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 1i5n_1_D DATA FIRST_RESID 5 DATA SEQUENCE ISDFYQTFFD EADELLADXE QHLLDLVPES PDAEQLNAIF RAAHSIKGGA DATA SEQUENCE GTFGFTILQE TTHLXENLLD EARRGEXQLN TDIINLFLET KDIXQEQLDA DATA SEQUENCE YKNSEEPDAA SFEYICNALR QLALEAKGE 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.102 176.117 -0.025 0.000 1.063 5 I CA 0.000 61.206 61.300 -0.156 0.000 1.566 5 I CB 0.000 37.730 38.000 -0.449 0.000 1.214 6 S N 1.333 117.049 115.700 0.026 0.000 2.381 6 S HA -0.267 4.207 4.470 0.007 0.000 0.230 6 S C 1.337 176.057 174.600 0.201 0.000 1.052 6 S CA 2.600 60.890 58.200 0.150 0.000 1.068 6 S CB -0.246 63.052 63.200 0.163 0.000 0.918 6 S HN 0.413 nan 8.310 nan 0.000 0.448 7 D N -0.524 119.941 120.400 0.108 0.000 2.323 7 D HA 0.031 4.675 4.640 0.007 0.000 0.209 7 D C 0.820 177.010 176.300 -0.184 0.000 0.973 7 D CA 0.552 54.510 54.000 -0.069 0.000 0.874 7 D CB -0.201 40.443 40.800 -0.261 0.000 0.930 7 D HN 0.525 nan 8.370 nan 0.000 0.521 8 F N -0.295 119.675 119.950 0.032 0.000 2.732 8 F HA 0.149 4.679 4.527 0.006 0.000 0.303 8 F C 1.708 177.560 175.800 0.086 0.000 1.110 8 F CA -0.329 57.714 58.000 0.071 0.000 1.355 8 F CB -0.484 38.547 39.000 0.052 0.000 1.081 8 F HN -0.072 nan 8.300 nan 0.000 0.565 9 Y N 0.096 120.486 120.300 0.149 0.000 2.114 9 Y HA -0.312 4.241 4.550 0.006 0.000 0.284 9 Y C 2.705 178.455 175.900 -0.249 0.000 1.143 9 Y CA 1.422 59.370 58.100 -0.252 0.000 1.135 9 Y CB -0.237 38.197 38.460 -0.043 0.000 0.980 9 Y HN 0.010 nan 8.280 nan 0.000 0.499 10 Q N 0.025 119.960 119.800 0.224 0.000 2.124 10 Q HA -0.148 4.196 4.340 0.007 0.000 0.202 10 Q C 2.011 178.107 176.000 0.160 0.000 0.977 10 Q CA 2.329 58.276 55.803 0.241 0.000 0.850 10 Q CB -0.485 28.360 28.738 0.177 0.000 0.901 10 Q HN 0.332 nan 8.270 nan 0.000 0.429 11 T N 0.035 114.669 114.554 0.134 0.000 2.746 11 T HA -0.128 4.226 4.350 0.007 0.000 0.267 11 T C 1.320 176.114 174.700 0.156 0.000 1.039 11 T CA 1.309 63.496 62.100 0.146 0.000 1.142 11 T CB -0.512 68.473 68.868 0.196 0.000 0.866 11 T HN 0.436 nan 8.240 nan 0.000 0.444 12 F N 0.830 120.764 119.950 -0.026 0.000 2.102 12 F HA -0.042 4.490 4.527 0.008 0.000 0.298 12 F C 1.807 177.587 175.800 -0.032 0.000 1.105 12 F CA 1.314 59.265 58.000 -0.082 0.000 1.239 12 F CB -0.393 38.425 39.000 -0.304 0.000 0.991 12 F HN 0.142 nan 8.300 nan 0.000 0.474 13 F N 0.669 120.571 119.950 -0.080 0.000 2.171 13 F HA -0.241 4.290 4.527 0.006 0.000 0.300 13 F C 2.243 177.948 175.800 -0.158 0.000 1.090 13 F CA 0.881 58.772 58.000 -0.182 0.000 1.293 13 F CB -0.454 38.534 39.000 -0.020 0.000 1.013 13 F HN 0.011 nan 8.300 nan 0.000 0.486 14 D N 0.319 120.780 120.400 0.103 0.000 2.084 14 D HA -0.134 4.510 4.640 0.007 0.000 0.196 14 D C 2.049 178.345 176.300 -0.006 0.000 0.985 14 D CA 1.190 55.219 54.000 0.050 0.000 0.826 14 D CB -0.442 40.396 40.800 0.063 0.000 0.978 14 D HN 0.346 nan 8.370 nan 0.000 0.456 15 E N 0.762 120.948 120.200 -0.024 0.000 2.058 15 E HA -0.142 4.212 4.350 0.007 0.000 0.194 15 E C 2.095 178.634 176.600 -0.101 0.000 0.997 15 E CA 1.079 57.460 56.400 -0.033 0.000 0.801 15 E CB -0.062 29.648 29.700 0.017 0.000 0.746 15 E HN 0.175 nan 8.360 nan 0.000 0.450 16 A N 1.634 124.291 122.820 -0.271 0.000 1.902 16 A HA -0.230 4.094 4.320 0.007 0.000 0.217 16 A C 1.743 179.257 177.584 -0.118 0.000 1.181 16 A CA 1.703 53.571 52.037 -0.280 0.000 0.623 16 A CB -0.397 18.252 19.000 -0.585 0.000 0.818 16 A HN 0.101 nan 8.150 nan 0.000 0.443 17 D N -0.124 120.225 120.400 -0.085 0.000 2.123 17 D HA -0.142 4.502 4.640 0.007 0.000 0.196 17 D C 1.954 178.238 176.300 -0.027 0.000 0.992 17 D CA 1.375 55.351 54.000 -0.040 0.000 0.833 17 D CB -0.205 40.581 40.800 -0.023 0.000 0.954 17 D HN 0.456 nan 8.370 nan 0.000 0.455 18 E N 0.358 120.545 120.200 -0.022 0.000 2.072 18 E HA -0.075 4.279 4.350 0.007 0.000 0.191 18 E C 2.583 179.182 176.600 -0.003 0.000 0.985 18 E CA 0.171 56.565 56.400 -0.009 0.000 0.801 18 E CB -0.332 29.369 29.700 0.000 0.000 0.750 18 E HN 0.357 nan 8.360 nan 0.000 0.452 19 L N 0.592 121.815 121.223 -0.000 0.000 2.042 19 L HA -0.185 4.159 4.340 0.007 0.000 0.210 19 L C 2.597 179.481 176.870 0.024 0.000 1.076 19 L CA 0.899 55.752 54.840 0.022 0.000 0.749 19 L CB -0.415 41.658 42.059 0.023 0.000 0.893 19 L HN 0.114 nan 8.230 nan 0.000 0.432 20 L N -0.797 120.431 121.223 0.008 0.000 2.093 20 L HA -0.164 4.181 4.340 0.007 0.000 0.208 20 L C 2.855 179.729 176.870 0.007 0.000 1.085 20 L CA 1.006 55.855 54.840 0.014 0.000 0.755 20 L CB -0.696 41.367 42.059 0.008 0.000 0.904 20 L HN 0.239 nan 8.230 nan 0.000 0.435 21 A N -0.707 122.109 122.820 -0.007 0.000 1.902 21 A HA -0.125 4.199 4.320 0.007 0.000 0.217 21 A C 1.172 178.731 177.584 -0.042 0.000 1.181 21 A CA 1.020 53.044 52.037 -0.020 0.000 0.623 21 A CB -0.389 18.598 19.000 -0.023 0.000 0.818 21 A HN 0.282 nan 8.150 nan 0.000 0.443 25 Q N 0.464 120.226 119.800 -0.062 0.000 2.084 25 Q HA -0.140 4.204 4.340 0.007 0.000 0.202 25 Q C 1.781 177.750 176.000 -0.052 0.000 0.978 25 Q CA 1.714 57.463 55.803 -0.090 0.000 0.844 25 Q CB -0.352 28.280 28.738 -0.176 0.000 0.898 25 Q HN 0.490 nan 8.270 nan 0.000 0.426 26 H N 0.317 119.395 119.070 0.014 0.000 2.353 26 H HA -0.046 4.513 4.556 0.006 0.000 0.300 26 H C 2.289 177.625 175.328 0.015 0.000 1.090 26 H CA 0.942 56.997 56.048 0.011 0.000 1.327 26 H CB -0.250 29.515 29.762 0.004 0.000 1.383 26 H HN 0.176 nan 8.280 nan 0.000 0.508 27 L N 0.190 121.498 121.223 0.142 0.000 2.046 27 L HA -0.165 4.179 4.340 0.007 0.000 0.208 27 L C 2.524 179.451 176.870 0.094 0.000 1.077 27 L CA 0.758 55.661 54.840 0.105 0.000 0.747 27 L CB -0.370 41.752 42.059 0.105 0.000 0.896 27 L HN 0.161 nan 8.230 nan 0.000 0.432 28 L N -0.721 120.545 121.223 0.072 0.000 2.217 28 L HA -0.161 4.183 4.340 0.007 0.000 0.211 28 L C 1.662 178.565 176.870 0.054 0.000 1.107 28 L CA 0.651 55.524 54.840 0.055 0.000 0.783 28 L CB -0.436 41.644 42.059 0.034 0.000 0.919 28 L HN 0.240 nan 8.230 nan 0.000 0.442 29 D N -0.173 120.265 120.400 0.064 0.000 2.347 29 D HA 0.094 4.738 4.640 0.007 0.000 0.213 29 D C 0.912 177.251 176.300 0.066 0.000 0.985 29 D CA 0.332 54.370 54.000 0.063 0.000 0.879 29 D CB 0.138 40.987 40.800 0.081 0.000 0.919 29 D HN 0.170 nan 8.370 nan 0.000 0.526 30 L N 1.123 122.390 121.223 0.073 0.000 2.490 30 L HA 0.056 4.400 4.340 0.007 0.000 0.274 30 L C 0.048 176.952 176.870 0.058 0.000 1.201 30 L CA -0.146 54.734 54.840 0.066 0.000 0.869 30 L CB 0.981 43.087 42.059 0.078 0.000 1.123 30 L HN -0.252 nan 8.230 nan 0.000 0.484 31 V N 5.437 125.380 119.914 0.049 0.000 2.318 31 V HA 0.131 4.255 4.120 0.007 0.000 0.271 31 V C -1.421 174.700 176.094 0.045 0.000 1.030 31 V CA -1.225 61.100 62.300 0.042 0.000 0.844 31 V CB 1.049 32.892 31.823 0.033 0.000 1.015 31 V HN 0.657 nan 8.190 nan 0.000 0.460 32 P HA -0.234 nan 4.420 nan 0.000 0.217 32 P C 1.746 179.071 177.300 0.041 0.000 1.162 32 P CA 2.397 65.527 63.100 0.050 0.000 0.901 32 P CB 0.324 32.050 31.700 0.043 0.000 0.793 33 E N -0.447 119.772 120.200 0.032 0.000 2.153 33 E HA -0.107 4.247 4.350 0.007 0.000 0.194 33 E C 1.173 177.788 176.600 0.024 0.000 0.988 33 E CA 1.536 57.951 56.400 0.025 0.000 0.811 33 E CB -1.013 28.699 29.700 0.020 0.000 0.746 33 E HN 0.471 nan 8.360 nan 0.000 0.466 34 S N -0.035 115.681 115.700 0.026 0.000 2.488 34 S HA 0.409 4.883 4.470 0.007 0.000 0.151 34 S C -2.951 171.664 174.600 0.024 0.000 1.401 34 S CA -1.006 57.207 58.200 0.022 0.000 1.221 34 S CB 1.120 64.331 63.200 0.017 0.000 1.407 34 S HN 0.234 nan 8.310 nan 0.000 0.406 35 P HA 0.175 nan 4.420 nan 0.000 0.267 35 P C -0.551 176.759 177.300 0.016 0.000 1.205 35 P CA 0.221 63.339 63.100 0.030 0.000 0.765 35 P CB 0.553 32.278 31.700 0.041 0.000 0.828 36 D N 2.545 122.952 120.400 0.012 0.000 2.383 36 D HA 0.173 4.817 4.640 0.007 0.000 0.252 36 D C 1.400 177.691 176.300 -0.014 0.000 1.166 36 D CA -0.077 53.923 54.000 0.001 0.000 0.879 36 D CB 1.034 41.836 40.800 0.004 0.000 1.164 36 D HN 0.333 nan 8.370 nan 0.000 0.462 37 A N 4.354 127.162 122.820 -0.019 0.000 1.940 37 A HA -0.205 4.119 4.320 0.007 0.000 0.219 37 A C 1.837 179.392 177.584 -0.048 0.000 