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 2wdg_1_I DATA FIRST_RESID 2 DATA SEQUENCE EQYYGTGRRK EAVARVFLRP GNGKVTVNGQ DFNEYFQGLV RAVAALEPLR DATA SEQUENCE AVDALGRFDA YITVRGGGKS GQIDAIKLGI ARALVQYNPD YRAKLKPLGF DATA SEQUENCE LTRDARVVER KKYGKHKARR APQYSKR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.659 176.600 0.098 0.000 1.382 2 E CA 0.000 56.457 56.400 0.095 0.000 0.976 2 E CB 0.000 29.733 29.700 0.054 0.000 0.812 3 Q N 1.332 121.130 119.800 -0.003 0.000 2.425 3 Q HA 0.298 4.638 4.340 0.000 0.000 0.254 3 Q C -1.642 174.169 176.000 -0.315 0.000 1.032 3 Q CA -0.577 55.211 55.803 -0.026 0.000 0.798 3 Q CB 1.110 29.814 28.738 -0.058 0.000 1.210 3 Q HN 0.149 nan 8.270 nan 0.000 0.491 4 Y N 2.022 121.927 120.300 -0.658 0.000 2.504 4 Y HA 0.185 4.735 4.550 0.000 0.000 0.351 4 Y C -0.429 175.374 175.900 -0.160 0.000 0.988 4 Y CA -1.001 56.570 58.100 -0.882 0.000 1.239 4 Y CB -0.096 37.972 38.460 -0.655 0.000 1.128 4 Y HN 0.473 nan 8.280 nan 0.000 0.525 5 Y N 2.221 122.549 120.300 0.046 0.000 2.377 5 Y HA 0.820 5.370 4.550 0.000 0.000 0.339 5 Y C 0.022 175.997 175.900 0.126 0.000 1.011 5 Y CA -0.886 57.305 58.100 0.152 0.000 1.093 5 Y CB 1.612 40.188 38.460 0.193 0.000 1.201 5 Y HN 0.678 nan 8.280 nan 0.000 0.455 6 G N 2.179 110.449 108.800 -0.883 0.000 2.660 6 G HA2 0.503 4.463 3.960 0.000 0.000 0.294 6 G HA3 0.503 4.463 3.960 0.000 0.000 0.294 6 G C -1.702 172.678 174.900 -0.867 0.000 1.369 6 G CA -0.992 43.723 45.100 -0.640 0.000 0.912 6 G HN 0.510 nan 8.290 nan 0.000 0.479 7 T N 0.785 115.091 114.554 -0.412 0.000 2.864 7 T HA 0.585 4.935 4.350 0.000 0.000 0.310 7 T C 0.590 175.219 174.700 -0.118 0.000 1.040 7 T CA -0.181 61.787 62.100 -0.220 0.000 0.977 7 T CB 1.215 70.082 68.868 -0.001 0.000 0.976 7 T HN 0.835 nan 8.240 nan 0.000 0.459 8 G N 2.295 111.023 108.800 -0.120 0.000 2.432 8 G HA2 0.580 4.540 3.960 0.000 0.000 0.257 8 G HA3 0.580 4.540 3.960 0.000 0.000 0.257 8 G C -0.462 174.416 174.900 -0.036 0.000 1.238 8 G CA -0.490 44.566 45.100 -0.074 0.000 0.838 8 G HN 0.635 nan 8.290 nan 0.000 0.547 9 R N 1.169 121.658 120.500 -0.019 0.000 2.548 9 R HA 0.515 4.855 4.340 0.000 0.000 0.280 9 R C -1.132 175.169 176.300 0.001 0.000 1.061 9 R CA -0.788 55.310 56.100 -0.003 0.000 0.915 9 R CB 1.444 31.747 30.300 0.004 0.000 1.210 9 R HN 0.550 nan 8.270 nan 0.000 0.442 10 R N 3.913 124.415 120.500 0.004 0.000 2.867 10 R HA 0.103 4.443 4.340 0.000 0.000 0.288 10 R C -1.698 174.605 176.300 0.004 0.000 1.360 10 R CA -0.639 55.464 56.100 0.004 0.000 1.042 10 R CB 1.407 31.708 30.300 0.002 0.000 1.287 10 R HN 0.843 nan 8.270 nan 0.000 0.404 11 K N 3.203 123.605 120.400 0.005 0.000 6.357 11 K HA -0.163 4.157 4.320 0.000 0.000 0.664 11 K C -0.257 176.345 176.600 0.005 0.000 1.803 11 K CA 0.998 57.287 56.287 0.003 0.000 1.595 11 K CB -0.008 32.492 32.500 -0.000 0.000 1.816 11 K HN 0.718 nan 8.250 nan 0.000 0.323 12 E N -0.858 119.345 120.200 0.006 0.000 2.113 12 E HA -0.259 4.091 4.350 0.000 0.000 0.203 12 E C -0.514 176.093 176.600 0.011 0.000 1.346 12 E CA 1.524 57.929 56.400 0.008 0.000 0.708 12 E CB -1.202 28.502 29.700 0.007 0.000 1.085 12 E HN 0.670 nan 8.360 nan 0.000 0.338 13 A N -0.110 122.717 122.820 0.012 0.000 2.686 13 A HA 0.439 4.759 4.320 0.000 0.000 0.299 13 A C -0.269 177.324 177.584 0.015 0.000 1.151 13 A CA -0.600 51.448 52.037 0.017 0.000 0.851 13 A CB 0.775 19.787 19.000 0.020 0.000 1.448 13 A HN 0.021 nan 8.150 nan 0.000 0.404 14 V N 0.636 120.557 119.914 0.012 0.000 2.973 14 V HA 0.925 5.045 4.120 0.000 0.000 0.314 14 V C 0.631 176.722 176.094 -0.005 0.000 1.066 14 V CA 0.093 62.396 62.300 0.005 0.000 1.021 14 V CB 1.823 33.651 31.823 0.009 0.000 1.076 14 V HN 1.582 nan 8.190 nan 0.000 0.462 15 A N 2.452 125.257 122.820 -0.025 0.000 2.488 15 A HA 0.704 5.024 4.320 0.000 0.000 0.295 15 A C -0.679 176.844 177.584 -0.103 0.000 1.045 15 A CA -0.756 51.246 52.037 -0.058 0.000 0.703 15 A CB 1.291 20.268 19.000 -0.038 0.000 1.271 15 A HN 0.744 nan 8.150 nan 0.000 0.400 16 R N 0.792 121.207 120.500 -0.143 0.000 2.357 16 R HA 0.580 4.920 4.340 0.000 0.000 0.296 16 R C -1.016 175.090 176.300 -0.324 0.000 1.052 16 R CA -0.330 55.679 56.100 -0.152 0.000 0.988 16 R CB 1.576 31.797 30.300 -0.131 0.000 1.025 16 R HN 0.445 nan 8.270 nan 0.000 0.469 17 V N 5.117 124.830 119.914 -0.335 0.000 2.444 17 V HA 0.394 4.514 4.120 0.000 0.000 