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 1dd4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTIDEIIEAI EKLTVSELAE LVKKLEDKFG VTAAAPVAVA AAPVAGAAAG DATA SEQUENCE AAQEEKTEFD VVLKSFGQNK IQVIKVVREI TGLGLKEAKD LVEKAGSPDA DATA SEQUENCE VIKSGVSKEE AEEIKKKLEE AGAEVELK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 T N -1.423 113.126 114.554 -0.007 0.000 2.868 2 T HA 0.498 4.849 4.350 0.002 0.000 0.292 2 T C 1.131 175.825 174.700 -0.010 0.000 1.028 2 T CA -0.630 61.465 62.100 -0.008 0.000 1.059 2 T CB 0.717 69.581 68.868 -0.007 0.000 0.991 2 T HN 0.591 nan 8.240 nan 0.000 0.531 3 I N 0.701 121.264 120.570 -0.012 0.000 2.194 3 I HA -0.210 3.961 4.170 0.002 0.000 0.246 3 I C 2.129 178.239 176.117 -0.012 0.000 1.093 3 I CA 1.611 62.904 61.300 -0.013 0.000 1.355 3 I CB -0.395 37.597 38.000 -0.014 0.000 1.046 3 I HN 0.673 nan 8.210 nan 0.000 0.413 4 D N 0.522 120.916 120.400 -0.010 0.000 2.117 4 D HA -0.166 4.475 4.640 0.002 0.000 0.198 4 D C 2.107 178.403 176.300 -0.008 0.000 0.982 4 D CA 1.017 55.012 54.000 -0.009 0.000 0.828 4 D CB -0.252 40.544 40.800 -0.007 0.000 0.967 4 D HN 0.380 nan 8.370 nan 0.000 0.464 5 E N 0.119 120.314 120.200 -0.008 0.000 2.097 5 E HA -0.157 4.194 4.350 0.002 0.000 0.196 5 E C 2.295 178.891 176.600 -0.008 0.000 1.000 5 E CA 0.674 57.070 56.400 -0.007 0.000 0.804 5 E CB -0.061 29.635 29.700 -0.006 0.000 0.740 5 E HN 0.341 nan 8.360 nan 0.000 0.454 6 I N 0.692 121.257 120.570 -0.010 0.000 2.252 6 I HA -0.257 3.914 4.170 0.002 0.000 0.245 6 I C 2.386 178.497 176.117 -0.011 0.000 1.102 6 I CA 0.890 62.184 61.300 -0.011 0.000 1.385 6 I CB -0.251 37.740 38.000 -0.015 0.000 1.064 6 I HN 0.107 nan 8.210 nan 0.000 0.414 7 I N 0.369 120.932 120.570 -0.011 0.000 2.226 7 I HA -0.255 3.916 4.170 0.002 0.000 0.245 7 I C 2.688 178.799 176.117 -0.009 0.000 1.100 7 I CA 1.287 62.581 61.300 -0.011 0.000 1.374 7 I CB -0.408 37.586 38.000 -0.011 0.000 1.057 7 I HN 0.286 nan 8.210 nan 0.000 0.413 8 E N 1.126 121.321 120.200 -0.008 0.000 2.023 8 E HA -0.258 4.093 4.350 0.002 0.000 0.196 8 E C 2.332 178.928 176.600 -0.007 0.000 1.003 8 E CA 1.651 58.047 56.400 -0.007 0.000 0.809 8 E CB -0.144 29.552 29.700 -0.006 0.000 0.755 8 E HN 0.459 nan 8.360 nan 0.000 0.449 9 A N 1.285 124.101 122.820 -0.007 0.000 1.927 9 A HA -0.228 4.093 4.320 0.002 0.000 0.220 9 A C 2.267 179.847 177.584 -0.006 0.000 1.185 9 A CA 1.595 53.628 52.037 -0.006 0.000 0.639 9 A CB -0.775 18.222 19.000 -0.005 0.000 0.820 9 A HN 0.281 nan 8.150 nan 0.000 0.451 10 I N -0.542 120.024 120.570 -0.007 0.000 2.202 10 I HA -0.227 3.944 4.170 0.002 0.000 0.242 10 I C 2.021 178.134 176.117 -0.008 0.000 1.091 10 I CA 1.512 62.807 61.300 -0.008 0.000 1.368 10 I CB -0.365 37.629 38.000 -0.010 0.000 1.058 10 I HN 0.421 nan 8.210 nan 0.000 0.410 11 E N 0.520 120.715 120.200 -0.008 0.000 2.533 11 E HA -0.151 4.200 4.350 0.002 0.000 0.201 11 E C 1.372 177.967 176.600 -0.009 0.000 1.097 11 E CA 0.439 56.834 56.400 -0.009 0.000 0.887 11 E CB 0.062 29.757 29.700 -0.008 0.000 0.855 11 E HN 0.445 nan 8.360 nan 0.000 0.540 12 K N -0.062 120.333 120.400 -0.008 0.000 2.373 12 K HA 0.184 4.505 4.320 0.002 0.000 0.200 12 K C 0.319 176.915 176.600 -0.008 0.000 1.054 12 K CA -0.173 56.109 56.287 -0.008 0.000 1.065 12 K CB 0.688 33.184 32.500 -0.007 0.000 0.886 12 K HN 0.022 nan 8.250 nan 0.000 0.546 13 L N 1.949 123.168 121.223 -0.007 0.000 2.464 13 L HA 0.063 4.404 4.340 0.002 0.000 0.264 13 L C 1.016 177.881 176.870 -0.009 0.000 1.199 13 L CA -0.192 54.645 54.840 -0.006 0.000 0.818 13 L CB 0.536 42.593 42.059 -0.004 0.000 1.102 13 L HN 0.161 nan 8.230 nan 0.000 0.473 14 T N -1.683 112.866 114.554 -0.009 0.000 2.847 14 T HA 0.214 4.565 4.350 0.002 0.000 0.279 14 T C 1.247 175.941 174.700 -0.010 0.000 0.984 14 T CA -0.900 61.192 62.100 -0.012 0.000 0.988 14 T CB 1.380 70.241 68.868 -0.013 0.000 1.040 14 T HN 0.251 nan 8.240 nan 0.000 0.528 15 V N 1.715 121.621 119.914 -0.013 0.000 2.317 15 V HA -0.203 3.918 4.120 0.002 0.000 0.251 15 V C 2.975 179.066 176.094 -0.005 0.000 1.065 15 V CA 2.543 64.837 62.300 -0.010 0.000 1.049 15 V CB -1.213 30.602 31.823 -0.013 0.000 0.651 15 V HN 1.018 nan 8.190 nan 0.000 0.450 16 S N -0.918 114.779 115.700 -0.005 0.000 2.371 16 S HA -0.174 4.298 4.470 0.002 0.000 0.224 16 S C 1.913 176.514 174.600 0.001 0.000 1.029 16 S CA 1.298 59.498 58.200 -0.001 0.000 0.978 16 S CB -0.234 62.966 63.200 -0.001 0.000 0.833 16 S HN 0.687 nan 8.310 nan 0.000 0.466 17 E N 0.974 121.174 120.200 0.000 0.000 2.077 17 E HA -0.096 4.255 4.350 0.002 0.000 0.193 17 E C 1.939 178.542 176.600 0.004 0.000 0.989 17 E CA 0.891 57.292 56.400 0.002 0.000 0.800 17 E CB -0.260 29.440 29.700 0.000 0.000 0.746 17 E HN 0.388 nan 8.360 nan 0.000 0.452 18 L N 0.361 121.585 121.223 0.001 0.000 2.093 18 L HA -0.168 4.173 4.340 0.002 0.000 0.208 18 L C 2.488 179.361 176.870 0.005 0.000 1.085 18 L CA 0.953 55.794 54.840 0.002 0.000 0.755 18 L CB -0.397 41.661 42.059 -0.002 0.000 0.904 18 L HN 0.140 nan 8.230 nan 0.000 0.435 19 A N 0.141 122.963 122.820 0.005 0.000 1.845 19 A HA -0.248 4.073 4.320 0.002 0.000 0.215 19 A C 2.180 179.771 177.584 0.011 0.000 1.195 19 A CA 1.861 53.902 52.037 0.007 0.000 0.616 19 A CB -0.613 18.390 19.000 0.006 0.000 0.832 19 A HN 0.418 nan 8.150 nan 0.000 0.443 20 E N -0.571 119.635 120.200 0.011 0.000 2.160 20 E HA -0.186 4.165 4.350 0.002 0.000 0.195 20 E C 1.986 178.599 176.600 0.020 0.000 0.991 20 E CA 1.158 57.566 56.400 0.014 0.000 0.810 20 E CB -0.275 29.432 29.700 0.012 0.000 0.742 20 E HN 0.657 nan 8.360 nan 0.000 0.466 21 L N 0.339 121.573 121.223 0.019 0.000 2.005 21 L HA -0.164 4.177 4.340 0.002 0.000 0.207 21 L C 2.246 179.135 176.870 0.033 0.000 1.072 21 L CA 1.048 55.903 54.840 0.026 0.000 0.744 21 L CB -0.118 41.951 42.059 0.017 0.000 0.895 21 L HN -0.029 nan 8.230 nan 0.000 0.433 22 V N 0.412 120.340 119.914 0.024 0.000 2.295 22 V HA -0.321 3.801 4.120 0.002 0.000 0.246 22 V C 2.632 178.749 176.094 0.038 0.000 1.049 22 V CA 2.283 64.599 62.300 0.027 0.000 1.024 22 V CB -0.798 31.035 31.823 0.016 0.000 0.648 22 V HN 0.512 nan 8.190 nan 0.000 0.447 23 K N 0.402 120.821 120.400 0.031 0.000 2.009 23 K HA -0.251 4.070 4.320 0.002 0.000 0.210 23 K C 2.289 178.915 176.600 0.043 0.000 1.049 23 K CA 1.873 58.179 56.287 0.031 0.000 0.929 23 K CB -0.216 32.297 32.500 0.022 0.000 0.714 23 K HN 0.355 nan 8.250 nan 0.000 0.440 24 K N 0.521 120.949 120.400 0.045 0.000 2.113 24 K HA -0.160 4.161 4.320 0.002 0.000 0.208 24 K C 2.184 178.846 176.600 0.103 0.000 1.047 24 K CA 1.592 57.912 56.287 0.056 0.000 0.928 24 K CB -0.177 32.355 32.500 0.054 0.000 0.716 24 K HN 0.238 nan 8.250 nan 0.000 0.446 25 L N 0.665 121.968 121.223 0.133 0.000 2.093 25 L HA -0.192 4.149 4.340 0.002 0.000 0.208 25 L C 2.250 179.263 176.870 0.239 0.000 1.085 25 L CA 1.305 56.288 54.840 0.238 0.000 0.755 25 L CB -0.300 41.834 42.059 0.126 0.000 0.904 25 L HN 0.255 nan 8.230 nan 0.000 0.435 26 E N -0.090 120.184 120.200 0.124 0.000 2.072 26 E HA -0.210 4.141 4.350 0.002 0.000 0.191 26 E C 1.742 178.384 176.600 0.070 0.000 0.985 26 E CA 1.242 57.698 56.400 0.094 0.000 0.801 26 E CB 0.055 29.788 29.700 0.055 0.000 0.750 26 E HN 0.447 nan 8.360 nan 0.000 0.452 27 D N 0.342 120.767 120.400 0.042 0.000 2.144 27 D HA -0.146 4.495 4.640 0.002 0.000 0.200 27 D C 1.785 178.058 176.300 -0.046 0.000 0.978 27 D CA 1.013 55.014 54.000 0.001 0.000 0.833 27 D CB -0.042 40.755 40.800 -0.005 0.000 0.961 27 D HN 0.069 nan 8.370 nan 0.000 0.470 28 K N -0.414 119.942 120.400 -0.073 0.000 2.067 28 K HA -0.026 4.295 4.320 0.002 0.000 0.203 28 K C 1.203 177.509 176.600 -0.489 0.000 1.048 28 K CA 0.689 56.787 56.287 -0.315 0.000 0.954 28 K CB 0.064 32.298 32.500 -0.443 0.000 0.737 28 K HN 0.025 nan 8.250 nan 0.000 0.444 29 F N 0.535 120.484 119.950 -0.000 0.000 2.678 29 F HA 0.332 4.860 4.527 0.002 0.000 0.305 29 F C 0.647 176.446 175.800 -0.000 0.000 1.090 29 F CA 0.179 58.178 58.000 -0.000 0.000 1.272 29 F CB 1.025 40.025 39.000 -0.000 0.000 1.060 29 F HN 0.205 nan 8.300 nan 0.000 0.576 30 G N 0.655 109.529 108.800 0.123 0.000 2.733 30 G HA2 -0.163 3.798 3.960 0.002 0.000 0.686 30 G HA3 -0.163 3.798 3.960 0.002 0.000 0.686 30 G C 0.565 175.516 174.900 0.086 0.000 1.373 30 G CA -0.483 44.665 45.100 0.079 0.000 0.838 30 G HN 0.468 nan 8.290 nan 0.000 0.588 31 V N -1.838 118.108 119.914 0.053 0.000 2.548 31 V HA -0.030 4.091 4.120 0.002 0.000 0.249 31 V C 2.614 178.731 176.094 0.039 0.000 1.055 31 V CA 2.865 65.192 62.300 0.044 0.000 1.065 31 V CB -1.396 30.444 31.823 0.028 0.000 0.681 31 V HN 1.087 nan 8.190 nan 0.000 0.462 32 T N 1.800 116.377 114.554 0.038 0.000 2.595 32 T HA -0.148 4.203 4.350 0.002 0.000 0.264 32 T C 2.162 176.879 174.700 0.028 0.000 1.058 32 T CA 2.511 64.629 62.100 0.030 0.000 1.166 32 T CB -0.743 68.143 68.868 