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 3gku_1_C DATA FIRST_RESID 2 DATA SEQUENCE DXVTVTAKTV EEAVTKALIE LQTTSDKLTY EIVEXXXXXX XXXXXKPAII DATA SEQUENCE RAKRKETLQD KAIEFLEQVF DAXNXAVDIS VEYNETEKEX NVNLKGDDXG DATA SEQUENCE ILIGKRGQTL DSLQYLVSLV VNKSSSDYIR VKLDTENYRE RRKE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.308 176.300 0.013 0.000 2.045 2 D CA 0.000 54.006 54.000 0.010 0.000 0.868 2 D CB 0.000 40.806 40.800 0.010 0.000 0.688 5 T N 3.615 118.178 114.554 0.016 0.000 2.929 5 T HA 0.551 4.901 4.350 -0.000 0.000 0.331 5 T C -0.420 174.284 174.700 0.007 0.000 1.120 5 T CA 0.025 62.134 62.100 0.015 0.000 0.973 5 T CB 0.816 69.692 68.868 0.013 0.000 1.036 5 T HN 1.438 nan 8.240 nan 0.000 0.502 6 V N 4.268 124.185 119.914 0.004 0.000 2.334 6 V HA 0.742 4.862 4.120 -0.000 0.000 0.281 6 V C -0.145 175.939 176.094 -0.017 0.000 1.016 6 V CA -0.135 62.159 62.300 -0.010 0.000 0.832 6 V CB 1.307 33.118 31.823 -0.020 0.000 0.999 6 V HN 0.817 nan 8.190 nan 0.000 0.439 7 T N 5.402 119.947 114.554 -0.015 0.000 2.885 7 T HA 0.904 5.254 4.350 -0.000 0.000 0.285 7 T C -0.298 174.390 174.700 -0.020 0.000 1.019 7 T CA 0.365 62.456 62.100 -0.015 0.000 1.010 7 T CB 1.511 70.376 68.868 -0.006 0.000 1.022 7 T HN 1.538 nan 8.240 nan 0.000 0.466 8 A N 2.406 125.212 122.820 -0.022 0.000 2.535 8 A HA 0.827 5.146 4.320 -0.000 0.000 0.296 8 A C 1.263 178.837 177.584 -0.017 0.000 1.248 8 A CA 0.156 52.181 52.037 -0.022 0.000 0.686 8 A CB -0.281 18.701 19.000 -0.030 0.000 1.315 8 A HN 1.116 nan 8.150 nan 0.000 0.460 9 K N -0.492 119.898 120.400 -0.016 0.000 2.020 9 K HA 0.075 4.395 4.320 -0.000 0.000 0.212 9 K C 1.264 177.858 176.600 -0.011 0.000 1.050 9 K CA 2.917 59.197 56.287 -0.012 0.000 0.929 9 K CB -1.363 31.130 32.500 -0.011 0.000 0.714 9 K HN 1.916 nan 8.250 nan 0.000 0.443 10 T N -4.992 109.552 114.554 -0.016 0.000 2.841 10 T HA 0.487 4.837 4.350 -0.000 0.000 0.276 10 T C 1.298 175.984 174.700 -0.024 0.000 1.003 10 T CA -0.057 62.035 62.100 -0.014 0.000 0.995 10 T CB 1.521 70.382 68.868 -0.012 0.000 1.260 10 T HN -0.008 nan 8.240 nan 0.000 0.581 11 V N 0.799 120.702 119.914 -0.019 0.000 2.255 11 V HA -0.046 4.073 4.120 -0.000 0.000 0.243 11 V C 2.907 178.952 176.094 -0.082 0.000 1.038 11 V CA 1.773 64.054 62.300 -0.031 0.000 1.008 11 V CB -0.908 30.923 31.823 0.013 0.000 0.645 11 V HN 0.942 nan 8.190 nan 0.000 0.449 12 E N 0.112 120.276 120.200 -0.060 0.000 2.204 12 E HA -0.211 4.138 4.350 -0.000 0.000 0.195 12 E C 2.199 178.748 176.600 -0.084 0.000 0.990 12 E CA 1.005 57.357 56.400 -0.080 0.000 0.821 12 E CB -0.099 29.579 29.700 -0.035 0.000 0.750 12 E HN 0.623 nan 8.360 nan 0.000 0.477 13 E N 0.024 120.188 120.200 -0.060 0.000 2.048 13 E HA -0.230 4.120 4.350 -0.000 0.000 0.202 13 E C 1.882 178.437 176.600 -0.076 0.000 1.021 13 E CA 1.447 57.814 56.400 -0.055 0.000 0.825 13 E CB -0.156 29.521 29.700 -0.038 0.000 0.756 13 E HN 0.273 nan 8.360 nan 0.000 0.454 14 A N 0.585 123.351 122.820 -0.090 0.000 2.070 14 A HA -0.099 4.221 4.320 -0.000 0.000 0.220 14 A C 2.374 179.856 177.584 -0.170 0.000 1.159 14 A CA 0.889 52.862 52.037 -0.106 0.000 0.656 14 A CB -0.308 18.638 19.000 -0.089 0.000 0.800 14 A HN 0.125 nan 8.150 nan 0.000 0.453 15 V N 0.370 120.140 119.914 -0.240 0.000 2.270 15 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 15 V C 2.946 178.937 176.094 -0.172 0.000 1.043 15 V CA 2.433 64.538 62.300 -0.325 0.000 1.014 15 V CB -1.253 30.335 31.823 -0.391 0.000 0.645 15 V HN 0.793 nan 8.190 nan 0.000 0.447 16 T N -2.014 112.472 114.554 -0.115 0.000 2.995 16 T HA -0.159 4.191 4.350 -0.000 0.000 0.269 16 T C 1.777 176.443 174.700 -0.056 0.000 1.091 16 T CA 1.274 63.333 62.100 -0.069 0.000 1.128 16 T CB -0.128 68.710 68.868 -0.049 0.000 0.891 16 T HN 0.430 nan 8.240 nan 0.000 0.492 17 K N 1.181 121.542 120.400 -0.064 0.000 2.116 17 K HA 0.203 4.523 4.320 -0.000 0.000 0.203 17 K C 2.583 179.155 176.600 -0.046 0.000 1.052 17 K CA 0.818 57.077 56.287 -0.048 0.000 0.952 17 K CB -0.422 32.051 32.500 -0.045 0.000 0.729 17 K HN 0.362 nan 8.250 nan 0.000 0.446 18 A N 1.783 124.563 122.820 -0.067 0.000 1.858 18 