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 1ayp_1_B DATA FIRST_RESID 1 DATA SEQUENCE NLVNFHRMIK LTTGKEAALS YGFYGcHcGV GGRGSPKDAT DRccVTHDcc DATA SEQUENCE YKRLEKRGcG TKFLSYKFSN SGSRITcAKQ DScRSQLcEc DKAAATcFAR DATA SEQUENCE NKTTYNKKYQ YYSNKHcRGS TPRc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.594 175.510 0.140 0.000 1.280 1 N CA 0.000 53.080 53.050 0.051 0.000 0.885 1 N CB 0.000 38.531 38.487 0.073 0.000 1.341 2 L N 0.249 121.569 121.223 0.161 0.000 2.418 2 L HA 0.195 4.535 4.340 -0.000 0.000 0.218 2 L C 1.619 178.623 176.870 0.223 0.000 1.125 2 L CA 0.237 55.237 54.840 0.268 0.000 0.835 2 L CB -0.242 41.945 42.059 0.213 0.000 0.953 2 L HN 0.465 nan 8.230 nan 0.000 0.454 3 V N 0.517 120.515 119.914 0.139 0.000 2.307 3 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 3 V C 1.967 178.161 176.094 0.167 0.000 1.045 3 V CA 2.202 64.557 62.300 0.092 0.000 1.024 3 V CB -0.815 31.038 31.823 0.051 0.000 0.651 3 V HN 0.538 nan 8.190 nan 0.000 0.449 4 N N 0.418 119.205 118.700 0.146 0.000 2.018 4 N HA -0.248 4.492 4.740 -0.000 0.000 0.196 4 N C 1.810 177.497 175.510 0.295 0.000 1.043 4 N CA 1.686 54.867 53.050 0.219 0.000 0.856 4 N CB -0.495 37.952 38.487 -0.067 0.000 1.042 4 N HN 0.376 nan 8.380 nan 0.000 0.423 5 F N 1.750 121.785 119.950 0.142 0.000 2.147 5 F HA -0.262 4.265 4.527 -0.000 0.000 0.301 5 F C 2.367 178.232 175.800 0.109 0.000 1.084 5 F CA 1.554 59.622 58.000 0.114 0.000 1.268 5 F CB -0.678 38.413 39.000 0.152 0.000 1.009 5 F HN 0.294 nan 8.300 nan 0.000 0.486 6 H N 0.501 119.583 119.070 0.020 0.000 2.482 6 H HA 0.040 4.596 4.556 -0.000 0.000 0.286 6 H C 1.932 177.264 175.328 0.007 0.000 1.017 6 H CA 0.876 56.876 56.048 -0.080 0.000 1.322 6 H CB 0.172 29.918 29.762 -0.026 0.000 1.426 6 H HN 0.146 nan 8.280 nan 0.000 0.546 7 R N -0.073 120.592 120.500 0.276 0.000 2.153 7 R HA 0.002 4.342 4.340 -0.000 0.000 0.218 7 R C 2.421 178.827 176.300 0.177 0.000 1.072 7 R CA 0.245 56.498 56.100 0.256 0.000 0.990 7 R CB -0.435 30.075 30.300 0.349 0.000 0.889 7 R HN 0.386 nan 8.270 nan 0.000 0.452 8 M N 0.428 120.081 119.600 0.088 0.000 2.086 8 M HA -0.093 4.387 4.480 -0.000 0.000 0.261 8 M C 2.071 178.334 176.300 -0.061 0.000 1.067 8 M CA 1.709 56.973 55.300 -0.061 0.000 1.116 8 M CB -0.165 32.318 32.600 -0.196 0.000 1.348 8 M HN 0.004 nan 8.290 nan 0.000 0.407 9 I N -0.723 119.772 120.570 -0.125 0.000 2.676 9 I HA -0.233 3.936 4.170 -0.000 0.000 0.259 9 I C 2.246 178.289 176.117 -0.124 0.000 1.194 9 I CA 0.528 61.736 61.300 -0.152 0.000 1.473 9 I CB -0.420 37.416 38.000 -0.272 0.000 1.096 9 I HN 0.161 nan 8.210 nan 0.000 0.443 10 K N 0.781 121.107 120.400 -0.124 0.000 2.026 10 K HA -0.107 4.213 4.320 -0.000 0.000 0.208 10 K C 2.029 178.612 176.600 -0.027 0.000 1.048 10 K CA 1.328 57.568 56.287 -0.078 0.000 0.929 10 K CB -0.467 32.009 32.500 -0.040 0.000 0.713 10 K HN 0.170 nan 8.250 nan 0.000 0.439 11 L N 0.804 122.031 121.223 0.006 0.000 2.131 11 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 11 L C 2.344 179.220 176.870 0.008 0.000 1.092 11 L CA 2.031 56.888 54.840 0.029 0.000 0.759 11 L CB -1.360 40.744 42.059 0.075 0.000 0.903 11 L HN 0.373 nan 8.230 nan 0.000 0.435 12 T N -6.219 108.329 114.554 -0.011 0.000 3.034 12 T HA -0.017 4.333 4.350 -0.000 0.000 0.248 12 T C 1.634 176.329 174.700 -0.010 0.000 1.040 12 T CA 0.896 62.990 62.100 -0.010 0.000 1.107 12 T CB -0.231 68.625 68.868 -0.020 0.000 0.932 12 T HN 0.341 nan 8.240 nan 0.000 0.474 13 T N -2.443 112.100 114.554 -0.019 0.000 3.018 13 T HA 0.487 4.837 4.350 -0.000 0.000 0.246 13 T C 2.031 176.702 174.700 -0.048 0.000 1.026 13 T CA 0.956 63.044 62.100 -0.021 0.000 1.081 13 T CB -0.268 68.604 68.868 0.007 0.000 0.970 13 T HN 1.031 nan 8.240 nan 0.000 0.475 14 G N 1.769 110.537 108.800 -0.053 0.000 2.176 14 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.253 14 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.253 14 G C 0.022 174.866 174.900 -0.093 0.000 0.979 14 G CA 0.264 45.328 45.100 -0.060 0.000 0.641 14 G HN 0.702 nan 8.290 nan 0.000 0.530 15 K N 0.094 120.422 120.400 -0.122 0.000 2.090 15 K HA 0.475 4.795 4.320 -0.000 0.000 0.250 15 K C -0.184 176.311 176.600 -0.175 0.000 1.004 15 K CA -0.641 55.538 56.287 -0.180 0.000 0.919 15 K CB 0.823 33.160 32.500 -0.272 0.000 1.045 15 K HN 0.066 nan 8.250 nan 0.000 0.471 16 E N 0.974 