1.176 37 A CA 1.466 53.483 52.037 -0.033 0.000 0.631 37 A CB -0.476 18.504 19.000 -0.034 0.000 0.814 37 A HN 0.786 nan 8.150 nan 0.000 0.446 38 E N -0.685 119.488 120.200 -0.045 0.000 2.150 38 E HA -0.177 4.177 4.350 0.007 0.000 0.193 38 E C 2.194 178.732 176.600 -0.103 0.000 0.985 38 E CA 0.935 57.298 56.400 -0.061 0.000 0.814 38 E CB -0.107 29.568 29.700 -0.042 0.000 0.752 38 E HN 0.553 nan 8.360 nan 0.000 0.466 39 Q N 0.560 120.304 119.800 -0.094 0.000 2.046 39 Q HA -0.081 4.263 4.340 0.007 0.000 0.200 39 Q C 2.431 178.335 176.000 -0.160 0.000 0.975 39 Q CA 0.957 56.669 55.803 -0.152 0.000 0.836 39 Q CB -0.288 28.423 28.738 -0.046 0.000 0.896 39 Q HN 0.358 nan 8.270 nan 0.000 0.428 40 L N 1.198 122.370 121.223 -0.085 0.000 2.079 40 L HA -0.221 4.123 4.340 0.007 0.000 0.210 40 L C 2.011 178.856 176.870 -0.041 0.000 1.081 40 L CA 0.905 55.706 54.840 -0.065 0.000 0.752 40 L CB -0.490 41.544 42.059 -0.041 0.000 0.896 40 L HN 0.220 nan 8.230 nan 0.000 0.433 41 N N 0.255 118.918 118.700 -0.060 0.000 2.120 41 N HA -0.152 4.592 4.740 0.007 0.000 0.188 41 N C 1.875 177.386 175.510 0.002 0.000 1.024 41 N CA 1.556 54.586 53.050 -0.033 0.000 0.852 41 N CB -0.299 38.150 38.487 -0.064 0.000 1.003 41 N HN 0.320 nan 8.380 nan 0.000 0.424 42 A N 1.005 123.759 122.820 -0.110 0.000 1.902 42 A HA -0.042 4.282 4.320 0.007 0.000 0.217 42 A C 2.332 179.868 177.584 -0.079 0.000 1.181 42 A CA 0.870 52.811 52.037 -0.161 0.000 0.623 42 A CB -0.590 18.102 19.000 -0.513 0.000 0.818 42 A HN 0.208 nan 8.150 nan 0.000 0.443 43 I N -2.054 118.461 120.570 -0.092 0.000 2.252 43 I HA -0.193 3.981 4.170 0.007 0.000 0.245 43 I C 2.315 178.443 176.117 0.019 0.000 1.102 43 I CA 1.401 62.688 61.300 -0.022 0.000 1.385 43 I CB -0.318 37.632 38.000 -0.082 0.000 1.064 43 I HN 0.428 nan 8.210 nan 0.000 0.414 44 F N 1.759 121.663 119.950 -0.078 0.000 2.134 44 F HA -0.218 4.312 4.527 0.005 0.000 0.299 44 F C 2.724 178.545 175.800 0.034 0.000 1.097 44 F CA 1.642 59.624 58.000 -0.029 0.000 1.264 44 F CB -0.293 38.680 39.000 -0.045 0.000 1.001 44 F HN -0.156 nan 8.300 nan 0.000 0.479 45 R N 0.286 120.944 120.500 0.262 0.000 2.081 45 R HA -0.147 4.197 4.340 0.007 0.000 0.235 45 R C 2.333 178.703 176.300 0.117 0.000 1.131 45 R CA 1.270 57.496 56.100 0.209 0.000 0.960 45 R CB -0.616 29.778 30.300 0.157 0.000 0.856 45 R HN 0.387 nan 8.270 nan 0.000 0.436 46 A N 0.795 123.660 122.820 0.075 0.000 1.877 46 A HA -0.107 4.218 4.320 0.007 0.000 0.216 46 A C 2.370 179.972 177.584 0.030 0.000 1.186 46 A CA 1.702 53.778 52.037 0.064 0.000 0.620 46 A CB -0.831 18.212 19.000 0.073 0.000 0.822 46 A HN 0.526 nan 8.150 nan 0.000 0.443 47 A N -1.077 121.723 122.820 -0.033 0.000 1.902 47 A HA -0.203 4.121 4.320 0.007 0.000 0.217 47 A C 2.037 179.570 177.584 -0.086 0.000 1.181 47 A CA 2.208 54.203 52.037 -0.071 0.000 0.623 47 A CB -0.902 18.001 19.000 -0.161 0.000 0.818 47 A HN 0.764 nan 8.150 nan 0.000 0.443 48 H N 0.037 118.954 119.070 -0.255 0.000 2.353 48 H HA -0.053 4.507 4.556 0.006 0.000 0.300 48 H C 2.311 177.622 175.328 -0.029 0.000 1.090 48 H CA 1.965 57.900 56.048 -0.189 0.000 1.327 48 H CB -0.079 29.587 29.762 -0.161 0.000 1.383 48 H HN 0.408 nan 8.280 nan 0.000 0.508 49 S N -0.297 115.421 115.700 0.029 0.000 2.368 49 S HA -0.109 4.365 4.470 0.007 0.000 0.225 49 S C 2.290 176.944 174.600 0.090 0.000 1.030 49 S CA 1.343 59.569 58.200 0.044 0.000 0.999 49 S CB -0.200 63.064 63.200 0.107 0.000 0.844 49 S HN 0.386 nan 8.310 nan 0.000 0.459 50 I N 1.422 122.065 120.570 0.123 0.000 2.226 50 I HA -0.194 3.981 4.170 0.007 0.000 0.245 50 I C 2.533 178.782 176.117 0.220 0.000 1.100 50 I CA 1.129 62.580 61.300 0.252 0.000 1.374 50 I CB -0.254 37.851 38.000 0.175 0.000 1.057 50 I HN 0.240 nan 8.210 nan 0.000 0.413 51 K N 1.143 121.577 120.400 0.057 0.000 2.063 51 K HA -0.181 4.143 4.320 0.007 0.000 0.208 51 K C 2.113 178.676 176.600 -0.061 0.000 1.048 51 K CA 1.685 57.974 56.287 0.003 0.000 0.928 51 K CB -0.375 32.067 32.500 -0.095 0.000 0.713 51 K HN 0.396 nan 8.250 nan 0.000 0.442 52 G N 0.026 108.740 