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 2uv3_1_A DATA FIRST_RESID 2 DATA SEQUENCE EELQVIQPDK SVSVAAGESA ILHcTVTSLI PVGPIQWFRG AGPARELIYN DATA SEQUENCE QKEGHFPRVT TVSESTKREN MDFSISISNI TPADAGTYYc VKFRKGSPDT DATA SEQUENCE EFKSGAGTEL SVRAKPSTRH 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 0.000 176.631 176.600 0.052 0.000 1.382 2 E CA 0.000 56.421 56.400 0.035 0.000 0.976 2 E CB 0.000 29.719 29.700 0.032 0.000 0.812 3 E N 2.387 122.622 120.200 0.059 0.000 2.502 3 E HA 0.030 4.380 4.350 -0.000 0.000 0.261 3 E C -0.120 176.543 176.600 0.104 0.000 0.974 3 E CA -0.204 56.255 56.400 0.099 0.000 0.936 3 E CB 0.696 30.443 29.700 0.078 0.000 0.926 3 E HN 0.264 nan 8.360 nan 0.000 0.459 4 L N 3.924 125.258 121.223 0.184 0.000 2.615 4 L HA -0.130 4.210 4.340 -0.000 0.000 0.284 4 L C -0.372 176.550 176.870 0.087 0.000 1.237 4 L CA 0.881 55.823 54.840 0.171 0.000 0.905 4 L CB 0.196 42.433 42.059 0.296 0.000 1.149 4 L HN 0.652 nan 8.230 nan 0.000 0.499 5 Q N 3.420 123.252 119.800 0.053 0.000 2.345 5 Q HA 0.526 4.866 4.340 -0.000 0.000 0.268 5 Q C -1.224 174.789 176.000 0.023 0.000 1.054 5 Q CA -0.904 54.908 55.803 0.015 0.000 0.835 5 Q CB 2.836 31.581 28.738 0.013 0.000 1.339 5 Q HN 0.466 nan 8.270 nan 0.000 0.447 6 V N 3.524 123.437 119.914 -0.002 0.000 2.347 6 V HA 0.396 4.515 4.120 -0.000 0.000 0.280 6 V C -0.388 175.712 176.094 0.010 0.000 1.021 6 V CA -0.430 61.867 62.300 -0.005 0.000 0.847 6 V CB 0.921 32.716 31.823 -0.046 0.000 0.990 6 V HN 0.644 nan 8.190 nan 0.000 0.444 7 I N 5.170 125.763 120.570 0.038 0.000 2.328 7 I HA 0.384 4.553 4.170 -0.000 0.000 0.287 7 I C -0.053 176.111 176.117 0.079 0.000 1.012 7 I CA -0.274 61.056 61.300 0.051 0.000 1.195 7 I CB 1.337 39.369 38.000 0.053 0.000 1.350 7 I HN 0.593 nan 8.210 nan 0.000 0.464 8 Q N 8.143 127.991 119.800 0.079 0.000 2.462 8 Q HA 0.268 4.608 4.340 -0.000 0.000 0.247 8 Q C -1.647 174.416 176.000 0.104 0.000 1.044 8 Q CA -1.657 54.223 55.803 0.128 0.000 0.803 8 Q CB 1.772 30.586 28.738 0.127 0.000 1.190 8 Q HN 0.455 nan 8.270 nan 0.000 0.507 9 P HA -0.066 nan 4.420 nan 0.000 0.229 9 P C -0.437 176.899 177.300 0.059 0.000 1.160 9 P CA 0.691 63.825 63.100 0.055 0.000 0.777 9 P CB 0.509 32.215 31.700 0.010 0.000 0.814 10 D N 0.666 121.123 120.400 0.095 0.000 2.317 10 D HA 0.090 4.730 4.640 -0.000 0.000 0.234 10 D C 1.004 177.341 176.300 0.062 0.000 1.112 10 D CA -0.274 53.773 54.000 0.077 0.000 0.840 10 D CB 2.159 43.017 40.800 0.097 0.000 1.078 10 D HN -0.022 nan 8.370 nan 0.000 