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 18 A C 2.131 179.693 177.584 -0.037 0.000 1.190 18 A CA 1.205 53.209 52.037 -0.055 0.000 0.617 18 A CB -0.798 18.150 19.000 -0.087 0.000 0.827 18 A HN 0.303 nan 8.150 nan 0.000 0.443 19 L N -0.369 120.827 121.223 -0.046 0.000 2.010 19 L HA -0.251 4.088 4.340 -0.000 0.000 0.219 19 L C 2.087 178.949 176.870 -0.013 0.000 1.077 19 L CA 2.025 56.851 54.840 -0.024 0.000 0.773 19 L CB -0.629 41.413 42.059 -0.028 0.000 0.892 19 L HN 0.694 nan 8.230 nan 0.000 0.436 20 I N -3.288 117.271 120.570 -0.017 0.000 3.620 20 I HA -0.023 4.147 4.170 -0.000 0.000 0.305 20 I C 1.415 177.526 176.117 -0.009 0.000 1.243 20 I CA 0.911 62.204 61.300 -0.011 0.000 1.196 20 I CB -0.679 37.313 38.000 -0.013 0.000 1.004 20 I HN 0.145 nan 8.210 nan 0.000 0.487 21 E N 0.954 121.149 120.200 -0.008 0.000 2.476 21 E HA 0.565 4.915 4.350 -0.000 0.000 0.196 21 E C -0.097 176.504 176.600 0.001 0.000 1.029 21 E CA 0.182 56.579 56.400 -0.005 0.000 0.896 21 E CB 0.600 30.296 29.700 -0.006 0.000 1.012 21 E HN 0.534 nan 8.360 nan 0.000 0.475 22 L N 0.192 121.417 121.223 0.002 0.000 2.591 22 L HA 0.341 4.681 4.340 -0.000 0.000 0.257 22 L C -0.243 176.631 176.870 0.007 0.000 0.935 22 L CA -1.037 53.807 54.840 0.006 0.000 0.873 22 L CB 1.525 43.590 42.059 0.010 0.000 1.397 22 L HN -0.267 nan 8.230 nan 0.000 0.414 23 Q N 1.897 121.702 119.800 0.008 0.000 2.035 23 Q HA 0.185 4.524 4.340 -0.000 0.000 0.144 23 Q C 0.481 176.487 176.000 0.011 0.000 0.747 23 Q CA 1.045 56.853 55.803 0.009 0.000 1.045 23 Q CB -0.413 28.331 28.738 0.009 0.000 1.384 23 Q HN 0.889 nan 8.270 nan 0.000 0.354 24 T N -1.208 113.353 114.554 0.011 0.000 2.716 24 T HA 0.737 5.087 4.350 -0.000 0.000 0.286 24 T C -0.923 173.785 174.700 0.013 0.000 1.052 24 T CA -0.212 61.897 62.100 0.014 0.000 1.024 24 T CB 1.701 70.580 68.868 0.018 0.000 1.349 24 T HN 0.289 nan 8.240 nan 0.000 0.525 25 T N -0.986 113.579 114.554 0.018 0.000 2.786 25 T HA 0.325 4.675 4.350 -0.000 0.000 0.316 25 T C 1.233 175.949 174.700 0.026 0.000 1.503 25 T CA -0.114 61.997 62.100 0.018 0.000 1.019 25 T CB 0.771 69.648 68.868 0.015 0.000 1.415 25 T HN 0.669 nan 8.240 nan 0.000 0.496 26 S N 1.156 116.872 115.700 0.026 0.000 2.389 26 S HA -0.305 4.165 4.470 -0.000 0.000 0.231 26 S C 1.499 176.121 174.600 0.036 0.000 1.052 26 S CA 2.195 60.417 58.200 0.036 0.000 1.053 26 S CB -1.069 62.149 63.200 0.030 0.000 0.886 26 S HN 0.872 nan 8.310 nan 0.000 0.456 27 D N 2.867 123.284 120.400 0.027 0.000 2.103 27 D HA -0.141 4.499 4.640 -0.000 0.000 0.190 27 D C 2.041 178.357 176.300 0.027 0.000 0.997 27 D CA 2.273 56.287 54.000 0.024 0.000 0.833 27 D CB -0.860 39.953 40.800 0.021 0.000 0.961 27 D HN 0.719 nan 8.370 nan 0.000 0.447 28 K N -0.042 120.375 120.400 0.029 0.000 2.379 28 K HA 0.257 4.577 4.320 -0.000 0.000 0.194 28 K C 1.128 177.751 176.600 0.038 0.000 1.031 28 K CA -0.024 56.280 56.287 0.029 0.000 1.037 28 K CB -0.667 31.848 32.500 0.026 0.000 0.824 28 K HN 0.211 nan 8.250 nan 0.000 0.516 29 L N 1.221 122.476 121.223 0.053 0.000 2.395 29 L HA 0.492 4.832 4.340 -0.000 0.000 0.269 29 L C -0.493 176.436 176.870 0.098 0.000 1.133 29 L CA 0.397 55.286 54.840 0.081 0.000 0.812 29 L CB 1.882 44.002 42.059 0.102 0.000 1.125 29 L HN 0.154 nan 8.230 nan 0.000 0.452 30 T N 4.662 119.282 114.554 0.110 0.000 2.912 30 T HA 0.629 4.979 4.350 -0.000 0.000 0.299 30 T C -1.361 173.438 174.700 0.164 0.000 1.052 30 T CA -0.147 62.000 62.100 0.078 0.000 0.996 30 T CB 1.252 70.130 68.868 0.017 0.000 1.070 30 T HN 0.622 nan 8.240 nan 0.000 0.465 31 Y N -0.134 120.166 120.300 -0.000 0.000 2.728 31 Y HA 0.860 5.410 4.550 -0.000 0.000 0.330 31 Y C -1.113 174.787 175.900 -0.000 0.000 1.234 31 Y CA -1.311 56.789 58.100 0.000 0.000 1.070 31 Y CB 1.422 39.882 38.460 0.000 0.000 1.300 31 Y HN 0.568 nan 8.280 nan 0.000 0.467 32 E N 0.779 121.061 120.200 0.137 0.000 2.314 32 E HA 0.620 4.969 4.350 -0.000 0.000 0.272 32 E C -1.843 174.858 176.600 0.168 0.000 0.884 32 E CA -0.832 55.592 56.400 0.040 0.000 0.753 32 E CB 2.348 32.067 29.700 0.031 0.000 1.213 32 E HN 0.658 nan 8.360 nan 0.000 0.432 33 I N 3.640 124.270 120.570 0.100 0.000 