0.294 17 V C -0.602 175.577 176.094 0.141 0.000 1.022 17 V CA -0.520 61.641 62.300 -0.232 0.000 0.850 17 V CB 1.324 33.000 31.823 -0.244 0.000 0.992 17 V HN 0.640 nan 8.190 nan 0.000 0.426 18 F N 5.458 125.443 119.950 0.058 0.000 2.426 18 F HA 0.630 5.157 4.527 0.000 0.000 0.348 18 F C -0.142 175.711 175.800 0.089 0.000 1.124 18 F CA -0.875 57.221 58.000 0.160 0.000 1.008 18 F CB 1.721 40.886 39.000 0.275 0.000 1.139 18 F HN 0.190 nan 8.300 nan 0.000 0.452 19 L N 4.055 125.427 121.223 0.248 0.000 2.362 19 L HA 0.701 5.041 4.340 0.000 0.000 0.271 19 L C -1.037 175.875 176.870 0.070 0.000 1.002 19 L CA -0.980 53.909 54.840 0.081 0.000 0.818 19 L CB 2.426 44.413 42.059 -0.120 0.000 1.298 19 L HN 0.607 nan 8.230 nan 0.000 0.420 20 R N 2.130 122.626 120.500 -0.006 0.000 2.536 20 R HA 0.393 4.733 4.340 0.000 0.000 0.269 20 R C -2.803 173.378 176.300 -0.199 0.000 1.113 20 R CA -1.580 54.502 56.100 -0.030 0.000 0.948 20 R CB 1.419 31.739 30.300 0.035 0.000 1.237 20 R HN 0.209 nan 8.270 nan 0.000 0.441 21 P HA 0.284 nan 4.420 nan 0.000 0.266 21 P C -0.107 177.043 177.300 -0.250 0.000 1.193 21 P CA 0.351 63.139 63.100 -0.520 0.000 0.770 21 P CB 0.827 32.279 31.700 -0.413 0.000 0.836 22 G N 1.286 109.953 108.800 -0.222 0.000 2.344 22 G HA2 -0.052 3.908 3.960 0.000 0.000 0.282 22 G HA3 -0.052 3.908 3.960 0.000 0.000 0.282 22 G C 0.486 175.345 174.900 -0.069 0.000 1.281 22 G CA -0.448 44.587 45.100 -0.109 0.000 0.877 22 G HN 0.394 nan 8.290 nan 0.000 0.494 23 N N -0.064 118.615 118.700 -0.036 0.000 2.049 23 N HA -0.065 4.675 4.740 0.000 0.000 0.198 23 N C 1.790 177.297 175.510 -0.005 0.000 1.030 23 N CA 2.647 55.688 53.050 -0.016 0.000 0.870 23 N CB -0.038 38.446 38.487 -0.005 0.000 1.045 23 N HN 1.528 nan 8.380 nan 0.000 0.434 24 G N 0.678 109.479 108.800 0.003 0.000 2.905 24 G HA2 -0.224 3.736 3.960 0.000 0.000 0.196 24 G HA3 -0.224 3.736 3.960 0.000 0.000 0.196 24 G C -0.478 174.430 174.900 0.013 0.000 1.044 24 G CA -0.059 45.053 45.100 0.020 0.000 0.778 24 G HN 0.445 nan 8.290 nan 0.000 0.474 25 K N 1.205 121.615 120.400 0.017 0.000 2.464 25 K HA 0.197 4.517 4.320 0.000 0.000 0.265 25 K C -0.314 176.303 176.600 0.028 0.000 1.055 25 K CA 0.505 56.809 56.287 0.028 0.000 1.161 25 K CB 0.509 33.028 32.500 0.032 0.000 0.804 25 K HN 0.321 nan 8.250 nan 0.000 0.486 26 V N 4.133 124.062 119.914 0.024 0.000 2.370 26 V HA 0.195 4.315 4.120 0.000 0.000 0.283 26 V C -0.054 176.084 176.094 0.073 0.000 1.023 26 V CA -0.707 61.597 62.300 0.006 0.000 0.857 26 V CB 1.552 33.289 31.823 -0.144 0.000 0.985 26 V HN 0.914 nan 8.190 nan 0.000 0.443 27 T N 4.260 118.867 114.554 0.088 0.000 2.895 27 T HA 0.771 5.121 4.350 0.000 0.000 0.283 27 T C -0.572 174.148 174.700 0.033 0.000 1.014 27 T CA -0.483 61.678 62.100 0.102 0.000 1.037 27 T CB 1.916 70.897 68.868 0.187 0.000 1.006 27 T HN 0.400 nan 8.240 nan 0.000 0.468 28 V N 2.824 122.706 119.914 -0.052 0.000 2.817 28 V HA 0.357 4.477 4.120 0.000 0.000 0.303 28 V C -0.340 175.586 176.094 -0.280 0.000 1.151 28 V CA -1.220 60.962 62.300 -0.196 0.000 0.929 28 V CB 1.753 33.487 31.823 -0.148 0.000 1.030 28 V HN 0.963 nan 8.190 nan 0.000 0.427 29 N N 2.971 121.476 118.700 -0.325 0.000 2.714 29 N HA -0.168 4.572 4.740 0.000 0.000 0.252 29 N C 0.783 176.168 175.510 -0.207 0.000 1.014 29 N CA 1.778 54.648 53.050 -0.299 0.000 0.735 29 N CB -0.702 37.518 38.487 -0.445 0.000 0.924 29 N HN 1.823 nan 8.380 nan 0.000 0.540 30 G N -0.524 108.241 108.800 -0.058 0.000 2.367 30 G HA2 -0.178 3.782 3.960 0.000 0.000 0.295 30 G HA3 -0.178 3.782 3.960 0.000 0.000 0.295 30 G C -0.261 174.606 174.900 -0.055 0.000 1.019 30 G CA 0.845 45.944 45.100 -0.001 0.000 1.224 30 G HN 0.751 nan 8.290 nan 0.000 0.510 31 Q N -1.023 118.749 119.800 -0.047 0.000 2.791 31 Q HA 0.327 4.667 4.340 0.000 0.000 0.280 31 Q C -1.379 174.614 176.000 -0.012 0.000 0.928 31 Q CA -0.871 54.903 55.803 -0.048 0.000 0.819 31 Q CB 1.146 29.817 28.738 -0.112 0.000 1.552 31 Q HN 0.279 nan 8.270 nan 0.000 0.410 32 D N 0.953 121.360 120.400 0.012 0.000 2.345 32 D HA 0.049 4.689 4.640 0.000 0.000 0.247 32 D C 0.585 176.916 176.300 0.052 0.000 1.108 32 D CA 0.052 54.082 54.000 0.051 0.000 0.894 32 D CB 0.749 41.580 40.800 0.051 0.000 1.203 32 D HN 0.487 nan 8.370 nan 0.000 0.430 33 F N 4.418 124.327 119.950 -0.068 0.000 2.024 33 F HA -0.300 4.227 4.527 0.000 0.000 0.296 33 F C 1.362 