0.486 11 K N 0.838 121.263 120.400 0.042 0.000 2.097 11 K HA -0.046 4.274 4.320 -0.000 0.000 0.206 11 K C 0.017 176.634 176.600 0.029 0.000 1.049 11 K CA 0.874 57.181 56.287 0.033 0.000 0.933 11 K CB 0.348 32.864 32.500 0.027 0.000 0.717 11 K HN 0.193 nan 8.250 nan 0.000 0.442 12 S N -0.624 115.092 115.700 0.028 0.000 2.536 12 S HA 0.460 4.930 4.470 -0.000 0.000 0.271 12 S C -1.543 173.064 174.600 0.012 0.000 1.134 12 S CA -0.972 57.240 58.200 0.020 0.000 0.897 12 S CB 2.615 65.825 63.200 0.017 0.000 1.094 12 S HN -0.091 nan 8.310 nan 0.000 0.473 13 V N 1.836 121.748 119.914 -0.004 0.000 2.638 13 V HA 0.718 4.837 4.120 -0.000 0.000 0.306 13 V C -0.486 175.591 176.094 -0.027 0.000 1.052 13 V CA -0.587 61.698 62.300 -0.024 0.000 0.885 13 V CB 2.062 33.848 31.823 -0.062 0.000 0.999 13 V HN 0.817 nan 8.190 nan 0.000 0.424 14 S N 3.724 119.409 115.700 -0.025 0.000 2.498 14 S HA 0.798 5.268 4.470 -0.000 0.000 0.317 14 S C -0.758 173.823 174.600 -0.032 0.000 1.090 14 S CA -0.470 57.717 58.200 -0.022 0.000 1.089 14 S CB 1.180 64.373 63.200 -0.011 0.000 0.997 14 S HN 1.096 nan 8.310 nan 0.000 0.470 15 V N 2.606 122.497 119.914 -0.038 0.000 2.914 15 V HA 0.999 5.119 4.120 -0.000 0.000 0.314 15 V C 0.197 176.272 176.094 -0.032 0.000 1.084 15 V CA -1.095 61.179 62.300 -0.043 0.000 0.963 15 V CB 1.098 32.881 31.823 -0.065 0.000 1.025 15 V HN 1.020 nan 8.190 nan 0.000 0.432 16 A N 2.601 125.403 122.820 -0.029 0.000 2.425 16 A HA 0.764 5.083 4.320 -0.000 0.000 0.249 16 A C 0.887 178.456 177.584 -0.025 0.000 1.084 16 A CA 0.119 52.142 52.037 -0.023 0.000 0.781 16 A CB 0.105 19.093 19.000 -0.021 0.000 1.019 16 A HN 2.399 nan 8.150 nan 0.000 0.490 17 A N 1.111 123.919 122.820 -0.019 0.000 2.567 17 A HA 0.447 4.767 4.320 -0.000 0.000 0.240 17 A C 1.663 179.235 177.584 -0.020 0.000 1.053 17 A CA 1.001 53.028 52.037 -0.017 0.000 0.755 17 A CB -0.852 18.141 19.000 -0.011 0.000 0.978 17 A HN 2.766 nan 8.150 nan 0.000 0.507 18 G N 1.403 110.190 108.800 -0.023 0.000 2.217 18 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.246 18 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.246 18 G C 0.156 175.036 174.900 -0.033 0.000 0.990 18 G CA 0.419 45.505 45.100 -0.024 0.000 0.627 18 G HN 0.804 nan 8.290 nan 0.000 0.522 19 E N 0.705 120.882 120.200 -0.039 0.000 2.322 19 E HA 0.626 4.975 4.350 -0.000 0.000 0.257 19 E C 0.285 176.845 176.600 -0.067 0.000 1.155 19 E CA -0.196 56.175 56.400 -0.048 0.000 0.936 19 E CB 0.997 30.670 29.700 -0.046 0.000 1.130 19 E HN 0.199 