.857 69 E CB -0.163 29.561 29.700 0.040 0.000 0.775 69 E HN 0.551 nan 8.360 nan 0.000 0.525 70 L N 0.078 121.377 121.223 0.127 0.000 2.049 70 L HA -0.090 4.250 4.340 -0.000 0.000 0.203 70 L C 2.370 179.353 176.870 0.187 0.000 1.074 70 L CA 0.992 55.938 54.840 0.177 0.000 0.749 70 L CB -0.101 42.133 42.059 0.293 0.000 0.907 70 L HN 0.083 nan 8.230 nan 0.000 0.439 71 R N -0.027 120.594 120.500 0.202 0.000 2.159 71 R HA -0.178 4.162 4.340 -0.000 0.000 0.237 71 R C 2.268 178.596 176.300 0.047 0.000 1.131 71 R CA 1.186 57.353 56.100 0.111 0.000 0.982 71 R CB -0.597 29.664 30.300 -0.064 0.000 0.868 71 R HN 0.462 nan 8.270 nan 0.000 0.453 72 A N 1.411 124.251 122.820 0.033 0.000 1.892 72 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 72 A C 2.080 179.676 177.584 0.019 0.000 1.188 72 A CA 1.744 53.790 52.037 0.016 0.000 0.631 72 A CB -0.507 18.503 19.000 0.016 0.000 0.822 72 A HN 0.477 nan 8.150 nan 0.000 0.447 73 E N -0.225 119.995 120.200 0.034 0.000 1.996 73 E HA -0.144 4.206 4.350 -0.000 0.000 0.197 73 E C 1.931 178.541 176.600 0.016 0.000 1.002 73 E CA 1.743 58.158 56.400 0.024 0.000 0.840 73 E CB -0.374 29.344 29.700 0.030 0.000 0.786 73 E HN 0.234 nan 8.360 nan 0.000 0.469 74 V N 1.911 121.841 119.914 0.027 0.000 2.238 74 V HA -0.426 3.694 4.120 -0.000 0.000 0.253 74 V C 2.556 178.641 176.094 -0.014 0.000 1.050 74 V CA 2.786 65.095 62.300 0.014 0.000 1.045 74 V CB -1.453 30.399 31.823 0.047 0.000 0.670 74 V HN 0.628 nan 8.190 nan 0.000 0.469 75 A N -0.010 122.805 122.820 -0.009 0.000 1.859 75 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 75 A C 2.389 179.945 177.584 -0.046 0.000 1.209 75 A CA 3.481 55.496 52.037 -0.036 0.000 0.639 75 A CB -1.262 17.722 19.000 -0.026 0.000 0.835 75 A HN 0.902 nan 8.150 nan 0.000 0.450 76 A N -0.419 122.385 122.820 -0.027 0.000 1.972 76 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 76 A C 2.052 179.619 177.584 -0.028 0.000 1.169 76 A CA 1.773 53.795 52.037 -0.025 0.000 0.635 76 A CB -0.758 18.235 19.000 -0.013 0.000 0.810 76 A HN 0.705 nan 8.150 nan 0.000 0.446 77 N N 0.494 119.178 118.700 -0.026 0.000 2.058 77 N HA -0.155 4.585 4.740 -0.000 0.000 0.191 77 N C 1.775 177.258 175.510 -0.044 0.000 1.037 77 N CA 1.864 54.900 53.050 -0.023 0.000 0.848 77 N CB -0.264 38.215 38.487 -0.014 0.000 1.021 77 N HN 0.527 nan 8.380 nan 0.000 0.422 78 I N 1.407 121.925 120.570 -0.087 0.000 2.151 78 I HA -0.291 3.879 4.170 -0.000 0.000 0.243 78 I C 2.619 178.661 176.117 -0.124 0.000 1.080 78 I CA 1.180 62.381 61.300 -0.166 0.000 1.339 78 I CB -0.348 37.451 38.000 -0.336 0.000 1.039 78 I HN 0.262 nan 8.210 nan 0.000 0.409 79 K N 0.953 121.296 120.400 -0.095 0.000 2.173 79 K HA -0.280 4.040 4.320 -0.000 0.000 0.207 79 K C 2.237 178.817 176.600 -0.032 0.000 1.046 79 K CA 1.490 57.741 56.287 -0.059 0.000 0.929 79 K CB -0.110 32.364 32.500 -0.042 0.000 0.720 79 K HN 0.213 nan 8.250 nan 0.000 0.453 80 R N 1.111 121.595 120.500 -0.026 0.000 2.109 80 R HA -0.154 4.186 4.340 -0.000 0.000 0.227 80 R C 2.385 178.688 176.300 0.004 0.000 1.132 80 R CA 2.156 58.252 56.100 -0.007 0.000 0.907 80 R CB -0.655 29.643 30.300 -0.003 0.000 0.825 80 R HN 0.356 nan 8.270 nan 0.000 0.432 81 L N -0.610 120.620 121.223 0.013 0.000 2.450 81 L HA -0.123 4.217 4.340 -0.000 0.000 0.225 81 L C 2.438 179.333 176.870 0.042 0.000 1.145 81 L CA 1.201 56.064 54.840 0.038 0.000 0.801 81 L CB -0.583 41.515 42.059 0.066 0.000 0.924 81 L HN 0.380 nan 8.230 nan 0.000 0.447 82 M N 0.170 119.783 119.600 0.021 0.000 2.299 82 M HA -0.072 4.408 4.480 -0.000 0.000 0.264 82 M C 1.759 178.065 176.300 0.011 0.000 1.095 82 M CA 1.278 56.589 55.300 0.019 0.000 1.165 82 M CB 0.030 32.629 32.600 -0.002 0.000 1.349 82 M HN 0.200 nan 8.290 nan 0.000 0.446 83 D N 1.496 121.899 120.400 0.005 0.000 2.092 83 D HA -0.095 4.545 4.640 -0.000 0.000 0.193 83 D C 1.010 177.316 176.300 0.010 0.000 0.994 83 D CA 1.425 55.427 54.000 0.004 0.000 0.828 83 D CB -0.658 40.143 40.800 0.002 0.000 0.963 83 D HN 0.496 nan 8.370 nan 0.000 0.450 84 I N -1.682 118.897 120.570 0.014 0.000 3.004 84 I HA 0.272 4.442 4.170 -0.000 0.000 0.287 84 I C 1.831 177.962 176.117 0.024 0.000 1.144 84 I CA -0.446 60.865 61.300 0.019 0.000 1.353 84 I CB 0.678 38.691 38.000 0.022 0.000 1.417 84 I HN -0.089 nan 8.210 nan 0.000 0.602 85 G N 2.435 111.250 108.800 0.026 0.000 2.777 85 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.217 85 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.217 85 G C 0.688 175.614 174.900 0.042 0.000 1.295 85 G CA 1.026 46.145 45.100 0.031 0.000 0.800 85 G HN 1.129 nan 8.290 nan 0.000 0.637 86 C N -1.998 117.337 119.300 0.058 0.000 0.176 86 C HA -0.235 4.225 4.460 -0.000 0.000 0.031 86 C C 1.392 176.446 174.990 0.106 0.000 0.180 86 C CA 0.011 59.080 59.018 0.085 0.000 0.531 86 C CB -1.594 26.189 27.740 0.072 0.000 3.211 86 C HN 0.674 nan 8.230 nan 0.000 1.117 87 Y N 4.225 124.532 120.300 0.012 0.000 2.130 87 Y HA 0.008 4.558 4.550 -0.000 0.000 0.287 87 Y C 2.418 178.318 175.900 0.001 0.000 1.124 87 Y CA 2.261 60.363 58.100 0.003 0.000 1.118 87 Y CB -0.517 37.940 38.460 -0.005 0.000 0.994 87 Y HN 0.831 nan 8.280 nan 0.000 0.497 88 R N 0.190 120.786 120.500 0.160 0.000 2.226 88 R HA -0.162 4.178 4.340 -0.000 0.000 0.246 88 R C 2.151 178.464 176.300 0.022 0.000 1.161 88 R CA 1.538 57.669 56.100 