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 1rg0_1_A DATA FIRST_RESID 25 DATA SEQUENCE ISEFARAQLS EAMTLASGLK TKVSDIFSQD GSCPANTAAT AGIEKDTDIN DATA SEQUENCE GKYVAKVTTG GTAAASGGCT IVATMKASDV ATPLRGKTLT LTLGNADKGS DATA SEQUENCE YTWAcTSNAD NKYLPKTcQT ATTTTP 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 25 I HA 0.000 nan 4.170 nan 0.000 0.288 25 I C 0.000 176.165 176.117 0.079 0.000 1.063 25 I CA 0.000 61.313 61.300 0.021 0.000 1.566 25 I CB 0.000 37.967 38.000 -0.055 0.000 1.214 26 S N 2.960 118.758 115.700 0.163 0.000 2.448 26 S HA 0.367 4.847 4.470 0.017 0.000 0.320 26 S C 0.891 175.584 174.600 0.154 0.000 1.071 26 S CA -0.508 57.791 58.200 0.165 0.000 1.113 26 S CB 0.689 64.007 63.200 0.195 0.000 0.972 26 S HN 0.561 nan 8.310 nan 0.000 0.465 27 E N 3.180 123.454 120.200 0.123 0.000 2.160 27 E HA -0.154 4.206 4.350 0.017 0.000 0.195 27 E C 1.275 177.949 176.600 0.123 0.000 0.991 27 E CA 1.007 57.470 56.400 0.105 0.000 0.810 27 E CB -0.222 29.531 29.700 0.088 0.000 0.742 27 E HN 0.821 nan 8.360 nan 0.000 0.466 28 F N 1.631 121.578 119.950 -0.005 0.000 2.134 28 F HA -0.116 4.426 4.527 0.024 0.000 0.299 28 F C 2.267 178.002 175.800 -0.108 0.000 1.097 28 F CA 1.274 59.246 58.000 -0.046 0.000 1.264 28 F CB -0.323 38.652 39.000 -0.042 0.000 1.001 28 F HN -0.021 nan 8.300 nan 0.000 0.479 29 A N 0.183 122.938 122.820 -0.109 0.000 1.930 29 A HA -0.137 4.194 4.320 0.017 0.000 0.217 29 A C 2.364 179.826 177.584 -0.203 0.000 1.175 29 A CA 1.388 53.260 52.037 -0.276 0.000 0.627 29 A CB -0.694 18.172 19.000 -0.222 0.000 0.815 29 A HN 0.398 nan 8.150 nan 0.000 0.443 30 R N -0.568 119.918 120.500 -0.024 0.000 2.083 30 R HA -0.136 4.214 4.340 0.017 0.000 0.237 30 R C 2.444 178.700 176.300 -0.074 0.000 1.137 30 R CA 1.327 57.433 56.100 0.010 0.000 0.951 30 R CB -0.411 29.918 30.300 0.049 0.000 0.851 30 R HN 0.510 nan 8.270 nan 0.000 0.434 31 A N 0.785 123.534 122.820 -0.119 0.000 1.940 31 A HA -0.235 4.095 4.320 0.017 0.000 0.219 31 A C 1.983 179.441 177.584 -0.210 0.000 1.176 31 A CA 1.366 53.325 52.037 -0.130 0.000 0.631 31 A CB -0.391 18.546 19.000 -0.105 0.000 0.814 31 A HN 0.407 nan 8.150 nan 0.000 0.446 32 Q N -0.621 118.923 119.800 -0.426 0.000 2.079 32 Q HA -0.047 4.304 4.340 0.017 0.000 0.200 32 Q C 2.067 177.954 176.000 -0.188 0.000 0.974 32 Q CA 1.233 56.756 55.803 -0.467 0.000 0.840 32 Q CB -0.275 27.969 28.738 -0.823 0.000 0.898 32 Q HN 0.665 nan 8.270 nan 0.000 0.430 33 L N 0.290 121.420 121.223 -0.155 0.000 2.093 33 L HA -0.138 4.213 4.340 0.017 0.000 0.208 33 L C 2.332 179.177 176.870 -0.041 0.000 1.085 33 L CA 0.757 55.551 54.840 -0.077 0.000 0.755 33 L CB -0.206 41.825 42.059 -0.047 0.000 0.904 33 L HN 0.167 nan 8.230 nan 0.000 0.435 34 S N -0.592 115.083 115.700 -0.041 0.000 2.399 34 S HA -0.235 4.245 4.470 0.017 0.000 0.231 34 S C 1.797 176.390 174.600 -0.011 0.000 1.022 34 S CA 1.249 59.437 58.200 -0.020 0.000 0.983 34 S CB -0.170 63.021 63.200 -0.016 0.000 0.803 34 S HN 0.437 nan 8.310 nan 0.000 0.480 35 E N 1.298 121.500 120.200 0.002 0.000 2.106 35 E HA -0.120 4.240 4.350 0.017 0.000 0.192 35 E C 2.162 178.764 176.600 0.003 0.000 0.984 35 E CA 0.888 57.301 56.400 0.022 0.000 0.806 35 E CB -0.213 29.532 29.700 0.076 0.000 0.750 35 E HN 0.496 nan 8.360 nan 0.000 0.458 36 A N 1.068 123.886 122.820 -0.003 0.000 1.877 36 A HA -0.226 4.104 4.320 0.017 0.000 0.216 36 A C 2.170 179.738 177.584 -0.026 0.000 1.186 36 A CA 1.777 53.806 52.037 -0.013 0.000 0.620 36 A CB -0.615 18.377 19.000 -0.014 0.000 0.822 36 A HN 0.423 nan 8.150 nan 0.000 0.443 37 M N -0.378 119.206 119.600 -0.026 0.000 2.073 37 M HA -0.161 4.330 4.480 0.017 0.000 0.258 37 M C 2.124 178.393 176.300 -0.052 0.000 1.070 37 M CA 2.549 57.827 55.300 -0.036 0.000 1.103 37 M CB -0.675 31.909 32.600 -0.026 0.000 1.321 37 M HN 0.383 nan 8.290 nan 0.000 0.405 38 T N 1.031 115.561 114.554 -0.040 0.000 2.622 38 T HA -0.167 4.194 4.350 0.017 0.000 0.266 38 T C 1.730 176.397 174.700 -0.055 0.000 1.047 38 T CA 1.984 64.058 62.100 -0.043 0.000 1.159 38 T CB -0.523 68.330 68.868 -0.026 0.000 0.863 38 T HN 0.401 nan 8.240 nan 0.000 0.422 39 L N 0.557 121.754 121.223 -0.044 0.000 2.083 39 L HA -0.084 4.267 4.340 0.017 0.000 0.209 39 L C 2.902 179.731 176.870 -0.068 0.000 1.083 39 L CA 1.130 55.942 54.840 -0.048 0.000 0.752 39 L CB -0.532 41.508 42.059 -0.033 0.000 0.899 39 L HN 