2.377 33 I HA 0.406 4.576 4.170 -0.000 0.000 0.293 33 I C -0.763 175.391 176.117 0.062 0.000 0.987 33 I CA -0.878 60.493 61.300 0.117 0.000 1.185 33 I CB 1.507 39.577 38.000 0.117 0.000 1.341 33 I HN 0.238 nan 8.210 nan 0.000 0.455 34 V N 2.674 122.621 119.914 0.055 0.000 2.841 34 V HA 0.691 4.810 4.120 -0.000 0.000 0.310 34 V C -0.632 175.479 176.094 0.029 0.000 1.090 34 V CA -0.633 61.688 62.300 0.034 0.000 0.930 34 V CB 1.881 33.720 31.823 0.026 0.000 1.014 34 V HN 0.787 nan 8.190 nan 0.000 0.425 48 P HA 0.942 nan 4.420 nan 0.000 0.291 48 P C -1.614 175.690 177.300 0.005 0.000 1.523 48 P CA 0.113 63.215 63.100 0.004 0.000 1.206 48 P CB 1.127 nan 31.700 nan 0.000 1.060 49 A N 1.356 124.178 122.820 0.004 0.000 2.530 49 A HA 0.789 5.109 4.320 -0.000 0.000 0.279 49 A C -0.416 177.169 177.584 0.002 0.000 1.109 49 A CA 0.305 52.345 52.037 0.004 0.000 0.763 49 A CB 0.211 19.210 19.000 -0.002 0.000 1.257 49 A HN 1.805 nan 8.150 nan 0.000 0.424 50 I N 3.705 124.281 120.570 0.010 0.000 2.503 50 I HA 0.684 4.854 4.170 -0.000 0.000 0.282 50 I C -0.028 176.106 176.117 0.028 0.000 1.059 50 I CA -0.903 60.404 61.300 0.011 0.000 1.081 50 I CB 0.713 38.721 38.000 0.012 0.000 1.210 50 I HN 0.985 nan 8.210 nan 0.000 0.450 51 I N 2.116 122.701 120.570 0.024 0.000 3.468 51 I HA 0.792 4.962 4.170 -0.000 0.000 0.276 51 I C -0.010 176.151 176.117 0.073 0.000 1.182 51 I CA -0.757 60.587 61.300 0.074 0.000 0.881 51 I CB 1.490 39.513 38.000 0.038 0.000 1.609 51 I HN 0.883 nan 8.210 nan 0.000 0.780 52 R N 1.749 122.322 120.500 0.122 0.000 2.510 52 R HA 0.687 5.027 4.340 -0.000 0.000 0.294 52 R C -1.529 174.847 176.300 0.127 0.000 1.056 52 R CA -0.374 55.779 56.100 0.089 0.000 0.918 52 R CB 1.534 31.873 30.300 0.065 0.000 1.187 52 R HN 0.957 nan 8.270 nan 0.000 0.437 53 A N 3.366 126.241 122.820 0.091 0.000 2.313 53 A HA 0.892 5.211 4.320 -0.000 0.000 0.323 53 A C -1.175 176.451 177.584 0.070 0.000 1.133 53 A CA -0.610 51.491 52.037 0.108 0.000 0.847 53 A CB 1.251 20.293 19.000 0.069 0.000 1.308 53 A HN 0.811 nan 8.150 nan 0.000 0.475 54 K N -0.705 119.738 120.400 0.071 0.000 2.736 54 K HA 0.421 4.741 4.320 -0.000 0.000 0.290 54 K C -0.950 175.678 176.600 0.046 0.000 1.033 54 K CA -0.699 55.615 56.287 0.046 0.000 0.852 54 K CB 0.630 33.151 32.500 0.034 0.000 1.494 54 K HN 0.653 nan 8.250 nan 0.000 0.378 55 R N 1.053 121.573 120.500 0.033 0.000 2.641 55 R HA 0.230 4.570 4.340 -0.000 0.000 0.269 55 R C -0.375 175.939 176.300 0.024 0.000 1.074 55 R CA -0.484 55.634 56.100 0.030 0.000 1.133 55 R CB 0.645 30.959 30.300 0.023 0.000 1.029 55 R HN 0.624 nan 8.270 nan 0.000 0.488 56 K N 1.160 121.574 120.400 0.023 0.000 2.286 56 K HA -0.062 4.258 4.320 -0.000 0.000 0.256 56 K C -0.450 176.155 176.600 0.008 0.000 0.999 56 K CA 0.441 56.736 56.287 0.013 0.000 0.908 56 K CB 0.530 33.038 32.500 0.012 0.000 0.981 56 K HN 0.450 nan 8.250 nan 0.000 0.500 57 E N 0.965 121.165 120.200 -0.001 0.000 2.174 57 E HA 0.122 4.472 4.350 -0.000 0.000 0.282 57 E C -0.776 175.815 176.600 -0.015 0.000 0.992 57 E CA -0.552 55.844 56.400 -0.006 0.000 0.803 57 E CB 0.871 30.564 29.700 -0.011 0.000 1.090 57 E HN 0.621 nan 8.360 nan 0.000 0.396 58 T N 4.033 118.578 114.554 -0.014 0.000 2.795 58 T HA 0.001 4.351 4.350 -0.000 0.000 0.314 58 T C 1.682 176.338 174.700 -0.072 0.000 1.069 58 T CA -0.292 61.790 62.100 -0.030 0.000 1.071 58 T CB 0.523 69.378 68.868 -0.022 0.000 0.988 58 T HN 0.526 nan 8.240 nan 0.000 0.543 59 L N 1.202 122.350 121.223 -0.126 0.000 2.083 59 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 59 L C 3.001 179.747 176.870 -0.207 0.000 1.083 59 L CA 1.646 56.364 54.840 -0.204 0.000 0.752 59 L CB -0.588 41.265 42.059 -0.343 0.000 0.899 59 L HN 0.803 nan 8.230 nan 0.000 0.433 60 Q N -0.713 118.968 119.800 -0.198 0.000 2.124 60 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 60 Q C 1.450 177.412 176.000 -0.062 0.000 0.977 60 Q CA 1.775 57.498 55.803 -0.134 0.000 0.850 60 Q CB -0.381 28.316 28.738 -0.067 0.000 0.901 60 Q HN 0.333 nan 8.270 nan 0.000 0.429 61 D N 1.063 121.436 120.400 -0.044 0.000 2.178 61 D HA -0.116 4.524 4.640 -0.000 0.000 0.201 61 D C 1.628 