108.800 -0.143 0.000 2.421 52 G HA2 -0.220 3.744 3.960 0.007 0.000 0.216 52 G HA3 -0.220 3.744 3.960 0.007 0.000 0.216 52 G C 1.536 176.346 174.900 -0.151 0.000 1.171 52 G CA 0.933 45.930 45.100 -0.171 0.000 0.775 52 G HN 0.488 nan 8.290 nan 0.000 0.543 53 G N 1.047 109.806 108.800 -0.069 0.000 2.422 53 G HA2 0.062 4.026 3.960 0.007 0.000 0.218 53 G HA3 0.062 4.026 3.960 0.007 0.000 0.218 53 G C 2.061 176.740 174.900 -0.369 0.000 1.146 53 G CA 1.510 46.413 45.100 -0.329 0.000 0.769 53 G HN 0.649 nan 8.290 nan 0.000 0.547 54 A N 0.998 123.789 122.820 -0.049 0.000 1.892 54 A HA 0.075 4.399 4.320 0.007 0.000 0.218 54 A C 2.722 180.229 177.584 -0.128 0.000 1.188 54 A CA 2.284 54.362 52.037 0.068 0.000 0.631 54 A CB -1.170 17.968 19.000 0.230 0.000 0.822 54 A HN 0.552 nan 8.150 nan 0.000 0.447 55 G N -1.333 107.383 108.800 -0.140 0.000 2.418 55 G HA2 -0.135 3.829 3.960 0.007 0.000 0.217 55 G HA3 -0.135 3.829 3.960 0.007 0.000 0.217 55 G C 1.568 176.290 174.900 -0.296 0.000 1.158 55 G CA 1.656 46.650 45.100 -0.177 0.000 0.771 55 G HN 0.449 nan 8.290 nan 0.000 0.545 56 T N 1.011 115.318 114.554 -0.410 0.000 2.684 56 T HA -0.097 4.257 4.350 0.007 0.000 0.267 56 T C 1.815 176.041 174.700 -0.790 0.000 1.036 56 T CA 1.060 62.790 62.100 -0.616 0.000 1.148 56 T CB -0.325 68.056 68.868 -0.812 0.000 0.863 56 T HN 0.277 nan 8.240 nan 0.000 0.436 57 F N 0.763 120.260 119.950 -0.755 0.000 2.797 57 F HA 0.379 4.910 4.527 0.007 0.000 0.302 57 F C 1.830 177.122 175.800 -0.847 0.000 1.130 57 F CA -0.070 57.353 58.000 -0.961 0.000 1.387 57 F CB -0.259 37.752 39.000 -1.648 0.000 1.107 57 F HN 0.294 nan 8.300 nan 0.000 0.577 58 G N 0.584 109.135 108.800 -0.416 0.000 2.176 58 G HA2 -0.329 3.635 3.960 0.007 0.000 0.252 58 G HA3 -0.329 3.635 3.960 0.007 0.000 0.252 58 G C 0.158 175.017 174.900 -0.068 0.000 1.024 58 G CA -0.477 44.503 45.100 -0.199 0.000 0.755 58 G HN 0.421 nan 8.290 nan 0.000 0.507 59 F N 1.872 121.740 119.950 -0.137 0.000 2.652 59 F HA 0.182 4.713 4.527 0.006 0.000 0.352 59 F C 2.128 177.930 175.800 0.004 0.000 1.259 59 F CA -0.180 57.668 58.000 -0.254 0.000 1.249 59 F CB 0.224 38.936 39.000 -0.480 0.000 1.628 59 F HN 0.112 nan 8.300 nan 0.000 0.654 60 T N 1.503 116.181 114.554 0.206 0.000 2.635 60 T HA -0.262 4.092 4.350 0.007 0.000 0.267 60 T C 2.098 176.841 174.700 0.071 0.000 1.040 60 T CA 1.478 63.650 62.100 0.121 0.000 1.156 60 T CB -0.086 68.828 68.868 0.077 0.000 0.863 60 T HN 0.466 nan 8.240 nan 0.000 0.430 61 I N 0.360 120.911 120.570 -0.031 0.000 2.226 61 I HA -0.129 4.045 4.170 0.007 0.000 0.245 61 I C 2.322 178.429 176.117 -0.017 0.000 1.100 61 I CA 0.880 61.934 61.300 -0.411 0.000 1.374 61 I CB -0.305 37.338 38.000 -0.595 0.000 1.057 61 I HN 0.151 nan 8.210 nan 0.000 0.413 62 L N 0.393 121.755 121.223 0.233 0.000 2.109 62 L HA -0.203 4.141 4.340 0.007 0.000 0.207 62 L C 2.468 179.498 176.870 0.265 0.000 1.086 62 L CA 1.712 56.731 54.840 0.297 0.000 0.760 62 L CB -0.726 41.608 42.059 0.457 0.000 0.910 62 L HN 0.238 nan 8.230 nan 0.000 0.437 63 Q N -0.488 119.456 119.800 0.240 0.000 2.050 63 Q HA -0.292 4.052 4.340 0.007 0.000 0.202 63 Q C 2.189 178.323 176.000 0.224 0.000 0.980 63 Q CA 2.160 58.075 55.803 0.187 0.000 0.840 63 Q CB -0.123 28.690 28.738 0.125 0.000 0.898 63 Q HN 0.722 nan 8.270 nan 0.000 0.424 64 E N -0.857 119.506 120.200 0.272 0.000 2.072 64 E HA -0.150 4.204 4.350 0.007 0.000 0.191 64 E C 1.750 178.551 176.600 0.334 0.000 0.985 64 E CA 1.679 58.283 56.400 0.341 0.000 0.801 64 E CB 0.038 30.002 29.700 0.439 0.000 0.750 64 E HN 0.320 nan 8.360 nan 0.000 0.452 65 T N 0.110 114.899 114.554 0.391 0.000 2.684 65 T HA -0.209 4.145 4.350 0.007 0.000 0.267 65 T C 2.066 176.893 174.700 0.212 0.000 1.036 65 T CA 2.152 64.435 62.100 0.306 0.000 1.148 65 T CB -0.758 68.308 68.868 0.329 0.000 0.863 65 T HN 0.499 nan 8.240 nan 0.000 0.436 66 T N 0.035 114.713 114.554 0.207 0.000 2.821 66 T HA -0.162 4.192 4.350 0.007 0.000 0.267 66 T C 1.774 176.573 174.700 0.166 0.000 1.046 66 T CA 1.495 63.685 62.100 0.151 0.000 1.139 66 T CB -0.748 68.193 