0.255 nan 8.230 nan 0.000 0.433 40 A N -1.256 121.518 122.820 -0.077 0.000 2.014 40 A HA -0.112 4.218 4.320 0.017 0.000 0.218 40 A C 2.442 179.918 177.584 -0.180 0.000 1.163 40 A CA 1.566 53.538 52.037 -0.108 0.000 0.652 40 A CB -0.304 18.642 19.000 -0.090 0.000 0.808 40 A HN 0.349 nan 8.150 nan 0.000 0.449 41 S N -0.361 115.240 115.700 -0.165 0.000 2.436 41 S HA 0.012 4.492 4.470 0.017 0.000 0.228 41 S C 1.881 176.356 174.600 -0.207 0.000 1.014 41 S CA 0.715 58.780 58.200 -0.225 0.000 0.950 41 S CB -0.304 62.801 63.200 -0.159 0.000 0.784 41 S HN 0.729 nan 8.310 nan 0.000 0.504 42 G N 0.743 109.461 108.800 -0.136 0.000 2.708 42 G HA2 0.047 4.018 3.960 0.017 0.000 0.210 42 G HA3 0.047 4.018 3.960 0.017 0.000 0.210 42 G C 0.785 175.625 174.900 -0.100 0.000 1.141 42 G CA 0.280 45.320 45.100 -0.100 0.000 0.788 42 G HN 0.464 nan 8.290 nan 0.000 0.531 43 L N -0.923 120.215 121.223 -0.142 0.000 2.959 43 L HA 0.282 4.632 4.340 0.017 0.000 0.259 43 L C 2.004 178.775 176.870 -0.165 0.000 1.185 43 L CA -0.088 54.684 54.840 -0.113 0.000 0.998 43 L CB 0.341 42.347 42.059 -0.090 0.000 1.337 43 L HN 0.097 nan 8.230 nan 0.000 0.555 44 K N -0.020 120.210 120.400 -0.283 0.000 2.116 44 K HA -0.080 4.250 4.320 0.017 0.000 0.203 44 K C 2.086 178.684 176.600 -0.003 0.000 1.052 44 K CA 1.415 57.438 56.287 -0.439 0.000 0.952 44 K CB 0.080 32.096 32.500 -0.807 0.000 0.729 44 K HN 0.056 nan 8.250 nan 0.000 0.446 45 T N 0.957 115.518 114.554 0.012 0.000 2.857 45 T HA -0.071 4.289 4.350 0.017 0.000 0.266 45 T C 1.617 176.391 174.700 0.124 0.000 1.048 45 T CA 1.301 63.464 62.100 0.104 0.000 1.139 45 T CB 0.106 69.008 68.868 0.057 0.000 0.874 45 T HN 0.111 nan 8.240 nan 0.000 0.455 46 K N 0.255 120.702 120.400 0.079 0.000 2.002 46 K HA -0.017 4.313 4.320 0.017 0.000 0.209 46 K C 2.231 178.916 176.600 0.143 0.000 1.048 46 K CA 1.328 57.669 56.287 0.089 0.000 0.930 46 K CB -0.424 32.107 32.500 0.051 0.000 0.714 46 K HN 0.144 nan 8.250 nan 0.000 0.438 47 V N 1.653 121.669 119.914 0.171 0.000 2.392 47 V HA -0.285 3.846 4.120 0.017 0.000 0.249 47 V C 2.543 178.827 176.094 0.316 0.000 1.059 47 V CA 2.205 64.648 62.300 0.239 0.000 1.051 47 V CB -0.593 31.412 31.823 0.304 0.000 0.658 47 V HN 0.486 nan 8.190 nan 0.000 0.455 48 S N 0.166 116.106 115.700 0.401 0.000 2.368 48 S HA -0.250 4.230 4.470 0.017 0.000 0.225 48 S C 1.686 176.513 174.600 0.378 0.000 1.030 48 S CA 1.717 60.191 58.200 0.457 0.000 0.999 48 S CB -0.551 62.981 63.200 0.553 0.000 0.844 48 S HN 0.586 nan 8.310 nan 0.000 0.459 49 D N 1.609 122.163 120.400 0.257 0.000 2.123 49 D HA -0.020 4.631 4.640 0.017 0.000 0.196 49 D C 1.862 178.266 176.300 0.172 0.000 0.992 49 D CA 1.211 55.321 54.000 0.183 0.000 0.833 49 D CB -0.468 40.404 40.800 0.121 0.000 0.954 49 D HN 0.479 nan 8.370 nan 0.000 0.455 50 I N -0.022 120.654 120.570 0.176 0.000 2.202 50 I HA -0.222 3.959 4.170 0.017 0.000 0.242 50 I C 2.173 178.378 176.117 0.148 0.000 1.091 50 I CA 0.642 62.024 61.300 0.138 0.000 1.368 50 I CB -0.158 37.919 38.000 0.127 0.000 1.058 50 I HN -0.094 nan 8.210 nan 0.000 0.410 51 F N 1.501 121.496 119.950 0.075 0.000 2.126 51 F HA -0.323 4.219 4.527 0.024 0.000 0.299 51 F C 2.768 178.612 175.800 0.074 0.000 1.096 51 F CA 1.951 59.973 58.000 0.038 0.000 1.255 51 F CB -0.295 38.684 39.000 -0.035 0.000 0.997 51 F HN 0.149 nan 8.300 nan 0.000 0.479 52 S N -0.694 115.131 115.700 0.207 0.000 2.406 52 S HA -0.182 4.298 4.470 0.017 0.000 0.228 52 S C 1.847 176.438 174.600 -0.014 0.000 1.020 52 S CA 1.090 59.369 58.200 0.131 0.000 0.965 52 S CB -0.561 62.794 63.200 0.259 0.000 0.798 52 S HN 0.624 nan 8.310 nan 0.000 0.488 53 Q N 0.480 120.283 119.800 0.005 0.000 2.089 53 Q HA 0.056 4.406 4.340 0.017 0.000 0.195 53 Q C 0.922 176.890 176.000 -0.052 0.000 0.963 53 Q CA 1.212 57.008 55.803 -0.011 0.000 0.834 53 Q CB 0.155 28.905 28.738 0.020 0.000 0.906 53 Q HN 0.512 nan 8.270 nan 0.000 0.452 54 D N -1.966 118.391 120.400 -0.071 0.000 2.469 54 D HA 0.141 4.791 4.640 0.017 0.000 0.213 54 D C 0.414 176.628 176.300 -0.143 0.000 1.135 54 D CA 0.615 54.568 54.000 -0.078 0.000 0.834 54 D CB 1.245 42.027 40.800 -0.029 0.000 1.009 54 D HN 0.353 nan 8.370 nan 0.000 0.507 55 G N 1.948 110.568 108.800 -0.299 0.000 2.203 55 G HA2 -0.266 3.704 3.960 0.017 0.000 0.263 55 G HA3 -0.266 3.704 3.960 0.017 0.000 0.263 55 G C 0.397 175.178 174.900 -0.198 0.000 1.012 