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 1n32_1_M DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKTVAG 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 0.000 177.592 177.584 0.013 0.000 1.274 2 A CA 0.000 52.039 52.037 0.004 0.000 0.836 2 A CB 0.000 19.003 19.000 0.005 0.000 0.831 3 R N 1.213 121.721 120.500 0.013 0.000 3.252 3 R HA 0.013 4.353 4.340 -0.000 0.000 0.333 3 R C 0.386 176.704 176.300 0.030 0.000 0.722 3 R CA 0.675 56.788 56.100 0.022 0.000 1.078 3 R CB -0.275 30.036 30.300 0.018 0.000 0.898 3 R HN 0.689 nan 8.270 nan 0.000 0.379 4 I N 1.675 122.270 120.570 0.041 0.000 6.079 4 I HA 0.111 4.281 4.170 -0.000 0.000 0.229 4 I C 1.109 177.262 176.117 0.060 0.000 0.875 4 I CA -0.304 61.026 61.300 0.050 0.000 1.748 4 I CB -0.477 37.559 38.000 0.060 0.000 1.402 4 I HN 0.562 nan 8.210 nan 0.000 0.461 5 A N 0.830 123.697 122.820 0.079 0.000 2.567 5 A HA 0.171 4.491 4.320 -0.000 0.000 0.236 5 A C 0.947 178.576 177.584 0.075 0.000 1.088 5 A CA 0.360 52.451 52.037 0.089 0.000 0.776 5 A CB -0.799 18.271 19.000 0.117 0.000 1.033 5 A HN 0.784 nan 8.150 nan 0.000 0.513 6 G N 0.096 108.940 108.800 0.073 0.000 2.859 6 G HA2 0.301 4.261 3.960 -0.000 0.000 0.327 6 G HA3 0.301 4.261 3.960 -0.000 0.000 0.327 6 G C 0.693 175.623 174.900 0.050 0.000 0.283 6 G CA 1.275 46.410 45.100 0.057 0.000 1.236 6 G HN 2.544 nan 8.290 nan 0.000 0.291 7 V N -2.226 117.713 119.914 0.042 0.000 5.961 7 V HA -0.217 3.902 4.120 -0.000 0.000 0.311 7 V C 0.386 176.505 176.094 0.041 0.000 0.552 7 V CA 1.310 63.630 62.300 0.035 0.000 0.641 7 V CB -2.173 29.665 31.823 0.025 0.000 0.286 7 V HN 0.666 nan 8.190 nan 0.000 0.939 8 E N 1.815 122.045 120.200 0.051 0.000 2.869 8 E HA 0.816 5.166 4.350 -0.000 0.000 0.258 8 E C 0.881 177.505 176.600 0.040 0.000 1.354 8 E CA -0.063 56.373 56.400 0.061 0.000 1.065 8 E CB 1.082 30.829 29.700 0.079 0.000 1.215 8 E HN 1.176 nan 8.360 nan 0.000 0.659 9 I N -2.381 118.208 120.570 0.033 0.000 2.618 9 I HA 0.174 4.344 4.170 -0.000 0.000 0.316 9 I C -2.572 173.515 176.117 -0.051 0.000 1.589 9 I CA -1.220 60.079 61.300 -0.003 0.000 0.774 9 I CB 0.796 38.793 38.000 -0.004 0.000 1.948 9 I HN 0.116 nan 8.210 nan 0.000 0.572 10 P HA 0.545 nan 4.420 nan 0.000 0.278 10 P C -0.725 176.499 177.300 -0.126 0.000 1.238 10 P CA -0.016 62.991 63.100 -0.154 0.000 0.794 10 P CB 2.077 33.726 31.700 -0.085 0.000 0.955 11 R N 1.389 121.789 120.500 -0.168 0.000 2.728 11 R HA 0.197 4.537 4.340 -0.000 0.000 0.274 11 R C 0.079 176.318 176.300 -0.103 0.000 1.032 11 R CA -0.502 55.536 56.100 -0.104 0.000 0.866 11 R CB 0.489 30.744 30.300 -0.075 0.000 1.263 11 R HN 0.429 nan 8.270 nan 0.000 0.475 12 N N -0.004 118.657 118.700 -0.064 0.000 2.946 12 N HA -0.184 4.556 4.740 -0.000 0.000 0.228 12 N C -1.231 174.252 175.510 -0.046 0.000 0.873 12 N CA 2.094 55.114 53.050 -0.050 0.000 1.029 12 N CB -0.370 38.086 38.487 -0.051 0.000 1.047 12 N HN 0.575 nan 8.380 nan 0.000 0.612 13 K N 0.667 121.030 120.400 -0.062 0.000 2.295 13 K HA 0.425 4.745 4.320 -0.000 0.000 0.239 13 K C 0.063 176.649 176.600 -0.023 0.000 0.991 13 K CA -0.758 55.505 56.287 -0.040 0.000 0.845 13 K CB 1.468 33.934 32.500 -0.055 0.000 1.197 13 K HN 0.051 nan 8.250 nan 0.000 0.441 14 R N 0.465 120.964 120.500 -0.002 0.000 2.678 14 R HA -0.080 4.260 4.340 -0.000 0.000 0.264 14 R C 1.346 177.653 176.300 0.012 0.000 0.995 14 R CA -0.242 55.862 56.100 0.008 0.000 1.098 14 R CB -0.030 30.280 30.300 0.017 0.000 0.949 14 R HN 0.385 nan 8.270 nan 0.000 0.422 15 V N 1.876 121.798 119.914 0.013 0.000 2.287 15 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 15 V C 1.808 177.924 176.094 0.036 0.000 1.053 15 V CA 2.232 64.543 62.300 0.020 0.000 1.027 15 V CB -0.767 31.068 31.823 0.020 0.000 0.646 15 V HN 0.862 nan 8.190 nan 0.000 0.447 16 D N 1.225 121.646 120.400 0.035 0.000 2.088 16 D HA -0.185 4.455 4.640 -0.000 0.000 0.191 16 D C 2.062 178.398 176.300 0.061 0.000 0.992 16 D CA 1.722 55.746 54.000 0.040 0.000 0.831 16 D CB -1.260 39.556 40.800 0.028 0.000 0.973 16 D HN 0.277 nan 8.370 nan 0.000 0.447 17 V N 1.256 121.210 119.914 