177.119 175.800 -0.072 0.000 1.137 33 F CA 1.839 59.772 58.000 -0.112 0.000 1.200 33 F CB -0.694 38.288 39.000 -0.029 0.000 0.954 33 F HN 0.430 nan 8.300 nan 0.000 0.497 34 N N 0.286 118.952 118.700 -0.056 0.000 2.535 34 N HA -0.022 4.718 4.740 0.000 0.000 0.203 34 N C 1.206 176.678 175.510 -0.064 0.000 1.301 34 N CA 0.676 53.659 53.050 -0.112 0.000 0.859 34 N CB -0.158 38.350 38.487 0.034 0.000 1.055 34 N HN 0.657 nan 8.380 nan 0.000 0.457 35 E N -1.159 119.000 120.200 -0.068 0.000 2.406 35 E HA -0.032 4.318 4.350 0.000 0.000 0.204 35 E C 0.837 177.445 176.600 0.013 0.000 0.820 35 E CA -0.071 56.320 56.400 -0.014 0.000 1.136 35 E CB -0.081 29.624 29.700 0.008 0.000 1.129 35 E HN 0.319 nan 8.360 nan 0.000 0.530 36 Y N 0.155 120.325 120.300 -0.216 0.000 2.457 36 Y HA 0.129 4.679 4.550 0.000 0.000 0.292 36 Y C 0.389 176.257 175.900 -0.054 0.000 1.125 36 Y CA 0.852 58.817 58.100 -0.226 0.000 1.254 36 Y CB 0.217 38.417 38.460 -0.433 0.000 1.012 36 Y HN -0.021 nan 8.280 nan 0.000 0.555 37 F N 1.122 120.888 119.950 -0.307 0.000 2.963 37 F HA 0.217 4.744 4.527 0.000 0.000 0.321 37 F C 0.674 176.304 175.800 -0.283 0.000 1.234 37 F CA -0.788 56.958 58.000 -0.423 0.000 1.296 37 F CB 0.140 38.782 39.000 -0.596 0.000 0.981 37 F HN -0.208 nan 8.300 nan 0.000 0.507 38 Q N 1.312 121.102 119.800 -0.017 0.000 2.325 38 Q HA 0.230 4.570 4.340 0.000 0.000 0.256 38 Q C 0.947 176.926 176.000 -0.036 0.000 1.142 38 Q CA 0.832 56.620 55.803 -0.025 0.000 0.902 38 Q CB 0.761 29.494 28.738 -0.009 0.000 1.350 38 Q HN 0.806 nan 8.270 nan 0.000 0.449 39 G N 3.218 111.992 108.800 -0.043 0.000 2.424 39 G HA2 -0.243 3.717 3.960 0.000 0.000 0.207 39 G HA3 -0.243 3.717 3.960 0.000 0.000 0.207 39 G C 0.119 174.979 174.900 -0.068 0.000 1.061 39 G CA -0.203 44.869 45.100 -0.047 0.000 0.657 39 G HN 0.517 nan 8.290 nan 0.000 0.508 40 L N 2.483 123.645 121.223 -0.102 0.000 2.654 40 L HA 0.143 4.483 4.340 0.000 0.000 0.271 40 L C 2.111 178.907 176.870 -0.123 0.000 1.169 40 L CA -0.258 54.495 54.840 -0.145 0.000 0.947 40 L CB 0.871 42.775 42.059 -0.258 0.000 1.232 40 L HN 0.085 nan 8.230 nan 0.000 0.486 41 V N 3.100 122.959 119.914 -0.091 0.000 2.913 41 V HA -0.190 3.930 4.120 0.000 0.000 0.260 41 V C 2.253 178.309 176.094 -0.063 0.000 1.098 41 V CA 1.538 63.801 62.300 -0.061 0.000 1.121 41 V CB -0.776 31.020 31.823 -0.044 0.000 0.714 41 V HN 0.796 nan 8.190 nan 0.000 0.487 42 R N -0.179 120.260 120.500 -0.103 0.000 2.317 42 R HA 0.189 4.529 4.340 0.000 0.000 0.208 42 R C 2.161 178.392 176.300 -0.114 0.000 0.914 42 R CA 0.686 56.729 56.100 -0.096 0.000 1.060 42 R CB -0.153 30.076 30.300 -0.118 0.000 1.015 42 R HN 0.466 nan 8.270 nan 0.000 0.498 43 A N 0.852 123.574 122.820 -0.164 0.000 1.863 43 A HA -0.226 4.094 4.320 0.000 0.000 0.218 43 A C 1.910 179.579 177.584 0.142 0.000 1.233 43 A CA 2.199 54.132 52.037 -0.175 0.000 0.655 43 A CB -1.246 17.635 19.000 -0.198 0.000 0.839 43 A HN 0.308 nan 8.150 nan 0.000 0.454 44 V N -2.464 117.558 119.914 0.180 0.000 3.362 44 V HA 0.074 4.194 4.120 0.000 0.000 0.275 44 V C 1.950 178.149 176.094 0.175 0.000 1.208 44 V CA 1.617 64.084 62.300 0.278 0.000 1.195 44 V CB -1.937 29.987 31.823 0.169 0.000 0.843 44 V HN 0.658 nan 8.190 nan 0.000 0.556 45 A N 0.449 123.347 122.820 0.130 0.000 1.935 45 A HA 0.383 4.703 4.320 0.000 0.000 0.214 45 A C 2.469 180.085 177.584 0.052 0.000 1.178 45 A CA 1.289 53.367 52.037 0.070 0.000 0.640 45 A CB -0.732 18.286 19.000 0.030 0.000 0.825 45 A HN 0.946 nan 8.150 nan 0.000 0.447 46 A N -0.300 122.584 122.820 0.107 0.000 1.986 46 A HA -0.070 4.250 4.320 0.000 0.000 0.220 46 A C 1.664 179.191 177.584 -0.094 0.000 1.171 46 A CA 1.706 53.771 52.037 0.046 0.000 0.640 46 A CB -0.442 18.688 19.000 0.217 0.000 0.811 46 A HN 0.396 nan 8.150 nan 0.000 0.451 47 L N -0.556 120.598 121.223 -0.114 0.000 2.591 47 L HA 0.117 4.457 4.340 0.000 0.000 0.228 47 L C 1.872 178.656 176.870 -0.143 0.000 1.133 47 L CA 1.072 55.791 54.840 -0.202 0.000 0.880 47 L CB -0.623 41.284 42.059 -0.252 0.000 1.033 47 L HN 0.381 nan 8.230 nan 0.000 0.450 48 E N 1.109 121.250 120.200 -0.098 0.000 2.160 48 E HA -0.147 4.203 4.350 0.000 0.000 0.195 48 E C -0.595 175.942 176.600 -0.105 0.000 0.991 48 E CA 1.245 57.618 56.400 -0.044 0.000 0.810 48 E CB -0.865 28.860 29.700 0.042 0.000 0.742 48 E HN 0.306 nan 8.360 nan 0.000 0.466 49 P HA -0.147 nan 4.420 nan 