55 G CA 0.974 45.821 45.100 -0.422 0.000 0.749 55 G HN 0.493 nan 8.290 nan 0.000 0.512 56 S N -2.131 113.525 115.700 -0.073 0.000 2.632 56 S HA 0.681 5.161 4.470 0.017 0.000 0.289 56 S C -0.300 174.386 174.600 0.143 0.000 1.115 56 S CA -0.377 57.851 58.200 0.047 0.000 0.889 56 S CB 2.494 65.706 63.200 0.021 0.000 1.116 56 S HN 1.055 nan 8.310 nan 0.000 0.486 57 C N 3.680 123.053 119.300 0.122 0.000 2.264 57 C HA 0.707 5.177 4.460 0.017 0.000 0.324 57 C C -2.335 172.705 174.990 0.083 0.000 1.267 57 C CA -1.508 57.580 59.018 0.116 0.000 1.618 57 C CB 0.077 27.868 27.740 0.086 0.000 2.278 57 C HN 0.799 nan 8.230 nan 0.000 0.499 58 P HA 0.397 nan 4.420 nan 0.000 0.275 58 P C -1.085 176.249 177.300 0.056 0.000 1.228 58 P CA -0.042 63.097 63.100 0.066 0.000 0.786 58 P CB 1.053 32.795 31.700 0.071 0.000 0.927 59 A N 2.690 125.536 122.820 0.042 0.000 2.291 59 A HA 0.346 4.677 4.320 0.017 0.000 0.311 59 A C 0.580 178.181 177.584 0.028 0.000 1.224 59 A CA -0.640 51.417 52.037 0.034 0.000 0.821 59 A CB 0.110 19.126 19.000 0.028 0.000 1.172 59 A HN 0.633 nan 8.150 nan 0.000 0.494 60 N N 2.295 121.011 118.700 0.026 0.000 2.451 60 N HA -0.048 4.703 4.740 0.017 0.000 0.264 60 N C 0.724 176.243 175.510 0.015 0.000 1.167 60 N CA 0.446 53.508 53.050 0.020 0.000 0.898 60 N CB -0.423 38.076 38.487 0.019 0.000 1.176 60 N HN 0.491 nan 8.380 nan 0.000 0.507 61 T N -2.854 111.709 114.554 0.014 0.000 2.803 61 T HA 0.024 4.384 4.350 0.017 0.000 0.269 61 T C 0.895 175.600 174.700 0.009 0.000 1.052 61 T CA 1.108 63.214 62.100 0.011 0.000 1.136 61 T CB -0.106 68.769 68.868 0.011 0.000 0.864 61 T HN 0.450 nan 8.240 nan 0.000 0.467 62 A N 0.552 123.377 122.820 0.009 0.000 2.401 62 A HA 0.834 5.164 4.320 0.017 0.000 0.310 62 A C 0.149 177.739 177.584 0.010 0.000 1.075 62 A CA -0.660 51.382 52.037 0.008 0.000 0.746 62 A CB 1.183 20.188 19.000 0.008 0.000 1.277 62 A HN 0.676 nan 8.150 nan 0.000 0.425 63 A N 0.815 123.640 122.820 0.008 0.000 2.561 63 A HA 0.510 4.841 4.320 0.017 0.000 0.234 63 A C 0.589 178.180 177.584 0.012 0.000 1.055 63 A CA 1.251 53.294 52.037 0.009 0.000 0.756 63 A CB -0.109 18.895 19.000 0.007 0.000 0.986 63 A HN 1.600 nan 8.150 nan 0.000 0.505 64 T N 0.003 114.566 114.554 0.015 0.000 2.812 64 T HA 0.576 4.936 4.350 0.017 0.000 0.294 64 T C -0.014 174.698 174.700 0.019 0.000 1.159 64 T CA 0.110 62.221 62.100 0.017 0.000 1.008 64 T CB 1.071 69.952 68.868 0.021 0.000 1.289 64 T HN 1.953 nan 8.240 nan 0.000 0.514 65 A N 0.857 123.688 122.820 0.020 0.000 2.519 65 A HA 0.419 4.749 4.320 0.017 0.000 0.275 65 A C 1.672 179.270 177.584 0.023 0.000 1.082 65 A CA 1.234 53.283 52.037 0.020 0.000 0.841 65 A CB -1.773 17.240 19.000 0.021 0.000 0.984 65 A HN 2.141 nan 8.150 nan 0.000 0.531 66 G N 1.695 110.507 108.800 0.019 0.000 2.268 66 G HA2 -0.242 3.729 3.960 0.017 0.000 0.240 66 G HA3 -0.242 3.729 3.960 0.017 0.000 0.240 66 G C 0.151 175.061 174.900 0.018 0.000 1.010 66 G CA 0.325 45.437 45.100 0.020 0.000 0.618 66 G HN 1.013 nan 8.290 nan 0.000 0.516 67 I N 1.520 122.101 120.570 0.019 0.000 2.465 67 I HA 0.404 4.584 4.170 0.017 0.000 0.291 67 I C 0.024 176.148 176.117 0.011 0.000 1.014 67 I CA -1.130 60.180 61.300 0.015 0.000 1.093 67 I CB 1.705 39.718 38.000 0.022 0.000 1.267 67 I HN -0.065 nan 8.210 nan 0.000 0.431 68 E N 4.773 124.976 120.200 0.006 0.000 2.422 68 E HA 0.016 4.377 4.350 0.017 0.000 0.260 68 E C -0.135 176.468 176.600 0.004 0.000 1.108 68 E CA -0.205 56.197 56.400 0.003 0.000 0.943 68 E CB 0.676 30.375 29.700 -0.001 0.000 0.961 68 E HN 0.460 nan 8.360 nan 0.000 0.443 69 K N 2.062 122.463 120.400 0.003 0.000 2.414 69 K HA -0.075 4.256 4.320 0.017 0.000 0.272 69 K C 0.550 177.151 176.600 0.002 0.000 0.993 69 K CA -0.113 56.176 56.287 0.004 0.000 0.964 69 K CB 0.538 33.040 32.500 0.003 0.000 0.925 69 K HN 0.296 nan 8.250 nan 0.000 0.487 70 D N 2.371 122.773 120.400 0.003 0.000 2.133 70 D HA -0.275 4.375 4.640 0.017 0.000 0.192 70 D C 1.425 177.723 176.300 -0.003 0.000 1.001 70 D CA 2.584 56.584 54.000 0.001 0.000 0.844 70 D CB -1.203 39.599 40.800 0.003 0.000 0.944 70 D HN 0.785 nan 8.370 nan 0.000 0.447 71 T N -3.135 111.418 114.554 -0.002 0.000 3.072 71 T HA -0.059 4.301 4.350 0.017 0.000 0.266 71 T C 1.166 175.862 174.700 -0.007 0.000 1.127 71 T CA 0.720 62.818 62.100 -0.004 0.000 1.107 71 T CB -0.098 68.768 68.868 -0.003 0.000 0.910 71 T