0.030 0.000 0.863 32 T HN 0.764 nan 8.240 nan 0.000 0.415 33 A N 1.055 123.903 122.820 0.046 0.000 1.969 33 A HA 0.319 4.640 4.320 0.002 0.000 0.218 33 A C 2.515 180.101 177.584 0.003 0.000 1.169 33 A CA 1.576 53.631 52.037 0.030 0.000 0.635 33 A CB -0.828 18.216 19.000 0.073 0.000 0.810 33 A HN 0.519 nan 8.150 nan 0.000 0.445 34 A N -0.363 122.480 122.820 0.039 0.000 2.067 34 A HA 0.363 4.684 4.320 0.002 0.000 0.217 34 A C 2.361 179.948 177.584 0.004 0.000 1.156 34 A CA 1.343 53.394 52.037 0.022 0.000 0.683 34 A CB -0.762 18.283 19.000 0.075 0.000 0.808 34 A HN 0.962 nan 8.150 nan 0.000 0.455 35 A N 0.897 123.722 122.820 0.009 0.000 1.958 35 A HA -0.128 4.193 4.320 0.002 0.000 0.221 35 A C 0.224 177.804 177.584 -0.006 0.000 1.178 35 A CA 2.115 54.154 52.037 0.004 0.000 0.642 35 A CB -1.656 17.347 19.000 0.006 0.000 0.816 35 A HN 0.460 nan 8.150 nan 0.000 0.453 36 P HA -0.103 nan 4.420 nan 0.000 0.214 36 P C 1.633 178.919 177.300 -0.023 0.000 1.163 36 P CA 1.346 64.433 63.100 -0.021 0.000 0.883 36 P CB -0.122 31.559 31.700 -0.031 0.000 0.788 37 V N -0.125 119.770 119.914 -0.031 0.000 2.515 37 V HA -0.232 3.889 4.120 0.002 0.000 0.250 37 V C 2.393 178.478 176.094 -0.015 0.000 1.058 37 V CA 2.042 64.325 62.300 -0.028 0.000 1.064 37 V CB -1.690 30.109 31.823 -0.041 0.000 0.675 37 V HN 0.090 nan 8.190 nan 0.000 0.461 38 A N 0.653 123.468 122.820 -0.008 0.000 1.858 38 A HA -0.177 4.144 4.320 0.002 0.000 0.216 38 A C 2.359 179.941 177.584 -0.002 0.000 1.190 38 A CA 2.256 54.292 52.037 -0.001 0.000 0.617 38 A CB -0.810 18.193 19.000 0.005 0.000 0.827 38 A HN 0.727 nan 8.150 nan 0.000 0.443 39 V N -3.163 116.749 119.914 -0.004 0.000 3.380 39 V HA 0.294 4.415 4.120 0.002 0.000 0.268 39 V C 2.023 178.113 176.094 -0.006 0.000 1.168 39 V CA 1.629 63.926 62.300 -0.004 0.000 1.156 39 V CB -0.570 31.251 31.823 -0.004 0.000 0.785 39 V HN 0.524 nan 8.190 nan 0.000 0.487 40 A N 0.166 122.980 122.820 -0.009 0.000 1.997 40 A HA 0.570 4.891 4.320 0.002 0.000 0.212 40 A C 2.336 179.914 177.584 -0.009 0.000 1.178 40 A CA 1.143 53.173 52.037 -0.011 0.000 0.698 40 A CB -0.481 18.510 19.000 -0.015 0.000 0.842 40 A HN 0.860 nan 8.150 nan 0.000 0.458 41 A N 0.026 122.841 122.820 -0.009 0.000 1.970 41 A HA 0.346 4.667 4.320 0.002 0.000 0.216 41 A C 2.397 179.978 177.584 -0.005 0.000 1.170 41 A CA 1.484 53.517 52.037 -0.007 0.000 0.645 41 A CB -0.890 18.107 19.000 -0.006 0.000 0.816 41 A HN 0.954 nan 8.150 nan 0.000 0.447 42 A N 0.934 123.751 122.820 -0.004 0.000 1.881 42 A HA -0.185 4.136 4.320 0.002 0.000 0.219 42 A C 0.264 177.846 177.584 -0.004 0.000 1.215 42 A CA 2.346 54.381 52.037 -0.003 0.000 0.648 42 A CB -1.935 17.064 19.000 -0.002 0.000 0.832 42 A HN 0.443 nan 8.150 nan 0.000 0.455 43 P HA -0.073 nan 4.420 nan 0.000 0.218 43 P C 1.549 178.846 177.300 -0.006 0.000 1.149 43 P CA 1.260 64.357 63.100 -0.005 0.000 0.817 43 P CB -0.111 31.586 31.700 -0.005 0.000 0.785 44 V N 0.277 120.187 119.914 -0.007 0.000 2.295 44 V HA -0.253 3.868 4.120 0.002 0.000 0.246 44 V C 2.432 178.521 176.094 -0.008 0.000 1.049 44 V CA 2.312 64.608 62.300 -0.008 0.000 1.024 44 V CB -1.761 30.058 31.823 -0.008 0.000 0.648 44 V HN 0.108 nan 8.190 nan 0.000 0.447 45 A N 0.486 123.301 122.820 -0.007 0.000 1.969 45 A HA -0.010 4.311 4.320 0.002 0.000 0.218 45 A C 2.372 179.951 177.584 -0.009 0.000 1.169 45 A CA 1.662 53.694 52.037 -0.008 0.000 0.635 45 A CB -1.032 17.965 19.000 -0.005 0.000 0.810 45 A HN 0.533 nan 8.150 nan 0.000 0.445 46 G N -0.525 108.270 108.800 -0.007 0.000 2.408 46 G HA2 0.056 4.018 3.960 0.002 0.000 0.217 46 G HA3 0.056 4.018 3.960 0.002 0.000 0.217 46 G C 1.664 176.559 174.900 -0.009 0.000 1.150 46 G CA 1.221 46.316 45.100 -0.007 0.000 0.776 46 G HN 0.722 nan 8.290 nan 0.000 0.542 47 A N 1.126 123.940 122.820 -0.010 0.000 1.897 47 A HA 0.373 4.694 4.320 0.002 0.000 0.215 47 A C 2.787 180.361 177.584 -0.015 0.000 1.181 47 A CA 1.968 53.998 52.037 -0.011 0.000 0.620 47 A CB -0.686 18.307 19.000 -0.010 0.000 0.821 47 A HN 0.683 nan 8.150 nan 0.000 0.443 48 A N 0.017 122.828 122.820 -0.016 0.000 1.933 48 A HA 0.166 4.487 4.320 0.002 0.000 0.218 48 A C 2.489 180.057 177.584 -0.026 0.000 1.175 48 A CA 2.021 54.046 52.037 -0.020 0.000 0.628 48 A CB -1.000 17.990 19.000 -0.018 0.000 0.814 48 A HN 0.999 nan 8.150 nan 0.000 0.444 49 A N -0.311 122.496 122.820 -0.022 0.000 1.865 49 A HA 0.067 4.388 4.320 0.002 0.000 0.217 49 