0.051 0.000 0.997 88 R CB -0.790 29.584 30.300 0.124 0.000 0.870 88 R HN 0.582 nan 8.270 nan 0.000 0.465 89 G N 0.188 109.015 108.800 0.045 0.000 2.396 89 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.214 89 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.214 89 G C 1.352 176.263 174.900 0.018 0.000 1.166 89 G CA 0.373 45.522 45.100 0.081 0.000 0.793 89 G HN 0.243 nan 8.290 nan 0.000 0.533 90 L N 0.009 121.173 121.223 -0.098 0.000 2.179 90 L HA 0.065 4.405 4.340 -0.000 0.000 0.208 90 L C 2.899 179.656 176.870 -0.188 0.000 1.096 90 L CA 0.287 55.049 54.840 -0.130 0.000 0.779 90 L CB -0.343 41.620 42.059 -0.160 0.000 0.922 90 L HN 0.027 nan 8.230 nan 0.000 0.443 91 R N -0.352 119.945 120.500 -0.340 0.000 2.249 91 R HA -0.136 4.204 4.340 -0.000 0.000 0.230 91 R C 1.928 178.065 176.300 -0.272 0.000 1.121 91 R CA 0.971 56.860 56.100 -0.352 0.000 0.997 91 R CB -0.802 29.236 30.300 -0.437 0.000 0.867 91 R HN 0.519 nan 8.270 nan 0.000 0.465 92 H N -0.206 118.804 119.070 -0.100 0.000 2.465 92 H HA 0.163 4.719 4.556 -0.000 0.000 0.289 92 H C 1.981 177.277 175.328 -0.054 0.000 1.022 92 H CA 0.621 56.633 56.048 -0.060 0.000 1.340 92 H CB 0.355 30.091 29.762 -0.044 0.000 1.437 92 H HN 0.138 nan 8.280 nan 0.000 0.539 93 R N 0.499 121.029 120.500 0.050 0.000 2.064 93 R HA -0.023 4.317 4.340 -0.000 0.000 0.228 93 R C 2.300 178.593 176.300 -0.013 0.000 1.144 93 R CA 0.571 56.678 56.100 0.013 0.000 0.932 93 R CB 0.049 30.345 30.300 -0.007 0.000 0.833 93 R HN 0.049 nan 8.270 nan 0.000 0.429 94 R N -0.064 120.409 120.500 -0.045 0.000 2.211 94 R HA -0.080 4.260 4.340 -0.000 0.000 0.240 94 R C 1.289 177.564 176.300 -0.041 0.000 1.144 94 R CA 1.156 57.226 56.100 -0.050 0.000 0.992 94 R CB -0.826 29.427 30.300 -0.078 0.000 0.869 94 R HN 0.679 nan 8.270 nan 0.000 0.462 95 G N 0.454 109.230 108.800 -0.040 0.000 2.153 95 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.252 95 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.252 95 G C 0.114 174.986 174.900 -0.046 0.000 0.994 95 G CA 0.430 45.514 45.100 -0.027 0.000 0.698 95 G HN 0.251 nan 8.290 nan 0.000 0.521 96 L N 0.894 122.072 121.223 -0.076 0.000 2.400 96 L HA 0.541 4.881 4.340 -0.000 0.000 0.264 96 L C -1.309 175.505 176.870 -0.093 0.000 1.061 96 L CA -2.607 52.192 54.840 -0.068 0.000 0.799 96 L CB 0.701 42.721 42.059 -0.065 0.000 1.240 96 L HN -0.103 nan 8.230 nan 0.000 0.461 97 P HA -0.055 nan 4.420 nan 0.000 0.267 97 P C -0.269 176.975 177.300 -0.093 0.000 1.201 97 P CA 0.083 63.143 63.100 -0.066 0.000 0.775 97 P CB 0.761 32.444 31.700 -0.028 0.000 0.854 98 V N 2.099 121.947 119.914 -0.110 0.000 2.854 98 V HA 0.301 4.421 4.120 -0.000 0.000 0.366 98 V C 0.989 177.075 176.094 -0.012 0.000 1.322 98 V CA 0.109 62.342 62.300 -0.113 0.000 1.243 98 V CB -0.797 30.844 31.823 -0.303 0.000 1.337 98 V HN 0.549 nan 8.190 nan 0.000 0.585 99 R N 1.054 121.562 120.500 0.013 0.000 2.583 99 R HA 0.396 4.736 4.340 -0.000 0.000 0.329 99 R C 0.754 177.069 176.300 0.025 0.000 1.166 99 R CA 0.004 56.118 56.100 0.023 0.000 1.264 99 R CB 1.417 31.722 30.300 0.009 0.000 1.324 99 R HN 0.505 nan 8.270 nan 0.000 0.684 100 G N 2.150 110.978 108.800 0.047 0.000 2.331 100 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.254 100 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.254 100 G C -0.308 174.602 174.900 0.017 0.000 0.879 100 G CA 0.399 45.517 45.100 0.030 0.000 1.287 100 G HN 0.396 nan 8.290 nan 0.000 0.383 101 Q N -0.544 119.269 119.800 0.022 0.000 3.093 101 Q HA 0.688 5.028 4.340 -0.000 0.000 0.330 101 Q C 0.391 176.398 176.000 0.012 0.000 0.947 101 Q CA -1.061 54.749 55.803 0.011 0.000 0.801 101 Q CB 1.087 29.829 28.738 0.006 0.000 1.470 101 Q HN 0.676 nan 8.270 nan 0.000 0.498 102 R N -0.010 120.494 120.500 0.007 0.000 2.247 102 R HA 0.319 4.659 4.340 -0.000 0.000 0.329 102 R C -0.129 176.174 176.300 0.005 0.000 1.014 102 R CA -0.149 55.955 56.100 0.007 0.000 0.907 102 R CB 0.398 30.700 30.300 0.003 0.000 1.146 102 R HN 0.691 nan 8.270 nan 0.000 0.499 103 T N -0.542 114.017 114.554 0.008 0.000 3.215 103 T HA -0.024 4.326 4.350 -0.000 0.000 0.254 103 T C 1.392 176.093 174.700 0.002 0.000 1.149 103 T CA 0.143 62.244 62.100 0.003 0.000 1.042 103 T CB -0.066 68.804 68.868 0.003 0.000 0.966 103 T HN 0.651 nan 8.240 nan 0.000 0.534 104 R N 0.506 121.008 120.500 0.003 0.000 2.127 104 R HA 0.090 4.430 4.340 -0.000 0.000 0.217 104 R C 0.495 176.795 176.300 0.000 0.000 1.074 104 R CA 0.959 57.060 56.100 0.002 0.000 0.991 104 R CB 0.187 30.488 30.300 0.002 0.000 0.895 104 R HN 0.423 nan 8.270 nan 0.000 0.450 105 T N -0.177 114.377 114.554 -0.000 0.000 2.511 105 T HA 0.169 4.519 4.350 -0.000 0.000 0.209 105 T C -0.936 173.763 174.700 -0.002 0.000 0.805 105 T CA -0.794 61.306 62.100 -0.001 0.000 1.241 105 T CB -0.018 68.849 68.868 -0.001 0.000 1.785 105 T HN 0.162 nan 8.240 nan 0.000 0.492 106 N N 1.798 120.497 118.700 -0.002 0.000 1.923 106 N HA 0.102 4.842 4.740 -0.000 0.000 0.305 106 N C -0.009 175.499 175.510 -0.003 0.000 1.339 106 N CA 0.592 53.640 53.050 -0.003 0.000 0.825 106 N CB 0.094 38.579 38.487 -0.003 0.000 1.095 106 N HN 0.789 nan 8.380 nan 0.000 0.498 107 A N 2.103 124.921 122.820 -0.004 0.000 2.431 107 A HA 0.105 4.425 4.320 -0.000 0.000 0.221 107 A C 1.412 178.993 177.584 -0.006 0.000 1.291 107 A CA -0.428 51.606 