HN -0.014 nan 8.240 nan 0.000 0.513 72 D N 1.191 121.588 120.400 -0.006 0.000 2.349 72 D HA 0.152 4.803 4.640 0.017 0.000 0.224 72 D C 0.372 176.666 176.300 -0.011 0.000 1.029 72 D CA 0.323 54.319 54.000 -0.008 0.000 0.879 72 D CB 0.179 40.975 40.800 -0.006 0.000 0.906 72 D HN 0.532 nan 8.370 nan 0.000 0.528 73 I N 2.119 122.682 120.570 -0.012 0.000 2.428 73 I HA 0.223 4.403 4.170 0.017 0.000 0.279 73 I C -0.284 175.823 176.117 -0.017 0.000 1.040 73 I CA -0.677 60.614 61.300 -0.016 0.000 1.171 73 I CB 0.666 38.657 38.000 -0.015 0.000 1.312 73 I HN -0.175 nan 8.210 nan 0.000 0.470 74 N N 3.980 122.667 118.700 -0.021 0.000 3.316 74 N HA 0.879 5.630 4.740 0.017 0.000 0.300 74 N C -0.516 174.974 175.510 -0.033 0.000 1.567 74 N CA -0.657 52.379 53.050 -0.024 0.000 0.821 74 N CB 1.653 40.126 38.487 -0.023 0.000 1.748 74 N HN 0.457 nan 8.380 nan 0.000 0.603 75 G N -1.363 107.411 108.800 -0.043 0.000 2.561 75 G HA2 0.261 4.232 3.960 0.017 0.000 0.310 75 G HA3 0.261 4.232 3.960 0.017 0.000 0.310 75 G C -0.262 174.565 174.900 -0.121 0.000 1.292 75 G CA -0.176 44.883 45.100 -0.069 0.000 0.811 75 G HN 0.756 nan 8.290 nan 0.000 0.482 76 K N -1.230 119.038 120.400 -0.220 0.000 2.032 76 K HA -0.076 4.254 4.320 0.017 0.000 0.209 76 K C 1.340 177.664 176.600 -0.459 0.000 1.048 76 K CA 2.296 58.325 56.287 -0.429 0.000 0.927 76 K CB -0.310 31.769 32.500 -0.702 0.000 0.712 76 K HN 0.431 nan 8.250 nan 0.000 0.441 77 Y N -0.320 119.950 120.300 -0.049 0.000 2.481 77 Y HA 0.299 4.860 4.550 0.019 0.000 0.247 77 Y C -0.231 175.635 175.900 -0.058 0.000 1.151 77 Y CA -0.654 57.407 58.100 -0.065 0.000 1.238 77 Y CB 0.979 39.374 38.460 -0.108 0.000 1.179 77 Y HN -0.216 nan 8.280 nan 0.000 0.524 78 V N 0.381 120.329 119.914 0.056 0.000 2.417 78 V HA 0.520 4.651 4.120 0.017 0.000 0.291 78 V C 0.780 176.875 176.094 0.002 0.000 1.024 78 V CA -0.194 62.121 62.300 0.025 0.000 0.861 78 V CB 1.284 33.116 31.823 0.014 0.000 0.985 78 V HN 0.262 nan 8.190 nan 0.000 0.436 79 A N 5.082 127.903 122.820 0.003 0.000 1.878 79 A HA 0.194 4.524 4.320 0.017 0.000 0.213 79 A C 0.777 178.357 177.584 -0.006 0.000 1.192 79 A CA 1.100 53.135 52.037 -0.003 0.000 0.619 79 A CB 0.124 19.125 19.000 0.000 0.000 0.837 79 A HN 0.862 nan 8.150 nan 0.000 0.446 80 K N -2.335 118.062 120.400 -0.005 0.000 2.587 80 K HA 0.606 4.937 4.320 0.017 0.000 0.276 80 K C -1.924 174.672 176.600 -0.006 0.000 0.956 80 K CA -0.801 55.483 56.287 -0.006 0.000 0.857 80 K CB 1.746 34.245 32.500 -0.003 0.000 1.431 80 K HN -0.093 nan 8.250 nan 0.000 0.420 81 V N 1.768 121.677 119.914 -0.008 0.000 2.380 81 V HA 0.346 4.476 4.120 0.017 0.000 0.286 81 V C -0.886 175.207 176.094 -0.003 0.000 1.015 81 V CA -0.539 61.756 62.300 -0.009 0.000 0.834 81 V CB 1.499 33.310 31.823 -0.020 0.000 1.009 81 V HN 0.905 nan 8.190 nan 0.000 0.428 82 T N 2.960 117.517 114.554 0.004 0.000 2.867 82 T HA 0.592 4.953 4.350 0.017 0.000 0.282 82 T C 0.345 175.058 174.700 0.022 0.000 1.000 82 T CA -0.493 61.614 62.100 0.012 0.000 1.042 82 T CB 1.602 70.478 68.868 0.013 0.000 0.973 82 T HN 0.794 nan 8.240 nan 0.000 0.465 83 T N -0.207 114.365 114.554 0.030 0.000 2.943 83 T HA 0.878 5.238 4.350 0.017 0.000 0.284 83 T C 0.411 175.139 174.700 0.047 0.000 1.015 83 T CA -0.354 61.776 62.100 0.049 0.000 1.042 83 T CB 1.799 70.704 68.868 0.062 0.000 1.055 83 T HN 0.960 nan 8.240 nan 0.000 0.500 84 G N -0.864 107.969 108.800 0.055 0.000 2.441 84 G HA2 0.678 4.649 3.960 0.017 0.000 0.225 84 G HA3 0.678 4.649 3.960 0.017 0.000 0.225 84 G C -0.107 174.817 174.900 0.040 0.000 1.200 84 G CA 0.016 45.142 45.100 0.043 0.000 0.947 84 G HN 2.143 nan 8.290 nan 0.000 0.484 85 G N -2.351 106.464 108.800 0.026 0.000 2.612 85 G HA2 0.440 4.410 3.960 0.017 0.000 0.686 85 G HA3 0.440 4.410 3.960 0.017 0.000 0.686 85 G C -0.576 174.329 174.900 0.008 0.000 1.274 85 G CA 0.275 45.382 45.100 0.011 0.000 0.849 85 G HN 1.471 nan 8.290 nan 0.000 0.595 86 T N 1.238 115.788 114.554 -0.005 0.000 2.770 86 T HA 0.720 5.080 4.350 0.017 0.000 0.283 86 T C 0.798 175.497 174.700 -0.002 0.000 0.988 86 T CA 0.646 62.747 62.100 0.002 0.000 0.957 86 T CB 1.339 70.207 68.868 -0.001 0.000 0.930 86 T HN 1.814 nan 8.240 nan 0.000 0.443 87 A N 2.942 125.780 122.820 0.030 0.000 2.511 87 A HA 0.685 5.015 4.320 0.017 0.000 0.242 87 A C 0.537 178.156 177.584 0.058 0.000 1.069 87 A CA -0.060 52.022 52.037 0.076 