0.000 0.225 49 P C 1.177 178.367 177.300 -0.183 0.000 1.148 49 P CA 0.973 63.739 63.100 -0.557 0.000 0.779 49 P CB 0.029 31.238 31.700 -0.817 0.000 0.780 50 L N -0.761 120.366 121.223 -0.161 0.000 2.072 50 L HA -0.047 4.294 4.340 0.000 0.000 0.205 50 L C 2.751 179.613 176.870 -0.013 0.000 1.079 50 L CA 1.230 56.001 54.840 -0.115 0.000 0.752 50 L CB -0.690 41.275 42.059 -0.157 0.000 0.906 50 L HN -0.145 nan 8.230 nan 0.000 0.436 51 R N 0.442 120.951 120.500 0.015 0.000 2.200 51 R HA -0.089 4.251 4.340 0.000 0.000 0.234 51 R C 2.008 178.359 176.300 0.084 0.000 1.127 51 R CA 1.098 57.228 56.100 0.051 0.000 0.989 51 R CB -0.568 29.765 30.300 0.055 0.000 0.869 51 R HN 0.310 nan 8.270 nan 0.000 0.459 52 A N -0.144 122.748 122.820 0.121 0.000 2.238 52 A HA 0.093 4.413 4.320 0.000 0.000 0.208 52 A C 1.423 179.099 177.584 0.153 0.000 1.177 52 A CA 0.859 52.988 52.037 0.153 0.000 0.804 52 A CB 0.071 19.233 19.000 0.270 0.000 0.823 52 A HN 0.202 nan 8.150 nan 0.000 0.482 53 V N -6.390 113.616 119.914 0.155 0.000 3.380 53 V HA 0.244 4.364 4.120 0.000 0.000 0.277 53 V C 0.343 176.567 176.094 0.217 0.000 1.590 53 V CA 0.636 63.092 62.300 0.259 0.000 1.019 53 V CB 0.134 32.147 31.823 0.317 0.000 0.828 53 V HN 0.283 nan 8.190 nan 0.000 0.427 54 D N 0.850 121.300 120.400 0.083 0.000 2.206 54 D HA -0.183 4.457 4.640 0.000 0.000 0.204 54 D C 1.180 177.534 176.300 0.091 0.000 1.368 54 D CA 1.523 55.575 54.000 0.086 0.000 1.622 54 D CB -1.581 39.284 40.800 0.108 0.000 1.406 54 D HN 0.993 nan 8.370 nan 0.000 0.592 55 A N 1.569 124.450 122.820 0.102 0.000 3.004 55 A HA 0.316 4.636 4.320 0.000 0.000 0.252 55 A C 1.690 179.313 177.584 0.065 0.000 1.802 55 A CA 0.267 52.394 52.037 0.150 0.000 1.424 55 A CB -0.971 18.112 19.000 0.138 0.000 1.005 55 A HN 0.422 nan 8.150 nan 0.000 0.631 56 L N -0.215 121.039 121.223 0.052 0.000 2.291 56 L HA 0.128 4.468 4.340 0.000 0.000 0.214 56 L C 1.260 178.145 176.870 0.025 0.000 1.120 56 L CA 1.321 56.171 54.840 0.018 0.000 0.799 56 L CB 0.199 42.271 42.059 0.023 0.000 0.925 56 L HN 0.536 nan 8.230 nan 0.000 0.446 57 G N -0.655 108.183 108.800 0.064 0.000 5.338 57 G HA2 0.204 4.164 3.960 0.000 0.000 0.198 57 G HA3 0.204 4.164 3.960 0.000 0.000 0.198 57 G C 0.333 175.270 174.900 0.063 0.000 0.708 57 G CA -0.502 44.631 45.100 0.054 0.000 0.626 57 G HN 0.155 nan 8.290 nan 0.000 0.419 58 R N -0.491 120.097 120.500 0.146 0.000 2.446 58 R HA 0.362 4.702 4.340 0.000 0.000 0.254 58 R C -0.451 175.700 176.300 -0.248 0.000 0.918 58 R CA 0.123 56.208 56.100 -0.024 0.000 1.069 58 R CB 0.710 30.984 30.300 -0.043 0.000 1.194 58 R HN 0.292 nan 8.270 nan 0.000 0.534 59 F N 0.220 120.089 119.950 -0.136 0.000 2.561 59 F HA 0.343 4.870 4.527 0.000 0.000 0.321 59 F C -0.062 175.663 175.800 -0.126 0.000 1.065 59 F CA -1.562 56.329 58.000 -0.181 0.000 0.934 59 F CB 1.328 40.161 39.000 -0.278 0.000 1.215 59 F HN -0.258 nan 8.300 nan 0.000 0.471 60 D N 2.143 122.586 120.400 0.071 0.000 2.479 60 D HA 0.363 5.003 4.640 0.000 0.000 0.247 60 D C -0.434 175.921 176.300 0.091 0.000 1.119 60 D CA -0.062 53.971 54.000 0.055 0.000 0.922 60 D CB 1.365 42.184 40.800 0.031 0.000 1.014 60 D HN 0.579 nan 8.370 nan 0.000 0.510 61 A N 2.828 125.685 122.820 0.062 0.000 2.410 61 A HA 0.072 4.392 4.320 0.000 0.000 0.292 61 A C -0.512 177.145 177.584 0.122 0.000 1.232 61 A CA -0.278 51.793 52.037 0.057 0.000 0.893 61 A CB -0.224 18.740 19.000 -0.060 0.000 1.131 61 A HN 0.454 nan 8.150 nan 0.000 0.530 62 Y N 4.295 124.639 120.300 0.074 0.000 2.477 62 Y HA 0.585 5.135 4.550 0.000 0.000 0.349 62 Y C -0.528 175.346 175.900 -0.042 0.000 0.977 62 Y CA -1.086 57.052 58.100 0.064 0.000 1.214 62 Y CB 0.206 38.779 38.460 0.189 0.000 1.124 62 Y HN 0.538 nan 8.280 nan 0.000 0.521 63 I N 5.007 125.317 120.570 -0.433 0.000 2.569 63 I HA 0.278 4.448 4.170 0.000 0.000 0.296 63 I C -0.374 175.397 176.117 -0.577 0.000 1.028 63 I CA -0.901 60.103 61.300 -0.494 0.000 1.082 63 I CB 2.377 40.233 38.000 -0.239 0.000 1.264 63 I HN 0.464 nan 8.210 nan 0.000 0.429 64 T N 5.852 120.076 114.554 -0.550 0.000 2.809 64 T HA 0.465 4.815 4.350 0.000 0.000 0.296 64 T C -1.181 173.379 174.700 -0.233 0.000 1.015 64 T CA -0.428 61.428 62.100 -0.407 0.000 0.954 64 T CB 0.865 69.487 68.868 -0.410 0.000 0.950 64 T HN 0.333 nan 8.240 nan 0.000 0.450 65 V N 6.970 126.795 119.914 -0.149 0.000 2.483 65 V HA 0.804 4.924 