177.921 176.300 -0.013 0.000 0.980 61 D CA 1.138 55.128 54.000 -0.017 0.000 0.842 61 D CB -0.042 40.750 40.800 -0.012 0.000 0.948 61 D HN 0.370 nan 8.370 nan 0.000 0.472 62 K N 1.089 121.466 120.400 -0.038 0.000 1.973 62 K HA -0.095 4.225 4.320 -0.000 0.000 0.212 62 K C 2.252 178.859 176.600 0.012 0.000 1.047 62 K CA 1.056 57.326 56.287 -0.029 0.000 0.937 62 K CB -0.486 31.967 32.500 -0.078 0.000 0.721 62 K HN 0.031 nan 8.250 nan 0.000 0.440 63 A N 2.052 124.859 122.820 -0.022 0.000 1.883 63 A HA -0.287 4.033 4.320 -0.000 0.000 0.222 63 A C 2.325 179.957 177.584 0.081 0.000 1.339 63 A CA 2.524 54.577 52.037 0.025 0.000 0.692 63 A CB -1.222 17.762 19.000 -0.026 0.000 0.845 63 A HN 0.299 nan 8.150 nan 0.000 0.467 64 I N -1.163 119.434 120.570 0.045 0.000 2.127 64 I HA -0.257 3.913 4.170 -0.000 0.000 0.241 64 I C 2.564 178.706 176.117 0.042 0.000 1.075 64 I CA 1.844 63.174 61.300 0.049 0.000 1.334 64 I CB -0.462 37.560 38.000 0.037 0.000 1.040 64 I HN 0.398 nan 8.210 nan 0.000 0.405 65 E N 1.014 121.240 120.200 0.044 0.000 2.048 65 E HA -0.301 4.049 4.350 -0.000 0.000 0.202 65 E C 2.057 178.681 176.600 0.039 0.000 1.021 65 E CA 1.801 58.224 56.400 0.038 0.000 0.825 65 E CB -0.593 29.131 29.700 0.041 0.000 0.756 65 E HN 0.428 nan 8.360 nan 0.000 0.454 66 F N 0.490 120.399 119.950 -0.069 0.000 2.095 66 F HA -0.157 4.370 4.527 0.000 0.000 0.298 66 F C 2.054 177.764 175.800 -0.149 0.000 1.104 66 F CA 1.490 59.433 58.000 -0.095 0.000 1.232 66 F CB -0.322 38.622 39.000 -0.094 0.000 0.987 66 F HN 0.048 nan 8.300 nan 0.000 0.475 67 L N -0.156 120.922 121.223 -0.242 0.000 2.027 67 L HA -0.181 4.159 4.340 -0.000 0.000 0.206 67 L C 2.428 179.026 176.870 -0.453 0.000 1.074 67 L CA 1.704 56.240 54.840 -0.507 0.000 0.745 67 L CB -0.885 41.062 42.059 -0.186 0.000 0.898 67 L HN 0.133 nan 8.230 nan 0.000 0.433 68 E N -0.428 119.687 120.200 -0.142 0.000 2.209 68 E HA -0.275 4.075 4.350 -0.000 0.000 0.196 68 E C 2.138 178.681 176.600 -0.095 0.000 0.993 68 E CA 0.943 57.331 56.400 -0.020 0.000 0.819 68 E CB 0.087 29.797 29.700 0.017 0.000 0.745 68 E HN 0.412 nan 8.360 nan 0.000 0.477 69 Q N -0.247 119.427 119.800 -0.211 0.000 2.398 69 Q HA -0.032 4.308 4.340 -0.000 0.000 0.204 69 Q C 1.921 177.753 176.000 -0.280 0.000 0.932 69 Q CA 0.313 55.999 55.803 -0.194 0.000 0.916 69 Q CB 0.654 29.295 28.738 -0.162 0.000 1.024 69 Q HN 0.179 nan 8.270 nan 0.000 0.504 70 V N 0.100 119.714 119.914 -0.500 0.000 2.446 70 V HA -0.162 3.958 4.120 -0.000 0.000 0.244 70 V C 1.692 177.612 176.094 -0.289 0.000 1.039 70 V CA 1.198 63.194 62.300 -0.506 0.000 1.045 70 V CB -0.447 30.886 31.823 -0.816 0.000 0.681 70 V HN 0.258 nan 8.190 nan 0.000 0.459 71 F N 1.003 120.867 119.950 -0.144 0.000 2.216 71 F HA -0.137 4.390 4.527 -0.000 0.000 0.300 71 F C 2.189 177.948 175.800 -0.069 0.000 1.085 71 F CA 1.521 59.469 58.000 -0.087 0.000 1.326 71 F CB -0.918 38.041 39.000 -0.068 0.000 1.027 71 F HN 0.296 nan 8.300 nan 0.000 0.497 72 D N 0.043 120.497 120.400 0.089 0.000 2.097 72 D HA -0.059 4.581 4.640 -0.000 0.000 0.195 72 D C 1.433 177.741 176.300 0.012 0.000 0.989 72 D CA 1.034 55.056 54.000 0.037 0.000 0.827 72 D CB -0.121 40.681 40.800 0.003 0.000 0.966 72 D HN 0.155 nan 8.370 nan 0.000 0.456 78 V N -0.031 119.788 119.914 -0.158 0.000 2.680 78 V HA 0.861 4.981 4.120 -0.000 0.000 0.309 78 V C -0.883 175.154 176.094 -0.094 0.000 1.052 78 V CA -0.734 61.433 62.300 -0.221 0.000 0.908 78 V CB 1.795 33.292 31.823 -0.543 0.000 1.001 78 V HN 0.694 nan 8.190 nan 0.000 0.431 79 D N 4.591 124.950 120.400 -0.068 0.000 2.264 79 D HA 0.589 5.229 4.640 -0.000 0.000 0.250 79 D C -0.325 175.977 176.300 0.004 0.000 1.113 79 D CA 0.354 54.344 54.000 -0.017 0.000 0.871 79 D CB 1.410 42.202 40.800 -0.014 0.000 1.167 79 D HN 0.668 nan 8.370 nan 0.000 0.447 80 I N 1.565 122.160 120.570 0.043 0.000 2.377 80 I HA 0.311 4.481 4.170 -0.000 0.000 0.293 80 I C -0.395 175.751 176.117 0.049 0.000 0.987 80 I CA -0.517 60.824 61.300 0.068 0.000 1.185 80 I CB 1.448 39.517 38.000 0.115 0.000 1.341 80 I HN 0.251 nan 8.210 nan 0.000 0.455 81 S N 5.661 121.389 115.700 0.046 0.000 2.789 81 S HA 0.472 4.942 4.470 -0.000 0.000 0.286 81 S C -0.573 174.056 174.600 0.048 0.000 1.153 81 S CA -0.717 57.508 58.200 0.041 0.000 1.084 81 S CB 1.422 64.640 63.200 0.031 0.000 1.036 81 S HN 0.408 nan 8.310 nan 0.000 0.484 82 V N 2.227 122.171 119.914 0.050 0.000 2.863 82 V HA 0.662 4.782 4.120 -0.000 0.000 0.307 82 V C -0.671 175.463 176.094 0.066 0.000 1.061 82 V CA -0.144 62.190 62.300 0.056 0.000 1.024 82 V CB 1.578 33.428 31.823 0.045 0.000 1.049 82 V HN 0.982 nan 8.190 nan 0.000 0.471 83 E N 3.363 123.615 120.200 0.087 0.000 2.343 83 E HA 0.413 4.763 4.350 -0.000 0.000 0.278 83 E C -2.210 174.492 176.600 0.171 0.000 0.910 83 E CA -0.517 55.945 56.400 0.103 0.000 0.757 83 E CB 2.543 32.283 29.700 0.066 0.000 1.218 83 E HN 0.676 nan 8.360 nan 0.000 0.435 84 Y N 2.391 122.694 120.300 0.006 0.000 2.406 84 Y HA 0.468 5.017 4.550 -0.000 0.000 0.340 84 Y C -1.546 174.355 175.900 0.002 0.000 0.975 84 Y CA -1.215 56.886 58.100 0.002 0.000 1.056 84 Y CB 1.474 39.933 38.460 -0.003 0.000 1.210 84 Y HN 0.547 nan 8.280 nan 0.000 0.448 85 N N 4.036 122.423 118.700 -0.522 0.000 2.372 85 N HA 0.220 4.960 4.740 -0.000 0.000 0.285 85 N C 0.029 174.982 175.510 -0.928 0.000 1.008 85 N CA -0.297 52.397 53.050 -0.594 0.000 0.880 85 N CB 1.334 39.674 38.487 -0.245 0.000 1.239 85 N HN 0.853 nan 8.380 nan 0.000 0.484 86 E N 1.200 120.910 120.200 -0.817 0.000 2.201 86 E HA -0.048 4.301 4.350 -0.000 0.000 0.193 86 E C 0.930 177.423 176.600 -0.178 0.000 0.957 86 E CA 0.841 56.962 56.400 -0.465 0.000 0.858 86 E CB -0.481 29.090 29.700 -0.214 0.000 0.816 86 E HN 0.643 nan 8.360 nan 0.000 0.475 87 T N 1.087 115.547 114.554 -0.156 0.000 2.592 87 T HA -0.270 4.080 4.350 -0.000 0.000 0.267 87 T C 1.742 176.405 174.700 -0.061 0.000 1.060 87 T CA 1.915 63.966 62.100 -0.082 0.000 1.167 87 T CB -0.553 68.272 68.868 -0.072 0.000 0.863 87 T HN 0.248 nan 8.240 nan 0.000 0.431 88 E N 0.778 120.932 120.200 -0.076 0.000 2.385 88 E HA 0.139 4.489 4.350 -0.000 0.000 0.194 88 E C 0.206 176.797 176.600 -0.016 0.000 1.013 88 E CA -0.174 56.203 56.400 -0.038 0.000 0.866 88 E CB 0.131 29.812 29.700 -0.033 0.000 0.832 88 E HN 0.464 nan 8.360 nan 0.000 0.500 89 K N 1.369 121.737 120.400 -0.053 0.000 3.510 89 K HA -0.163 4.157 4.320 -0.000 0.000 0.275 89 K C -0.855 175.813 176.600 0.113 0.000 1.094 89 K CA 0.686 56.991 56.287 0.029 0.000 0.822 89 K CB -1.057 31.482 32.500 0.065 0.000 1.351 89 K HN 0.428 nan 8.250 nan 0.000 0.458 93 V N 1.780 121.731 119.914 0.061 0.000 2.417 93 V HA 0.586 4.705 4.120 -0.000 0.000 0.291 93 V C -0.525 175.609 176.094 0.065 0.000 1.024 93 V CA -0.386 61.952 62.300 0.063 0.000 0.861 93 V CB 1.539 33.401 31.823 0.064 0.000 0.985 93 V HN 0.654 nan 8.190 nan 0.000 0.436 94 N N 5.564 124.298 118.700 0.057 0.000 2.399 94 N HA 0.518 5.258 4.740 -0.000 0.000 0.295 94 N C -1.309 174.227 175.510 0.043 0.000 1.048 94 N CA -0.460 52.618 53.050 0.046 0.000 0.886 94 N CB 1.815 40.322 38.487 0.034 0.000 1.185 94 N HN 0.790 nan 8.380 nan 0.000 0.487 95 L N 2.098 123.338 121.223 0.028 0.000 2.305 95 L HA 0.402 4.742 4.340 -0.000 0.000 0.284 95 L C 0.816 177.662 176.870 -0.040 0.000 1.013 95 L CA -0.889 53.947 54.840 -0.006 0.000 0.819 95 L CB 1.233 43.286 42.059 -0.011 0.000 1.227 95 L HN 0.463 nan 8.230 nan 0.000 0.417 96 K N 1.274 121.641 120.400 -0.055 0.000 2.270 96 K HA 0.471 4.791 4.320 -0.000 0.000 0.276 96 K C 1.051 177.605 176.600 -0.077 0.000 1.023 96 K CA 0.090 56.346 56.287 -0.052 0.000 0.955 96 K CB 0.832 33.308 32.500 -0.040 0.000 0.975 96 K HN 0.844 nan 8.250 nan 0.000 0.471 97 G N 0.306 109.072 108.800 -0.057 0.000 3.124 97 G HA2 0.193 4.153 3.960 -0.000 0.000 0.212 97 G HA3 0.193 4.153 3.960 -0.000 0.000 0.212 97 G C 1.342 176.206 174.900 -0.061 0.000 1.181 97 G CA 1.221 46.286 45.100 -0.058 0.000 0.803 97 G HN 1.054 nan 8.290 nan 0.000 0.529 98 D N 0.333 120.691 120.400 -0.070 0.000 2.303 98 D HA -0.180 4.460 4.640 -0.000 0.000 0.190 98 D C 1.056 177.322 176.300 -0.056 0.000 1.011 98 D CA 1.776 55.739 54.000 -0.061 0.000 0.860 98 D CB -0.203 40.555 40.800 -0.070 0.000 0.961 98 D HN 0.367 nan 8.370 nan 0.000 0.453 102 I N 2.331 122.893 120.570 -0.014 0.000 2.142 