0.000 0.763 87 A CB -0.123 18.946 19.000 0.115 0.000 1.001 87 A HN 1.136 nan 8.150 nan 0.000 0.498 88 A N 0.820 123.685 122.820 0.076 0.000 2.534 88 A HA 0.760 5.090 4.320 0.017 0.000 0.300 88 A C 1.014 178.659 177.584 0.101 0.000 1.223 88 A CA 0.141 52.209 52.037 0.052 0.000 0.666 88 A CB -0.136 18.863 19.000 -0.003 0.000 1.316 88 A HN 2.040 nan 8.150 nan 0.000 0.468 89 A N -0.225 122.631 122.820 0.059 0.000 2.019 89 A HA 0.054 4.385 4.320 0.017 0.000 0.219 89 A C 1.854 179.481 177.584 0.072 0.000 1.164 89 A CA 2.563 54.646 52.037 0.077 0.000 0.644 89 A CB -0.839 18.182 19.000 0.036 0.000 0.805 89 A HN 1.654 nan 8.150 nan 0.000 0.449 90 S N -2.407 113.282 115.700 -0.019 0.000 2.556 90 S HA 0.480 4.960 4.470 0.017 0.000 0.216 90 S C 1.156 175.565 174.600 -0.319 0.000 0.970 90 S CA 0.801 58.933 58.200 -0.113 0.000 0.912 90 S CB -0.035 63.097 63.200 -0.112 0.000 0.790 90 S HN 1.785 nan 8.310 nan 0.000 0.504 91 G N 1.201 109.768 108.800 -0.389 0.000 2.785 91 G HA2 0.317 4.287 3.960 0.017 0.000 0.218 91 G HA3 0.317 4.287 3.960 0.017 0.000 0.218 91 G C 0.542 175.136 174.900 -0.510 0.000 1.251 91 G CA 0.064 44.597 45.100 -0.946 0.000 1.129 91 G HN 1.591 nan 8.290 nan 0.000 0.573 92 G N -1.798 106.724 108.800 -0.464 0.000 2.184 92 G HA2 0.030 4.000 3.960 0.017 0.000 0.206 92 G HA3 0.030 4.000 3.960 0.017 0.000 0.206 92 G C 0.625 175.410 174.900 -0.191 0.000 0.995 92 G CA 0.761 45.713 45.100 -0.247 0.000 0.651 92 G HN 1.736 nan 8.290 nan 0.000 0.511 93 C N 2.394 121.530 119.300 -0.273 0.000 2.593 93 C HA 0.700 5.171 4.460 0.017 0.000 0.409 93 C C 1.166 176.149 174.990 -0.010 0.000 1.304 93 C CA 0.681 59.633 59.018 -0.110 0.000 2.007 93 C CB 0.138 27.818 27.740 -0.100 0.000 2.614 93 C HN 0.802 nan 8.230 nan 0.000 0.585 94 T N 1.338 115.933 114.554 0.069 0.000 2.856 94 T HA 0.735 5.095 4.350 0.017 0.000 0.283 94 T C -0.824 173.963 174.700 0.144 0.000 1.008 94 T CA -0.552 61.623 62.100 0.124 0.000 0.997 94 T CB 0.834 69.740 68.868 0.064 0.000 0.992 94 T HN 0.454 nan 8.240 nan 0.000 0.454 95 I N 2.915 123.579 120.570 0.155 0.000 2.405 95 I HA 0.394 4.575 4.170 0.017 0.000 0.280 95 I C -0.706 175.431 176.117 0.033 0.000 1.027 95 I CA -1.014 60.325 61.300 0.065 0.000 1.161 95 I CB 1.621 39.610 38.000 -0.019 0.000 1.300 95 I HN 0.427 nan 8.210 nan 0.000 0.463 96 V N 5.232 125.161 119.914 0.025 0.000 2.398 96 V HA 0.649 4.780 4.120 0.017 0.000 0.286 96 V C 0.506 176.601 176.094 0.002 0.000 1.026 96 V CA -0.626 61.683 62.300 0.015 0.000 0.868 96 V CB 1.563 33.398 31.823 0.018 0.000 0.982 96 V HN 0.760 nan 8.190 nan 0.000 0.443 97 A N 3.555 126.373 122.820 -0.004 0.000 2.301 97 A HA 0.732 5.062 4.320 0.017 0.000 0.298 97 A C 0.227 177.808 177.584 -0.004 0.000 1.185 97 A CA -0.315 51.717 52.037 -0.008 0.000 0.830 97 A CB 0.505 19.497 19.000 -0.014 0.000 1.112 97 A HN 0.761 nan 8.150 nan 0.000 0.508 98 T N 4.651 119.203 114.554 -0.004 0.000 2.779 98 T HA 0.430 4.790 4.350 0.017 0.000 0.280 98 T C 0.221 174.919 174.700 -0.002 0.000 0.987 98 T CA -0.518 61.581 62.100 -0.003 0.000 0.966 98 T CB 0.699 69.567 68.868 -0.001 0.000 0.933 98 T HN 0.595 nan 8.240 nan 0.000 0.442 99 M N 2.413 122.009 119.600 -0.006 0.000 2.240 99 M HA 0.288 4.778 4.480 0.017 0.000 0.333 99 M C 0.654 176.957 176.300 0.005 0.000 1.110 99 M CA -0.282 55.017 55.300 -0.001 0.000 1.173 99 M CB -0.093 32.494 32.600 -0.022 0.000 1.458 99 M HN 0.465 nan 8.290 nan 0.000 0.458 100 K N 0.996 121.409 120.400 0.020 0.000 2.380 100 K HA 0.170 4.500 4.320 0.017 0.000 0.267 100 K C 0.756 177.363 176.600 0.010 0.000 0.990 100 K CA 0.044 56.342 56.287 0.018 0.000 0.946 100 K CB 0.369 32.888 32.500 0.032 0.000 0.937 100 K HN 0.784 nan 8.250 nan 0.000 0.491 101 A N 1.313 124.137 122.820 0.007 0.000 2.276 101 A HA 0.078 4.408 4.320 0.017 0.000 0.212 101 A C -0.239 177.350 177.584 0.008 0.000 1.230 101 A CA 0.632 52.671 52.037 0.003 0.000 0.844 101 A CB -0.521 18.480 19.000 0.002 0.000 0.860 101 A HN 0.631 nan 8.150 nan 0.000 0.486 102 S N -2.981 112.729 115.700 0.018 0.000 2.622 102 S HA 0.442 4.922 4.470 0.017 0.000 0.275 102 S C -0.630 174.001 174.600 0.051 0.000 1.112 102 S CA 0.026 58.242 58.200 0.026 0.000 0.837 102 S CB 0.550 63.763 63.200 0.021 0.000 1.082 102 S HN 0.142 nan 8.310 nan 0.000 0.456 103 D N -1.007 119.433 120.400 0.067 0.000 3.070 103 D HA -0.117 4.533 4.640 0.017 0.000 0.210 103 D C -0.288 