121.070 120.200 -0.173 0.000 1.996 16 E HA 0.104 4.454 4.350 -0.000 0.000 0.280 16 E C 0.247 176.745 176.600 -0.169 0.000 1.092 16 E CA -0.042 56.267 56.400 -0.153 0.000 0.862 16 E CB 0.808 30.484 29.700 -0.039 0.000 1.066 16 E HN 0.645 nan 8.360 nan 0.000 0.396 17 A N 4.120 126.777 122.820 -0.271 0.000 2.019 17 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 17 A C 2.044 179.612 177.584 -0.026 0.000 1.164 17 A CA 1.658 53.630 52.037 -0.108 0.000 0.644 17 A CB -0.329 18.508 19.000 -0.272 0.000 0.805 17 A HN 0.641 nan 8.150 nan 0.000 0.449 18 A N -1.148 121.708 122.820 0.061 0.000 1.898 18 A HA 0.090 4.410 4.320 -0.000 0.000 0.216 18 A C 1.894 179.472 177.584 -0.009 0.000 1.181 18 A CA 1.670 53.745 52.037 0.064 0.000 0.620 18 A CB -0.286 18.811 19.000 0.162 0.000 0.819 18 A HN 0.442 nan 8.150 nan 0.000 0.442 19 L N -1.871 119.396 121.223 0.074 0.000 2.556 19 L HA 0.278 4.618 4.340 -0.000 0.000 0.226 19 L C 2.308 179.198 176.870 0.034 0.000 1.089 19 L CA 1.287 56.241 54.840 0.189 0.000 0.864 19 L CB 0.006 42.222 42.059 0.262 0.000 1.067 19 L HN 0.301 nan 8.230 nan 0.000 0.477 20 S N -2.001 113.626 115.700 -0.121 0.000 2.427 20 S HA 0.010 4.480 4.470 -0.000 0.000 0.224 20 S C 1.543 175.919 174.600 -0.373 0.000 1.047 20 S CA 0.626 58.642 58.200 -0.306 0.000 0.953 20 S CB 0.114 62.961 63.200 -0.587 0.000 0.824 20 S HN 0.415 nan 8.310 nan 0.000 0.502 21 Y N 0.608 120.811 120.300 -0.161 0.000 2.535 21 Y HA 0.342 4.892 4.550 -0.000 0.000 0.266 21 Y C 2.429 178.244 175.900 -0.141 0.000 1.088 21 Y CA -0.010 57.951 58.100 -0.231 0.000 1.285 21 Y CB -0.846 37.302 38.460 -0.520 0.000 1.166 21 Y HN 0.293 nan 8.280 nan 0.000 0.525 22 G N -0.243 108.501 108.800 -0.094 0.000 2.485 22 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.221 22 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.221 22 G C 0.910 175.550 174.900 -0.434 0.000 1.115 22 G CA 1.292 46.181 45.100 -0.352 0.000 0.751 22 G HN 0.385 nan 8.290 nan 0.000 0.567 23 F N -2.321 117.724 119.950 0.158 0.000 2.746 23 F HA 0.398 4.925 4.527 -0.000 0.000 0.320 23 F C 0.595 176.504 175.800 0.182 0.000 1.097 23 F CA -1.893 56.211 58.000 0.172 0.000 1.195 23 F CB -0.273 38.861 39.000 0.223 0.000 1.056 23 F HN -0.007 nan 8.300 nan 0.000 0.562 24 Y N 1.872 122.273 120.300 0.167 0.000 2.757 24 Y HA 0.321 4.871 4.550 -0.000 0.000 0.344 24 Y C 1.473 177.475 175.900 0.171 0.000 1.263 24 Y CA 1.069 59.241 58.100 0.120 0.000 1.493 24 Y CB 0.020 38.523 38.460 0.071 0.000 1.342 24 Y HN 0.359 nan 8.280 nan 0.000 0.627 25 G N 2.349 111.126 108.800 -0.038 0.000 2.602 25 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.306 25 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.306 25 G C 0.912 175.962 174.900 0.250 0.000 1.301 25 G CA 0.380 45.484 45.100 0.007 0.000 0.974 25 G HN 0.967 nan 8.290 nan 0.000 0.547 26 c N -1.465 117.234 118.600 0.164 0.000 2.525 26 c HA 0.342 4.912 4.570 -0.000 0.000 0.291 26 c C 1.921 175.974 174.090 -0.061 0.000 1.351 26 c CA 1.156 57.514 56.329 0.048 0.000 1.771 26 c CB -0.867 41.584 42.510 -0.097 0.000 2.177 26 c HN 0.647 nan 8.230 nan 0.000 0.510 27 H N -1.159 118.002 119.070 0.151 0.000 2.652 27 H HA 0.205 4.761 4.556 -0.000 0.000 0.274 27 H C 0.212 175.647 175.328 0.178 0.000 1.021 27 H CA 0.126 56.258 56.048 0.140 0.000 1.187 27 H CB 0.223 30.049 29.762 0.106 0.000 1.505 27 H HN 0.376 nan 8.280 nan 0.000 0.530 28 c N 1.940 120.736 118.600 0.326 0.000 2.347 28 c HA 0.622 5.192 4.570 -0.000 0.000 0.353 28 c C 1.247 175.484 174.090 0.245 0.000 1.273 28 c CA 0.206 56.717 56.329 0.304 0.000 1.861 28 c CB 0.185 42.890 42.510 0.325 0.000 2.420 28 c HN 0.840 nan 8.230 nan 0.000 0.542 29 G N 2.346 111.262 108.800 0.193 0.000 2.373 29 G HA2 0.106 4.066 3.960 -0.000 0.000 0.634 29 G HA3 0.106 4.066 3.960 -0.000 0.000 0.634 29 G C -0.683 174.299 174.900 0.136 0.000 1.267 29 G CA -0.475 44.700 45.100 0.124 0.000 1.008 29 G HN 0.767 nan 8.290 nan 0.000 0.497 30 V N 1.710 121.693 119.914 0.116 0.000 3.061 30 V HA 0.392 4.512 4.120 -0.000 0.000 0.306 30 V C 2.107 178.265 176.094 0.107 0.000 1.118 30 V CA 2.498 64.864 62.300 0.110 0.000 1.231 30 V CB 0.649 32.540 31.823 0.113 0.000 0.956 30 V HN 2.904 nan 8.190 nan 0.000 0.499 31 G N 3.429 112.285 108.800 0.093 0.000 2.582 31 G HA2 0.225 4.184 3.960 -0.000 0.000 0.300 31 G HA3 0.225 4.184 3.960 -0.000 0.000 