4.120 0.000 0.000 0.295 65 V C -0.872 175.211 176.094 -0.018 0.000 1.035 65 V CA -0.610 61.666 62.300 -0.040 0.000 0.896 65 V CB 1.356 33.226 31.823 0.078 0.000 0.986 65 V HN 0.946 nan 8.190 nan 0.000 0.447 66 R N 4.420 124.921 120.500 0.001 0.000 2.548 66 R HA 0.730 5.070 4.340 0.000 0.000 0.280 66 R C -0.341 175.973 176.300 0.024 0.000 1.061 66 R CA -0.302 55.803 56.100 0.009 0.000 0.915 66 R CB 2.020 32.312 30.300 -0.013 0.000 1.210 66 R HN 1.358 nan 8.270 nan 0.000 0.442 67 G N 0.831 109.652 108.800 0.034 0.000 2.674 67 G HA2 0.331 4.291 3.960 0.000 0.000 0.686 67 G HA3 0.331 4.291 3.960 0.000 0.000 0.686 67 G C 0.288 175.209 174.900 0.035 0.000 1.195 67 G CA -0.149 44.968 45.100 0.029 0.000 0.776 67 G HN 1.132 nan 8.290 nan 0.000 0.654 68 G N 0.060 108.874 108.800 0.025 0.000 2.531 68 G HA2 0.471 4.431 3.960 0.000 0.000 0.274 68 G HA3 0.471 4.431 3.960 0.000 0.000 0.274 68 G C 1.236 176.149 174.900 0.021 0.000 1.159 68 G CA 1.392 46.503 45.100 0.018 0.000 0.969 68 G HN 2.779 nan 8.290 nan 0.000 0.554 69 G N -1.644 107.162 108.800 0.010 0.000 2.658 69 G HA2 0.628 4.588 3.960 0.000 0.000 0.292 69 G HA3 0.628 4.588 3.960 0.000 0.000 0.292 69 G C 0.570 175.460 174.900 -0.018 0.000 1.320 69 G CA 0.549 45.648 45.100 -0.002 0.000 0.933 69 G HN 0.672 nan 8.290 nan 0.000 0.476 70 K N -0.126 120.240 120.400 -0.058 0.000 2.173 70 K HA -0.163 4.157 4.320 0.000 0.000 0.207 70 K C 2.566 179.009 176.600 -0.262 0.000 1.046 70 K CA 1.811 58.008 56.287 -0.150 0.000 0.929 70 K CB -0.074 32.268 32.500 -0.262 0.000 0.720 70 K HN 0.352 nan 8.250 nan 0.000 0.453 71 S N 0.055 115.630 115.700 -0.208 0.000 2.362 71 S HA -0.046 4.424 4.470 0.000 0.000 0.221 71 S C 2.141 176.668 174.600 -0.123 0.000 1.032 71 S CA 1.163 59.239 58.200 -0.207 0.000 0.973 71 S CB -0.318 62.790 63.200 -0.153 0.000 0.849 71 S HN 0.449 nan 8.310 nan 0.000 0.465 72 G N 0.554 109.312 108.800 -0.070 0.000 2.462 72 G HA2 -0.193 3.767 3.960 0.000 0.000 0.220 72 G HA3 -0.193 3.767 3.960 0.000 0.000 0.220 72 G C 1.436 176.328 174.900 -0.014 0.000 1.121 72 G CA 0.712 45.792 45.100 -0.033 0.000 0.758 72 G HN 0.608 nan 8.290 nan 0.000 0.559 73 Q N -0.438 119.362 119.800 -0.001 0.000 2.096 73 Q HA 0.138 4.478 4.340 0.000 0.000 0.197 73 Q C 2.583 178.626 176.000 0.072 0.000 0.964 73 Q CA 0.545 56.387 55.803 0.065 0.000 0.838 73 Q CB -0.086 28.749 28.738 0.161 0.000 0.906 73 Q HN 0.504 nan 8.270 nan 0.000 0.444 74 I N 1.247 121.801 120.570 -0.027 0.000 2.286 74 I HA -0.276 3.894 4.170 0.000 0.000 0.248 74 I C 1.651 177.764 176.117 -0.008 0.000 1.115 74 I CA 1.043 62.317 61.300 -0.044 0.000 1.392 74 I CB -0.288 37.531 38.000 -0.301 0.000 1.065 74 I HN 0.205 nan 8.210 nan 0.000 0.418 75 D N 0.986 121.369 120.400 -0.029 0.000 2.144 75 D HA -0.104 4.536 4.640 0.000 0.000 0.200 75 D C 2.246 178.540 176.300 -0.010 0.000 0.978 75 D CA 1.427 55.417 54.000 -0.017 0.000 0.833 75 D CB 0.135 40.926 40.800 -0.016 0.000 0.961 75 D HN 0.342 nan 8.370 nan 0.000 0.470 76 A N 1.366 124.186 122.820 -0.001 0.000 1.845 76 A HA -0.147 4.173 4.320 0.000 0.000 0.215 76 A C 2.363 179.934 177.584 -0.023 0.000 1.195 76 A CA 0.872 52.905 52.037 -0.006 0.000 0.616 76 A CB -0.865 18.140 19.000 0.007 0.000 0.832 76 A HN 0.148 nan 8.150 nan 0.000 0.443 77 I N 0.108 120.682 120.570 0.008 0.000 2.143 77 I HA -0.386 3.784 4.170 0.000 0.000 0.245 77 I C 2.580 178.653 176.117 -0.074 0.000 1.068 77 I CA 2.212 63.505 61.300 -0.011 0.000 1.326 77 I CB -0.352 37.705 38.000 0.094 0.000 1.028 77 I HN 0.498 nan 8.210 nan 0.000 0.412 78 K N 1.020 121.377 120.400 -0.071 0.000 2.113 78 K HA -0.241 4.079 4.320 0.000 0.000 0.208 78 K C 2.260 178.747 176.600 -0.187 0.000 1.047 78 K CA 1.464 57.659 56.287 -0.153 0.000 0.928 78 K CB -0.129 32.292 32.500 -0.132 0.000 0.716 78 K HN 0.259 nan 8.250 nan 0.000 0.446 79 L N 1.060 122.215 121.223 -0.114 0.000 2.005 79 L HA -0.050 4.290 4.340 0.000 0.000 0.207 79 L C 2.366 179.165 176.870 -0.118 0.000 1.072 79 L CA 2.339 57.124 54.840 -0.091 0.000 0.744 79 L CB -1.661 40.372 42.059 -0.043 0.000 0.895 79 L HN 0.467 nan 8.230 nan 0.000 0.433 80 G N 0.586 109.307 108.800 -0.133 0.000 2.440 80 G HA2 -0.267 3.693 3.960 0.000 0.000 0.218 80 G HA3 -0.267 3.693 3.960 0.000 0.000 0.218 80 G C 1.560 176.342 174.900 -0.197 0.000 1.154 80 G CA 0.869 45.859 45.100 -0.182 0.000 0.767 80 G HN 0.341 nan 8.290 nan 0.000 0.552 