0.067 0.000 2.317 17 V HA -0.295 3.825 4.120 -0.000 0.000 0.251 17 V C 2.751 178.970 176.094 0.208 0.000 1.065 17 V CA 2.344 64.713 62.300 0.115 0.000 1.049 17 V CB -1.083 30.801 31.823 0.102 0.000 0.651 17 V HN 0.460 nan 8.190 nan 0.000 0.450 18 A N -0.643 122.252 122.820 0.124 0.000 1.877 18 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 18 A C 2.182 179.876 177.584 0.183 0.000 1.186 18 A CA 1.823 53.911 52.037 0.085 0.000 0.620 18 A CB -0.615 18.368 19.000 -0.028 0.000 0.822 18 A HN 0.494 nan 8.150 nan 0.000 0.443 19 L N -0.314 120.981 121.223 0.121 0.000 2.197 19 L HA -0.234 4.106 4.340 -0.000 0.000 0.215 19 L C 2.728 179.680 176.870 0.137 0.000 1.095 19 L CA 1.685 56.593 54.840 0.112 0.000 0.764 19 L CB -0.813 41.292 42.059 0.076 0.000 0.897 19 L HN 0.393 nan 8.230 nan 0.000 0.436 20 T N -1.285 113.362 114.554 0.156 0.000 2.665 20 T HA -0.258 4.092 4.350 -0.000 0.000 0.268 20 T C 1.456 176.190 174.700 0.057 0.000 1.035 20 T CA 1.565 63.706 62.100 0.069 0.000 1.151 20 T CB -0.428 68.448 68.868 0.014 0.000 0.862 20 T HN 0.269 nan 8.240 nan 0.000 0.438 21 Y N 1.019 121.329 120.300 0.017 0.000 2.738 21 Y HA 0.069 4.619 4.550 -0.000 0.000 0.293 21 Y C 1.015 176.947 175.900 0.052 0.000 1.156 21 Y CA -0.295 57.824 58.100 0.032 0.000 1.410 21 Y CB -1.190 37.285 38.460 0.025 0.000 0.966 21 Y HN 0.294 nan 8.280 nan 0.000 0.568 22 I N -0.832 119.839 120.570 0.169 0.000 2.519 22 I HA -0.059 4.111 4.170 -0.000 0.000 0.287 22 I C 1.323 177.525 176.117 0.142 0.000 1.047 22 I CA -0.634 60.753 61.300 0.145 0.000 1.381 22 I CB 0.536 38.607 38.000 0.119 0.000 1.417 22 I HN -0.017 nan 8.210 nan 0.000 0.540 23 Y N 5.012 125.321 120.300 0.015 0.000 2.229 23 Y HA -0.196 4.354 4.550 -0.000 0.000 0.203 23 Y C 2.170 178.048 175.900 -0.037 0.000 0.940 23 Y CA 1.542 59.635 58.100 -0.012 0.000 0.928 23 Y CB -0.999 37.460 38.460 -0.001 0.000 0.947 23 Y HN 0.635 nan 8.280 nan 0.000 0.549 24 G N 0.995 109.582 108.800 -0.356 0.000 2.818 24 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.203 24 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.203 24 G C 0.222 174.928 174.900 -0.324 0.000 1.172 24 G CA 0.660 45.500 45.100 -0.433 0.000 0.828 24 G HN 0.271 nan 8.290 nan 0.000 0.526 25 I N -0.893 119.543 120.570 -0.224 0.000 2.693 25 I HA 0.726 4.896 4.170 -0.000 0.000 0.303 25 I C 0.446 176.449 176.117 -0.189 0.000 1.025 25 I CA -0.830 60.333 61.300 -0.228 0.000 1.086 25 I CB 2.444 40.389 38.000 -0.092 0.000 1.268 25 I HN 0.072 nan 8.210 nan 0.000 0.440 26 G N 2.201 110.880 108.800 -0.201 0.000 2.579 26 G HA2 0.218 4.178 3.960 -0.000 0.000 0.292 26 G HA3 0.218 4.178 3.960 -0.000 0.000 0.292 26 G C -0.074 174.749 174.900 -0.128 0.000 1.484 26 G CA -0.467 44.545 45.100 -0.146 0.000 0.813 26 G HN 0.432 nan 8.290 nan 0.000 0.515 27 K N -0.163 120.187 120.400 -0.083 0.000 2.528 27 K HA -0.395 3.925 4.320 -0.000 0.000 0.204 27 K C 2.615 179.176 176.600 -0.064 0.000 0.852 27 K CA 2.999 59.251 56.287 -0.058 0.000 0.955 27 K CB -1.165 31.303 32.500 -0.053 0.000 1.245 27 K HN 0.983 nan 8.250 nan 0.000 0.546 28 A N 0.588 123.353 122.820 -0.092 0.000 1.827 28 A HA -0.175 4.145 4.320 -0.000 0.000 0.215 28 A C 2.135 179.659 177.584 -0.100 0.000 1.212 28 A CA 2.228 54.211 52.037 -0.090 0.000 0.624 28 A CB -0.678 18.253 19.000 -0.114 0.000 0.853 28 A HN 0.502 nan 8.150 nan 0.000 0.450 29 R N -0.315 120.053 120.500 -0.219 0.000 2.316 29 R HA -0.140 4.200 4.340 -0.000 0.000 0.232 29 R C 2.186 178.456 176.300 -0.050 0.000 1.137 29 R CA 0.791 56.711 56.100 -0.300 0.000 1.012 29 R CB -0.503 29.210 30.300 -0.977 0.000 0.859 29 R HN 0.585 nan 8.270 nan 0.000 0.474 30 A N 1.676 124.466 122.820 -0.050 0.000 1.841 30 A HA -0.188 4.132 4.320 -0.000 0.000 0.214 30 A C 1.861 179.462 177.584 0.028 0.000 1.195 30 A CA 1.283 53.324 52.037 0.007 0.000 0.611 30 A CB -0.234 18.765 19.000 -0.003 0.000 0.835 30 A HN 0.196 nan 8.150 nan 0.000 0.443 31 K N -0.430 119.981 120.400 0.019 0.000 2.044 31 K HA -0.232 4.088 4.320 -0.000 0.000 0.210 31 K C 2.105 178.734 176.600 0.048 0.000 1.049 31 K CA 1.678 57.983 56.287 0.030 0.000 0.927 