A C 2.474 180.041 177.584 -0.030 0.000 1.191 49 A CA 2.152 54.174 52.037 -0.024 0.000 0.623 49 A CB -1.556 17.434 19.000 -0.016 0.000 0.826 49 A HN 0.763 nan 8.150 nan 0.000 0.444 50 G N -0.609 108.177 108.800 -0.023 0.000 2.459 50 G HA2 -0.046 3.915 3.960 0.002 0.000 0.217 50 G HA3 -0.046 3.915 3.960 0.002 0.000 0.217 50 G C 1.819 176.700 174.900 -0.031 0.000 1.183 50 G CA 1.895 46.981 45.100 -0.023 0.000 0.776 50 G HN 0.900 nan 8.290 nan 0.000 0.552 51 A N 1.387 124.189 122.820 -0.031 0.000 1.884 51 A HA 0.061 4.382 4.320 0.002 0.000 0.219 51 A C 2.884 180.436 177.584 -0.053 0.000 1.197 51 A CA 2.976 54.992 52.037 -0.035 0.000 0.637 51 A CB -1.161 17.820 19.000 -0.030 0.000 0.827 51 A HN 1.053 nan 8.150 nan 0.000 0.450 52 A N -0.904 121.879 122.820 -0.063 0.000 1.869 52 A HA -0.328 3.993 4.320 0.002 0.000 0.218 52 A C 2.179 179.684 177.584 -0.132 0.000 1.203 52 A CA 2.751 54.730 52.037 -0.097 0.000 0.638 52 A CB -0.868 18.076 19.000 -0.093 0.000 0.831 52 A HN 0.647 nan 8.150 nan 0.000 0.450 53 Q N -0.154 119.581 119.800 -0.108 0.000 2.014 53 Q HA -0.234 4.107 4.340 0.002 0.000 0.207 53 Q C 1.922 177.870 176.000 -0.086 0.000 0.993 53 Q CA 2.343 58.082 55.803 -0.105 0.000 0.850 53 Q CB -0.473 28.235 28.738 -0.051 0.000 0.916 53 Q HN 0.688 nan 8.270 nan 0.000 0.417 54 E N 0.065 120.233 120.200 -0.054 0.000 2.501 54 E HA -0.180 4.171 4.350 0.002 0.000 0.203 54 E C -0.267 176.308 176.600 -0.042 0.000 1.072 54 E CA 0.809 57.188 56.400 -0.035 0.000 0.885 54 E CB 0.084 29.769 29.700 -0.025 0.000 0.813 54 E HN 0.597 nan 8.360 nan 0.000 0.556 55 E N 0.064 120.220 120.200 -0.073 0.000 2.968 55 E HA 0.073 4.424 4.350 0.002 0.000 0.202 55 E C -0.499 176.035 176.600 -0.109 0.000 0.979 55 E CA -0.299 56.059 56.400 -0.070 0.000 1.192 55 E CB 0.544 30.206 29.700 -0.064 0.000 1.059 55 E HN -0.053 nan 8.360 nan 0.000 0.470 56 K N 0.710 121.024 120.400 -0.143 0.000 2.914 56 K HA -0.173 4.148 4.320 0.002 0.000 0.253 56 K C -0.374 175.914 176.600 -0.520 0.000 0.986 56 K CA 1.436 57.582 56.287 -0.236 0.000 0.730 56 K CB -2.318 30.207 32.500 0.042 0.000 1.228 56 K HN 0.409 nan 8.250 nan 0.000 0.483 57 T N -1.251 113.022 114.554 -0.468 0.000 2.779 57 T HA 0.622 4.973 4.350 0.002 0.000 0.280 57 T C -0.496 173.857 174.700 -0.578 0.000 0.987 57 T CA -0.980 60.865 62.100 -0.425 0.000 0.966 57 T CB 1.658 70.408 68.868 -0.197 0.000 0.933 57 T HN 0.240 nan 8.240 nan 0.000 0.442 58 E N 0.911 120.676 120.200 -0.725 0.000 7.553 58 E HA -0.133 4.218 4.350 0.002 0.000 0.436 58 E C -1.340 174.854 176.600 -0.678 0.000 0.418 58 E CA 0.255 56.367 56.400 -0.480 0.000 0.779 58 E CB -0.446 29.124 29.700 -0.217 0.000 0.959 58 E HN 0.671 nan 8.360 nan 0.000 0.263 59 F N 1.399 121.351 119.950 0.003 0.000 2.640 59 F HA 0.555 5.082 4.527 -0.001 0.000 0.324 59 F C 0.498 176.301 175.800 0.004 0.000 1.077 59 F CA -0.827 57.175 58.000 0.004 0.000 0.965 59 F CB 1.143 40.145 39.000 0.003 0.000 1.351 59 F HN 0.343 nan 8.300 nan 0.000 0.487 60 D N -0.886 119.640 120.400 0.211 0.000 2.450 60 D HA 0.598 5.239 4.640 0.002 0.000 0.238 60 D C -1.423 174.932 176.300 0.091 0.000 1.020 60 D CA -0.742 53.328 54.000 0.115 0.000 1.010 60 D CB 1.847 42.691 40.800 0.073 0.000 1.342 60 D HN 0.256 nan 8.370 nan 0.000 0.530 61 V N 0.709 120.659 119.914 0.061 0.000 2.349 61 V HA 0.332 4.453 4.120 0.002 0.000 0.284 61 V C -0.207 175.909 176.094 0.036 0.000 1.014 61 V CA -0.816 61.510 62.300 0.042 0.000 0.826 61 V CB 1.239 33.083 31.823 0.034 0.000 1.009 61 V HN 0.495 nan 8.190 nan 0.000 0.431 62 V N 5.688 125.621 119.914 0.032 0.000 2.472 62 V HA 0.406 4.527 4.120 0.002 0.000 0.290 62 V C 0.154 176.263 176.094 0.025 0.000 1.037 62 V CA -0.647 61.670 62.300 0.029 0.000 0.908 62 V CB 2.061 33.900 31.823 0.026 0.000 0.985 62 V HN 0.649 nan 8.190 nan 0.000 0.454 63 L N 4.564 125.805 121.223 0.031 0.000 2.283 63 L HA 0.300 4.641 4.340 0.002 0.000 0.287 63 L C 1.366 178.246 176.870 0.018 0.000 1.073 63 L CA 0.040 54.900 54.840 0.035 0.000 0.822 63 L CB 0.897 42.993 42.059 0.061 0.000 1.186 63 L HN 0.788 nan 8.230 nan 0.000 0.436 64 K N 2.035 122.434 120.400 -0.001 0.000 2.166 64 K HA 0.027 4.348 4.320 0.002 0.000 0.201 64 K C 0.401 176.963 176.600 -0.063 0.000 1.052 64 K CA 0.395 56.668 56.287 -0.024 0.000 0.969 64 K CB 0.480 32.965 32.500 -0.026 0.000 0.761 64 K HN 0.493 nan 8.250 nan 0.000 0.459 65 S N -0.780 114.877 115.700 -0.071 0.000 2.533 65 S HA 0.253 