176.129 176.300 0.195 0.000 1.103 103 D CA 1.387 55.456 54.000 0.116 0.000 0.980 103 D CB -1.305 39.551 40.800 0.094 0.000 1.100 103 D HN 0.692 nan 8.370 nan 0.000 0.423 104 V N -0.200 119.776 119.914 0.104 0.000 3.074 104 V HA 0.777 4.907 4.120 0.017 0.000 0.314 104 V C -0.268 175.784 176.094 -0.071 0.000 1.117 104 V CA -0.347 61.954 62.300 0.002 0.000 1.014 104 V CB 2.064 33.877 31.823 -0.015 0.000 1.057 104 V HN 0.211 nan 8.190 nan 0.000 0.438 105 A N 1.722 124.429 122.820 -0.189 0.000 2.548 105 A HA 0.269 4.600 4.320 0.017 0.000 0.247 105 A C 1.542 179.039 177.584 -0.145 0.000 1.067 105 A CA 0.738 52.679 52.037 -0.160 0.000 0.757 105 A CB 0.084 18.923 19.000 -0.268 0.000 0.996 105 A HN 1.370 nan 8.150 nan 0.000 0.504 106 T N 0.730 115.233 114.554 -0.085 0.000 2.737 106 T HA -0.116 4.245 4.350 0.017 0.000 0.269 106 T C -0.534 174.114 174.700 -0.086 0.000 1.040 106 T CA 1.751 63.813 62.100 -0.063 0.000 1.142 106 T CB -1.397 67.454 68.868 -0.029 0.000 0.861 106 T HN 0.537 nan 8.240 nan 0.000 0.456 107 P HA 0.169 nan 4.420 nan 0.000 0.226 107 P C 1.207 178.412 177.300 -0.160 0.000 1.153 107 P CA 0.653 63.677 63.100 -0.126 0.000 0.777 107 P CB -0.228 31.374 31.700 -0.163 0.000 0.794 108 L N -1.637 119.458 121.223 -0.213 0.000 2.607 108 L HA 0.162 4.513 4.340 0.017 0.000 0.228 108 L C 0.918 177.725 176.870 -0.105 0.000 1.123 108 L CA -0.246 54.486 54.840 -0.182 0.000 0.890 108 L CB -0.153 41.748 42.059 -0.262 0.000 1.103 108 L HN -0.172 nan 8.230 nan 0.000 0.468 109 R N 0.883 121.333 120.500 -0.082 0.000 2.421 109 R HA 0.193 4.544 4.340 0.017 0.000 0.305 109 R C 1.172 177.453 176.300 -0.031 0.000 1.039 109 R CA 0.708 56.780 56.100 -0.047 0.000 1.003 109 R CB 0.193 30.473 30.300 -0.033 0.000 0.959 109 R HN 0.289 nan 8.270 nan 0.000 0.427 110 G N 2.277 111.064 108.800 -0.023 0.000 2.168 110 G HA2 -0.284 3.687 3.960 0.017 0.000 0.257 110 G HA3 -0.284 3.687 3.960 0.017 0.000 0.257 110 G C 0.118 175.009 174.900 -0.014 0.000 0.997 110 G CA 0.115 45.206 45.100 -0.014 0.000 0.708 110 G HN 0.406 nan 8.290 nan 0.000 0.520 111 K N 0.616 121.002 120.400 -0.022 0.000 2.138 111 K HA 0.623 4.953 4.320 0.017 0.000 0.251 111 K C 0.866 177.458 176.600 -0.013 0.000 1.015 111 K CA 0.582 56.859 56.287 -0.018 0.000 0.917 111 K CB 0.951 33.434 32.500 -0.028 0.000 1.021 111 K HN 0.580 nan 8.250 nan 0.000 0.485 112 T N -1.921 112.629 114.554 -0.005 0.000 2.916 112 T HA 0.673 5.034 4.350 0.017 0.000 0.292 112 T C -0.652 174.048 174.700 0.001 0.000 1.055 112 T CA -0.965 61.134 62.100 -0.002 0.000 1.009 112 T CB 1.319 70.189 68.868 0.003 0.000 1.118 112 T HN 0.410 nan 8.240 nan 0.000 0.497 113 L N 1.400 122.624 121.223 0.001 0.000 2.409 113 L HA 0.691 5.042 4.340 0.017 0.000 0.272 113 L C -0.993 175.883 176.870 0.009 0.000 0.980 113 L CA -0.294 54.549 54.840 0.005 0.000 0.826 113 L CB 2.120 44.178 42.059 -0.002 0.000 1.268 113 L HN 0.944 nan 8.230 nan 0.000 0.407 114 T N 5.666 120.232 114.554 0.021 0.000 2.797 114 T HA 0.546 4.906 4.350 0.017 0.000 0.279 114 T C -0.393 174.345 174.700 0.063 0.000 0.991 114 T CA -0.405 61.718 62.100 0.038 0.000 0.979 114 T CB 1.267 70.158 68.868 0.037 0.000 0.943 114 T HN 0.369 nan 8.240 nan 0.000 0.444 115 L N 2.804 124.084 121.223 0.095 0.000 2.317 115 L HA 0.620 4.971 4.340 0.017 0.000 0.281 115 L C 0.120 177.205 176.870 0.359 0.000 1.024 115 L CA -0.682 54.279 54.840 0.203 0.000 0.810 115 L CB 1.635 43.737 42.059 0.072 0.000 1.240 115 L HN 0.591 nan 8.230 nan 0.000 0.427 116 T N 3.587 118.355 114.554 0.356 0.000 2.890 116 T HA 0.327 4.688 4.350 0.017 0.000 0.295 116 T C -0.497 174.071 174.700 -0.220 0.000 0.993 116 T CA -0.452 61.707 62.100 0.099 0.000 0.979 116 T CB 1.590 70.463 68.868 0.008 0.000 0.967 116 T HN 0.213 nan 8.240 nan 0.000 0.441 117 L N 3.677 124.497 121.223 -0.670 0.000 2.456 117 L HA 0.642 4.992 4.340 0.017 0.000 0.272 117 L C 0.652 177.099 176.870 -0.704 0.000 1.189 117 L CA 1.053 55.213 54.840 -1.132 0.000 0.846 117 L CB 0.144 41.410 42.059 -1.321 0.000 1.111 117 L HN 0.833 nan 8.230 nan 0.000 0.475 118 G N 1.952 110.371 108.800 -0.634 0.000 2.721 118 G HA2 0.349 4.320 3.960 0.017 0.000 0.296 118 G HA3 0.349 4.320 3.960 0.017 0.000 0.296 118 G C -0.143 174.554 174.900 -0.339 0.000 1.383 118 G CA -0.070 44.779 45.100 -0.420 0.000 0.788 118 G HN 0.599 nan 8.290 nan 0.000 0.500 119 N N -2.037 116.542 118.700 -0.201 