31 K CB -0.277 32.237 32.500 0.024 0.000 0.713 31 K HN 0.667 nan 8.250 nan 0.000 0.443 32 E N 0.611 120.855 120.200 0.073 0.000 2.086 32 E HA -0.276 4.074 4.350 -0.000 0.000 0.200 32 E C 1.988 178.594 176.600 0.010 0.000 1.012 32 E CA 1.518 57.982 56.400 0.108 0.000 0.812 32 E CB -0.078 29.761 29.700 0.232 0.000 0.743 32 E HN 0.384 nan 8.360 nan 0.000 0.453 33 A N 0.607 123.385 122.820 -0.071 0.000 1.873 33 A HA -0.114 4.206 4.320 -0.000 0.000 0.215 33 A C 2.184 179.743 177.584 -0.043 0.000 1.186 33 A CA 1.118 52.988 52.037 -0.279 0.000 0.616 33 A CB -0.601 18.280 19.000 -0.199 0.000 0.823 33 A HN 0.297 nan 8.150 nan 0.000 0.442 34 L N -0.898 120.329 121.223 0.007 0.000 2.275 34 L HA -0.130 4.210 4.340 -0.000 0.000 0.215 34 L C 2.499 179.396 176.870 0.046 0.000 1.119 34 L CA 1.303 56.161 54.840 0.031 0.000 0.790 34 L CB -0.439 41.637 42.059 0.028 0.000 0.919 34 L HN 0.568 nan 8.230 nan 0.000 0.443 35 E N 0.536 120.769 120.200 0.055 0.000 2.014 35 E HA -0.158 4.192 4.350 -0.000 0.000 0.190 35 E C 2.166 178.819 176.600 0.088 0.000 0.980 35 E CA 0.760 57.199 56.400 0.065 0.000 0.807 35 E CB 0.218 29.959 29.700 0.069 0.000 0.770 35 E HN 0.285 nan 8.360 nan 0.000 0.451 36 K N -0.215 120.271 120.400 0.144 0.000 2.057 36 K HA -0.079 4.240 4.320 -0.000 0.000 0.207 36 K C 1.840 178.528 176.600 0.147 0.000 1.049 36 K CA 1.551 57.947 56.287 0.181 0.000 0.931 36 K CB -0.134 32.597 32.500 0.385 0.000 0.714 36 K HN 0.096 nan 8.250 nan 0.000 0.440 37 T N 0.563 115.223 114.554 0.176 0.000 3.284 37 T HA 0.057 4.407 4.350 -0.000 0.000 0.252 37 T C 0.639 175.380 174.700 0.068 0.000 1.144 37 T CA 0.549 62.723 62.100 0.122 0.000 1.021 37 T CB -0.155 68.793 68.868 0.135 0.000 0.984 37 T HN 0.504 nan 8.240 nan 0.000 0.545 38 G N 2.236 111.073 108.800 0.060 0.000 2.396 38 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.288 38 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.288 38 G C -0.069 174.851 174.900 0.033 0.000 0.926 38 G CA 0.174 45.298 45.100 0.041 0.000 1.211 38 G HN 0.622 nan 8.290 nan 0.000 0.496 39 I N -0.584 120.006 120.570 0.034 0.000 2.530 39 I HA 0.226 4.396 4.170 -0.000 0.000 0.297 39 I C 0.604 176.735 176.117 0.024 0.000 1.011 39 I CA -0.975 60.341 61.300 0.027 0.000 1.107 39 I CB 1.896 39.913 38.000 0.027 0.000 1.285 39 I HN 0.274 nan 8.210 nan 0.000 0.436 40 N N 6.066 124.777 118.700 0.019 0.000 2.468 40 N HA 0.086 4.826 4.740 -0.000 0.000 0.265 40 N C -1.878 173.642 175.510 0.018 0.000 1.199 40 N CA -1.148 51.913 53.050 0.017 0.000 0.928 40 N CB 1.240 39.735 38.487 0.013 0.000 1.059 40 N HN 0.296 nan 8.380 nan 0.000 0.467 41 P HA -0.084 nan 4.420 nan 0.000 0.220 41 P C 0.362 177.672 177.300 0.017 0.000 1.148 41 P CA 0.861 63.973 63.100 0.019 0.000 0.803 41 P CB 0.211 31.923 31.700 0.019 0.000 0.782 42 A N -0.878 121.950 122.820 0.014 0.000 2.238 42 A HA 0.045 4.365 4.320 -0.000 0.000 0.208 42 A C 1.004 178.593 177.584 0.009 0.000 1.177 42 A CA 0.565 52.609 52.037 0.012 0.000 0.804 42 A CB -1.473 17.533 19.000 0.010 0.000 0.823 42 A HN 0.272 nan 8.150 nan 0.000 0.482 43 T N -1.537 113.022 114.554 0.009 0.000 2.918 43 T HA 0.453 4.803 4.350 -0.000 0.000 0.302 43 T C 0.094 174.795 174.700 0.003 0.000 1.045 43 T CA -0.575 61.529 62.100 0.006 0.000 1.114 43 T CB 0.800 69.672 68.868 0.007 0.000 0.965 43 T HN 0.201 nan 8.240 nan 0.000 0.540 44 R N 1.866 122.365 120.500 -0.001 0.000 2.491 44 R HA 0.306 4.646 4.340 -0.000 0.000 0.283 44 R C 1.379 177.674 176.300 -0.009 0.000 1.072 44 R CA -0.384 55.711 56.100 -0.008 0.000 1.048 44 R CB 0.070 30.364 30.300 -0.010 0.000 0.983 44 R HN 0.609 nan 8.270 nan 0.000 0.450 45 V N 4.568 124.473 119.914 -0.016 0.000 2.546 45 V HA -0.340 3.780 4.120 -0.000 0.000 0.254 45 V C 1.890 177.976 176.094 -0.013 0.000 1.076 45 V CA 2.349 64.640 62.300 -0.014 0.000 1.087 45 V CB -0.725 31.082 31.823 -0.027 0.000 0.674 45 V HN 0.789 nan 8.190 nan 0.000 0.470 46 K N -0.266 120.124 120.400 -0.017 0.000 2.288 46 K HA -0.091 4.229 4.320 -0.000 0.000 0.201 46 K C 0.928 177.523 176.600 -0.008 0.000 1.048 46 K CA 1.452 57.731 56.287 -0.014 0.000 0.956 46 K CB -0.136 32.354 32.500 -0.017 0.000 0.746 46 K HN 0.356 nan 8.250 nan 0.000 0.461 47 D N 1.142 121.538 120.400 -0.006 0.000 2.340 47 D HA 0.147 4.787 4.640 -0.000 0.000 0.217 47 D C 0.459 176.759 176.300 0.000 0.000 1.081 47 D CA 0.025 54.023 54.000 -0.002 0.000 0.842 47 D CB 0.246 41.045 40.800 -0.002 0.000 0.934 47 D HN 0.176 nan 8.370 nan 0.000 0.511 48 L N 0.403 121.626 121.223 0.000 0.000 2.476 48 L HA 0.150 4.490 4.340 -0.000 0.000 0.255 48 L C 0.798 177.671 176.870 0.004 0.000 1.218 48 L CA 0.319 55.161 54.840 0.004 0.000 0.819 48 L CB 0.623 42.686 42.059 0.006 0.000 1.119 48 L HN -0.198 nan 8.230 nan 0.000 0.485 49 T N -0.280 114.278 114.554 0.007 0.000 2.859 49 T HA 0.081 4.431 4.350 -0.000 0.000 0.281 49 T C 0.718 175.423 174.700 0.007 0.000 1.005 49 T CA -0.437 61.666 62.100 0.006 0.000 1.025 49 T CB 1.812 70.684 68.868 0.007 0.000 0.977 49 T HN 0.570 nan 8.240 nan 0.000 0.458 50 E N 2.885 123.088 120.200 0.006 0.000 2.130 50 E HA -0.173 4.177 4.350 -0.000 0.000 0.196 50 E C 2.128 178.732 176.600 0.007 0.000 0.998 50 E CA 1.905 58.308 56.400 0.006 0.000 0.806 50 E CB -0.341 29.362 29.700 0.004 0.000 0.738 50 E HN 0.734 nan 8.360 nan 0.000 0.459 51 A N 0.352 123.176 122.820 0.007 0.000 1.972 51 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 51 A C 1.987 179.577 177.584 0.011 0.000 1.169 51 A CA 1.741 53.783 52.037 0.007 0.000 0.635 51 A CB -0.441 18.563 19.000 0.006 0.000 0.810 51 A HN 0.384 nan 8.150 nan 0.000 0.446 52 E N -0.524 119.683 120.200 0.013 0.000 2.060 52 E HA -0.047 4.303 4.350 -0.000 0.000 0.189 52 E C 1.989 178.602 176.600 0.021 0.000 0.974 52 E CA 0.913 57.324 56.400 0.018 0.000 0.808 52 E CB -0.259 29.451 29.700 0.017 0.000 0.768 52 E HN 0.349 nan 8.360 nan 0.000 0.453 53 V N 1.620 121.544 119.914 0.017 0.000 2.287 53 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 53 V C 2.439 178.546 176.094 0.022 0.000 1.053 53 V CA 1.464 63.776 62.300 0.019 0.000 1.027 53 V CB -0.508 31.324 31.823 0.015 0.000 0.646 53 V HN 0.114 nan 8.190 nan 0.000 0.447 54 V N -0.300 119.625 119.914 0.017 0.000 2.252 54 V HA -0.336 3.784 4.120 -0.000 0.000 0.249 54 V C 2.553 178.659 176.094 0.020 0.000 1.056 54 V CA 2.556 64.865 62.300 0.016 0.000 1.022 54 V CB -0.802 31.027 31.823 0.010 0.000 0.641 54 V HN 0.454 nan 8.190 nan 0.000 0.445 55 R N -0.623 119.890 120.500 0.022 0.000 2.097 55 R HA -0.178 4.162 4.340 -0.000 0.000 0.236 55 R C 2.435 178.765 176.300 0.051 0.000 1.135 55 R CA 2.047 58.165 56.100 0.028 0.000 0.934 55 R CB -0.535 29.782 30.300 0.028 0.000 0.846 55 R HN 0.425 nan 8.270 nan 0.000 0.431 56 L N 0.440 121.694 121.223 0.051 0.000 1.976 56 L HA -0.341 3.998 4.340 -0.000 0.000 0.223 56 L C 2.838 179.745 176.870 0.061 0.000 1.081 56 L CA 2.007 56.881 54.840 0.057 0.000 0.784 56 L CB -0.499 41.585 42.059 0.041 0.000 0.896 56 L HN 0.339 nan 8.230 nan 0.000 0.438 57 R N -0.431 120.098 120.500 0.048 0.000 2.119 57 R HA -0.236 4.104 4.340 -0.000 0.000 0.246 57 R C 2.128 178.457 176.300 0.048 0.000 1.146 57 R CA 1.961 58.090 56.100 0.048 0.000 0.962 57 R CB -0.134 30.188 30.300 0.037 0.000 0.863 57 R HN 0.434 nan 8.270 nan 0.000 0.442 58 E N -0.261 119.964 120.200 0.042 0.000 2.038 58 E HA -0.242 4.108 4.350 -0.000 0.000 0.195 58 E C 1.748 178.371 176.600 0.039 0.000 1.000 58 E CA 1.260 57.674 56.400 0.024 0.000 0.803 58 E CB -0.675 29.027 29.700 0.004 0.000 0.750 58 E HN 0.405 nan 8.360 nan 0.000 0.448 59 Y N 1.978 122.212 120.300 -0.111 0.000 2.060 59 Y HA -0.213 4.337 4.550 -0.000 0.000 0.276 59 Y C 2.503 178.232 175.900 -0.285 0.000 1.127 59 Y CA 0.877 58.855 58.100 -0.203 0.000 1.104 59 Y CB -0.875 37.463 38.460 -0.203 0.000 0.983 59 Y HN -0.210 nan 8.280 nan 0.000 0.483 60 V N 1.017 120.938 119.914 0.011 0.000 2.233 60 V HA -0.384 3.736 4.120 -0.000 0.000 0.252 60 V C 2.311 178.438 176.094 0.054 0.000 1.063 60 V CA 2.561 64.830 62.300 -0.051 0.000 1.032 60 V CB -0.778 31.092 31.823 0.078 0.000 0.645 60 V HN 0.448 nan 8.190 nan 0.000 0.446 61 E N -0.230 120.009 120.200 0.064 0.000 2.268 61 E HA -0.106 4.244 4.350 -0.000 0.000 0.195 61 E C 0.239 176.866 