52.037 -0.006 0.000 1.135 107 A CB 0.333 19.329 19.000 -0.007 0.000 1.095 107 A HN 0.330 nan 8.150 nan 0.000 0.461 108 R N 0.505 121.003 120.500 -0.005 0.000 2.096 108 R HA -0.111 4.229 4.340 -0.000 0.000 0.240 108 R C 1.856 178.154 176.300 -0.003 0.000 1.139 108 R CA 2.279 58.377 56.100 -0.004 0.000 0.952 108 R CB -1.681 28.617 30.300 -0.003 0.000 0.854 108 R HN 0.476 nan 8.270 nan 0.000 0.436 109 T N 0.797 115.349 114.554 -0.003 0.000 2.665 109 T HA -0.186 4.164 4.350 -0.000 0.000 0.268 109 T C 1.967 176.666 174.700 -0.001 0.000 1.035 109 T CA 1.986 64.085 62.100 -0.002 0.000 1.151 109 T CB -0.154 68.713 68.868 -0.002 0.000 0.862 109 T HN 0.119 nan 8.240 nan 0.000 0.438 110 R N 0.806 121.303 120.500 -0.005 0.000 2.100 110 R HA 0.158 4.498 4.340 -0.000 0.000 0.220 110 R C 2.169 178.465 176.300 -0.007 0.000 1.091 110 R CA 1.093 57.190 56.100 -0.007 0.000 0.986 110 R CB 0.032 30.321 30.300 -0.018 0.000 0.888 110 R HN 0.297 nan 8.270 nan 0.000 0.444 111 K N -0.777 119.618 120.400 -0.007 0.000 2.365 111 K HA 0.206 4.526 4.320 -0.000 0.000 0.197 111 K C 0.878 177.476 176.600 -0.004 0.000 1.042 111 K CA 0.511 56.794 56.287 -0.007 0.000 0.987 111 K CB 0.380 32.876 32.500 -0.008 0.000 0.779 111 K HN 0.330 nan 8.250 nan 0.000 0.484 112 G N 1.727 110.526 108.800 -0.003 0.000 2.509 112 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.259 112 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.259 112 G C -2.380 172.518 174.900 -0.002 0.000 1.169 112 G CA -0.680 44.419 45.100 -0.002 0.000 0.953 112 G HN 0.101 nan 8.290 nan 0.000 0.563 113 P HA 0.334 nan 4.420 nan 0.000 0.270 113 P C -0.129 177.169 177.300 -0.002 0.000 1.227 113 P CA -0.010 63.089 63.100 -0.002 0.000 0.788 113 P CB 0.257 31.956 31.700 -0.002 0.000 0.926 114 R N 1.613 122.111 120.500 -0.002 0.000 2.198 114 R HA 0.213 4.553 4.340 -0.000 0.000 0.339 114 R C -0.357 175.942 176.300 -0.002 0.000 1.020 114 R CA -0.620 55.479 56.100 -0.002 0.000 0.864 114 R CB 0.485 30.784 30.300 -0.002 0.000 1.105 114 R HN 0.260 nan 8.270 nan 0.000 0.463 115 K N 2.186 122.584 120.400 -0.002 0.000 2.307 115 K HA 0.100 4.420 4.320 -0.000 0.000 0.240 115 K C -0.050 176.548 176.600 -0.002 0.000 1.214 115 K CA 0.046 56.331 56.287 -0.002 0.000 1.149 115 K CB 0.288 32.787 32.500 -0.003 0.000 1.668 115 K HN 0.394 nan 8.250 nan 0.000 0.314 116 T N -0.299 114.254 114.554 -0.002 0.000 2.856 116 T HA 0.054 4.404 4.350 -0.000 0.000 0.329 116 T C 1.133 175.832 174.700 -0.001 0.000 1.094 116 T CA -0.144 61.955 62.100 -0.002 0.000 1.112 116 T CB 0.669 69.536 68.868 -0.001 0.000 1.009 116 T HN 0.128 nan 8.240 nan 0.000 0.550 117 V N -0.072 119.841 119.914 -0.001 0.000 