0.300 31 G C 0.448 175.406 174.900 0.097 0.000 1.300 31 G CA -0.196 44.955 45.100 0.085 0.000 0.959 31 G HN 2.436 nan 8.290 nan 0.000 0.548 32 G N -2.211 106.622 108.800 0.055 0.000 2.347 32 G HA2 0.648 4.608 3.960 -0.000 0.000 0.303 32 G HA3 0.648 4.608 3.960 -0.000 0.000 0.303 32 G C -1.024 173.812 174.900 -0.107 0.000 1.481 32 G CA 0.448 45.524 45.100 -0.039 0.000 0.914 32 G HN 1.075 nan 8.290 nan 0.000 0.638 33 R N -0.582 119.734 120.500 -0.306 0.000 2.764 33 R HA 0.677 5.017 4.340 -0.000 0.000 0.270 33 R C 0.866 177.054 176.300 -0.188 0.000 1.014 33 R CA 0.535 56.547 56.100 -0.147 0.000 0.904 33 R CB 1.805 32.055 30.300 -0.083 0.000 1.236 33 R HN 2.469 nan 8.270 nan 0.000 0.466 34 G N 0.898 109.688 108.800 -0.016 0.000 2.581 34 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.289 34 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.289 34 G C -0.813 174.192 174.900 0.175 0.000 1.303 34 G CA 0.013 45.145 45.100 0.054 0.000 0.931 34 G HN 0.577 nan 8.290 nan 0.000 0.555 35 S N 2.981 118.770 115.700 0.147 0.000 2.565 35 S HA 0.555 5.025 4.470 -0.000 0.000 0.274 35 S C -1.965 172.756 174.600 0.202 0.000 1.309 35 S CA -0.381 57.917 58.200 0.163 0.000 1.043 35 S CB 1.795 65.038 63.200 0.072 0.000 0.939 35 S HN 0.755 nan 8.310 nan 0.000 0.504 36 P HA 0.190 nan 4.420 nan 0.000 0.276 36 P C 0.394 177.686 177.300 -0.014 0.000 1.243 36 P CA -0.465 62.732 63.100 0.163 0.000 0.768 36 P CB 0.793 32.527 31.700 0.057 0.000 0.856 37 K N 2.314 122.623 120.400 -0.152 0.000 2.032 37 K HA -0.152 4.168 4.320 -0.000 0.000 0.218 37 K C 0.996 177.435 176.600 -0.269 0.000 1.054 37 K CA 1.999 58.041 56.287 -0.409 0.000 0.941 37 K CB -0.430 31.490 32.500 -0.966 0.000 0.720 37 K HN 0.724 nan 8.250 nan 0.000 0.449 38 D N -3.885 116.439 120.400 -0.126 0.000 3.057 38 D HA 0.290 4.930 4.640 -0.000 0.000 0.328 38 D C 0.290 176.634 176.300 0.074 0.000 1.317 38 D CA 0.017 54.030 54.000 0.021 0.000 0.973 38 D CB 0.136 41.022 40.800 0.143 0.000 1.424 38 D HN -0.089 nan 8.370 nan 0.000 0.569 39 A N -0.706 122.174 122.820 0.100 0.000 2.081 39 A HA 0.108 4.428 4.320 -0.000 0.000 0.214 39 A C 1.857 179.509 177.584 0.113 0.000 1.158 39 A CA 1.841 53.929 52.037 0.085 0.000 0.724 39 A CB -1.038 18.003 19.000 0.070 0.000 0.826 39 A HN 0.692 nan 8.150 nan 0.000 0.463 40 T N -2.604 112.033 114.554 0.139 0.000 2.951 40 T HA -0.136 4.214 4.350 -0.000 0.000 0.268 40 T C 1.467 176.294 174.700 0.211 0.000 1.073 40 T CA 1.609 63.816 62.100 0.179 0.000 1.134 40 T CB -0.281 68.574 68.868 -0.023 0.000 0.884 40 T HN 0.265 nan 8.240 nan 0.000 0.479 41 D N 1.080 121.593 120.400 0.188 0.000 2.123 41 D HA -0.003 4.636 4.640 -0.000 0.000 0.200 41 D C 2.446 178.829 176.300 0.137 0.000 0.976 41 D CA 0.620 54.759 54.000 0.232 0.000 0.831 41 D CB -0.119 40.814 40.800 0.221 0.000 0.974 41 D HN 0.209 nan 8.370 nan 0.000 0.469 42 R N -0.222 120.324 120.500 0.077 0.000 2.148 42 R HA -0.038 4.302 4.340 -0.000 0.000 0.227 42 R C 2.373 178.676 176.300 0.005 0.000 1.103 42 R CA 0.554 56.658 56.100 0.007 0.000 0.983 42 R CB -0.716 29.586 30.300 0.004 0.000 0.874 42 R HN 0.345 nan 8.270 nan 0.000 0.451 43 c N -0.511 118.121 118.600 0.053 0.000 2.435 43 c HA -0.074 4.496 4.570 -0.000 0.000 0.279 43 c C 2.910 176.986 174.090 -0.024 0.000 1.321 43 c CA -0.020 56.296 56.329 -0.023 0.000 1.752 43 c CB -0.951 41.534 42.510 -0.041 0.000 1.959 43 c HN 0.535 nan 8.230 nan 0.000 0.500 44 c N 0.623 119.306 118.600 0.137 0.000 2.446 44 c HA -0.077 4.493 4.570 -0.000 0.000 0.277 44 c C 2.885 177.012 174.090 0.061 0.000 1.275 44 c CA 1.529 57.956 56.329 0.163 0.000 1.727 44 c CB -1.380 41.297 42.510 0.278 0.000 2.010 44 c HN 0.605 nan 8.230 nan 0.000 0.486 45 V N 0.710 120.597 119.914 -0.046 0.000 2.626 45 V HA -0.139 3.981 4.120 -0.000 0.000 0.252 45 V C 2.012 178.052 176.094 -0.090 0.000 1.067 45 V CA 2.759 64.973 62.300 -0.144 0.000 1.081 45 V CB -1.092 30.499 31.823 -0.386 0.000 0.686 45 V HN 0.591 nan 8.190 nan 0.000 0.468 46 T N -0.552 113.956 114.554 -0.077 0.000 2.821 46 T HA -0.141 4.208 4.350 -0.000 0.000 0.267 46 T C 1.796 176.447 174.700 -0.082 0.000 1.046 46 T CA 1.830 63.883 62.100 -0.079 0.000 1.139 46 T CB -0.590 68.228 68.868 -0.084 0.000 0.871 46 T HN 0.769 nan 8.240 nan 0.000 0.454 47 H N 1.036 119.980 119.070 -0.210 0.000 2.389 47 H HA -0.093 4.463 4.556 -0.000 0.000 0.299 47 H C 