4.724 4.470 0.002 0.000 0.271 65 S C -0.134 174.415 174.600 -0.085 0.000 1.143 65 S CA -0.866 57.227 58.200 -0.179 0.000 0.891 65 S CB 0.633 63.711 63.200 -0.204 0.000 1.105 65 S HN 0.223 nan 8.310 nan 0.000 0.468 66 F N 2.587 122.538 119.950 0.002 0.000 2.797 66 F HA 0.607 5.136 4.527 0.002 0.000 0.302 66 F C 1.287 177.088 175.800 0.001 0.000 1.130 66 F CA 0.024 58.024 58.000 0.002 0.000 1.387 66 F CB -1.056 37.945 39.000 0.002 0.000 1.107 66 F HN 0.997 nan 8.300 nan 0.000 0.577 67 G N 1.039 109.865 108.800 0.044 0.000 2.552 67 G HA2 -0.306 3.655 3.960 0.002 0.000 0.265 67 G HA3 -0.306 3.655 3.960 0.002 0.000 0.265 67 G C 0.567 175.551 174.900 0.140 0.000 1.234 67 G CA 0.431 45.569 45.100 0.063 0.000 0.944 67 G HN 0.288 nan 8.290 nan 0.000 0.568 68 Q N 0.278 120.139 119.800 0.101 0.000 2.331 68 Q HA 0.070 4.411 4.340 0.002 0.000 0.203 68 Q C 1.156 177.220 176.000 0.108 0.000 0.944 68 Q CA 0.989 56.849 55.803 0.095 0.000 0.892 68 Q CB 0.071 28.840 28.738 0.052 0.000 0.983 68 Q HN 0.484 nan 8.270 nan 0.000 0.482 69 N N 0.740 119.507 118.700 0.112 0.000 2.746 69 N HA 0.079 4.820 4.740 0.002 0.000 0.250 69 N C 0.383 175.929 175.510 0.061 0.000 1.146 69 N CA -0.030 53.063 53.050 0.070 0.000 0.828 69 N CB 0.801 39.312 38.487 0.039 0.000 1.158 69 N HN -0.046 nan 8.380 nan 0.000 0.519 70 K N 2.614 123.025 120.400 0.019 0.000 2.103 70 K HA -0.076 4.245 4.320 0.002 0.000 0.207 70 K C 1.344 177.858 176.600 -0.143 0.000 1.048 70 K CA 1.098 57.273 56.287 -0.186 0.000 0.930 70 K CB 0.183 32.315 32.500 -0.613 0.000 0.716 70 K HN 0.381 nan 8.250 nan 0.000 0.444 71 I N 1.268 121.782 120.570 -0.094 0.000 2.226 71 I HA -0.227 3.944 4.170 0.002 0.000 0.245 71 I C 2.463 178.558 176.117 -0.037 0.000 1.100 71 I CA 1.356 62.615 61.300 -0.068 0.000 1.374 71 I CB -1.324 36.647 38.000 -0.048 0.000 1.057 71 I HN 0.333 nan 8.210 nan 0.000 0.413 72 Q N 1.172 120.962 119.800 -0.015 0.000 2.119 72 Q HA -0.093 4.248 4.340 0.002 0.000 0.201 72 Q C 2.176 178.179 176.000 0.004 0.000 0.972 72 Q CA 1.478 57.281 55.803 -0.001 0.000 0.847 72 Q CB -0.304 28.441 28.738 0.011 0.000 0.903 72 Q HN 0.344 nan 8.270 nan 0.000 0.433 73 V N 0.265 120.186 119.914 0.011 0.000 2.427 73 V HA -0.205 3.916 4.120 0.002 0.000 0.248 73 V C 2.193 178.289 176.094 0.004 0.000 1.051 73 V CA 1.582 63.898 62.300 0.026 0.000 1.048 73 V CB -0.497 31.369 31.823 0.072 0.000 0.666 73 V HN 0.365 nan 8.190 nan 0.000 0.456 74 I N 0.064 120.618 120.570 -0.026 0.000 2.252 74 I HA -0.254 3.917 4.170 0.002 0.000 0.245 74 I C 2.571 178.677 176.117 -0.018 0.000 1.102 74 I CA 1.741 63.021 61.300 -0.033 0.000 1.385 74 I CB -0.390 37.574 38.000 -0.060 0.000 1.064 74 I HN 0.288 nan 8.210 nan 0.000 0.414 75 K N 1.125 121.515 120.400 -0.016 0.000 2.032 75 K HA -0.175 4.146 4.320 0.002 0.000 0.209 75 K C 2.069 178.668 176.600 -0.002 0.000 1.048 75 K CA 1.696 57.977 56.287 -0.009 0.000 0.927 75 K CB -0.029 32.466 32.500 -0.008 0.000 0.712 75 K HN 0.102 nan 8.250 nan 0.000 0.441 76 V N 0.800 120.716 119.914 0.002 0.000 2.261 76 V HA -0.232 3.889 4.120 0.002 0.000 0.246 76 V C 2.400 178.499 176.094 0.008 0.000 1.047 76 V CA 1.615 63.920 62.300 0.007 0.000 1.015 76 V CB -0.335 31.495 31.823 0.012 0.000 0.642 76 V HN 0.185 nan 8.190 nan 0.000 0.446 77 V N -0.004 119.916 119.914 0.010 0.000 2.282 77 V HA -0.349 3.772 4.120 0.002 0.000 0.249 77 V C 2.635 178.732 176.094 0.007 0.000 1.057 77 V CA 2.665 64.971 62.300 0.011 0.000 1.032 77 V CB -0.748 31.083 31.823 0.012 0.000 0.645 77 V HN 0.498 nan 8.190 nan 0.000 0.447 78 R N -0.496 120.004 120.500 0.001 0.000 2.120 78 R HA -0.192 4.149 4.340 0.002 0.000 0.234 78 R C 2.244 178.545 176.300 0.002 0.000 1.123 78 R CA 1.808 57.908 56.100 -0.000 0.000 0.975 78 R CB -0.118 30.180 30.300 -0.005 0.000 0.866 78 R HN 0.653 nan 8.270 nan 0.000 0.446 79 E N -0.029 120.173 120.200 0.003 0.000 2.072 79 E HA -0.141 4.210 4.350 0.002 0.000 0.190 79 E C 2.000 178.604 176.600 0.006 0.000 0.982 79 E CA 1.263 57.665 56.400 0.004 0.000 0.803 79 E CB -0.004 29.699 29.700 0.004 0.000 0.755 79 E HN 0.382 nan 8.360 nan 0.000 0.453 80 I N 0.972 121.547 120.570 0.008 0.000 2.252 80 I HA -0.217 3.955 4.170 0.002 0.000 0.245 80 I C 2.707 178.830 176.117 0.011 0.000 1.102 80 I CA 1.602 62.908 61.300 0.011 0.000 1.385 80 I CB -0.340 37.668 38.000 0.014 0.000 1.064 80 I HN 0.218 nan 8.210 nan 0.000 0.414 81 T N -2.761 111.799 114.554 0.010 0.000 3.037 81 T HA 