176.600 0.044 0.000 0.995 61 E CA 0.613 57.054 56.400 0.069 0.000 0.836 61 E CB -0.081 29.653 29.700 0.055 0.000 0.763 61 E HN 0.630 nan 8.360 nan 0.000 0.491 62 N N -0.613 118.090 118.700 0.006 0.000 2.626 62 N HA 0.127 4.867 4.740 -0.000 0.000 0.249 62 N C -0.288 175.167 175.510 -0.091 0.000 1.021 62 N CA -0.030 53.003 53.050 -0.028 0.000 0.886 62 N CB 1.790 40.249 38.487 -0.046 0.000 1.149 62 N HN -0.098 nan 8.380 nan 0.000 0.517 63 T N -0.208 114.289 114.554 -0.094 0.000 5.075 63 T HA -0.036 4.314 4.350 -0.000 0.000 0.268 63 T C -1.555 173.083 174.700 -0.104 0.000 2.128 63 T CA 0.005 61.971 62.100 -0.223 0.000 3.428 63 T CB -0.626 67.959 68.868 -0.473 0.000 0.464 63 T HN 0.377 nan 8.240 nan 0.000 0.786 64 W N 2.086 123.435 121.300 0.081 0.000 3.033 64 W HA 0.687 5.347 4.660 -0.000 0.000 0.336 64 W C -0.407 176.131 176.519 0.031 0.000 1.173 64 W CA -1.173 56.196 57.345 0.040 0.000 1.185 64 W CB 1.520 30.988 29.460 0.014 0.000 1.425 64 W HN 0.111 nan 8.180 nan 0.000 0.536 65 K N 2.417 122.970 120.400 0.256 0.000 2.267 65 K HA 0.519 4.839 4.320 -0.000 0.000 0.282 65 K C -0.338 176.337 176.600 0.126 0.000 1.078 65 K CA 0.045 56.422 56.287 0.151 0.000 0.903 65 K CB 0.174 32.736 32.500 0.103 0.000 1.111 65 K HN 0.369 nan 8.250 nan 0.000 0.475 66 L N 1.968 123.278 121.223 0.146 0.000 2.293 66 L HA 0.425 4.765 4.340 -0.000 0.000 0.264 66 L C 0.882 177.882 176.870 0.216 0.000 1.029 66 L CA -1.277 53.651 54.840 0.147 0.000 0.897 66 L CB 0.420 42.575 42.059 0.161 0.000 1.497 66 L HN 0.658 nan 8.230 nan 0.000 0.495 67 E N 0.567 120.957 120.200 0.316 0.000 3.771 67 E HA -0.338 4.012 4.350 -0.000 0.000 0.311 67 E C 1.279 177.994 176.600 0.192 0.000 1.577 67 E CA 1.411 57.987 56.400 0.294 0.000 2.271 67 E CB -1.008 28.778 29.700 0.144 0.000 1.960 67 E HN 0.995 nan 8.360 nan 0.000 0.416 68 G N 0.608 109.439 108.800 0.051 0.000 2.740 68 G HA2 -0.433 3.527 3.960 -0.000 0.000 0.224 68 G HA3 -0.433 3.527 3.960 -0.000 0.000 0.224 68 G C 1.433 176.366 174.900 0.054 0.000 1.156 68 G CA 1.988 47.097 45.100 0.016 0.000 0.766 68 G HN 0.648 nan 8.290 nan 0.000 0.623 69 E N -0.165 120.081 120.200 0.077 0.000 2.085 69 E HA -0.087 4.263 4.350 -0.000 0.000 0.194 69 E C 2.481 179.138 176.600 0.094 0.000 0.994 69 E CA 0.825 57.269 56.400 0.073 0.000 0.801 69 E CB -0.287 29.457 29.700 0.072 0.000 0.743 69 E HN 0.455 nan 8.360 nan 0.000 0.453 70 L N 0.577 121.887 121.223 0.145 0.000 2.012 70 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 70 L C 2.647 179.624 176.870 0.179 0.000 1.073 70 L CA 1.712 56.648 54.840 0.159 0.000 0.748 70 L CB -0.281 41.897 42.059 0.200 0.000 0.891 70 L HN 0.213 nan 8.230 nan 0.000 0.431 71 R N -0.323 120.312 120.500 0.225 0.000 2.094 71 R HA -0.210 4.130 4.340 -0.000 0.000 0.239 71 R C 2.316 178.653 176.300 0.061 0.000 1.137 71 R CA 1.538 57.718 56.100 0.133 0.000 0.943 71 R CB -0.776 29.519 30.300 -0.008 0.000 0.850 71 R HN 0.473 nan 8.270 nan 0.000 0.433 72 A N 1.293 124.138 122.820 0.042 0.000 1.940 72 A HA -0.314 4.006 4.320 -0.000 0.000 0.221 72 A C 2.105 179.703 177.584 0.022 0.000 1.190 72 A CA 1.994 54.044 52.037 0.022 0.000 0.647 72 A CB -0.603 18.410 19.000 0.023 0.000 0.821 72 A HN 0.510 nan 8.150 nan 0.000 0.457 73 E N -0.478 119.744 120.200 0.037 0.000 2.017 73 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 73 E C 2.012 178.621 176.600 0.015 0.000 0.997 73 E CA 1.548 57.964 56.400 0.027 0.000 0.804 73 E CB -0.167 29.554 29.700 0.036 0.000 0.757 73 E HN 0.362 nan 8.360 nan 0.000 0.448 74 V N 1.668 121.598 119.914 0.026 0.000 2.255 74 V HA -0.334 3.786 4.120 -0.000 0.000 0.247 74 V C 2.525 178.605 176.094 -0.022 0.000 1.051 74 V CA 1.994 64.298 62.300 0.008 0.000 1.018 74 V CB -1.178 30.667 31.823 0.035 0.000 0.641 74 V HN 0.458 nan 8.190 nan 0.000 0.445 75 A N 0.407 123.218 122.820 -0.015 0.000 1.881 75 A HA -0.311 4.009 4.320 -0.000 0.000 0.219 75 A C 2.433 179.990 177.584 -0.046 0.000 1.215 75 A CA 3.166 55.181 52.037 -0.037 0.000 0.648 75 A CB -1.222 17.764 19.000 -0.023 0.000 0.832 75 A HN 0.709 nan 8.150 nan 0.000 0.455 76 A N -0.821 121.984 122.820 -0.026 