1.479 176.636 175.328 -0.284 0.000 1.081 47 H CA 1.346 57.206 56.048 -0.314 0.000 1.345 47 H CB 0.150 29.674 29.762 -0.397 0.000 1.393 47 H HN 0.240 nan 8.280 nan 0.000 0.520 48 D N -0.158 120.136 120.400 -0.176 0.000 2.123 48 D HA -0.100 4.540 4.640 -0.000 0.000 0.200 48 D C 2.340 178.578 176.300 -0.102 0.000 0.976 48 D CA 0.625 54.539 54.000 -0.143 0.000 0.831 48 D CB -0.710 40.083 40.800 -0.013 0.000 0.974 48 D HN 0.307 nan 8.370 nan 0.000 0.469 49 c N 0.161 118.711 118.600 -0.084 0.000 2.432 49 c HA -0.064 4.506 4.570 -0.000 0.000 0.282 49 c C 2.896 176.944 174.090 -0.070 0.000 1.388 49 c CA -0.056 56.235 56.329 -0.063 0.000 1.777 49 c CB -0.961 41.515 42.510 -0.058 0.000 1.882 49 c HN 0.478 nan 8.230 nan 0.000 0.520 50 c N -0.792 117.743 118.600 -0.109 0.000 2.518 50 c HA -0.032 4.538 4.570 -0.000 0.000 0.279 50 c C 2.528 176.606 174.090 -0.021 0.000 1.279 50 c CA 0.847 57.123 56.329 -0.088 0.000 1.703 50 c CB -1.326 41.109 42.510 -0.125 0.000 2.072 50 c HN 0.631 nan 8.230 nan 0.000 0.487 51 Y N 1.762 121.867 120.300 -0.324 0.000 2.145 51 Y HA -0.126 4.423 4.550 -0.000 0.000 0.286 51 Y C 2.495 178.292 175.900 -0.171 0.000 1.145 51 Y CA 1.985 59.915 58.100 -0.284 0.000 1.148 51 Y CB -0.947 37.299 38.460 -0.357 0.000 0.981 51 Y HN 0.446 nan 8.280 nan 0.000 0.507 52 K N 1.088 121.505 120.400 0.030 0.000 2.113 52 K HA -0.228 4.092 4.320 -0.000 0.000 0.208 52 K C 1.976 178.564 176.600 -0.020 0.000 1.047 52 K CA 2.043 58.330 56.287 0.001 0.000 0.928 52 K CB -0.153 32.346 32.500 -0.002 0.000 0.716 52 K HN 0.371 nan 8.250 nan 0.000 0.446 53 R N 0.040 120.522 120.500 -0.029 0.000 2.189 53 R HA -0.040 4.299 4.340 -0.000 0.000 0.218 53 R C 2.216 178.487 176.300 -0.049 0.000 1.074 53 R CA 0.776 56.854 56.100 -0.036 0.000 0.991 53 R CB -0.485 29.791 30.300 -0.039 0.000 0.883 53 R HN 0.122 nan 8.270 nan 0.000 0.457 54 L N 2.573 123.756 121.223 -0.067 0.000 1.973 54 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 54 L C 0.637 177.455 176.870 -0.087 0.000 1.073 54 L CA 1.640 56.420 54.840 -0.099 0.000 0.746 54 L CB -0.402 41.557 42.059 -0.167 0.000 0.891 54 L HN 0.275 nan 8.230 nan 0.000 0.433 55 E N -0.200 119.949 120.200 -0.085 0.000 1.791 55 E HA 0.062 4.412 4.350 -0.000 0.000 0.263 55 E C 0.380 176.959 176.600 -0.034 0.000 1.213 55 E CA 0.117 56.482 56.400 -0.058 0.000 0.991 55 E CB 0.271 29.939 29.700 -0.053 0.000 1.068 55 E HN 0.346 nan 8.360 nan 0.000 0.417 56 K N 1.558 121.938 120.400 -0.033 0.000 2.907 56 K HA 0.004 4.324 4.320 -0.000 0.000 0.175 56 K C 2.018 178.604 176.600 -0.023 0.000 1.860 56 K CA 0.543 56.816 56.287 -0.023 0.000 1.404 56 K CB -0.052 32.434 32.500 -0.024 0.000 2.100 56 K HN 0.198 nan 8.250 nan 0.000 0.616 57 R N 1.075 121.557 120.500 -0.030 0.000 2.299 57 R HA 0.157 4.497 4.340 -0.000 0.000 0.197 57 R C 1.132 177.417 176.300 -0.025 0.000 0.971 57 R CA 1.474 57.557 56.100 -0.027 0.000 1.030 57 R CB -0.577 29.704 30.300 -0.032 0.000 0.932 57 R HN 0.516 nan 8.270 nan 0.000 0.477 58 G N -1.806 106.977 108.800 -0.028 0.000 2.135 58 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.183 58 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.183 58 G C 0.144 175.026 174.900 -0.030 0.000 1.004 58 G CA -0.135 44.951 45.100 -0.023 0.000 0.677 58 G HN 0.601 nan 8.290 nan 0.000 0.512 59 c N 0.964 119.535 118.600 -0.049 0.000 2.463 59 c HA 0.704 5.274 4.570 -0.000 0.000 0.380 59 c C 1.544 175.585 174.090 -0.082 0.000 1.264 59 c CA 0.219 56.509 56.329 -0.065 0.000 2.161 59 c CB 0.619 43.075 42.510 -0.089 0.000 2.515 59 c HN 0.874 nan 8.230 nan 0.000 0.565 60 G N 1.798 110.557 108.800 -0.067 0.000 2.442 60 G HA2 0.443 4.403 3.960 -0.000 0.000 0.249 60 G HA3 0.443 4.403 3.960 -0.000 0.000 0.249 60 G C 0.687 175.482 174.900 -0.176 0.000 1.263 60 G CA 0.584 45.642 45.100 -0.070 0.000 0.846 60 G HN 0.915 nan 8.290 nan 0.000 0.555 61 T N -0.182 114.204 114.554 -0.279 0.000 3.393 61 T HA 0.149 4.499 4.350 -0.000 0.000 0.231 61 T C 1.981 176.373 174.700 -0.513 0.000 0.983 61 T CA 0.296 62.034 62.100 -0.604 0.000 1.272 61 T CB -0.241 68.131 68.868 -0.827 0.000 1.214 61 T HN 0.288 nan 8.240 nan 0.000 0.368 62 K N 0.382 120.522 120.400 -0.433 0.000 2.103 62 K HA 0.115 4.435 4.320 -0.000 0.000 0.207 62 K C 1.148 177.376 176.600 -0.619 0.000 1.048 62 K CA 1.646 57.650 56.287 -0.473 0.000 0.930 62 K CB -0.281 31.792 