0.000 2.909 119 N HA -0.211 4.539 4.740 0.017 0.000 0.242 119 N C 1.605 177.091 175.510 -0.039 0.000 0.975 119 N CA 2.175 55.170 53.050 -0.091 0.000 0.921 119 N CB -1.130 37.331 38.487 -0.043 0.000 1.112 119 N HN 1.183 nan 8.380 nan 0.000 0.581 120 A N 0.325 123.056 122.820 -0.148 0.000 1.978 120 A HA -0.178 4.153 4.320 0.017 0.000 0.220 120 A C 1.563 179.223 177.584 0.128 0.000 1.170 120 A CA 2.184 54.194 52.037 -0.045 0.000 0.636 120 A CB -0.376 18.444 19.000 -0.301 0.000 0.810 120 A HN 0.646 nan 8.150 nan 0.000 0.448 121 D N -2.368 118.064 120.400 0.054 0.000 2.363 121 D HA 0.179 4.829 4.640 0.017 0.000 0.214 121 D C 1.085 177.412 176.300 0.046 0.000 1.093 121 D CA 0.376 54.415 54.000 0.066 0.000 0.837 121 D CB 0.260 41.089 40.800 0.047 0.000 0.948 121 D HN 0.328 nan 8.370 nan 0.000 0.507 122 K N -0.621 119.803 120.400 0.041 0.000 2.380 122 K HA 0.488 4.818 4.320 0.017 0.000 0.200 122 K C 1.059 177.683 176.600 0.041 0.000 1.201 122 K CA 0.658 56.963 56.287 0.030 0.000 0.916 122 K CB 1.350 33.858 32.500 0.013 0.000 1.187 122 K HN 0.169 nan 8.250 nan 0.000 0.498 123 G N -0.728 108.106 108.800 0.058 0.000 2.791 123 G HA2 0.166 4.136 3.960 0.017 0.000 0.158 123 G HA3 0.166 4.136 3.960 0.017 0.000 0.158 123 G C -1.189 173.765 174.900 0.089 0.000 1.193 123 G CA -0.659 44.475 45.100 0.058 0.000 1.032 123 G HN -0.047 nan 8.290 nan 0.000 0.557 124 S N 0.578 116.314 115.700 0.060 0.000 2.546 124 S HA 0.195 4.675 4.470 0.017 0.000 0.290 124 S C -0.148 174.548 174.600 0.160 0.000 1.290 124 S CA -0.059 58.178 58.200 0.061 0.000 1.069 124 S CB -0.252 62.971 63.200 0.038 0.000 0.846 124 S HN 0.262 nan 8.310 nan 0.000 0.495 125 Y N 2.078 122.361 120.300 -0.029 0.000 2.712 125 Y HA 0.074 4.634 4.550 0.016 0.000 0.333 125 Y C 1.626 177.459 175.900 -0.112 0.000 1.225 125 Y CA -0.466 57.566 58.100 -0.112 0.000 1.499 125 Y CB 0.375 38.766 38.460 -0.116 0.000 1.288 125 Y HN 0.588 nan 8.280 nan 0.000 0.575 126 T N -0.577 113.929 114.554 -0.081 0.000 2.924 126 T HA 0.508 4.869 4.350 0.017 0.000 0.291 126 T C -1.319 173.259 174.700 -0.203 0.000 1.045 126 T CA -0.946 61.128 62.100 -0.043 0.000 1.015 126 T CB 1.520 70.377 68.868 -0.019 0.000 1.103 126 T HN 0.517 nan 8.240 nan 0.000 0.496 127 W N 0.871 122.169 121.300 -0.004 0.000 2.554 127 W HA 0.676 5.336 4.660 -0.001 0.000 0.324 127 W C -0.063 176.444 176.519 -0.020 0.000 1.018 127 W CA -0.882 56.449 57.345 -0.023 0.000 1.243 127 W CB 1.500 30.953 29.460 -0.012 0.000 1.345 127 W HN 1.056 nan 8.180 nan 0.000 0.441 128 A N 2.514 125.421 122.820 0.145 0.000 2.327 128 A HA 0.538 4.868 4.320 0.017 0.000 0.283 128 A C -0.449 177.202 177.584 0.111 0.000 1.127 128 A CA -0.399 51.694 52.037 0.093 0.000 0.810 128 A CB 0.556 19.575 19.000 0.031 0.000 1.066 128 A HN 0.788 nan 8.150 nan 0.000 0.492 129 c N 3.346 121.993 118.600 0.079 0.000 2.295 129 c HA 0.805 5.385 4.570 0.017 0.000 0.331 129 c C 0.723 174.837 174.090 0.041 0.000 1.280 129 c CA 0.449 56.815 56.329 0.061 0.000 1.746 129 c CB -0.607 41.929 42.510 0.044 0.000 2.328 129 c HN 1.050 nan 8.230 nan 0.000 0.521 130 T N 2.553 117.129 114.554 0.037 0.000 2.907 130 T HA 0.824 5.185 4.350 0.017 0.000 0.290 130 T C -0.535 174.178 174.700 0.022 0.000 1.066 130 T CA -0.586 61.530 62.100 0.026 0.000 1.012 130 T CB 1.743 70.624 68.868 0.021 0.000 1.184 130 T HN 0.891 nan 8.240 nan 0.000 0.522 131 S N -0.218 115.494 115.700 0.019 0.000 2.588 131 S HA 0.472 4.952 4.470 0.017 0.000 0.269 131 S C -0.880 173.731 174.600 0.018 0.000 1.157 131 S CA -0.573 57.638 58.200 0.018 0.000 0.824 131 S CB 1.260 64.472 63.200 0.020 0.000 1.126 131 S HN 0.991 nan 8.310 nan 0.000 0.464 132 N N 1.300 120.010 118.700 0.016 0.000 2.204 132 N HA 0.373 5.123 4.740 0.017 0.000 0.219 132 N C 0.062 175.586 175.510 0.023 0.000 1.151 132 N CA 0.062 53.122 53.050 0.017 0.000 0.867 132 N CB 0.441 38.935 38.487 0.012 0.000 1.043 132 N HN 0.608 nan 8.380 nan 0.000 0.516 133 A N 0.073 122.912 122.820 0.031 0.000 2.287 133 A HA 0.356 4.687 4.320 0.017 0.000 0.273 133 A C -0.338 177.299 177.584 0.088 0.000 1.091 133 A CA -0.516 51.553 52.037 0.054 0.000 0.817 133 A CB 0.042 19.070 19.000 0.046 0.000 1.069 133 A HN 0.356 nan 8.150 nan 0.000 0.492 134 D N -0.351 120.141 120.400 0.154 0.000 2.423 134 D HA 0.038 4.689 4.640 0.017 0.000 0.238 134 D C 1.004 177.351 176.300 0.077 0.000 1.142 134 D CA 0.074 54.148 54.000 