5.482 117 V HA 0.790 4.910 4.120 -0.000 0.000 0.110 117 V C -0.218 175.876 176.094 -0.001 0.000 0.967 117 V CA 0.058 62.357 62.300 -0.001 0.000 1.266 117 V CB 0.116 31.938 31.823 -0.001 0.000 2.022 117 V HN 1.095 nan 8.190 nan 0.000 0.536 118 A N -0.824 121.995 122.820 -0.001 0.000 2.594 118 A HA 0.788 5.108 4.320 -0.000 0.000 0.296 118 A C -0.465 177.119 177.584 -0.001 0.000 1.056 118 A CA 0.237 52.274 52.037 -0.001 0.000 0.693 118 A CB 1.064 20.063 19.000 -0.001 0.000 1.278 118 A HN 1.026 nan 8.150 nan 0.000 0.408 119 G N -0.019 108.780 108.800 -0.001 0.000 2.971 119 G HA2 0.592 4.552 3.960 -0.000 0.000 0.235 119 G HA3 0.592 4.552 3.960 -0.000 0.000 0.235 119 G C -0.684 174.215 174.900 -0.000 0.000 1.351 119 G CA -0.648 44.452 45.100 -0.000 0.000 1.039 119 G HN 0.715 nan 8.290 nan 0.000 0.563 120 K N -0.289 120.111 120.400 -0.000 0.000 2.234 120 K HA 0.458 4.778 4.320 -0.000 0.000 0.277 120 K C -0.276 176.324 176.600 -0.000 0.000 1.038 120 K CA -0.388 55.899 56.287 -0.000 0.000 0.888 120 K CB 1.154 33.654 32.500 -0.000 0.000 1.091 120 K HN 0.130 nan 8.250 nan 0.000 0.467 121 K N 3.156 123.556 120.400 -0.000 0.000 2.994 121 K HA 0.154 4.474 4.320 -0.000 0.000 0.231 121 K C 0.015 176.615 176.600 -0.000 0.000 1.174 121 K CA -0.100 56.187 56.287 -0.000 0.000 1.221 121 K CB 0.673 33.173 32.500 -0.000 0.000 1.166 121 K HN 0.377 nan 8.250 nan 0.000 0.453 122 K N 0.055 120.454 120.400 -0.000 0.000 2.642 122 K HA 0.382 4.702 4.320 -0.000 0.000 0.214 122 K C -0.427 176.173 176.600 -0.000 0.000 1.451 122 K CA 0.228 56.514 56.287 -0.000 0.000 0.917 122 K CB 0.373 32.873 32.500 -0.000 0.000 1.779 122 K HN -0.002 nan 8.250 nan 0.000 0.447 123 A N 3.063 125.883 122.820 -0.000 0.000 2.391 123 A HA 0.452 4.772 4.320 -0.000 0.000 0.316 123 A C -2.377 175.207 177.584 -0.000 0.000 1.381 123 A CA -1.326 50.710 52.037 -0.000 0.000 0.998 123 A CB -0.405 18.595 19.000 -0.000 0.000 1.147 123 A HN 0.184 nan 8.150 nan 0.000 0.545 124 P HA -0.053 nan 4.420 nan 0.000 0.255 124 P C 0.232 177.532 177.300 -0.000 0.000 1.151 124 P CA 0.394 63.494 63.100 -0.000 0.000 0.767 124 P CB 0.373 32.073 31.700 -0.000 0.000 0.736 125 R N 2.406 122.906 120.500 -0.000 0.000 3.457 125 R HA 0.071 4.411 4.340 -0.000 0.000 0.218 125 R C 0.249 176.548 176.300 -0.001 0.000 1.833 125 R CA 0.460 56.559 56.100 -0.000 0.000 1.554 125 R CB -0.933 29.367 30.300 -0.000 0.000 1.143 125 R HN 0.330 nan 8.270 nan 0.000 0.557 126 K N 0.000 120.400 120.400 -0.001 0.000 2.780 126 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 126 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 126 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543