32.500 -0.712 0.000 0.716 62 K HN 0.406 nan 8.250 nan 0.000 0.444 63 F N -0.844 119.118 119.950 0.019 0.000 2.682 63 F HA 0.264 4.791 4.527 -0.000 0.000 0.308 63 F C -0.095 175.708 175.800 0.004 0.000 1.093 63 F CA -0.826 57.186 58.000 0.021 0.000 1.244 63 F CB 0.220 39.230 39.000 0.017 0.000 1.052 63 F HN -0.139 nan 8.300 nan 0.000 0.573 64 L N 1.485 122.752 121.223 0.073 0.000 2.265 64 L HA 0.439 4.779 4.340 -0.000 0.000 0.288 64 L C 0.438 177.346 176.870 0.063 0.000 1.058 64 L CA -0.289 54.592 54.840 0.069 0.000 0.809 64 L CB 0.472 42.552 42.059 0.034 0.000 1.179 64 L HN 0.082 nan 8.230 nan 0.000 0.429 65 S N 4.124 119.842 115.700 0.030 0.000 2.562 65 S HA 0.643 5.113 4.470 -0.000 0.000 0.275 65 S C -0.543 174.041 174.600 -0.027 0.000 1.281 65 S CA -0.567 57.588 58.200 -0.076 0.000 1.045 65 S CB 0.935 64.102 63.200 -0.055 0.000 0.962 65 S HN 0.577 nan 8.310 nan 0.000 0.503 66 Y N -0.694 119.666 120.300 0.101 0.000 2.790 66 Y HA 0.885 5.435 4.550 -0.000 0.000 0.323 66 Y C -1.092 174.895 175.900 0.145 0.000 1.230 66 Y CA -1.745 56.414 58.100 0.098 0.000 1.121 66 Y CB 0.663 39.174 38.460 0.085 0.000 1.328 66 Y HN 0.500 nan 8.280 nan 0.000 0.514 67 K N 1.073 121.723 120.400 0.416 0.000 2.371 67 K HA 0.669 4.989 4.320 -0.000 0.000 0.251 67 K C -1.633 175.215 176.600 0.414 0.000 0.934 67 K CA -0.406 56.046 56.287 0.275 0.000 0.798 67 K CB 2.280 34.847 32.500 0.113 0.000 1.204 67 K HN 0.688 nan 8.250 nan 0.000 0.427 68 F N -1.659 118.400 119.950 0.182 0.000 2.711 68 F HA 0.791 5.318 4.527 -0.000 0.000 0.313 68 F C -1.133 174.724 175.800 0.095 0.000 1.141 68 F CA -0.795 57.293 58.000 0.147 0.000 0.941 68 F CB 1.369 40.494 39.000 0.208 0.000 1.349 68 F HN 0.509 nan 8.300 nan 0.000 0.464 69 S N 0.835 116.600 115.700 0.110 0.000 2.685 69 S HA 0.783 5.253 4.470 -0.000 0.000 0.282 69 S C -1.761 172.962 174.600 0.206 0.000 1.159 69 S CA -0.855 57.339 58.200 -0.010 0.000 0.833 69 S CB 2.214 65.405 63.200 -0.014 0.000 1.151 69 S HN 1.206 nan 8.310 nan 0.000 0.485 70 N N -0.624 118.155 118.700 0.131 0.000 2.708 70 N HA 0.525 5.265 4.740 -0.000 0.000 0.257 70 N C -1.949 173.608 175.510 0.079 0.000 1.373 70 N CA -0.547 52.590 53.050 0.146 0.000 0.843 70 N CB 1.933 40.541 38.487 0.203 0.000 1.503 70 N HN 0.593 nan 8.380 nan 0.000 0.504 71 S N -0.368 115.371 115.700 0.066 0.000 2.707 71 S HA 0.634 5.104 4.470 -0.000 0.000 0.303 71 S C 0.629 175.253 174.600 0.041 0.000 1.132 71 S CA 0.665 58.891 58.200 0.043 0.000 1.046 71 S CB -0.031 63.189 63.200 0.034 0.000 1.004 71 S HN 1.263 nan 8.310 nan 0.000 0.483 72 G N 4.288 113.110 108.800 0.036 0.000 2.629 72 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.313 72 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.313 72 G C 1.060 175.982 174.900 0.038 0.000 1.217 72 G CA 0.925 46.043 45.100 0.031 0.000 0.994 72 G HN 1.713 nan 8.290 nan 0.000 0.549 73 S N 0.069 115.787 115.700 0.030 0.000 2.524 73 S HA 0.241 4.711 4.470 -0.000 0.000 0.216 73 S C 1.133 175.753 174.600 0.032 0.000 0.987 73 S CA 1.004 59.221 58.200 0.029 0.000 0.909 73 S CB 0.243 63.453 63.200 0.016 0.000 0.781 73 S HN 0.832 nan 8.310 nan 0.000 0.521 74 R N 1.151 121.672 120.500 0.036 0.000 2.404 74 R HA 0.344 4.684 4.340 -0.000 0.000 0.315 74 R C -1.157 175.181 176.300 0.063 0.000 1.032 74 R CA -0.148 55.973 56.100 0.037 0.000 0.992 74 R CB -0.069 30.250 30.300 0.032 0.000 0.959 74 R HN 0.208 nan 8.270 nan 0.000 0.428 75 I N 3.069 123.675 120.570 0.061 0.000 2.525 75 I HA 0.276 4.446 4.170 -0.000 0.000 0.301 75 I C -0.082 176.095 176.117 0.100 0.000 0.992 75 I CA -0.004 61.366 61.300 0.116 0.000 1.162 75 I CB 2.380 40.416 38.000 0.059 0.000 1.332 75 I HN 0.600 nan 8.210 nan 0.000 0.458 76 T N 3.894 118.545 114.554 0.161 0.000 2.876 76 T HA 0.419 4.769 4.350 -0.000 0.000 0.289 76 T C -0.815 173.988 174.700 0.172 0.000 1.014 76 T CA -0.406 61.766 62.100 0.119 0.000 0.986 76 T CB 1.022 69.946 68.868 0.093 0.000 1.021 76 T HN 0.478 nan 8.240 nan 0.000 0.458 77 c N 2.611 121.276 118.600 0.109 0.000 2.405 77 c HA 0.836 5.405 4.570 -0.000 0.000 0.365 77 c C 1.288 175.442 174.090 0.106 0.000 1.233 77 c CA -0.777 55.631 56.329 0.131 0.000 2.230 77 c CB 0.066 42.590 42.510 0.023 0.000 2.443 77 c HN 1.061 nan 8.230 nan 0.000 0.556 78 A N 2.873 125.771 122.820 0.130 0.000 2.313 78 A HA 0.488 4.808 4.320 -0.000 0.000 0.261 78 A C -0.085 