0.000 1.972 76 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 76 A C 1.965 179.531 177.584 -0.030 0.000 1.169 76 A CA 1.856 53.879 52.037 -0.023 0.000 0.635 76 A CB -0.651 18.344 19.000 -0.009 0.000 0.810 76 A HN 0.581 nan 8.150 nan 0.000 0.446 77 N N 0.135 118.816 118.700 -0.031 0.000 2.084 77 N HA -0.081 4.659 4.740 -0.000 0.000 0.190 77 N C 1.644 177.117 175.510 -0.063 0.000 1.030 77 N CA 1.516 54.547 53.050 -0.032 0.000 0.849 77 N CB -0.364 38.110 38.487 -0.022 0.000 1.012 77 N HN 0.562 nan 8.380 nan 0.000 0.423 78 I N 1.091 121.587 120.570 -0.124 0.000 2.202 78 I HA -0.208 3.962 4.170 -0.000 0.000 0.242 78 I C 2.366 178.391 176.117 -0.154 0.000 1.091 78 I CA 0.915 62.068 61.300 -0.244 0.000 1.368 78 I CB -0.169 37.566 38.000 -0.441 0.000 1.058 78 I HN 0.114 nan 8.210 nan 0.000 0.410 79 K N 0.981 121.319 120.400 -0.103 0.000 2.281 79 K HA -0.217 4.103 4.320 -0.000 0.000 0.203 79 K C 2.201 178.781 176.600 -0.034 0.000 1.046 79 K CA 1.129 57.380 56.287 -0.059 0.000 0.938 79 K CB 0.010 32.485 32.500 -0.042 0.000 0.737 79 K HN 0.242 nan 8.250 nan 0.000 0.458 80 R N 1.082 121.564 120.500 -0.031 0.000 2.065 80 R HA -0.070 4.270 4.340 -0.000 0.000 0.224 80 R C 2.414 178.716 176.300 0.002 0.000 1.161 80 R CA 1.458 57.552 56.100 -0.010 0.000 0.923 80 R CB -0.537 29.760 30.300 -0.006 0.000 0.822 80 R HN 0.295 nan 8.270 nan 0.000 0.437 81 L N -0.213 121.016 121.223 0.010 0.000 2.651 81 L HA -0.049 4.291 4.340 -0.000 0.000 0.236 81 L C 1.953 178.847 176.870 0.040 0.000 1.173 81 L CA 1.097 55.958 54.840 0.035 0.000 0.843 81 L CB -0.352 41.742 42.059 0.059 0.000 0.964 81 L HN 0.377 nan 8.230 nan 0.000 0.454 82 M N -0.622 118.989 119.600 0.019 0.000 2.615 82 M HA 0.010 4.490 4.480 -0.000 0.000 0.262 82 M C 1.350 177.658 176.300 0.012 0.000 1.198 82 M CA 0.729 56.041 55.300 0.019 0.000 1.165 82 M CB 0.143 32.744 32.600 0.001 0.000 1.310 82 M HN 0.146 nan 8.290 nan 0.000 0.494 83 D N 1.660 122.064 120.400 0.006 0.000 2.144 83 D HA 0.011 4.651 4.640 -0.000 0.000 0.200 83 D C 0.899 177.207 176.300 0.013 0.000 0.978 83 D CA 0.974 54.977 54.000 0.006 0.000 0.833 83 D CB -0.188 40.613 40.800 0.003 0.000 0.961 83 D HN 0.503 nan 8.370 nan 0.000 0.470 84 I N -2.146 118.434 120.570 0.018 0.000 2.581 84 I HA 0.324 4.494 4.170 -0.000 0.000 0.288 84 I C 1.805 177.940 176.117 0.030 0.000 1.047 84 I CA -0.600 60.713 61.300 0.023 0.000 1.374 84 I CB 1.221 39.236 38.000 0.025 0.000 1.423 84 I HN -0.145 nan 8.210 nan 0.000 0.549 85 G N 3.922 112.741 108.800 0.032 0.000 2.679 85 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.222 85 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.222 85 G C 0.908 175.843 174.900 0.057 0.000 1.164 85 G CA 0.900 46.025 45.100 0.041 0.000 0.769 85 G HN 1.009 nan 8.290 nan 0.000 0.610 86 C N -0.222 119.116 119.300 0.064 0.000 0.777 86 C HA -0.255 4.205 4.460 -0.000 0.000 0.531 86 C C 1.738 176.799 174.990 0.118 0.000 1.251 86 C CA 0.207 59.278 59.018 0.089 0.000 1.971 86 C CB -1.328 26.455 27.740 0.072 0.000 3.479 86 C HN 0.551 nan 8.230 nan 0.000 0.543 87 Y N 5.060 125.369 120.300 0.015 0.000 2.114 87 Y HA -0.093 4.457 4.550 -0.000 0.000 0.284 87 Y C 2.382 178.286 175.900 0.007 0.000 1.143 87 Y CA 2.453 60.557 58.100 0.007 0.000 1.135 87 Y CB -0.399 38.060 38.460 -0.001 0.000 0.980 87 Y HN 0.810 nan 8.280 nan 0.000 0.499 88 R N -0.126 120.356 120.500 -0.029 0.000 2.170 88 R HA -0.185 4.155 4.340 -0.000 0.000 0.242 88 R C 2.516 178.768 176.300 -0.079 0.000 1.145 88 R CA 1.070 57.090 56.100 -0.133 0.000 0.984 88 R CB -1.003 29.311 30.300 0.023 0.000 0.869 88 R HN 0.560 nan 8.270 nan 0.000 0.455 89 G N 1.507 110.312 108.800 0.007 0.000 2.480 89 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.216 89 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.216 89 G C 1.417 176.313 174.900 -0.006 0.000 1.200 89 G CA 0.619 45.749 45.100 0.051 0.000 0.782 89 G HN 0.120 nan 8.290 nan 0.000 0.554 90 L N -0.057 121.118 121.223 -0.081 0.000 1.978 90 L HA -0.175 4.165 4.340 -0.000 0.000 0.218 90 L C 3.260 180.033 176.870 -0.162 0.000 1.075 90 L CA 1.446 56.221 54.840 -0.108 0.000 0.767 90 L CB -0.505 41.482 42.059 -0.121 0.000 0.890 90 L HN 0.109 nan 8.230 nan 0.000 0.434 91 R N -0.587 119.715 120.500 -0.330 0.000 2.113 91 R HA -0.196 4.144 4.340 -0.000 0.000 0.244 91 R C 2.176 178.356 176.300 -0.199 0.000 1.142 91 R CA 1.459 57.366 56.100 -0.322 0.000 0.953 91 R CB -1.406 28.614 30.300 -0.467 0.000 0.860 91 R HN 0.510 nan 8.270 nan 0.000 0.438 92 H N 0.147 119.144 119.070 -0.121 0.000 2.422 92 H HA -0.069 4.487 4.556 -0.000 0.000 0.298 92 H C 2.233 177.525 175.328 -0.060 0.000 1.098 92 H CA 1.576 57.579 56.048 -0.074 0.000 1.315 92 H CB 0.014 29.742 29.762 -0.057 0.000 1.382 92 H HN 0.205 nan 8.280 nan 0.000 0.523 93 R N 0.456 120.988 120.500 0.053 0.000 2.060 93 R HA -0.076 4.264 4.340 -0.000 0.000 0.225 93 R C 2.307 178.603 176.300 -0.005 0.000 1.155 93 R CA 0.661 56.772 56.100 0.018 0.000 0.930 93 R CB 0.181 30.483 30.300 0.003 0.000 0.829 93 R HN 0.027 nan 8.270 nan 0.000 0.433 94 R N -0.420 120.062 120.500 -0.031 0.000 2.139 94 R HA -0.065 4.275 4.340 -0.000 0.000 0.243 94 R C 1.543 177.827 176.300 -0.028 0.000 1.145 94 R CA 1.392 57.474 56.100 -0.031 0.000 0.976 94 R CB -0.932 29.340 30.300 -0.045 0.000 0.866 94 R HN 0.738 nan 8.270 nan 0.000 0.449 95 G N -0.948 107.831 108.800 -0.035 0.000 2.179 95 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.220 95 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.220 95 G C 0.103 174.975 174.900 -0.045 0.000 0.990 95 G CA 0.072 45.156 45.100 -0.026 0.000 0.646 95 G HN 0.208 nan 8.290 nan 0.000 0.517 96 L N 2.179 123.361 121.223 -0.069 0.000 2.468 96 L HA 0.450 4.790 4.340 -0.000 0.000 0.254 96 L C -0.994 175.814 176.870 -0.103 0.000 1.171 96 L CA -2.155 52.644 54.840 -0.069 0.000 0.809 96 L CB 0.113 42.135 42.059 -0.063 0.000 1.155 96 L HN -0.057 nan 8.230 nan 0.000 0.473 97 P HA -0.088 nan 4.420 nan 0.000 0.271 97 P C 0.158 177.367 177.300 -0.152 0.000 1.228 97 P CA 0.050 63.093 63.100 -0.095 0.000 0.797 97 P CB 0.767 32.436 31.700 -0.052 0.000 0.914 98 V N -0.063 119.754 119.914 -0.162 0.000 3.480 98 V HA 0.129 4.250 4.120 -0.000 0.000 0.263 98 V C 1.539 177.583 176.094 -0.083 0.000 1.442 98 V CA 0.613 62.790 62.300 -0.205 0.000 1.053 98 V CB -0.305 31.295 31.823 -0.371 0.000 0.846 98 V HN 0.427 nan 8.190 nan 0.000 0.440 99 R N 1.749 122.221 120.500 -0.046 0.000 3.782 99 R HA 0.385 4.725 4.340 -0.000 0.000 0.291 99 R C 1.040 177.347 176.300 0.011 0.000 1.539 99 R CA 0.408 56.504 56.100 -0.008 0.000 1.345 99 R CB 0.000 30.294 30.300 -0.010 0.000 1.408 99 R HN 0.406 nan 8.270 nan 0.000 0.654 100 G N 2.122 110.942 108.800 0.034 0.000 2.352 100 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.283 100 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.283 100 G C -0.357 174.557 174.900 0.023 0.000 0.946 100 G CA 0.296 45.424 45.100 0.047 0.000 1.317 100 G HN 0.423 nan 8.290 nan 0.000 0.478 101 Q N -1.122 118.687 119.800 0.015 0.000 2.359 101 Q HA 0.665 5.005 4.340 -0.000 0.000 0.275 101 Q C 0.471 176.476 176.000 0.008 0.000 1.082 101 Q CA -1.155 54.652 55.803 0.006 0.000 0.849 101 Q CB 1.154 29.890 28.738 -0.003 0.000 1.377 101 Q HN 0.655 nan 8.270 nan 0.000 0.452 102 R N -0.594 119.909 120.500 0.005 0.000 2.370 102 R HA 0.166 4.506 4.340 -0.000 0.000 0.309 102 R C 0.407 176.709 176.300 0.003 0.000 1.059 102 R CA 0.265 56.368 56.100 0.005 0.000 0.981 102 R CB 0.018 30.320 30.300 0.003 0.000 0.972 102 R HN 0.771 nan 8.270 nan 0.000 0.437 103 T N -0.560 113.997 114.554 0.005 0.000 3.044 103 T HA 0.037 4.387 4.350 -0.000 0.000 0.250 103 T C 1.589 176.289 174.700 0.001 0.000 1.081 103 T CA -0.111 61.990 62.100 0.001 0.000 1.040 103 T CB -0.072 68.797 68.868 0.002 0.000 0.962 103 T HN 0.648 nan 8.240 nan 0.000 0.506 104 R N 1.717 122.218 120.500 0.002 0.000 2.159 104 R HA -0.057 4.283 4.340 -0.000 0.000 0.237 104 R C 0.873 177.173 176.300 -0.000 0.000 1.131 104 R CA 1.744 57.845 56.100 0.002 0.000 0.982 104 R CB -0.239 30.062 30.300 0.002 0.000 0.868 104 R HN 0.704 nan 8.270 nan 0.000 0.453 105 T N -2.349 112.204 114.554 -0.001 0.000 2.544 105 T HA 0.134 4.484 4.350 -0.000 0.000 0.231 105 