0.273 4.624 4.350 0.002 0.000 0.251 81 T C 1.648 176.353 174.700 0.007 0.000 1.079 81 T CA 0.556 62.662 62.100 0.010 0.000 1.067 81 T CB 0.635 69.509 68.868 0.010 0.000 0.948 81 T HN 0.503 nan 8.240 nan 0.000 0.496 82 G N 1.082 109.885 108.800 0.005 0.000 2.184 82 G HA2 -0.218 3.743 3.960 0.002 0.000 0.264 82 G HA3 -0.218 3.743 3.960 0.002 0.000 0.264 82 G C -0.072 174.829 174.900 0.002 0.000 0.975 82 G CA 0.216 45.318 45.100 0.004 0.000 0.642 82 G HN 0.639 nan 8.290 nan 0.000 0.536 83 L N 1.735 122.960 121.223 0.003 0.000 2.483 83 L HA 0.556 4.897 4.340 0.002 0.000 0.276 83 L C 1.640 178.509 176.870 -0.002 0.000 1.213 83 L CA 0.968 55.809 54.840 0.001 0.000 0.843 83 L CB 0.260 42.320 42.059 0.002 0.000 1.107 83 L HN 0.385 nan 8.230 nan 0.000 0.487 84 G N 2.763 111.561 108.800 -0.003 0.000 2.712 84 G HA2 0.177 4.138 3.960 0.002 0.000 0.258 84 G HA3 0.177 4.138 3.960 0.002 0.000 0.258 84 G C 0.791 175.686 174.900 -0.008 0.000 1.241 84 G CA -0.525 44.572 45.100 -0.005 0.000 0.923 84 G HN 0.646 nan 8.290 nan 0.000 0.548 85 L N 0.144 121.360 121.223 -0.011 0.000 2.005 85 L HA -0.026 4.315 4.340 0.002 0.000 0.207 85 L C 3.016 179.874 176.870 -0.020 0.000 1.072 85 L CA 2.453 57.283 54.840 -0.016 0.000 0.744 85 L CB -0.670 41.379 42.059 -0.017 0.000 0.895 85 L HN 0.856 nan 8.230 nan 0.000 0.433 86 K N -0.710 119.680 120.400 -0.017 0.000 2.097 86 K HA -0.140 4.181 4.320 0.002 0.000 0.205 86 K C 1.570 178.160 176.600 -0.016 0.000 1.050 86 K CA 1.432 57.709 56.287 -0.018 0.000 0.938 86 K CB -0.527 31.965 32.500 -0.014 0.000 0.718 86 K HN 0.377 nan 8.250 nan 0.000 0.442 87 E N 1.514 121.708 120.200 -0.010 0.000 2.106 87 E HA -0.129 4.222 4.350 0.002 0.000 0.192 87 E C 2.177 178.773 176.600 -0.007 0.000 0.984 87 E CA 1.214 57.610 56.400 -0.006 0.000 0.806 87 E CB -0.343 29.356 29.700 -0.002 0.000 0.750 87 E HN 0.442 nan 8.360 nan 0.000 0.458 88 A N 2.317 125.130 122.820 -0.011 0.000 1.898 88 A HA -0.190 4.131 4.320 0.002 0.000 0.216 88 A C 2.248 179.818 177.584 -0.023 0.000 1.181 88 A CA 1.868 53.898 52.037 -0.012 0.000 0.620 88 A CB -0.507 18.485 19.000 -0.014 0.000 0.819 88 A HN 0.229 nan 8.150 nan 0.000 0.442 89 K N -0.316 120.063 120.400 -0.036 0.000 2.057 89 K HA -0.236 4.085 4.320 0.002 0.000 0.207 89 K C 1.775 178.348 176.600 -0.046 0.000 1.049 89 K CA 1.884 58.135 56.287 -0.061 0.000 0.931 89 K CB -0.299 32.163 32.500 -0.064 0.000 0.714 89 K HN 0.468 nan 8.250 nan 0.000 0.440 90 D N 0.283 120.668 120.400 -0.024 0.000 2.087 90 D HA -0.222 4.419 4.640 0.002 0.000 0.192 90 D C 1.963 178.266 176.300 0.006 0.000 0.993 90 D CA 1.371 55.366 54.000 -0.008 0.000 0.828 90 D CB -0.089 40.710 40.800 -0.002 0.000 0.968 90 D HN 0.172 nan 8.370 nan 0.000 0.448 91 L N -0.018 121.210 121.223 0.008 0.000 2.042 91 L HA -0.110 4.231 4.340 0.002 0.000 0.210 91 L C 2.217 179.111 176.870 0.041 0.000 1.076 91 L CA 1.365 56.218 54.840 0.023 0.000 0.749 91 L CB -0.503 41.568 42.059 0.019 0.000 0.893 91 L HN 0.084 nan 8.230 nan 0.000 0.432 92 V N -0.299 119.631 119.914 0.027 0.000 2.515 92 V HA -0.224 3.897 4.120 0.002 0.000 0.250 92 V C 2.184 178.362 176.094 0.140 0.000 1.058 92 V CA 1.727 64.062 62.300 0.059 0.000 1.064 92 V CB -0.624 31.192 31.823 -0.013 0.000 0.675 92 V HN 0.515 nan 8.190 nan 0.000 0.461 93 E N -0.303 119.934 120.200 0.061 0.000 2.516 93 E HA -0.093 4.258 4.350 0.002 0.000 0.199 93 E C 1.565 178.281 176.600 0.193 0.000 1.069 93 E CA 0.232 56.719 56.400 0.145 0.000 0.876 93 E CB -0.004 29.709 29.700 0.023 0.000 0.843 93 E HN 0.559 nan 8.360 nan 0.000 0.530 94 K N 0.588 121.072 120.400 0.140 0.000 2.374 94 K HA 0.180 4.501 4.320 0.002 0.000 0.196 94 K C 0.493 177.150 176.600 0.094 0.000 1.023 94 K CA -0.204 56.140 56.287 0.096 0.000 1.103 94 K CB 0.651 33.187 32.500 0.061 0.000 0.848 94 K HN -0.029 nan 8.250 nan 0.000 0.528 95 A N 1.038 123.946 122.820 0.146 0.000 2.591 95 A HA 0.234 4.555 4.320 0.002 0.000 0.244 95 A C 1.277 178.865 177.584 0.006 0.000 1.031 95 A CA 1.333 53.420 52.037 0.085 0.000 0.767 95 A CB -0.485 18.585 19.000 0.116 0.000 0.942 95 A HN 0.583 nan 8.150 nan 0.000 0.514 96 G N 0.986 109.782 108.800 -0.007 0.000 2.284 96 G HA2 -0.152 3.809 3.960 0.002 0.000 0.216 96 G HA3 -0.152 3.809 3.960 0.002 0.000 0.216 96 G C 0.731 175.629 174.900 -0.003 0.000 1.009 96 G CA 0.626 45.713 45.100 -0.022 0.000 0.625 96 G HN 1.912 nan 8.290 nan 0.000 0.501 97 S N 1.416 117.123 115.700 0.013 