177.535 177.584 0.060 0.000 1.090 78 A CA -0.180 51.909 52.037 0.086 0.000 0.807 78 A CB 0.301 19.355 19.000 0.090 0.000 1.055 78 A HN 0.802 nan 8.150 nan 0.000 0.492 79 K N 1.373 121.798 120.400 0.041 0.000 2.312 79 K HA 0.388 4.708 4.320 -0.000 0.000 0.287 79 K C -0.249 176.370 176.600 0.032 0.000 1.062 79 K CA 0.316 56.620 56.287 0.028 0.000 0.934 79 K CB 0.866 33.377 32.500 0.019 0.000 1.027 79 K HN 0.802 nan 8.250 nan 0.000 0.478 80 Q N 0.238 120.055 119.800 0.029 0.000 2.831 80 Q HA 0.207 4.547 4.340 -0.000 0.000 0.322 80 Q C -0.702 175.309 176.000 0.019 0.000 0.923 80 Q CA -1.052 54.772 55.803 0.034 0.000 0.767 80 Q CB 1.094 29.867 28.738 0.058 0.000 1.469 80 Q HN 0.635 nan 8.270 nan 0.000 0.496 81 D N -0.004 120.407 120.400 0.018 0.000 2.354 81 D HA -0.051 4.589 4.640 -0.000 0.000 0.238 81 D C 0.537 176.834 176.300 -0.004 0.000 1.250 81 D CA 0.532 54.536 54.000 0.007 0.000 0.911 81 D CB 0.804 41.609 40.800 0.009 0.000 1.163 81 D HN 0.629 nan 8.370 nan 0.000 0.456 82 S N 0.260 115.952 115.700 -0.013 0.000 2.359 82 S HA -0.209 4.261 4.470 -0.000 0.000 0.224 82 S C 2.185 176.761 174.600 -0.039 0.000 1.035 82 S CA 1.137 59.322 58.200 -0.026 0.000 1.018 82 S CB -1.071 62.113 63.200 -0.026 0.000 0.876 82 S HN 0.701 nan 8.310 nan 0.000 0.448 83 c N 1.886 120.464 118.600 -0.037 0.000 2.413 83 c HA 0.016 4.586 4.570 -0.000 0.000 0.277 83 c C 3.081 177.139 174.090 -0.053 0.000 1.228 83 c CA 1.011 57.308 56.329 -0.053 0.000 1.731 83 c CB -1.323 41.161 42.510 -0.043 0.000 2.042 83 c HN 0.595 nan 8.230 nan 0.000 0.468 84 R N 0.493 120.987 120.500 -0.009 0.000 2.075 84 R HA -0.102 4.237 4.340 -0.000 0.000 0.232 84 R C 2.485 178.759 176.300 -0.043 0.000 1.126 84 R CA 1.532 57.651 56.100 0.032 0.000 0.963 84 R CB -0.365 29.990 30.300 0.092 0.000 0.858 84 R HN 0.472 nan 8.270 nan 0.000 0.435 85 S N 1.337 117.011 115.700 -0.044 0.000 2.363 85 S HA -0.231 4.239 4.470 -0.000 0.000 0.218 85 S C 1.811 176.337 174.600 -0.123 0.000 1.035 85 S CA 1.878 60.036 58.200 -0.070 0.000 1.043 85 S CB -0.269 62.905 63.200 -0.042 0.000 0.986 85 S HN 0.476 nan 8.310 nan 0.000 0.423 86 Q N 0.708 120.442 119.800 -0.110 0.000 2.436 86 Q HA 0.084 4.424 4.340 -0.000 0.000 0.209 86 Q C 1.926 177.822 176.000 -0.173 0.000 0.965 86 Q CA 0.639 56.366 55.803 -0.127 0.000 0.910 86 Q CB -0.331 28.350 28.738 -0.094 0.000 0.980 86 Q HN 0.435 nan 8.270 nan 0.000 0.491 87 L N 0.362 121.454 121.223 -0.218 0.000 2.072 87 L HA -0.050 4.290 4.340 -0.000 0.000 0.205 87 L C 2.272 178.888 176.870 -0.424 0.000 1.079 87 L CA 1.526 56.207 54.840 -0.266 0.000 0.752 87 L CB -0.890 41.038 42.059 -0.218 0.000 0.906 87 L HN 0.480 nan 8.230 nan 0.000 0.436 88 c N 0.082 118.242 118.600 -0.734 0.000 2.429 88 c HA -0.114 4.456 4.570 -0.000 0.000 0.277 88 c C 2.728 176.551 174.090 -0.446 0.000 1.262 88 c CA 0.975 56.703 56.329 -1.002 0.000 1.733 88 c CB -0.896 41.095 42.510 -0.864 0.000 2.010 88 c HN 0.624 nan 8.230 nan 0.000 0.483 89 E N -0.112 119.920 120.200 -0.279 0.000 2.150 89 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 89 E C 2.244 178.753 176.600 -0.151 0.000 0.985 89 E CA 1.319 57.613 56.400 -0.177 0.000 0.814 89 E CB -0.704 28.919 29.700 -0.129 0.000 0.752 89 E HN 0.760 nan 8.360 nan 0.000 0.466 90 c N 1.223 119.745 118.600 -0.131 0.000 2.413 90 c HA -0.132 4.438 4.570 -0.000 0.000 0.277 90 c C 2.128 176.192 174.090 -0.044 0.000 1.265 90 c CA 0.690 56.985 56.329 -0.056 0.000 1.752 90 c CB -0.706 41.826 42.510 0.036 0.000 1.998 90 c HN 0.363 nan 8.230 nan 0.000 0.489 91 D N 0.240 120.570 120.400 -0.117 0.000 2.194 91 D HA -0.065 4.575 4.640 -0.000 0.000 0.204 91 D C 2.144 178.360 176.300 -0.140 0.000 0.964 91 D CA 0.764 54.657 54.000 -0.177 0.000 0.846 91 D CB -0.372 40.357 40.800 -0.118 0.000 0.962 91 D HN 0.498 nan 8.370 nan 0.000 0.490 92 K N 0.872 121.171 120.400 -0.168 0.000 2.009 92 K HA -0.127 4.193 4.320 -0.000 0.000 0.210 92 K C 2.003 178.514 176.600 -0.148 0.000 1.049 92 K CA 1.480 57.675 56.287 -0.154 0.000 0.929 92 K CB -0.102 32.315 32.500 -0.138 0.000 0.714 92 K HN 0.021 nan 8.250 nan 0.000 0.440 93 A N 0.953 123.682 122.820 -0.152 0.000 1.940 93 A HA -0.140 4.179 4.320 -0.000 0.000 0.219 93 A C 2.332 179.753 177.584 -0.273 0.000 1.176 93 A CA 2.024 53.960 52.037 -0.168 0.000 0.631 93 A CB -0.918 18.000 19.000 -0.137 0.000 0.814 93 A HN 0.536 nan 8.150 