81 I N 1.880 122.328 120.570 -0.203 0.000 2.179 81 I HA -0.126 4.044 4.170 0.000 0.000 0.242 81 I C 3.149 179.126 176.117 -0.233 0.000 1.088 81 I CA 1.293 62.451 61.300 -0.238 0.000 1.357 81 I CB -1.399 36.444 38.000 -0.263 0.000 1.051 81 I HN 0.263 nan 8.210 nan 0.000 0.409 82 A N 0.208 122.891 122.820 -0.228 0.000 2.167 82 A HA -0.135 4.185 4.320 0.000 0.000 0.214 82 A C 2.441 179.977 177.584 -0.079 0.000 1.151 82 A CA 0.897 52.827 52.037 -0.177 0.000 0.735 82 A CB -0.586 18.270 19.000 -0.240 0.000 0.802 82 A HN 0.434 nan 8.150 nan 0.000 0.467 83 R N -0.944 119.502 120.500 -0.090 0.000 2.223 83 R HA 0.241 4.581 4.340 0.000 0.000 0.198 83 R C 1.859 178.138 176.300 -0.036 0.000 0.984 83 R CA 1.049 57.121 56.100 -0.047 0.000 1.018 83 R CB -0.169 30.092 30.300 -0.066 0.000 0.945 83 R HN 0.326 nan 8.270 nan 0.000 0.479 84 A N 1.094 123.867 122.820 -0.078 0.000 1.975 84 A HA 0.002 4.322 4.320 0.000 0.000 0.215 84 A C 1.861 179.464 177.584 0.031 0.000 1.170 84 A CA 0.647 52.666 52.037 -0.029 0.000 0.656 84 A CB -0.134 18.805 19.000 -0.101 0.000 0.821 84 A HN 0.368 nan 8.150 nan 0.000 0.449 85 L N -2.554 118.632 121.223 -0.062 0.000 2.492 85 L HA 0.240 4.580 4.340 0.000 0.000 0.223 85 L C 1.710 178.553 176.870 -0.046 0.000 1.132 85 L CA 0.977 55.756 54.840 -0.101 0.000 0.850 85 L CB -0.714 41.215 42.059 -0.217 0.000 0.966 85 L HN 0.024 nan 8.230 nan 0.000 0.454 86 V N -0.745 119.190 119.914 0.035 0.000 3.174 86 V HA -0.041 4.079 4.120 0.000 0.000 0.254 86 V C 2.386 178.535 176.094 0.091 0.000 1.120 86 V CA 1.314 63.665 62.300 0.086 0.000 1.114 86 V CB 0.406 32.281 31.823 0.086 0.000 0.756 86 V HN 0.744 nan 8.190 nan 0.000 0.467 87 Q N -0.565 119.302 119.800 0.111 0.000 2.036 87 Q HA -0.120 4.220 4.340 0.000 0.000 0.195 87 Q C 0.797 176.890 176.000 0.155 0.000 0.971 87 Q CA 1.342 57.233 55.803 0.147 0.000 0.826 87 Q CB -0.121 28.747 28.738 0.215 0.000 0.896 87 Q HN 0.653 nan 8.270 nan 0.000 0.449 88 Y N 1.582 121.888 120.300 0.009 0.000 2.976 88 Y HA 0.265 4.815 4.550 0.000 0.000 0.389 88 Y C -0.622 175.258 175.900 -0.034 0.000 1.072 88 Y CA 0.090 58.174 58.100 -0.026 0.000 1.809 88 Y CB 0.037 38.491 38.460 -0.011 0.000 1.736 88 Y HN 0.179 nan 8.280 nan 0.000 0.471 89 N N 0.398 119.125 118.700 0.045 0.000 4.114 89 N HA -0.044 4.696 4.740 0.000 0.000 0.113 89 N C -2.892 172.713 175.510 0.159 0.000 1.134 89 N CA -0.078 53.000 53.050 0.046 0.000 2.032 89 N CB 0.535 38.876 38.487 -0.243 0.000 1.597 89 N HN -0.005 nan 8.380 nan 0.000 0.771 90 P HA 0.034 nan 4.420 nan 0.000 0.269 90 P C -0.010 177.385 177.300 0.158 0.000 1.376 90 P CA 0.708 63.883 63.100 0.125 0.000 0.775 90 P CB 0.229 31.969 31.700 0.068 0.000 1.345 91 D N -1.118 119.446 120.400 0.273 0.000 2.379 91 D HA -0.024 4.616 4.640 0.000 0.000 0.218 91 D C 0.670 177.053 176.300 0.140 0.000 1.006 91 D CA 0.489 54.602 54.000 0.189 0.000 0.893 91 D CB -0.312 40.598 40.800 0.184 0.000 1.019 91 D HN 0.257 nan 8.370 nan 0.000 0.503 92 Y N 1.471 121.804 120.300 0.054 0.000 2.885 92 Y HA 0.111 4.661 4.550 0.000 0.000 0.380 92 Y C 1.894 177.828 175.900 0.056 0.000 1.064 92 Y CA -0.111 58.024 58.100 0.057 0.000 1.676 92 Y CB -0.385 38.114 38.460 0.065 0.000 1.633 92 Y HN -0.194 nan 8.280 nan 0.000 0.473 93 R N 1.278 121.860 120.500 0.137 0.000 2.156 93 R HA 0.254 4.594 4.340 0.000 0.000 0.207 93 R C 1.112 177.448 176.300 0.060 0.000 1.040 93 R CA 0.718 56.876 56.100 0.097 0.000 1.013 93 R CB -0.160 30.183 30.300 0.073 0.000 0.931 93 R HN 0.153 nan 8.270 nan 0.000 0.465 94 A N 1.289 124.125 122.820 0.027 0.000 3.077 94 A HA 0.305 4.625 4.320 0.000 0.000 0.255 94 A C 0.059 177.646 177.584 0.004 0.000 1.728 94 A CA 0.330 52.367 52.037 0.001 0.000 1.383 94 A CB -0.545 18.440 19.000 -0.025 0.000 1.097 94 A HN 0.487 nan 8.150 nan 0.000 0.634 95 K N -1.845 118.577 120.400 0.037 0.000 1.796 95 K HA -0.020 4.300 4.320 0.000 0.000 0.105 95 K C 0.653 177.312 176.600 0.098 0.000 2.302 95 K CA 0.393 56.713 56.287 0.055 0.000 1.130 95 K CB -0.792 31.765 32.500 0.096 0.000 2.552 95 K HN 0.184 nan 8.250 nan 0.000 0.410 96 L N 1.720 123.027 121.223 0.141 0.000 2.109 96 L HA 0.302 4.642 4.340 0.000 0.000 0.207 96 L C 2.198 179.131 176.870 0.104 0.000 1.086 96 L CA 2.028 56.980 54.840 0.186 0.000 0.760 96 L CB -0.177 41.979 42.059 0.161 0.000 0.910 96 L HN 0.423 nan 8.230 nan 0.000 0.437 97 K N -1.026 119.406 120.400 0.054 