102 I HA -0.046 4.123 4.170 -0.000 0.000 0.240 102 I C 2.781 178.904 176.117 0.011 0.000 1.078 102 I CA 1.321 62.619 61.300 -0.003 0.000 1.343 102 I CB -1.404 36.592 38.000 -0.008 0.000 1.046 102 I HN 0.173 nan 8.210 nan 0.000 0.405 103 L N -0.059 121.166 121.223 0.003 0.000 2.275 103 L HA -0.145 4.195 4.340 -0.000 0.000 0.215 103 L C 2.571 179.460 176.870 0.033 0.000 1.119 103 L CA 0.719 55.578 54.840 0.031 0.000 0.790 103 L CB -0.665 41.397 42.059 0.004 0.000 0.919 103 L HN 0.142 nan 8.230 nan 0.000 0.443 104 I N 0.494 121.074 120.570 0.016 0.000 2.093 104 I HA -0.282 3.888 4.170 -0.000 0.000 0.239 104 I C 1.343 177.476 176.117 0.027 0.000 1.026 104 I CA 1.751 63.062 61.300 0.018 0.000 1.295 104 I CB -0.902 37.104 38.000 0.009 0.000 1.007 104 I HN 0.502 nan 8.210 nan 0.000 0.401 105 G N -1.752 107.062 108.800 0.024 0.000 2.690 105 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.686 105 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.686 105 G C 0.439 175.351 174.900 0.020 0.000 1.277 105 G CA 0.130 45.245 45.100 0.026 0.000 0.799 105 G HN 0.436 nan 8.290 nan 0.000 0.613 106 K N -0.002 120.409 120.400 0.017 0.000 2.127 106 K HA -0.054 4.266 4.320 -0.000 0.000 0.208 106 K C 1.963 178.571 176.600 0.013 0.000 1.047 106 K CA 2.436 58.730 56.287 0.013 0.000 0.927 106 K CB -0.171 32.335 32.500 0.011 0.000 0.716 106 K HN 0.957 nan 8.250 nan 0.000 0.450 107 R N -3.209 117.301 120.500 0.016 0.000 2.508 107 R HA 0.247 4.587 4.340 -0.000 0.000 0.420 107 R C 0.674 176.987 176.300 0.022 0.000 0.866 107 R CA 0.457 56.567 56.100 0.017 0.000 1.103 107 R CB 0.873 31.182 30.300 0.015 0.000 1.657 107 R HN 0.616 nan 8.270 nan 0.000 0.562 108 G N 0.302 109.118 108.800 0.027 0.000 2.253 108 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.209 108 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.209 108 G C 0.941 175.865 174.900 0.040 0.000 0.997 108 G CA 0.047 45.168 45.100 0.035 0.000 0.640 108 G HN 0.225 nan 8.290 nan 0.000 0.496 109 Q N 0.374 120.193 119.800 0.032 0.000 2.124 109 Q HA -0.308 4.032 4.340 -0.000 0.000 0.215 109 Q C 2.781 178.804 176.000 0.038 0.000 1.015 109 Q CA 3.260 59.080 55.803 0.028 0.000 0.890 109 Q CB -0.781 27.968 28.738 0.019 0.000 0.966 109 Q HN 0.916 nan 8.270 nan 0.000 0.412 110 T N -1.304 113.276 114.554 0.044 0.000 2.896 110 T HA -0.010 4.340 4.350 -0.000 0.000 0.263 110 T C 2.028 176.777 174.700 0.082 0.000 1.050 110 T CA 0.426 62.561 62.100 0.058 0.000 1.140 110 T CB -0.309 68.594 68.868 0.059 0.000 0.877 110 T HN 0.123 nan 8.240 nan 0.000 0.457 111 L N 0.989 122.260 121.223 0.080 0.000 1.976 111 L HA -0.100 4.240 4.340 -0.000 0.000 0.209 111 L C 2.660 179.593 176.870 0.104 0.000 1.071 111 L CA 2.128 57.026 54.840 0.097 0.000 0.746 111 L CB -0.599 41.507 42.059 0.079 0.000 0.890 111 L HN 0.236 nan 8.230 nan 0.000 0.432 112 D N -0.871 119.583 120.400 0.090 0.000 2.158 112 D HA -0.195 4.445 4.640 -0.000 0.000 0.197 112 D C 2.307 178.688 176.300 0.134 0.000 0.995 112 D CA 1.357 55.420 54.000 0.106 0.000 0.846 112 D CB -0.054 40.798 40.800 0.086 0.000 0.941 112 D HN 0.137 nan 8.370 nan 0.000 0.456 113 S N -0.504 115.255 115.700 0.097 0.000 2.345 113 S HA -0.054 4.416 4.470 -0.000 0.000 0.220 113 S C 2.074 176.759 174.600 0.142 0.000 1.031 113 S CA 0.470 58.721 58.200 0.084 0.000 0.996 113 S CB -0.334 62.889 63.200 0.040 0.000 0.882 113 S HN 0.167 nan 8.310 nan 0.000 0.445 114 L N 1.386 122.689 121.223 0.132 0.000 1.956 114 L HA -0.237 4.103 4.340 -0.000 0.000 0.216 114 L C 2.906 179.884 176.870 0.181 0.000 1.073 114 L CA 2.068 56.997 54.840 0.149 0.000 0.762 114 L CB -0.702 41.446 42.059 0.148 0.000 0.889 114 L HN 0.468 nan 8.230 nan 0.000 0.433 115 Q N -0.753 119.143 119.800 0.160 0.000 2.047 115 Q HA -0.337 4.003 4.340 -0.000 0.000 0.211 115 Q C 2.221 178.299 176.000 0.129 0.000 1.005 115 Q CA 2.642 58.525 55.803 0.133 0.000 0.866 115 Q CB -0.528 28.281 28.738 0.117 0.000 0.938 115 Q HN 0.492 nan 8.270 nan 0.000 0.414 116 Y N 0.767 121.092 120.300 0.041 0.000 2.062 116 Y HA -0.335 4.215 4.550 -0.000 0.000 0.276 116 Y C 2.079 177.976 175.900 -0.004 0.000 1.189 116 Y CA 2.143 60.257 58.100 0.023 