nan 0.000 0.446 94 A N -0.115 122.482 122.820 -0.372 0.000 1.883 94 A HA 0.116 4.435 4.320 -0.000 0.000 0.217 94 A C 2.512 179.607 177.584 -0.815 0.000 1.186 94 A CA 2.264 53.846 52.037 -0.758 0.000 0.624 94 A CB -1.069 17.406 19.000 -0.874 0.000 0.822 94 A HN 1.135 nan 8.150 nan 0.000 0.444 95 A N -1.379 121.221 122.820 -0.366 0.000 2.015 95 A HA -0.019 4.301 4.320 -0.000 0.000 0.219 95 A C 2.255 179.756 177.584 -0.138 0.000 1.163 95 A CA 2.158 54.080 52.037 -0.193 0.000 0.646 95 A CB -0.979 17.960 19.000 -0.102 0.000 0.806 95 A HN 0.446 nan 8.150 nan 0.000 0.448 96 T N -1.270 113.190 114.554 -0.156 0.000 2.809 96 T HA -0.151 4.198 4.350 -0.000 0.000 0.260 96 T C 2.014 176.666 174.700 -0.079 0.000 1.039 96 T CA 1.357 63.400 62.100 -0.095 0.000 1.141 96 T CB -0.712 68.100 68.868 -0.092 0.000 0.869 96 T HN 0.645 nan 8.240 nan 0.000 0.437 97 c N 1.104 119.619 118.600 -0.143 0.000 2.435 97 c HA -0.026 4.544 4.570 -0.000 0.000 0.279 97 c C 2.325 176.427 174.090 0.020 0.000 1.321 97 c CA 0.231 56.505 56.329 -0.091 0.000 1.752 97 c CB -1.860 40.550 42.510 -0.167 0.000 1.959 97 c HN 0.431 nan 8.230 nan 0.000 0.500 98 F N 1.829 121.675 119.950 -0.174 0.000 2.186 98 F HA 0.088 4.615 4.527 -0.000 0.000 0.299 98 F C 2.613 178.349 175.800 -0.106 0.000 1.090 98 F CA 1.129 58.991 58.000 -0.230 0.000 1.307 98 F CB -1.389 37.285 39.000 -0.543 0.000 1.019 98 F HN 0.317 nan 8.300 nan 0.000 0.489 99 A N -0.001 122.875 122.820 0.093 0.000 1.929 99 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 99 A C 2.396 180.009 177.584 0.049 0.000 1.176 99 A CA 0.837 52.906 52.037 0.053 0.000 0.628 99 A CB -0.318 18.693 19.000 0.018 0.000 0.816 99 A HN 0.098 nan 8.150 nan 0.000 0.444 100 R N 0.680 121.204 120.500 0.039 0.000 2.075 100 R HA -0.018 4.321 4.340 -0.000 0.000 0.232 100 R C 0.624 176.956 176.300 0.053 0.000 1.126 100 R CA 1.135 57.255 56.100 0.033 0.000 0.963 100 R CB -0.903 29.407 30.300 0.017 0.000 0.858 100 R HN 0.547 nan 8.270 nan 0.000 0.435 101 N N 1.363 120.110 118.700 0.078 0.000 2.362 101 N HA -0.024 4.716 4.740 -0.000 0.000 0.204 101 N C 1.204 176.791 175.510 0.127 0.000 1.166 101 N CA 0.042 53.150 53.050 0.097 0.000 0.831 101 N CB 0.371 38.923 38.487 0.110 0.000 1.008 101 N HN 0.260 nan 8.380 nan 0.000 0.472 102 K N 1.046 121.515 120.400 0.115 0.000 2.209 102 K HA -0.107 4.213 4.320 -0.000 0.000 0.204 102 K C 1.848 178.532 176.600 0.139 0.000 1.048 102 K CA 1.354 57.719 56.287 0.130 0.000 0.940 102 K CB 0.105 32.644 32.500 0.065 0.000 0.729 102 K HN 0.206 nan 8.250 nan 0.000 0.451 103 T N -2.888 111.726 114.554 0.100 0.000 2.962 103 T HA -0.057 4.293 4.350 -0.000 0.000 0.270 103 T C 1.641 176.398 174.700 0.096 0.000 1.088 103 T CA 1.502 63.653 62.100 0.084 0.000 1.127 103 T CB -0.163 68.739 68.868 0.057 0.000 0.883 103 T HN 0.034 nan 8.240 nan 0.000 0.493 104 T N 0.312 114.937 114.554 0.117 0.000 3.065 104 T HA 0.182 4.532 4.350 -0.000 0.000 0.252 104 T C 0.184 174.975 174.700 0.151 0.000 1.099 104 T CA -0.457 61.714 62.100 0.119 0.000 1.063 104 T CB -0.456 68.483 68.868 0.117 0.000 0.948 104 T HN 0.543 nan 8.240 nan 0.000 0.506 105 Y N 3.632 123.987 120.300 0.092 0.000 2.810 105 Y HA 0.176 4.726 4.550 -0.000 0.000 0.332 105 Y C 0.250 176.221 175.900 0.118 0.000 1.243 105 Y CA -0.298 57.871 58.100 0.114 0.000 1.537 105 Y CB 0.156 38.613 38.460 -0.006 0.000 1.265 105 Y HN -0.017 nan 8.280 nan 0.000 0.572 106 N N 5.192 123.665 118.700 -0.378 0.000 2.533 106 N HA 0.179 4.919 4.740 -0.000 0.000 0.289 106 N C -0.192 175.012 175.510 -0.510 0.000 1.103 106 N CA -0.629 52.207 53.050 -0.358 0.000 0.877 106 N CB 1.208 39.460 38.487 -0.392 0.000 1.419 106 N HN 0.706 nan 8.380 nan 0.000 0.517 107 K N 1.329 121.543 120.400 -0.311 0.000 2.211 107 K HA -0.131 4.189 4.320 -0.000 0.000 0.204 107 K C 1.435 177.910 176.600 -0.210 0.000 1.047 107 K CA 0.608 56.783 56.287 -0.187 0.000 0.935 107 K CB 0.214 32.697 32.500 -0.028 0.000 0.728 107 K HN 0.393 nan 8.250 nan 0.000 0.452 108 K N 0.856 121.064 120.400 -0.320 0.000 2.059 108 K HA -0.197 4.123 4.320 -0.000 0.000 0.212 108 K C 1.808 178.286 176.600 -0.202 0.000 1.050 108 K CA 1.816 57.921 56.287 -0.302 0.000 0.927 108 K CB -0.192 31.989 32.500 -0.532 0.000 0.714 108 K HN 0.208 nan 8.250 nan 0.000 0.447 109 Y N 0.936 121.009 120.300 -0.378 0.000 2.519 109 Y HA 0.060 4.610 4.550 -0.000 0.000 0.287 