0.123 0.000 0.884 134 D CB 0.572 41.468 40.800 0.159 0.000 1.199 134 D HN 0.425 nan 8.370 nan 0.000 0.438 135 N N 2.132 120.832 118.700 0.000 0.000 2.289 135 N HA -0.170 4.580 4.740 0.017 0.000 0.184 135 N C 1.341 176.794 175.510 -0.094 0.000 1.016 135 N CA 0.674 53.707 53.050 -0.027 0.000 0.872 135 N CB -0.153 38.316 38.487 -0.030 0.000 0.973 135 N HN 0.584 nan 8.380 nan 0.000 0.433 136 K N -0.238 120.030 120.400 -0.220 0.000 2.519 136 K HA -0.120 4.210 4.320 0.017 0.000 0.196 136 K C 0.489 176.775 176.600 -0.523 0.000 1.041 136 K CA 1.072 57.119 56.287 -0.401 0.000 0.954 136 K CB -0.175 31.985 32.500 -0.567 0.000 0.774 136 K HN 0.301 nan 8.250 nan 0.000 0.480 137 Y N 0.492 120.779 120.300 -0.023 0.000 2.467 137 Y HA 0.323 4.875 4.550 0.004 0.000 0.250 137 Y C 0.225 176.105 175.900 -0.034 0.000 1.155 137 Y CA -0.911 57.168 58.100 -0.034 0.000 1.249 137 Y CB 0.740 39.173 38.460 -0.044 0.000 1.146 137 Y HN -0.109 nan 8.280 nan 0.000 0.524 138 L N 1.071 122.333 121.223 0.066 0.000 2.334 138 L HA 0.481 4.831 4.340 0.017 0.000 0.273 138 L C -2.310 174.570 176.870 0.016 0.000 1.013 138 L CA -2.267 52.597 54.840 0.041 0.000 0.816 138 L CB 1.443 43.522 42.059 0.034 0.000 1.278 138 L HN -0.172 nan 8.230 nan 0.000 0.431 139 P HA 0.024 nan 4.420 nan 0.000 0.270 139 P C 0.120 177.423 177.300 0.006 0.000 1.227 139 P CA -0.261 62.843 63.100 0.008 0.000 0.788 139 P CB 0.693 32.398 31.700 0.008 0.000 0.926 140 K N 0.387 120.789 120.400 0.003 0.000 2.025 140 K HA -0.119 4.211 4.320 0.017 0.000 0.207 140 K C 1.670 178.274 176.600 0.007 0.000 1.049 140 K CA 2.063 58.351 56.287 0.002 0.000 0.933 140 K CB -0.727 31.774 32.500 0.001 0.000 0.714 140 K HN 0.641 nan 8.250 nan 0.000 0.438 141 T N -1.711 112.849 114.554 0.011 0.000 3.052 141 T HA -0.150 4.210 4.350 0.017 0.000 0.270 141 T C 1.871 176.582 174.700 0.019 0.000 1.147 141 T CA 0.964 63.074 62.100 0.016 0.000 1.089 141 T CB -0.562 68.319 68.868 0.022 0.000 0.875 141 T HN 0.241 nan 8.240 nan 0.000 0.541 142 c N 0.543 119.152 118.600 0.016 0.000 3.070 142 c HA 0.370 4.951 4.570 0.017 0.000 0.280 142 c C 0.919 175.018 174.090 0.015 0.000 1.264 142 c CA -0.752 55.587 56.329 0.018 0.000 1.690 142 c CB -0.919 41.602 42.510 0.018 0.000 2.049 142 c HN 0.576 nan 8.230 nan 0.000 0.636 143 Q N 1.651 121.456 119.800 0.009 0.000 2.293 143 Q HA 0.286 4.636 4.340 0.017 0.000 0.251 143 Q C 0.694 176.697 176.000 0.004 0.000 0.930 143 Q CA 0.180 55.986 55.803 0.005 0.000 0.893 143 Q CB 1.252 29.988 28.738 -0.003 0.000 1.215 143 Q HN 0.610 nan 8.270 nan 0.000 0.425 144 T N -1.188 113.368 114.554 0.004 0.000 2.726 144 T HA 0.550 4.911 4.350 0.017 0.000 0.294 144 T C -0.162 174.537 174.700 -0.001 0.000 1.013 144 T CA -0.758 61.344 62.100 0.002 0.000 0.996 144 T CB 0.910 69.780 68.868 0.003 0.000 1.016 144 T HN 0.598 nan 8.240 nan 0.000 0.529 145 A N 0.779 123.598 122.820 -0.002 0.000 2.386 145 A HA 0.682 5.012 4.320 0.017 0.000 0.311 145 A C -0.100 177.482 177.584 -0.004 0.000 1.068 145 A CA -0.911 51.124 52.037 -0.004 0.000 0.743 145 A CB 1.424 20.422 19.000 -0.003 0.000 1.258 145 A HN 0.880 nan 8.150 nan 0.000 0.429 146 T N 2.012 116.563 114.554 -0.005 0.000 2.809 146 T HA 0.652 5.013 4.350 0.017 0.000 0.284 146 T C 0.087 174.784 174.700 -0.005 0.000 0.992 146 T CA -0.218 61.879 62.100 -0.005 0.000 0.957 146 T CB 1.241 70.106 68.868 -0.005 0.000 0.942 146 T HN 1.017 nan 8.240 nan 0.000 0.439 147 T N -0.425 114.127 114.554 -0.004 0.000 2.926 147 T HA 0.775 5.135 4.350 0.017 0.000 0.289 147 T C 0.448 175.146 174.700 -0.004 0.000 1.054 147 T CA -0.800 61.297 62.100 -0.004 0.000 1.015 147 T CB 1.519 70.385 68.868 -0.004 0.000 1.167 147 T HN 0.600 nan 8.240 nan 0.000 0.526 148 T N -0.684 113.868 114.554 -0.004 0.000 2.824 148 T HA 0.674 5.035 4.350 0.017 0.000 0.277 148 T C 0.306 175.004 174.700 -0.003 0.000 0.975 148 T CA -0.225 61.873 62.100 -0.003 0.000 0.966 148 T CB 0.941 69.808 68.868 -0.003 0.000 1.054 148 T HN 1.260 nan 8.240 nan 0.000 0.533 149 T N -1.048 113.504 114.554 -0.002 0.000 2.883 149 T HA 0.745 5.106 4.350 0.017 0.000 0.301 149 T C -2.658 172.041 174.700 -0.002 0.000 1.158 149 T CA -1.117 60.981 62.100 -0.002 0.000 1.007 149 T CB 0.390 69.256 68.868 -0.002 0.000 1.186 149 T HN 0.780 nan 8.240 nan 0.000 0.499 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 150 P CB 0.000 31.699 31.700 -0.002 0.000 0.726