0.000 2.121 97 K HA 0.087 4.407 4.320 0.000 0.000 0.203 97 K C -0.498 176.090 176.600 -0.020 0.000 1.041 97 K CA 0.633 56.932 56.287 0.021 0.000 0.969 97 K CB -0.745 31.769 32.500 0.023 0.000 0.799 97 K HN 0.152 nan 8.250 nan 0.000 0.456 98 P HA -0.193 nan 4.420 nan 0.000 0.211 98 P C 1.228 178.465 177.300 -0.105 0.000 1.179 98 P CA 0.845 63.914 63.100 -0.051 0.000 0.910 98 P CB 0.036 31.713 31.700 -0.038 0.000 0.785 99 L N -1.038 120.098 121.223 -0.146 0.000 2.549 99 L HA 0.070 4.410 4.340 0.000 0.000 0.229 99 L C 0.475 177.077 176.870 -0.447 0.000 1.158 99 L CA 1.443 56.104 54.840 -0.298 0.000 0.842 99 L CB -1.946 39.910 42.059 -0.338 0.000 0.952 99 L HN 0.204 nan 8.230 nan 0.000 0.452 100 G N 0.349 108.999 108.800 -0.249 0.000 2.434 100 G HA2 -0.314 3.646 3.960 0.000 0.000 0.224 100 G HA3 -0.314 3.646 3.960 0.000 0.000 0.224 100 G C 0.074 174.856 174.900 -0.196 0.000 0.807 100 G CA 0.230 45.226 45.100 -0.172 0.000 1.113 100 G HN 0.498 nan 8.290 nan 0.000 0.327 101 F N 1.436 121.388 119.950 0.004 0.000 2.936 101 F HA 0.299 4.826 4.527 0.000 0.000 0.334 101 F C 0.667 176.467 175.800 -0.001 0.000 1.170 101 F CA -0.622 57.378 58.000 0.001 0.000 1.104 101 F CB 0.766 39.767 39.000 0.002 0.000 1.216 101 F HN 0.393 nan 8.300 nan 0.000 0.518 102 L N 2.201 123.529 121.223 0.176 0.000 2.462 102 L HA 0.554 4.894 4.340 0.000 0.000 0.255 102 L C -1.309 175.601 176.870 0.068 0.000 1.076 102 L CA 0.430 55.331 54.840 0.102 0.000 0.920 102 L CB 0.628 42.738 42.059 0.085 0.000 1.214 102 L HN 0.007 nan 8.230 nan 0.000 0.472 103 T N 2.825 117.415 114.554 0.060 0.000 3.486 103 T HA 0.255 4.605 4.350 0.000 0.000 0.375 103 T C 0.943 175.664 174.700 0.035 0.000 1.459 103 T CA -0.764 61.361 62.100 0.041 0.000 1.151 103 T CB 2.053 70.943 68.868 0.037 0.000 1.336 103 T HN 0.329 nan 8.240 nan 0.000 0.477 104 R N 1.170 121.685 120.500 0.025 0.000 2.178 104 R HA -0.145 4.195 4.340 0.000 0.000 0.257 104 R C -0.114 176.198 176.300 0.020 0.000 1.163 104 R CA 1.442 57.554 56.100 0.019 0.000 0.981 104 R CB -0.742 29.568 30.300 0.016 0.000 0.878 104 R HN 0.841 nan 8.270 nan 0.000 0.454 105 D N -1.314 119.099 120.400 0.022 0.000 3.142 105 D HA -0.179 4.461 4.640 0.000 0.000 0.221 105 D C 0.301 176.608 176.300 0.012 0.000 1.193 105 D CA 0.985 54.994 54.000 0.015 0.000 0.900 105 D CB -0.691 40.117 40.800 0.014 0.000 0.886 105 D HN 0.403 nan 8.370 nan 0.000 0.399 106 A N 2.404 125.231 122.820 0.011 0.000 2.255 106 A HA -0.065 4.255 4.320 0.000 0.000 0.206 106 A C 1.029 178.617 177.584 0.007 0.000 1.193 106 A CA 0.300 52.343 52.037 0.010 0.000 0.794 106 A CB 0.099 19.105 19.000 0.010 0.000 0.794 106 A HN 0.401 nan 8.150 nan 0.000 0.481 107 R N 0.080 120.584 120.500 0.006 0.000 2.421 107 R HA 0.347 4.688 4.340 0.000 0.000 0.305 107 R C -0.351 175.951 176.300 0.003 0.000 1.039 107 R CA 0.353 56.456 56.100 0.004 0.000 1.003 107 R CB 0.473 30.775 30.300 0.003 0.000 0.959 107 R HN 0.286 nan 8.270 nan 0.000 0.427 108 V N -0.621 119.295 119.914 0.003 0.000 2.971 108 V HA 0.340 4.460 4.120 0.000 0.000 0.309 108 V C -0.002 176.093 176.094 0.002 0.000 1.130 108 V CA -1.288 61.014 62.300 0.002 0.000 0.964 108 V CB 2.082 33.906 31.823 0.003 0.000 1.029 108 V HN 0.429 nan 8.190 nan 0.000 0.427 109 V N 4.375 124.289 119.914 0.001 0.000 2.484 109 V HA 0.028 4.148 4.120 0.000 0.000 0.276 109 V C 1.064 177.159 176.094 0.002 0.000 0.976 109 V CA 0.806 63.107 62.300 0.002 0.000 1.141 109 V CB -1.143 30.680 31.823 0.002 0.000 0.975 109 V HN 1.134 nan 8.190 nan 0.000 0.466 110 E N 6.095 126.297 120.200 0.004 0.000 2.390 110 E HA 0.251 4.601 4.350 0.000 0.000 0.261 110 E C 0.597 177.198 176.600 0.002 0.000 1.076 110 E CA -0.932 55.470 56.400 0.003 0.000 0.905 110 E CB 0.969 30.672 29.700 0.005 0.000 0.984 110 E HN 0.583 nan 8.360 nan 0.000 0.427 111 R N 1.219 121.717 120.500 -0.003 0.000 2.651 111 R HA -0.175 4.165 4.340 0.000 0.000 0.269 111 R C -0.323 175.976 176.300 -0.002 0.000 0.979 111 R CA 0.772 56.866 56.100 -0.009 0.000 1.096 111 R CB 0.444 30.733 30.300 -0.019 0.000 0.927 111 R HN 0.739 nan 8.270 nan 0.000 0.430 112 K N 2.064 122.459 120.400 -0.008 0.000 2.207 112 K HA 0.269 4.589 4.320 0.000 0.000 0.255 112 K C -1.065 175.531 176.600 -0.007 0.000 0.941 112 K CA -0.755 55.535 56.287 0.006 0.000 0.825 112 K CB 1.270 33.777 32.500 0.011 0.000 1.119 112 K HN 0.359 nan 8.250 nan 0.000 0.430 