109 Y C 2.436 177.891 175.900 -0.742 0.000 1.128 109 Y CA 0.355 58.086 58.100 -0.614 0.000 1.282 109 Y CB -0.721 37.090 38.460 -1.081 0.000 1.027 109 Y HN 0.257 nan 8.280 nan 0.000 0.551 110 Q N -0.220 119.292 119.800 -0.480 0.000 2.133 110 Q HA -0.249 4.091 4.340 -0.000 0.000 0.208 110 Q C 0.409 176.208 176.000 -0.335 0.000 0.991 110 Q CA 2.029 57.639 55.803 -0.323 0.000 0.867 110 Q CB -0.213 28.342 28.738 -0.304 0.000 0.911 110 Q HN 0.539 nan 8.270 nan 0.000 0.417 111 Y N -1.216 119.134 120.300 0.084 0.000 2.681 111 Y HA 0.146 4.696 4.550 -0.000 0.000 0.267 111 Y C -0.788 175.159 175.900 0.079 0.000 1.166 111 Y CA -0.905 57.244 58.100 0.083 0.000 1.209 111 Y CB 0.004 38.463 38.460 -0.002 0.000 1.161 111 Y HN 0.115 nan 8.280 nan 0.000 0.534 112 Y N 1.608 121.954 120.300 0.077 0.000 2.802 112 Y HA 0.040 4.590 4.550 -0.000 0.000 0.351 112 Y C 0.970 176.913 175.900 0.071 0.000 1.237 112 Y CA -0.206 57.941 58.100 0.079 0.000 1.599 112 Y CB 0.084 38.559 38.460 0.024 0.000 1.214 112 Y HN 0.022 nan 8.280 nan 0.000 0.520 113 S N 4.842 120.245 115.700 -0.494 0.000 2.544 113 S HA -0.050 4.420 4.470 -0.000 0.000 0.290 113 S C 0.997 175.240 174.600 -0.594 0.000 1.276 113 S CA -0.399 57.506 58.200 -0.492 0.000 1.075 113 S CB 0.148 62.998 63.200 -0.583 0.000 0.849 113 S HN 0.816 nan 8.310 nan 0.000 0.494 114 N N 4.014 122.546 118.700 -0.280 0.000 2.467 114 N HA 0.061 4.801 4.740 -0.000 0.000 0.184 114 N C 1.119 176.519 175.510 -0.182 0.000 1.106 114 N CA 0.394 53.348 53.050 -0.160 0.000 0.892 114 N CB 0.016 38.464 38.487 -0.064 0.000 0.969 114 N HN 0.618 nan 8.380 nan 0.000 0.454 115 K N -0.265 119.950 120.400 -0.309 0.000 2.442 115 K HA -0.084 4.236 4.320 -0.000 0.000 0.199 115 K C 0.280 176.742 176.600 -0.229 0.000 1.044 115 K CA 0.947 57.061 56.287 -0.288 0.000 0.941 115 K CB -0.136 32.134 32.500 -0.383 0.000 0.759 115 K HN 0.552 nan 8.250 nan 0.000 0.472 116 H N -1.639 117.341 119.070 -0.150 0.000 2.505 116 H HA 0.189 4.745 4.556 -0.000 0.000 0.286 116 H C -0.506 174.878 175.328 0.092 0.000 1.072 116 H CA -0.965 55.049 56.048 -0.058 0.000 1.141 116 H CB 0.389 30.062 29.762 -0.148 0.000 1.550 116 H HN 0.033 nan 8.280 nan 0.000 0.547 117 c N 2.098 120.791 118.600 0.155 0.000 2.225 117 c HA 0.317 4.887 4.570 -0.000 0.000 0.328 117 c C 0.740 174.884 174.090 0.090 0.000 1.187 117 c CA -0.919 55.500 56.329 0.150 0.000 1.665 117 c CB -1.006 41.549 42.510 0.075 0.000 2.253 117 c HN 0.453 nan 8.230 nan 0.000 0.497 118 R N 2.253 122.813 120.500 0.099 0.000 2.298 118 R HA 0.594 4.934 4.340 -0.000 0.000 0.310 118 R C 0.808 177.142 176.300 0.056 0.000 1.068 118 R CA 1.774 57.915 56.100 0.068 0.000 0.957 118 R CB 0.062 30.401 30.300 0.065 0.000 1.003 118 R HN 1.137 nan 8.270 nan 0.000 0.454 119 G N 1.660 110.489 108.800 0.048 0.000 2.428 119 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.202 119 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.202 119 G C -1.201 173.729 174.900 0.051 0.000 1.247 119 G CA -0.406 44.720 45.100 0.045 0.000 1.020 119 G HN 0.779 nan 8.290 nan 0.000 0.529 120 S N 0.363 116.093 115.700 0.050 0.000 2.429 120 S HA 0.494 4.964 4.470 -0.000 0.000 0.292 120 S C 0.409 175.055 174.600 0.077 0.000 1.183 120 S CA 0.602 58.832 58.200 0.050 0.000 1.088 120 S CB 0.668 63.888 63.200 0.035 0.000 1.018 120 S HN 1.054 nan 8.310 nan 0.000 0.511 121 T N 6.096 120.704 114.554 0.091 0.000 2.851 121 T HA 0.187 4.537 4.350 -0.000 0.000 0.298 121 T C -1.342 173.414 174.700 0.093 0.000 0.977 121 T CA -0.886 61.305 62.100 0.151 0.000 1.126 121 T CB 0.815 69.762 68.868 0.131 0.000 0.916 121 T HN 0.360 nan 8.240 nan 0.000 0.529 122 P HA -0.084 nan 4.420 nan 0.000 0.210 122 P C 0.467 177.768 177.300 0.000 0.000 1.191 122 P CA 0.433 63.526 63.100 -0.013 0.000 0.917 122 P CB 0.130 31.773 31.700 -0.094 0.000 0.778 123 R N -0.966 119.534 120.500 -0.000 0.000 1.083 123 R HA -0.154 4.186 4.340 -0.000 0.000 0.424 123 R C -1.044 175.253 176.300 -0.004 0.000 1.365 123 R CA 0.971 57.076 56.100 0.010 0.000 1.384 123 R CB -1.576 28.742 30.300 0.030 0.000 3.781 123 R HN 0.404 nan 8.270 nan 0.000 0.496 124 c N 0.000 118.598 118.600 -0.004 0.000 2.653 124 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 124 c CA 0.000 56.324 56.329 -0.008 0.000 1.963 124 c CB 0.000 42.500 42.510 -0.017 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568