68.868 0.123 0.000 0.871 66 T HN 0.657 nan 8.240 nan 0.000 0.454 67 H N 0.762 119.879 119.070 0.079 0.000 2.321 67 H HA 0.105 4.665 4.556 0.006 0.000 0.300 67 H C 1.010 176.386 175.328 0.081 0.000 1.087 67 H CA 0.475 56.565 56.048 0.071 0.000 1.319 67 H CB -0.193 29.620 29.762 0.085 0.000 1.379 67 H HN 0.294 nan 8.280 nan 0.000 0.501 71 N N 1.363 120.193 118.700 0.215 0.000 2.104 71 N HA -0.169 4.576 4.740 0.007 0.000 0.190 71 N C 1.865 177.478 175.510 0.172 0.000 1.024 71 N CA 1.223 54.372 53.050 0.165 0.000 0.853 71 N CB 0.075 38.582 38.487 0.033 0.000 1.008 71 N HN -0.026 nan 8.380 nan 0.000 0.424 72 L N 1.245 122.585 121.223 0.194 0.000 2.109 72 L HA 0.005 4.349 4.340 0.007 0.000 0.207 72 L C 1.830 178.910 176.870 0.349 0.000 1.086 72 L CA 1.200 56.182 54.840 0.237 0.000 0.760 72 L CB -0.386 41.819 42.059 0.244 0.000 0.910 72 L HN 0.172 nan 8.230 nan 0.000 0.437 73 L N -0.722 120.716 121.223 0.358 0.000 2.083 73 L HA -0.216 4.128 4.340 0.007 0.000 0.209 73 L C 2.186 179.184 176.870 0.213 0.000 1.083 73 L CA 1.270 56.258 54.840 0.246 0.000 0.752 73 L CB -0.714 41.436 42.059 0.152 0.000 0.899 73 L HN 0.265 nan 8.230 nan 0.000 0.433 74 D N -0.392 120.149 120.400 0.235 0.000 2.178 74 D HA -0.161 4.483 4.640 0.007 0.000 0.201 74 D C 2.173 178.519 176.300 0.076 0.000 0.980 74 D CA 0.801 54.865 54.000 0.107 0.000 0.842 74 D CB 0.055 40.928 40.800 0.122 0.000 0.948 74 D HN 0.239 nan 8.370 nan 0.000 0.472 75 E N 0.437 120.703 120.200 0.110 0.000 2.110 75 E HA -0.116 4.238 4.350 0.007 0.000 0.193 75 E C 1.952 178.597 176.600 0.075 0.000 0.988 75 E CA 0.706 57.154 56.400 0.080 0.000 0.804 75 E CB -0.136 29.614 29.700 0.083 0.000 0.745 75 E HN 0.238 nan 8.360 nan 0.000 0.458 76 A N 0.938 123.824 122.820 0.110 0.000 1.930 76 A HA -0.074 4.251 4.320 0.007 0.000 0.215 76 A C 2.126 179.738 177.584 0.047 0.000 1.176 76 A CA 0.711 52.806 52.037 0.097 0.000 0.632 76 A CB -0.209 18.887 19.000 0.159 0.000 0.819 76 A HN 0.065 nan 8.150 nan 0.000 0.445 77 R N -0.421 120.093 120.500 0.023 0.000 2.115 77 R HA -0.027 4.317 4.340 0.007 0.000 0.230 77 R C 1.967 178.249 176.300 -0.030 0.000 1.111 77 R CA 1.241 57.324 56.100 -0.027 0.000 0.976 77 R CB -0.199 30.046 30.300 -0.093 0.000 0.870 77 R HN 0.456 nan 8.270 nan 0.000 0.445 78 R N -0.430 120.060 120.500 -0.016 0.000 2.299 78 R HA 0.056 4.400 4.340 0.007 0.000 0.197 78 R C 1.060 177.359 176.300 -0.003 0.000 0.971 78 R CA 0.587 56.677 56.100 -0.016 0.000 1.030 78 R CB 0.315 30.610 30.300 -0.008 0.000 0.932 78 R HN 0.367 nan 8.270 nan 0.000 0.477 79 G N 1.395 110.200 108.800 0.008 0.000 2.143 79 G HA2 -0.293 3.671 3.960 0.007 0.000 0.248 79 G HA3 -0.293 3.671 3.960 0.007 0.000 0.248 79 G C -0.104 174.804 174.900 0.014 0.000 0.991 79 G CA 0.202 45.309 45.100 0.011 0.000 0.689 79 G HN 0.385 nan 8.290 nan 0.000 0.522 83 L N 2.598 123.857 121.223 0.060 0.000 2.436 83 L HA 0.420 4.764 4.340 0.007 0.000 0.265 83 L C 0.389 177.289 176.870 0.049 0.000 1.168 83 L CA -0.124 54.761 54.840 0.075 0.000 0.815 83 L CB 0.480 42.607 42.059 0.112 0.000 1.109 83 L HN 0.769 nan 8.230 nan 0.000 0.462 84 N N -2.331 116.393 118.700 0.041 0.000 2.853 84 N HA 0.208 4.952 4.740 0.007 0.000 0.258 84 N C 0.279 175.808 175.510 0.031 0.000 1.444 84 N CA -0.250 52.817 53.050 0.028 0.000 0.837 84 N CB 0.723 39.216 38.487 0.011 0.000 1.489 84 N HN 0.498 nan 8.380 nan 0.000 0.529 85 T N -3.527 111.043 114.554 0.027 0.000 2.759 85 T HA -0.185 4.169 4.350 0.007 0.000 0.269 85 T C 0.795 175.505 174.700 0.018 0.000 1.042 85 T CA 1.621 63.739 62.100 0.030 0.000 1.140 85 T CB -0.587 68.296 68.868 0.025 0.000 0.864 85 T HN 0.486 nan 8.240 nan 0.000 0.455 86 D N 1.407 121.807 120.400 -0.000 0.000 2.123 86 D HA -0.014 4.630 4.640 0.007 0.000 0.196 86 D C 2.141 178.408 176.300 -0.055 0.000 0.992 86 D CA 1.148 55.137 54.000 -0.018 0.000 0.833 86 D CB -0.218 40.568 40.800 -0.023 0.000 0.954 86 D HN 0.470 nan 8.370 nan 0.000 0.455 87 I N 0.730 121.253 120.570 -0.077 0.000 2.353 87 I HA -0.171 4.004 4.170 0.007 0.000 0.248 87 I C 2.417 178.418 176.117 -0.193 