0.000 1.130 116 Y CB -0.285 38.192 38.460 0.029 0.000 0.959 116 Y HN 0.158 nan 8.280 nan 0.000 0.499 117 L N -1.359 120.062 121.223 0.331 0.000 2.027 117 L HA -0.194 4.146 4.340 -0.000 0.000 0.206 117 L C 2.570 179.383 176.870 -0.094 0.000 1.074 117 L CA 1.378 56.334 54.840 0.192 0.000 0.745 117 L CB -1.008 41.233 42.059 0.304 0.000 0.898 117 L HN 0.243 nan 8.230 nan 0.000 0.433 118 V N -0.741 119.204 119.914 0.051 0.000 2.392 118 V HA -0.324 3.796 4.120 -0.000 0.000 0.249 118 V C 2.806 178.770 176.094 -0.216 0.000 1.059 118 V CA 2.254 64.503 62.300 -0.085 0.000 1.051 118 V CB 0.087 31.991 31.823 0.135 0.000 0.658 118 V HN 0.551 nan 8.190 nan 0.000 0.455 119 S N -0.657 114.932 115.700 -0.184 0.000 2.343 119 S HA -0.186 4.284 4.470 -0.000 0.000 0.219 119 S C 2.088 176.498 174.600 -0.316 0.000 1.033 119 S CA 1.823 59.869 58.200 -0.258 0.000 1.014 119 S CB -0.572 62.462 63.200 -0.276 0.000 0.915 119 S HN 0.495 nan 8.310 nan 0.000 0.435 120 L N 1.923 122.939 121.223 -0.344 0.000 2.058 120 L HA -0.177 4.163 4.340 -0.000 0.000 0.226 120 L C 2.472 179.163 176.870 -0.297 0.000 1.089 120 L CA 2.582 57.245 54.840 -0.296 0.000 0.799 120 L CB -1.640 40.292 42.059 -0.212 0.000 0.900 120 L HN 0.397 nan 8.230 nan 0.000 0.442 121 V N -1.488 118.178 119.914 -0.413 0.000 2.221 121 V HA -0.251 3.869 4.120 -0.000 0.000 0.242 121 V C 2.569 178.483 176.094 -0.300 0.000 1.041 121 V CA 1.599 63.636 62.300 -0.438 0.000 0.995 121 V CB -1.042 30.318 31.823 -0.771 0.000 0.635 121 V HN 0.252 nan 8.190 nan 0.000 0.448 122 V N 0.935 120.678 119.914 -0.285 0.000 2.277 122 V HA -0.346 3.774 4.120 -0.000 0.000 0.253 122 V C 2.523 178.482 176.094 -0.225 0.000 1.067 122 V CA 2.617 64.778 62.300 -0.233 0.000 1.047 122 V CB -0.952 30.730 31.823 -0.234 0.000 0.649 122 V HN 0.596 nan 8.190 nan 0.000 0.447 123 N N 0.371 118.918 118.700 -0.255 0.000 2.244 123 N HA -0.162 4.578 4.740 -0.000 0.000 0.183 123 N C 1.807 177.217 175.510 -0.166 0.000 1.016 123 N CA 1.569 54.474 53.050 -0.241 0.000 0.866 123 N CB -0.268 38.027 38.487 -0.320 0.000 0.980 123 N HN 0.750 nan 8.380 nan 0.000 0.430 124 K N -0.514 119.792 120.400 -0.157 0.000 2.442 124 K HA 0.087 4.406 4.320 -0.000 0.000 0.198 124 K C 1.184 177.727 176.600 -0.094 0.000 1.044 124 K CA 1.002 57.222 56.287 -0.112 0.000 0.948 124 K CB 0.083 32.517 32.500 -0.109 0.000 0.762 124 K HN -0.172 nan 8.250 nan 0.000 0.472 125 S N 0.042 115.676 115.700 -0.109 0.000 2.557 125 S HA 0.122 4.592 4.470 -0.000 0.000 0.223 125 S C -0.463 174.090 174.600 -0.079 0.000 0.969 125 S CA -0.483 57.663 58.200 -0.089 0.000 0.927 125 S CB 0.533 63.673 63.200 -0.100 0.000 0.806 125 S HN 0.335 nan 8.310 nan 0.000 0.489 126 S N -0.161 115.490 115.700 -0.081 0.000 2.594 126 S HA 0.415 4.885 4.470 -0.000 0.000 0.296 126 S C 0.783 175.360 174.600 -0.039 0.000 1.124 126 S CA -0.597 57.565 58.200 -0.064 0.000 1.011 126 S CB 1.531 64.675 63.200 -0.093 0.000 1.016 126 S HN 0.116 nan 8.310 nan 0.000 0.485 127 S N 2.815 118.505 115.700 -0.016 0.000 2.383 127 S HA 0.011 4.481 4.470 -0.000 0.000 0.227 127 S C 0.261 174.871 174.600 0.016 0.000 1.026 127 S CA 0.907 59.106 58.200 -0.001 0.000 0.981 127 S CB -0.187 63.015 63.200 0.003 0.000 0.818 127 S HN 0.755 nan 8.310 nan 0.000 0.472 128 D N -0.180 120.235 120.400 0.024 0.000 2.294 128 D HA 0.259 4.899 4.640 -0.000 0.000 0.250 128 D C -0.477 175.861 176.300 0.064 0.000 1.058 128 D CA -0.513 53.520 54.000 0.056 0.000 0.950 128 D CB 0.368 41.205 40.800 0.062 0.000 1.158 128 D HN 0.240 nan 8.370 nan 0.000 0.453 129 Y N 1.343 121.639 120.300 -0.006 0.000 2.377 129 Y HA 0.232 4.782 4.550 -0.000 0.000 0.330 129 Y C -0.581 175.320 175.900 0.002 0.000 1.108 129 Y CA -0.258 57.833 58.100 -0.014 0.000 1.308 129 Y CB 0.320 38.768 38.460 -0.019 0.000 1.216 129 Y HN 0.106 nan 8.280 nan 0.000 0.518 130 I N 6.594 126.821 120.570 -0.571 0.000 2.441 130 I HA 0.339 4.509 4.170 -0.000 0.000 0.295 130 I C -0.304 175.528 176.117 -0.475 0.000 0.994 130 I CA -1.022 60.091 61.300 -0.312 0.000 1.144 130 I CB 1.460 39.329 38.000 -0.218 0.000 1.314 130 I HN 0.585 nan 8.210 nan 0.000 0.445 131 R N 4.500 124.993 120.500 -0.013 0.000 