113 K N 1.594 122.015 120.400 0.035 0.000 2.393 113 K HA 0.326 4.646 4.320 0.000 0.000 0.241 113 K C -0.918 175.783 176.600 0.168 0.000 1.055 113 K CA -0.481 55.855 56.287 0.081 0.000 0.951 113 K CB 0.499 33.109 32.500 0.182 0.000 1.285 113 K HN 0.547 nan 8.250 nan 0.000 0.500 114 Y N -1.672 118.608 120.300 -0.033 0.000 2.352 114 Y HA 0.464 5.014 4.550 0.000 0.000 0.326 114 Y C 1.095 176.952 175.900 -0.072 0.000 1.166 114 Y CA -1.164 56.907 58.100 -0.048 0.000 1.182 114 Y CB 0.902 39.338 38.460 -0.039 0.000 1.216 114 Y HN 0.703 nan 8.280 nan 0.000 0.474 115 G N 2.538 111.344 108.800 0.011 0.000 2.203 115 G HA2 -0.279 3.681 3.960 0.000 0.000 0.263 115 G HA3 -0.279 3.681 3.960 0.000 0.000 0.263 115 G C 0.039 174.861 174.900 -0.129 0.000 1.012 115 G CA 0.093 45.115 45.100 -0.130 0.000 0.749 115 G HN 0.534 nan 8.290 nan 0.000 0.512 116 K N -0.159 120.202 120.400 -0.065 0.000 3.278 116 K HA 0.236 4.556 4.320 0.000 0.000 0.200 116 K C 1.197 177.825 176.600 0.047 0.000 1.107 116 K CA -0.472 55.808 56.287 -0.010 0.000 0.923 116 K CB -0.084 32.444 32.500 0.048 0.000 0.787 116 K HN 0.395 nan 8.250 nan 0.000 0.481 117 H N 1.369 120.458 119.070 0.033 0.000 1.747 117 H HA -0.277 4.279 4.556 0.000 0.000 0.144 117 H C -0.140 175.202 175.328 0.023 0.000 1.234 117 H CA 1.927 57.991 56.048 0.026 0.000 1.736 117 H CB -0.001 29.772 29.762 0.019 0.000 2.089 117 H HN 0.209 nan 8.280 nan 0.000 0.875 118 K N -0.605 119.892 120.400 0.161 0.000 2.992 118 K HA 0.500 4.820 4.320 0.000 0.000 0.178 118 K C 0.623 177.261 176.600 0.063 0.000 1.122 118 K CA 0.469 56.810 56.287 0.089 0.000 0.926 118 K CB 1.638 34.179 32.500 0.068 0.000 1.121 118 K HN 0.358 nan 8.250 nan 0.000 0.610 119 A N 0.955 123.809 122.820 0.056 0.000 2.621 119 A HA -0.377 3.943 4.320 0.000 0.000 0.235 119 A C 1.577 179.188 177.584 0.045 0.000 0.477 119 A CA 2.462 54.525 52.037 0.043 0.000 1.115 119 A CB -0.878 18.140 19.000 0.030 0.000 1.400 119 A HN 0.632 nan 8.150 nan 0.000 0.691 120 R N -3.065 117.463 120.500 0.047 0.000 2.716 120 R HA 0.167 4.507 4.340 0.000 0.000 0.186 120 R C 0.854 177.185 176.300 0.052 0.000 0.830 120 R CA -0.122 56.003 56.100 0.042 0.000 1.059 120 R CB 0.104 30.423 30.300 0.032 0.000 1.531 120 R HN 0.341 nan 8.270 nan 0.000 0.633 121 R N 3.105 123.645 120.500 0.066 0.000 2.936 121 R HA 0.030 4.370 4.340 0.000 0.000 0.361 121 R C -0.958 175.416 176.300 0.124 0.000 0.873 121 R CA 0.296 56.447 56.100 0.085 0.000 1.041 121 R CB -0.492 29.859 30.300 0.085 0.000 0.924 121 R HN 0.185 nan 8.270 nan 0.000 0.401 122 A N 7.618 130.492 122.820 0.089 0.000 2.371 122 A HA 0.422 4.742 4.320 0.000 0.000 0.257 122 A C -1.902 175.767 177.584 0.142 0.000 1.089 122 A CA -1.235 50.847 52.037 0.075 0.000 0.794 122 A CB 0.191 19.208 19.000 0.029 0.000 1.029 122 A HN 0.608 nan 8.150 nan 0.000 0.488 123 P HA 0.061 nan 4.420 nan 0.000 0.272 123 P C -0.677 176.701 177.300 0.130 0.000 1.223 123 P CA -0.244 62.977 63.100 0.202 0.000 0.784 123 P CB 0.442 32.183 31.700 0.069 0.000 0.923 124 Q N 1.091 120.972 119.800 0.136 0.000 2.269 124 Q HA -0.079 4.261 4.340 0.000 0.000 0.300 124 Q C -0.139 175.962 176.000 0.169 0.000 1.070 124 Q CA 0.708 56.587 55.803 0.126 0.000 0.957 124 Q CB -0.069 28.725 28.738 0.093 0.000 1.131 124 Q HN 0.534 nan 8.270 nan 0.000 0.377 125 Y N 2.874 123.184 120.300 0.018 0.000 2.537 125 Y HA -0.075 4.475 4.550 0.000 0.000 0.339 125 Y C 0.795 176.699 175.900 0.007 0.000 1.066 125 Y CA -0.382 57.723 58.100 0.008 0.000 1.357 125 Y CB 0.620 39.083 38.460 0.005 0.000 1.175 125 Y HN 0.700 nan 8.280 nan 0.000 0.525 126 S N 4.644 120.587 115.700 0.406 0.000 2.309 126 S HA -0.121 4.349 4.470 0.000 0.000 0.206 126 S C 1.386 176.025 174.600 0.064 0.000 1.028 126 S CA 1.082 59.383 58.200 0.168 0.000 0.972 126 S CB -0.158 63.119 63.200 0.129 0.000 0.961 126 S HN 0.903 nan 8.310 nan 0.000 0.449 127 K N 0.162 120.659 120.400 0.162 0.000 3.443 127 K HA -0.268 4.052 4.320 0.000 0.000 0.323 127 K C 0.227 176.832 176.600 0.008 0.000 0.757 127 K CA 1.398 57.725 56.287 0.066 0.000 1.417 127 K CB -1.214 31.158 32.500 -0.213 0.000 1.338 127 K HN 0.554 nan 8.250 nan 0.000 0.459 128 R N 0.000 120.495 120.500 -0.009 0.000 2.786 128 R HA 0.000 4.340 4.340 0.000 0.000 0.208 128 R CA 0.000 56.094 56.100 -0.011 0.000 0.921 128 R CB 0.000 30.286 30.300 -0.023 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535