0.000 1.119 87 I CA 0.544 61.723 61.300 -0.201 0.000 1.417 87 I CB -0.072 37.827 38.000 -0.170 0.000 1.078 87 I HN -0.068 nan 8.210 nan 0.000 0.421 88 I N 0.921 121.509 120.570 0.030 0.000 2.394 88 I HA -0.247 3.927 4.170 0.007 0.000 0.251 88 I C 2.051 178.249 176.117 0.135 0.000 1.136 88 I CA 1.055 62.467 61.300 0.186 0.000 1.425 88 I CB -0.442 37.655 38.000 0.162 0.000 1.079 88 I HN 0.297 nan 8.210 nan 0.000 0.425 89 N N 0.712 119.444 118.700 0.053 0.000 2.270 89 N HA -0.130 4.614 4.740 0.007 0.000 0.181 89 N C 1.795 177.330 175.510 0.043 0.000 1.016 89 N CA 0.969 54.050 53.050 0.052 0.000 0.870 89 N CB -0.259 38.246 38.487 0.031 0.000 0.979 89 N HN 0.218 nan 8.380 nan 0.000 0.431 90 L N 0.059 121.261 121.223 -0.035 0.000 2.093 90 L HA 0.050 4.394 4.340 0.007 0.000 0.208 90 L C 1.836 178.709 176.870 0.005 0.000 1.085 90 L CA 1.311 56.111 54.840 -0.066 0.000 0.755 90 L CB -0.653 41.277 42.059 -0.215 0.000 0.904 90 L HN 0.042 nan 8.230 nan 0.000 0.435 91 F N -1.108 118.870 119.950 0.047 0.000 2.134 91 F HA -0.242 4.289 4.527 0.007 0.000 0.299 91 F C 2.239 178.072 175.800 0.055 0.000 1.097 91 F CA 0.920 58.951 58.000 0.051 0.000 1.264 91 F CB -0.211 38.822 39.000 0.054 0.000 1.001 91 F HN 0.040 nan 8.300 nan 0.000 0.479 92 L N -0.009 121.360 121.223 0.243 0.000 2.046 92 L HA -0.231 4.113 4.340 0.007 0.000 0.208 92 L C 2.441 179.385 176.870 0.123 0.000 1.077 92 L CA 1.550 56.481 54.840 0.152 0.000 0.747 92 L CB -0.578 41.548 42.059 0.113 0.000 0.896 92 L HN 0.174 nan 8.230 nan 0.000 0.432 93 E N -0.465 119.806 120.200 0.119 0.000 2.153 93 E HA -0.201 4.153 4.350 0.007 0.000 0.194 93 E C 1.901 178.581 176.600 0.133 0.000 0.988 93 E CA 1.643 58.112 56.400 0.114 0.000 0.811 93 E CB 0.122 29.900 29.700 0.130 0.000 0.746 93 E HN 0.402 nan 8.360 nan 0.000 0.466 94 T N 1.228 115.874 114.554 0.153 0.000 2.746 94 T HA -0.151 4.203 4.350 0.007 0.000 0.267 94 T C 1.749 176.530 174.700 0.134 0.000 1.039 94 T CA 1.228 63.422 62.100 0.157 0.000 1.142 94 T CB -0.154 68.831 68.868 0.195 0.000 0.866 94 T HN 0.086 nan 8.240 nan 0.000 0.444 95 K N 1.233 121.710 120.400 0.128 0.000 2.057 95 K HA -0.178 4.146 4.320 0.007 0.000 0.207 95 K C 1.590 178.231 176.600 0.069 0.000 1.049 95 K CA 1.603 57.946 56.287 0.093 0.000 0.931 95 K CB -0.413 32.137 32.500 0.083 0.000 0.714 95 K HN 0.226 nan 8.250 nan 0.000 0.440 96 D N 1.042 121.482 120.400 0.067 0.000 2.117 96 D HA -0.054 4.590 4.640 0.007 0.000 0.197 96 D C 1.383 177.707 176.300 0.040 0.000 0.987 96 D CA 0.627 54.653 54.000 0.043 0.000 0.829 96 D CB -0.118 40.706 40.800 0.039 0.000 0.961 96 D HN 0.234 nan 8.370 nan 0.000 0.460 100 E N 0.902 121.070 120.200 -0.053 0.000 2.153 100 E HA -0.146 4.209 4.350 0.007 0.000 0.194 100 E C 1.480 177.984 176.600 -0.160 0.000 0.988 100 E CA 1.445 57.789 56.400 -0.093 0.000 0.811 100 E CB 0.163 29.824 29.700 -0.065 0.000 0.746 100 E HN 0.544 nan 8.360 nan 0.000 0.466 101 Q N 0.172 119.883 119.800 -0.150 0.000 2.046 101 Q HA -0.059 4.285 4.340 0.007 0.000 0.200 101 Q C 2.466 178.239 176.000 -0.380 0.000 0.975 101 Q CA 0.895 56.521 55.803 -0.296 0.000 0.836 101 Q CB -0.089 28.561 28.738 -0.147 0.000 0.896 101 Q HN 0.236 nan 8.270 nan 0.000 0.428 102 L N 0.705 121.855 121.223 -0.121 0.000 2.083 102 L HA -0.230 4.114 4.340 0.007 0.000 0.209 102 L C 1.738 178.440 176.870 -0.279 0.000 1.083 102 L CA 0.930 55.745 54.840 -0.043 0.000 0.752 102 L CB -0.319 41.755 42.059 0.025 0.000 0.899 102 L HN 0.223 nan 8.230 nan 0.000 0.433 103 D N -0.017 120.226 120.400 -0.262 0.000 2.144 103 D HA -0.150 4.494 4.640 0.007 0.000 0.199 103 D C 2.202 178.309 176.300 -0.322 0.000 0.984 103 D CA 1.406 55.233 54.000 -0.289 0.000 0.834 103 D CB -0.058 40.625 40.800 -0.195 0.000 0.955 103 D HN 0.319 nan 8.370 nan 0.000 0.465 104 A N 0.185 122.801 122.820 -0.341 0.000 1.858 104 A HA -0.212 4.112 4.320 0.007 0.000 0.216 104 A C 2.153 179.541 177.584 -0.326 0.000 1.190 104 A CA 1.244 53.075 52.037 -0.343 0.000 0.617 104 A CB -1.305 17.436 19.000 -0.432 0.000 0.827 104 A HN 0.320 nan 8.150 nan 0.000 0.443 105 