2.202 131 R HA 0.537 4.876 4.340 -0.000 0.000 0.334 131 R C -0.995 175.314 176.300 0.014 0.000 1.036 131 R CA -0.323 55.833 56.100 0.093 0.000 0.878 131 R CB 0.570 30.989 30.300 0.200 0.000 1.067 131 R HN 0.486 nan 8.270 nan 0.000 0.457 132 V N 2.579 122.475 119.914 -0.031 0.000 2.357 132 V HA 0.548 4.668 4.120 -0.000 0.000 0.284 132 V C -0.276 175.830 176.094 0.021 0.000 1.018 132 V CA -0.953 61.333 62.300 -0.023 0.000 0.841 132 V CB 1.328 33.102 31.823 -0.082 0.000 0.991 132 V HN 0.562 nan 8.190 nan 0.000 0.437 133 K N 4.936 125.360 120.400 0.040 0.000 2.358 133 K HA 0.564 4.884 4.320 -0.000 0.000 0.260 133 K C -1.932 174.702 176.600 0.056 0.000 0.956 133 K CA -0.748 55.570 56.287 0.052 0.000 0.834 133 K CB 2.174 34.707 32.500 0.055 0.000 1.102 133 K HN 0.702 nan 8.250 nan 0.000 0.431 134 L N 3.669 124.931 121.223 0.065 0.000 2.296 134 L HA 0.493 4.833 4.340 -0.000 0.000 0.286 134 L C -1.087 175.826 176.870 0.070 0.000 1.023 134 L CA 0.148 55.035 54.840 0.078 0.000 0.812 134 L CB 1.288 43.407 42.059 0.099 0.000 1.223 134 L HN 0.758 nan 8.230 nan 0.000 0.421 135 D N 1.045 121.484 120.400 0.064 0.000 2.596 135 D HA 0.702 5.342 4.640 -0.000 0.000 0.234 135 D C -0.191 176.131 176.300 0.037 0.000 1.181 135 D CA 0.238 54.268 54.000 0.049 0.000 0.856 135 D CB 2.101 42.926 40.800 0.041 0.000 1.498 135 D HN 0.690 nan 8.370 nan 0.000 0.446 136 T N -1.510 113.059 114.554 0.026 0.000 2.101 136 T HA 0.326 4.676 4.350 -0.000 0.000 0.186 136 T C 0.602 175.310 174.700 0.013 0.000 0.743 136 T CA -0.354 61.754 62.100 0.012 0.000 1.232 136 T CB 0.063 68.934 68.868 0.004 0.000 2.686 136 T HN 0.175 nan 8.240 nan 0.000 0.449 137 E N 1.198 121.403 120.200 0.008 0.000 2.474 137 E HA 0.151 4.501 4.350 -0.000 0.000 0.194 137 E C 2.223 178.830 176.600 0.012 0.000 1.041 137 E CA 0.782 57.187 56.400 0.009 0.000 0.874 137 E CB -0.968 28.735 29.700 0.005 0.000 0.914 137 E HN 0.702 nan 8.360 nan 0.000 0.498 138 N N 0.407 119.116 118.700 0.015 0.000 2.051 138 N HA -0.249 4.491 4.740 -0.000 0.000 0.192 138 N C 2.325 177.847 175.510 0.021 0.000 1.049 138 N CA 2.223 55.283 53.050 0.017 0.000 0.845 138 N CB -1.515 36.984 38.487 0.020 0.000 1.031 138 N HN 0.387 nan 8.380 nan 0.000 0.425 139 Y N 0.464 120.779 120.300 0.026 0.000 2.242 139 Y HA 0.172 4.722 4.550 -0.000 0.000 0.291 139 Y C 3.238 179.152 175.900 0.023 0.000 1.137 139 Y CA 2.993 61.110 58.100 0.027 0.000 1.181 139 Y CB -1.541 36.939 38.460 0.034 0.000 0.989 139 Y HN 0.884 nan 8.280 nan 0.000 0.527 140 R N 0.150 120.663 120.500 0.021 0.000 2.143 140 R HA -0.202 4.137 4.340 -0.000 0.000 0.239 140 R C 2.301 178.610 176.300 0.015 0.000 1.126 140 R CA 3.747 59.857 56.100 0.017 0.000 0.927 140 R CB -1.815 28.494 30.300 0.015 0.000 0.860 140 R HN 0.995 nan 8.270 nan 0.000 0.433 141 E N -0.493 119.715 120.200 0.014 0.000 2.112 141 E HA 0.068 4.418 4.350 -0.000 0.000 0.190 141 E C 2.493 179.101 176.600 0.013 0.000 0.979 141 E CA 1.642 58.049 56.400 0.012 0.000 0.814 141 E CB -1.043 28.663 29.700 0.010 0.000 0.762 141 E HN 0.942 nan 8.360 nan 0.000 0.460 142 R N 0.145 120.654 120.500 0.015 0.000 2.417 142 R HA 0.063 4.403 4.340 -0.000 0.000 0.220 142 R C 2.488 178.798 176.300 0.016 0.000 1.128 142 R CA 2.107 58.217 56.100 0.016 0.000 1.048 142 R CB -1.817 28.495 30.300 0.020 0.000 0.835 142 R HN 0.703 nan 8.270 nan 0.000 0.483 143 R N -0.269 120.240 120.500 0.015 0.000 2.057 143 R HA 0.122 4.462 4.340 -0.000 0.000 0.224 143 R C 2.900 179.208 176.300 0.012 0.000 1.136 143 R CA 1.858 57.967 56.100 0.014 0.000 0.968 143 R CB -1.451 28.858 30.300 0.015 0.000 0.863 143 R HN 0.703 nan 8.270 nan 0.000 0.433 144 K N 0.516 120.922 120.400 0.011 0.000 2.293 144 K HA -0.001 4.319 4.320 -0.000 0.000 0.204 144 K C 1.369 177.974 176.600 0.008 0.000 1.045 144 K CA 2.122 58.415 56.287 0.009 0.000 0.933 144 K CB -1.221 31.283 32.500 0.008 0.000 0.736 144 K HN 1.031 nan 8.250 nan 0.000 0.463 145 E N 0.000 120.206 120.200 0.010 0.000 2.725 145 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 145 E CA 0.000 56.406 56.400 0.009 0.000 0.976 145 E CB 0.000 29.706 29.700 0.009 0.000 0.812 145 E HN 0.000 nan 8.360 nan 0.000 0.440