T C -0.599 174.099 174.700 -0.003 0.000 0.794 105 T CA -0.894 61.205 62.100 -0.002 0.000 1.261 105 T CB -0.152 68.715 68.868 -0.002 0.000 1.525 105 T HN 0.086 nan 8.240 nan 0.000 0.477 106 N N 1.989 120.687 118.700 -0.003 0.000 1.865 106 N HA 0.122 4.862 4.740 -0.000 0.000 0.287 106 N C 0.156 175.662 175.510 -0.006 0.000 1.348 106 N CA 0.702 53.749 53.050 -0.004 0.000 0.968 106 N CB -0.378 38.106 38.487 -0.004 0.000 1.358 106 N HN 0.908 nan 8.380 nan 0.000 0.478 107 A N 1.711 124.526 122.820 -0.007 0.000 2.474 107 A HA 0.150 4.470 4.320 -0.000 0.000 0.249 107 A C 1.392 178.970 177.584 -0.010 0.000 0.891 107 A CA -0.500 51.531 52.037 -0.010 0.000 1.135 107 A CB 0.469 19.463 19.000 -0.010 0.000 1.191 107 A HN 0.235 nan 8.150 nan 0.000 0.471 108 R N 0.067 120.562 120.500 -0.007 0.000 2.081 108 R HA -0.072 4.268 4.340 -0.000 0.000 0.235 108 R C 1.756 178.052 176.300 -0.007 0.000 1.131 108 R CA 2.078 58.174 56.100 -0.006 0.000 0.960 108 R CB -1.499 28.797 30.300 -0.005 0.000 0.856 108 R HN 0.433 nan 8.270 nan 0.000 0.436 109 T N 0.789 115.338 114.554 -0.007 0.000 2.759 109 T HA -0.166 4.184 4.350 -0.000 0.000 0.269 109 T C 1.909 176.605 174.700 -0.006 0.000 1.042 109 T CA 1.818 63.914 62.100 -0.006 0.000 1.140 109 T CB -0.106 68.759 68.868 -0.006 0.000 0.864 109 T HN 0.132 nan 8.240 nan 0.000 0.455 110 R N 0.469 120.963 120.500 -0.010 0.000 2.173 110 R HA 0.190 4.530 4.340 -0.000 0.000 0.208 110 R C 2.161 178.454 176.300 -0.011 0.000 1.035 110 R CA 0.905 56.998 56.100 -0.012 0.000 1.004 110 R CB 0.158 30.443 30.300 -0.025 0.000 0.917 110 R HN 0.251 nan 8.270 nan 0.000 0.462 111 K N -1.018 119.376 120.400 -0.011 0.000 2.211 111 K HA 0.252 4.572 4.320 -0.000 0.000 0.201 111 K C 0.673 177.270 176.600 -0.006 0.000 1.052 111 K CA 0.660 56.941 56.287 -0.010 0.000 0.973 111 K CB 0.382 32.876 32.500 -0.010 0.000 0.766 111 K HN 0.303 nan 8.250 nan 0.000 0.466 112 G N 1.231 110.028 108.800 -0.005 0.000 2.472 112 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.205 112 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.205 112 G C -2.766 172.132 174.900 -0.004 0.000 1.270 112 G CA -1.113 43.984 45.100 -0.004 0.000 0.974 112 G HN -0.040 nan 8.290 nan 0.000 0.542 113 P HA 0.350 nan 4.420 nan 0.000 0.269 113 P C 0.000 177.298 177.300 -0.003 0.000 1.215 113 P CA -0.022 63.076 63.100 -0.003 0.000 0.780 113 P CB 0.293 31.991 31.700 -0.003 0.000 0.898 114 R N 2.195 122.694 120.500 -0.003 0.000 2.351 114 R HA 0.098 4.438 4.340 -0.000 0.000 0.318 114 R C -0.025 176.274 176.300 -0.002 0.000 1.055 114 R CA -0.068 56.030 56.100 -0.003 0.000 0.968 114 R CB 0.050 30.349 30.300 -0.002 0.000 0.974 114 R HN 0.266 nan 8.270 nan 0.000 0.439 115 K N 2.308 122.706 120.400 -0.002 0.000 2.333 115 K HA 0.084 4.404 4.320 -0.000 0.000 0.241 115 K C -0.406 176.193 176.600 -0.002 0.000 1.193 115 K CA -0.007 56.279 56.287 -0.002 0.000 1.142 115 K CB 0.619 33.117 32.500 -0.002 0.000 1.731 115 K HN 0.427 nan 8.250 nan 0.000 0.344 116 T N 0.818 115.371 114.554 -0.001 0.000 2.891 116 T HA 0.041 4.391 4.350 -0.000 0.000 0.296 116 T C 0.306 175.005 174.700 -0.001 0.000 1.025 116 T CA -0.021 62.078 62.100 -0.001 0.000 1.149 116 T CB 0.345 69.212 68.868 -0.001 0.000 1.007 116 T HN 0.040 nan 8.240 nan 0.000 0.528 117 V N 1.891 121.804 119.914 -0.001 0.000 3.001 117 V HA 0.699 4.819 4.120 -0.000 0.000 0.314 117 V C 0.367 176.460 176.094 -0.000 0.000 1.099 117 V CA -1.448 60.852 62.300 -0.001 0.000 0.989 117 V CB 1.979 33.801 31.823 -0.000 0.000 1.040 117 V HN 1.101 nan 8.190 nan 0.000 0.434 118 A N 1.868 124.688 122.820 -0.000 0.000 2.520 118 A HA 0.566 4.886 4.320 -0.000 0.000 0.245 118 A C 0.735 178.319 177.584 -0.000 0.000 1.072 118 A CA 0.714 52.751 52.037 -0.000 0.000 0.761 118 A CB -0.174 18.826 19.000 -0.000 0.000 1.004 118 A HN 1.203 nan 8.150 nan 0.000 0.499 119 G N 0.000 108.800 108.800 -0.000 0.000 5.446 119 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 119 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 119 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 119 G HN 0.000 nan 8.290 nan 0.000 0.925