Y N -0.214 119.874 120.300 -0.353 0.000 2.151 105 Y HA -0.277 4.277 4.550 0.006 0.000 0.284 105 Y C 2.561 178.212 175.900 -0.415 0.000 1.166 105 Y CA 1.747 59.617 58.100 -0.384 0.000 1.163 105 Y CB -0.140 37.920 38.460 -0.667 0.000 0.974 105 Y HN 0.277 nan 8.280 nan 0.000 0.511 106 K N 0.443 120.470 120.400 -0.621 0.000 2.103 106 K HA -0.182 4.142 4.320 0.007 0.000 0.207 106 K C 0.887 177.274 176.600 -0.355 0.000 1.048 106 K CA 1.521 57.288 56.287 -0.867 0.000 0.930 106 K CB -0.138 31.773 32.500 -0.982 0.000 0.716 106 K HN 0.349 nan 8.250 nan 0.000 0.444 107 N N 0.569 119.113 118.700 -0.260 0.000 2.276 107 N HA 0.017 4.761 4.740 0.007 0.000 0.212 107 N C -0.773 174.673 175.510 -0.107 0.000 1.127 107 N CA 0.222 53.176 53.050 -0.159 0.000 0.834 107 N CB 0.852 39.250 38.487 -0.148 0.000 1.014 107 N HN -0.004 nan 8.380 nan 0.000 0.491 108 S N 0.843 116.489 115.700 -0.089 0.000 3.614 108 S HA -0.172 4.303 4.470 0.007 0.000 0.360 108 S C -0.129 174.448 174.600 -0.039 0.000 1.023 108 S CA 0.929 59.108 58.200 -0.035 0.000 1.114 108 S CB -1.139 62.044 63.200 -0.028 0.000 0.907 108 S HN 0.527 nan 8.310 nan 0.000 0.470 109 E N 0.338 120.493 120.200 -0.075 0.000 2.299 109 E HA 0.417 4.772 4.350 0.007 0.000 0.265 109 E C -0.446 176.083 176.600 -0.118 0.000 0.911 109 E CA -1.067 55.280 56.400 -0.088 0.000 0.789 109 E CB 0.802 30.433 29.700 -0.114 0.000 1.246 109 E HN 0.057 nan 8.360 nan 0.000 0.427 110 E N 2.921 123.060 120.200 -0.101 0.000 2.289 110 E HA 0.183 4.537 4.350 0.007 0.000 0.278 110 E C -2.076 174.405 176.600 -0.198 0.000 1.032 110 E CA -1.933 54.395 56.400 -0.120 0.000 0.854 110 E CB 0.224 29.888 29.700 -0.060 0.000 1.046 110 E HN 0.276 nan 8.360 nan 0.000 0.409 111 P HA 0.014 nan 4.420 nan 0.000 0.270 111 P C -0.316 176.888 177.300 -0.161 0.000 1.223 111 P CA -0.277 62.628 63.100 -0.324 0.000 0.785 111 P CB 0.592 31.996 31.700 -0.493 0.000 0.923 112 D N 0.456 120.794 120.400 -0.103 0.000 2.363 112 D HA 0.214 4.858 4.640 0.007 0.000 0.263 112 D C 1.381 177.711 176.300 0.049 0.000 1.258 112 D CA 0.015 54.000 54.000 -0.026 0.000 0.907 112 D CB 0.412 41.204 40.800 -0.014 0.000 1.107 112 D HN 0.312 nan 8.370 nan 0.000 0.495 113 A N 4.154 127.011 122.820 0.062 0.000 1.902 113 A HA -0.095 4.229 4.320 0.007 0.000 0.217 113 A C 2.174 179.870 177.584 0.187 0.000 1.181 113 A CA 1.739 53.866 52.037 0.149 0.000 0.623 113 A CB -0.788 18.277 19.000 0.108 0.000 0.818 113 A HN 0.683 nan 8.150 nan 0.000 0.443 114 A N -0.573 122.315 122.820 0.114 0.000 1.902 114 A HA -0.058 4.266 4.320 0.007 0.000 0.217 114 A C 2.442 180.111 177.584 0.143 0.000 1.181 114 A CA 2.070 54.169 52.037 0.102 0.000 0.623 114 A CB -0.809 18.221 19.000 0.050 0.000 0.818 114 A HN 0.463 nan 8.150 nan 0.000 0.443 115 S N -0.961 114.824 115.700 0.141 0.000 2.368 115 S HA -0.087 4.387 4.470 0.007 0.000 0.224 115 S C 1.644 176.407 174.600 0.272 0.000 1.029 115 S CA 1.227 59.541 58.200 0.190 0.000 0.988 115 S CB -0.514 62.761 63.200 0.126 0.000 0.838 115 S HN 0.619 nan 8.310 nan 0.000 0.462 116 F N 2.838 122.837 119.950 0.083 0.000 2.065 116 F HA -0.157 4.374 4.527 0.006 0.000 0.298 116 F C 2.200 178.040 175.800 0.067 0.000 1.112 116 F CA 1.672 59.714 58.000 0.069 0.000 1.212 116 F CB -0.644 38.387 39.000 0.050 0.000 0.975 116 F HN 0.184 nan 8.300 nan 0.000 0.476 117 E N -1.138 119.004 120.200 -0.095 0.000 2.072 117 E HA -0.273 4.081 4.350 0.007 0.000 0.191 117 E C 2.143 178.660 176.600 -0.138 0.000 0.985 117 E CA 1.555 57.812 56.400 -0.239 0.000 0.801 117 E CB -0.779 28.887 29.700 -0.056 0.000 0.750 117 E HN 0.682 nan 8.360 nan 0.000 0.452 118 Y N 1.292 121.542 120.300 -0.084 0.000 2.145 118 Y HA -0.237 4.317 4.550 0.006 0.000 0.286 118 Y C 2.217 178.075 175.900 -0.071 0.000 1.145 118 Y CA 1.303 59.367 58.100 -0.061 0.000 1.148 118 Y CB -0.230 38.214 38.460 -0.025 0.000 0.981 118 Y HN -0.049 nan 8.280 nan 0.000 0.507 119 I N -0.050 120.346 120.570 -0.290 0.000 2.353 119 I HA -0.239 3.935 4.170 0.007 0.000 0.248 119 I C 2.280 178.212 176.117 -0.307 0.000 1.119 119 I CA 1.112 62.196 61.300 -0.360 