0.000 2.584 97 S HA 0.590 5.062 4.470 0.002 0.000 0.273 97 S C -0.505 174.105 174.600 0.016 0.000 1.311 97 S CA -0.410 57.800 58.200 0.016 0.000 1.034 97 S CB 1.608 64.823 63.200 0.024 0.000 0.939 97 S HN 0.027 nan 8.310 nan 0.000 0.513 98 P HA -0.055 nan 4.420 nan 0.000 0.218 98 P C 0.521 177.832 177.300 0.018 0.000 1.149 98 P CA 0.908 64.016 63.100 0.014 0.000 0.817 98 P CB -0.002 31.705 31.700 0.012 0.000 0.785 99 D N -0.901 119.510 120.400 0.019 0.000 2.358 99 D HA 0.077 4.718 4.640 0.002 0.000 0.224 99 D C 0.468 176.783 176.300 0.024 0.000 1.123 99 D CA -0.294 53.718 54.000 0.020 0.000 0.833 99 D CB -0.317 40.493 40.800 0.017 0.000 0.946 99 D HN -0.012 nan 8.370 nan 0.000 0.505 100 A N 0.805 123.642 122.820 0.028 0.000 3.019 100 A HA 0.342 4.663 4.320 0.002 0.000 0.262 100 A C 0.333 177.937 177.584 0.034 0.000 1.509 100 A CA -0.470 51.589 52.037 0.036 0.000 1.159 100 A CB -0.458 18.568 19.000 0.044 0.000 1.042 100 A HN 0.141 nan 8.150 nan 0.000 0.641 101 V N 1.861 121.793 119.914 0.029 0.000 2.427 101 V HA 0.012 4.133 4.120 0.002 0.000 0.268 101 V C 1.295 177.406 176.094 0.030 0.000 1.046 101 V CA -0.214 62.104 62.300 0.030 0.000 0.970 101 V CB 0.433 32.272 31.823 0.027 0.000 1.001 101 V HN 0.577 nan 8.190 nan 0.000 0.476 102 I N 3.428 124.017 120.570 0.032 0.000 2.406 102 I HA 0.111 4.282 4.170 0.002 0.000 0.249 102 I C 0.967 177.101 176.117 0.027 0.000 1.122 102 I CA 1.196 62.514 61.300 0.029 0.000 1.431 102 I CB -0.586 37.432 38.000 0.030 0.000 1.087 102 I HN 0.641 nan 8.210 nan 0.000 0.424 103 K N 0.031 120.450 120.400 0.031 0.000 2.579 103 K HA 0.468 4.789 4.320 0.002 0.000 0.284 103 K C -1.049 175.575 176.600 0.040 0.000 0.990 103 K CA -0.396 55.911 56.287 0.032 0.000 0.880 103 K CB 2.160 34.680 32.500 0.032 0.000 1.488 103 K HN 0.082 nan 8.250 nan 0.000 0.425 104 S N -0.376 115.347 115.700 0.038 0.000 2.643 104 S HA 0.637 5.108 4.470 0.002 0.000 0.270 104 S C 0.386 175.006 174.600 0.033 0.000 1.166 104 S CA -0.163 58.063 58.200 0.042 0.000 0.815 104 S CB 1.169 64.386 63.200 0.030 0.000 1.139 104 S HN 1.392 nan 8.310 nan 0.000 0.472 105 G N -0.488 108.326 108.800 0.024 0.000 2.148 105 G HA2 -0.166 3.795 3.960 0.002 0.000 0.254 105 G HA3 -0.166 3.795 3.960 0.002 0.000 0.254 105 G C 0.236 175.152 174.900 0.027 0.000 0.981 105 G CA 0.558 45.661 45.100 0.005 0.000 0.670 105 G HN 2.013 nan 8.290 nan 0.000 0.528 106 V N -1.308 118.648 119.914 0.070 0.000 2.973 106 V HA 0.921 5.042 4.120 0.002 0.000 0.314 106 V C 1.032 177.246 176.094 0.200 0.000 1.066 106 V CA 0.029 62.391 62.300 0.104 0.000 1.021 106 V CB 1.410 33.290 31.823 0.096 0.000 1.076 106 V HN 1.391 nan 8.190 nan 0.000 0.462 107 S N 1.142 116.953 115.700 0.185 0.000 2.617 107 S HA 0.226 4.697 4.470 0.002 0.000 0.255 107 S C 0.923 175.720 174.600 0.328 0.000 1.318 107 S CA 0.535 58.898 58.200 0.271 0.000 0.978 107 S CB 0.672 63.959 63.200 0.145 0.000 0.961 107 S HN 0.982 nan 8.310 nan 0.000 0.582 108 K N 1.097 121.630 120.400 0.222 0.000 1.991 108 K HA -0.125 4.196 4.320 0.002 0.000 0.207 108 K C 2.308 178.792 176.600 -0.194 0.000 1.045 108 K CA 2.003 58.068 56.287 -0.370 0.000 0.937 108 K CB -0.757 31.432 32.500 -0.518 0.000 0.720 108 K HN 0.886 nan 8.250 nan 0.000 0.438 109 E N 0.152 120.302 120.200 -0.083 0.000 2.209 109 E HA -0.261 4.090 4.350 0.002 0.000 0.196 109 E C 1.917 178.497 176.600 -0.034 0.000 0.993 109 E CA 1.472 57.837 56.400 -0.059 0.000 0.819 109 E CB -0.185 29.498 29.700 -0.027 0.000 0.745 109 E HN 0.543 nan 8.360 nan 0.000 0.477 110 E N 0.534 120.732 120.200 -0.004 0.000 2.107 110 E HA -0.120 4.231 4.350 0.002 0.000 0.191 110 E C 2.018 178.623 176.600 0.008 0.000 0.982 110 E CA 0.846 57.255 56.400 0.014 0.000 0.809 110 E CB -0.090 29.634 29.700 0.041 0.000 0.756 110 E HN 0.402 nan 8.360 nan 0.000 0.459 111 A N 1.019 123.839 122.820 -0.001 0.000 1.930 111 A HA -0.166 4.155 4.320 0.002 0.000 0.217 111 A C 1.869 179.430 177.584 -0.040 0.000 1.175 111 A CA 1.312 53.346 52.037 -0.006 0.000 0.627 111 A CB -0.317 18.673 19.000 -0.018 0.000 0.815 111 A HN 0.267 nan 8.150 nan 0.000 0.443 112 E N -0.262 119.895 120.200 -0.072 0.000 2.047 112 E HA -0.175 4.176 4.350 0.002 0.000 0.191 112 E C 1.987 178.566 176.600 -0.034 0.000 0.987 112 E CA 1.247 57.608 56.400 -0.065 0.000 0.799 112 E CB -0.166 29.485 29.700 -0.081 0.000 0.752 112 E HN 0.713 nan 8.360 nan 0.000 0.449 113 E N 0.605 120.790 120.200 -0.025 0.000 2.097 