0.000 1.417 119 I CB -0.787 37.223 38.000 0.017 0.000 1.078 119 I HN 0.496 nan 8.210 nan 0.000 0.421 120 C N 0.600 119.721 119.300 -0.298 0.000 2.446 120 C HA -0.105 4.359 4.460 0.007 0.000 0.277 120 C C 2.585 177.420 174.990 -0.258 0.000 1.275 120 C CA 0.821 59.667 59.018 -0.287 0.000 1.727 120 C CB -1.468 25.999 27.740 -0.455 0.000 2.010 120 C HN 0.549 nan 8.230 nan 0.000 0.486 121 N N 1.147 119.677 118.700 -0.283 0.000 2.188 121 N HA -0.076 4.668 4.740 0.007 0.000 0.184 121 N C 1.885 177.250 175.510 -0.241 0.000 1.018 121 N CA 1.632 54.546 53.050 -0.226 0.000 0.858 121 N CB -0.437 37.936 38.487 -0.190 0.000 0.989 121 N HN 0.540 nan 8.380 nan 0.000 0.426 122 A N 1.318 123.919 122.820 -0.365 0.000 1.898 122 A HA -0.035 4.289 4.320 0.007 0.000 0.216 122 A C 2.397 179.843 177.584 -0.229 0.000 1.181 122 A CA 0.875 52.709 52.037 -0.337 0.000 0.620 122 A CB -0.695 17.983 19.000 -0.537 0.000 0.819 122 A HN 0.187 nan 8.150 nan 0.000 0.442 123 L N -1.305 119.792 121.223 -0.210 0.000 2.093 123 L HA -0.131 4.213 4.340 0.007 0.000 0.208 123 L C 2.846 179.652 176.870 -0.105 0.000 1.085 123 L CA 1.213 55.972 54.840 -0.134 0.000 0.755 123 L CB -0.397 41.614 42.059 -0.080 0.000 0.904 123 L HN 0.331 nan 8.230 nan 0.000 0.435 124 R N -0.771 119.657 120.500 -0.120 0.000 2.075 124 R HA -0.134 4.210 4.340 0.007 0.000 0.232 124 R C 2.439 178.690 176.300 -0.082 0.000 1.126 124 R CA 0.902 56.945 56.100 -0.096 0.000 0.963 124 R CB -0.116 30.121 30.300 -0.106 0.000 0.858 124 R HN 0.313 nan 8.270 nan 0.000 0.435 125 Q N 0.741 120.483 119.800 -0.097 0.000 2.030 125 Q HA -0.150 4.194 4.340 0.007 0.000 0.204 125 Q C 2.252 178.212 176.000 -0.067 0.000 0.986 125 Q CA 1.467 57.223 55.803 -0.079 0.000 0.843 125 Q CB -0.364 28.322 28.738 -0.087 0.000 0.904 125 Q HN 0.372 nan 8.270 nan 0.000 0.420 126 L N -0.080 121.094 121.223 -0.081 0.000 2.042 126 L HA -0.218 4.126 4.340 0.007 0.000 0.210 126 L C 2.403 179.247 176.870 -0.044 0.000 1.076 126 L CA 1.168 55.965 54.840 -0.071 0.000 0.749 126 L CB -0.648 41.346 42.059 -0.107 0.000 0.893 126 L HN 0.161 nan 8.230 nan 0.000 0.432 127 A N 0.251 123.049 122.820 -0.037 0.000 1.851 127 A HA -0.210 4.114 4.320 0.007 0.000 0.216 127 A C 2.196 179.773 177.584 -0.011 0.000 1.195 127 A CA 1.579 53.610 52.037 -0.010 0.000 0.622 127 A CB -0.870 18.127 19.000 -0.005 0.000 0.831 127 A HN 0.365 nan 8.150 nan 0.000 0.444 128 L N -0.796 120.414 121.223 -0.022 0.000 2.127 128 L HA -0.230 4.115 4.340 0.007 0.000 0.211 128 L C 2.674 179.535 176.870 -0.015 0.000 1.089 128 L CA 1.842 56.671 54.840 -0.018 0.000 0.757 128 L CB -0.554 41.491 42.059 -0.024 0.000 0.899 128 L HN 0.641 nan 8.230 nan 0.000 0.434 129 E N 0.438 120.626 120.200 -0.021 0.000 2.051 129 E HA -0.238 4.116 4.350 0.007 0.000 0.192 129 E C 2.238 178.831 176.600 -0.011 0.000 0.991 129 E CA 1.237 57.626 56.400 -0.018 0.000 0.799 129 E CB 0.012 29.697 29.700 -0.026 0.000 0.748 129 E HN 0.454 nan 8.360 nan 0.000 0.449 130 A N 0.995 123.811 122.820 -0.007 0.000 1.930 130 A HA -0.163 4.161 4.320 0.007 0.000 0.217 130 A C 1.995 179.582 177.584 0.005 0.000 1.175 130 A CA 1.492 53.530 52.037 0.002 0.000 0.627 130 A CB -0.252 18.754 19.000 0.011 0.000 0.815 130 A HN 0.133 nan 8.150 nan 0.000 0.443 131 K N -0.780 119.623 120.400 0.004 0.000 2.167 131 K HA -0.005 4.319 4.320 0.007 0.000 0.203 131 K C 2.079 178.680 176.600 0.002 0.000 1.052 131 K CA 0.763 57.054 56.287 0.006 0.000 0.956 131 K CB -0.298 32.206 32.500 0.007 0.000 0.735 131 K HN 0.444 nan 8.250 nan 0.000 0.451 132 G N 1.404 110.203 108.800 -0.002 0.000 2.422 132 G HA2 -0.247 3.717 3.960 0.007 0.000 0.218 132 G HA3 -0.247 3.717 3.960 0.007 0.000 0.218 132 G C 0.865 175.763 174.900 -0.002 0.000 1.146 132 G CA 1.128 46.226 45.100 -0.003 0.000 0.769 132 G HN 0.469 nan 8.290 nan 0.000 0.547 133 E N 0.000 120.199 120.200 -0.002 0.000 2.725 133 E HA 0.000 4.354 4.350 0.007 0.000 0.291 133 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 133 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 133 E HN 0.000 nan 8.360 nan 0.000 0.440