113 E HA -0.211 4.141 4.350 0.002 0.000 0.196 113 E C 2.070 178.667 176.600 -0.005 0.000 1.000 113 E CA 1.021 57.414 56.400 -0.012 0.000 0.804 113 E CB -0.075 29.622 29.700 -0.006 0.000 0.740 113 E HN 0.284 nan 8.360 nan 0.000 0.454 114 I N 0.831 121.401 120.570 -0.001 0.000 2.202 114 I HA -0.265 3.907 4.170 0.002 0.000 0.242 114 I C 2.585 178.704 176.117 0.004 0.000 1.091 114 I CA 0.999 62.302 61.300 0.006 0.000 1.368 114 I CB -0.269 37.740 38.000 0.014 0.000 1.058 114 I HN 0.048 nan 8.210 nan 0.000 0.410 115 K N 1.633 122.032 120.400 -0.002 0.000 2.034 115 K HA -0.305 4.016 4.320 0.002 0.000 0.214 115 K C 2.230 178.829 176.600 -0.002 0.000 1.051 115 K CA 2.048 58.333 56.287 -0.003 0.000 0.931 115 K CB -0.134 32.356 32.500 -0.015 0.000 0.715 115 K HN 0.096 nan 8.250 nan 0.000 0.446 116 K N 0.752 121.147 120.400 -0.007 0.000 2.032 116 K HA -0.187 4.134 4.320 0.002 0.000 0.209 116 K C 1.965 178.566 176.600 0.001 0.000 1.048 116 K CA 1.859 58.143 56.287 -0.005 0.000 0.927 116 K CB 0.033 32.528 32.500 -0.009 0.000 0.712 116 K HN 0.120 nan 8.250 nan 0.000 0.441 117 K N 0.352 120.754 120.400 0.003 0.000 2.097 117 K HA -0.121 4.200 4.320 0.002 0.000 0.206 117 K C 2.125 178.732 176.600 0.011 0.000 1.049 117 K CA 1.309 57.600 56.287 0.006 0.000 0.933 117 K CB -0.083 32.421 32.500 0.007 0.000 0.717 117 K HN 0.187 nan 8.250 nan 0.000 0.442 118 L N 0.704 121.935 121.223 0.014 0.000 2.109 118 L HA -0.146 4.195 4.340 0.002 0.000 0.207 118 L C 2.182 179.065 176.870 0.022 0.000 1.086 118 L CA 1.140 55.993 54.840 0.021 0.000 0.760 118 L CB -0.237 41.837 42.059 0.025 0.000 0.910 118 L HN 0.202 nan 8.230 nan 0.000 0.437 119 E N 0.192 120.401 120.200 0.014 0.000 2.110 119 E HA -0.230 4.121 4.350 0.002 0.000 0.193 119 E C 1.935 178.543 176.600 0.012 0.000 0.988 119 E CA 1.087 57.494 56.400 0.011 0.000 0.804 119 E CB 0.039 29.741 29.700 0.003 0.000 0.745 119 E HN 0.487 nan 8.360 nan 0.000 0.458 120 E N -0.021 120.185 120.200 0.010 0.000 2.333 120 E HA -0.124 4.227 4.350 0.002 0.000 0.198 120 E C 1.500 178.108 176.600 0.014 0.000 1.007 120 E CA 0.658 57.064 56.400 0.010 0.000 0.845 120 E CB 0.073 29.777 29.700 0.007 0.000 0.766 120 E HN 0.185 nan 8.360 nan 0.000 0.507 121 A N -0.020 122.812 122.820 0.020 0.000 2.275 121 A HA 0.346 4.667 4.320 0.002 0.000 0.212 121 A C 1.620 179.225 177.584 0.036 0.000 1.201 121 A CA 0.622 52.674 52.037 0.025 0.000 0.843 121 A CB 0.083 19.099 19.000 0.027 0.000 0.873 121 A HN 0.289 nan 8.150 nan 0.000 0.492 122 G N -2.051 106.769 108.800 0.033 0.000 2.144 122 G HA2 0.158 4.119 3.960 0.002 0.000 0.218 122 G HA3 0.158 4.119 3.960 0.002 0.000 0.218 122 G C 0.326 175.253 174.900 0.045 0.000 0.988 122 G CA 0.173 45.295 45.100 0.037 0.000 0.659 122 G HN 1.481 nan 8.290 nan 0.000 0.522 123 A N -0.233 122.615 122.820 0.046 0.000 2.293 123 A HA 0.758 5.079 4.320 0.002 0.000 0.302 123 A C 0.191 177.786 177.584 0.019 0.000 1.119 123 A CA -0.271 51.795 52.037 0.048 0.000 0.823 123 A CB 0.697 19.736 19.000 0.066 0.000 1.097 123 A HN 0.353 nan 8.150 nan 0.000 0.491 124 E N 0.030 120.231 120.200 0.003 0.000 2.156 124 E HA 0.453 4.804 4.350 0.002 0.000 0.279 124 E C -1.191 175.408 176.600 -0.001 0.000 0.965 124 E CA -0.368 56.027 56.400 -0.009 0.000 0.789 124 E CB 1.829 31.511 29.700 -0.030 0.000 1.098 124 E HN 0.488 nan 8.360 nan 0.000 0.397 125 V N 2.514 122.428 119.914 0.000 0.000 2.841 125 V HA 0.456 4.577 4.120 0.002 0.000 0.310 125 V C -1.292 174.802 176.094 0.001 0.000 1.090 125 V CA -0.530 61.773 62.300 0.005 0.000 0.930 125 V CB 2.046 33.876 31.823 0.011 0.000 1.014 125 V HN 0.761 nan 8.190 nan 0.000 0.425 126 E N 4.434 124.638 120.200 0.006 0.000 2.227 126 E HA 0.621 4.972 4.350 0.002 0.000 0.268 126 E C -1.582 175.027 176.600 0.014 0.000 0.907 126 E CA -0.853 55.550 56.400 0.005 0.000 0.786 126 E CB 2.116 31.821 29.700 0.007 0.000 1.191 126 E HN 0.812 nan 8.360 nan 0.000 0.411 127 L N 3.039 124.268 121.223 0.010 0.000 2.334 127 L HA 0.591 4.932 4.340 0.002 0.000 0.275 127 L C 0.108 177.016 176.870 0.063 0.000 1.036 127 L CA -0.648 54.208 54.840 0.027 0.000 0.807 127 L CB 1.397 43.440 42.059 -0.027 0.000 1.231 127 L HN 0.507 nan 8.230 nan 0.000 0.438 128 K N 0.000 120.473 120.400 0.122 0.000 2.780 128 K HA 0.000 4.321 4.320 0.002 0.000 0.191 128 K CA 0.000 56.370 56.287 0.139 0.000 0.838 128 K CB 0.000 32.548 32.500 0.079 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543