nan 8.360 nan 0.000 0.465 20 S N -0.230 115.422 115.700 -0.079 0.000 2.632 20 S HA 0.601 5.071 4.470 -0.000 0.000 0.271 20 S C -0.396 174.124 174.600 -0.133 0.000 1.260 20 S CA -0.662 57.473 58.200 -0.108 0.000 1.010 20 S CB 1.233 64.367 63.200 -0.109 0.000 0.965 20 S HN 0.534 nan 8.310 nan 0.000 0.534 21 A N 2.124 124.833 122.820 -0.185 0.000 2.343 21 A HA 0.701 5.021 4.320 -0.000 0.000 0.308 21 A C -0.753 176.645 177.584 -0.311 0.000 1.092 21 A CA -0.596 51.303 52.037 -0.230 0.000 0.751 21 A CB 0.422 19.267 19.000 -0.258 0.000 1.203 21 A HN 0.769 nan 8.150 nan 0.000 0.452 22 I N 2.956 123.341 120.570 -0.309 0.000 2.321 22 I HA 0.289 4.458 4.170 -0.000 0.000 0.291 22 I C -0.763 175.057 176.117 -0.494 0.000 0.998 22 I CA -0.301 60.747 61.300 -0.420 0.000 1.227 22 I CB 1.404 39.151 38.000 -0.421 0.000 1.368 22 I HN 0.507 nan 8.210 nan 0.000 0.466 23 L N 6.702 127.573 121.223 -0.587 0.000 2.276 23 L HA 0.401 4.741 4.340 -0.000 0.000 0.286 23 L C -0.178 176.523 176.870 -0.282 0.000 1.024 23 L CA -0.622 53.903 54.840 -0.525 0.000 0.826 23 L CB 0.511 41.964 42.059 -1.009 0.000 1.211 23 L HN 0.508 nan 8.230 nan 0.000 0.422 24 H N 1.906 121.038 119.070 0.103 0.000 2.525 24 H HA 0.332 4.888 4.556 -0.001 0.000 0.339 24 H C -0.634 174.939 175.328 0.408 0.000 1.109 24 H CA -0.271 55.904 56.048 0.212 0.000 1.352 24 H CB 2.132 31.962 29.762 0.113 0.000 1.461 24 H HN 0.564 nan 8.280 nan 0.000 0.533 25 c N 3.599 122.519 118.600 0.533 0.000 2.642 25 c HA 0.480 5.050 4.570 -0.000 0.000 0.344 25 c C -0.126 174.152 174.090 0.313 0.000 1.110 25 c CA -0.313 56.230 56.329 0.356 0.000 1.298 25 c CB 0.358 43.007 42.510 0.231 0.000 1.827 25 c HN 1.019 nan 8.230 nan 0.000 0.467 26 T N 2.389 117.076 114.554 0.221 0.000 2.916 26 T HA 0.818 5.168 4.350 -0.000 0.000 0.292 26 T C -0.351 174.463 174.700 0.190 0.000 1.064 26 T CA -0.426 61.813 62.100 0.232 0.000 1.011 26 T CB 1.317 70.274 68.868 0.149 0.000 1.152 26 T HN 1.721 nan 8.240 nan 0.000 0.510 27 V N -0.716 119.334 119.914 0.226 0.000 2.815 27 V HA 0.742 4.862 4.120 -0.000 0.000 0.314 27 V C 0.952 177.118 176.094 0.121 0.000 1.064 27 V CA -0.240 62.147 62.300 0.144 0.000 0.952 27 V CB 1.248 33.148 31.823 0.128 0.000 1.020 27 V HN 1.180 nan 8.190 nan 0.000 0.439 28 T N -0.994 113.613 114.554 0.087 0.000 3.107 28 T HA 0.336 4.686 4.350 -0.000 0.000 0.249 28 T C 0.589 175.332 174.700 0.072 0.000 1.096 28 T CA 0.549 62.692 62.100 0.072 0.000 1.012 28 T CB -0.255 68.646 68.868 0.055 0.000 0.977 28 T HN 1.224 nan 8.240 nan 0.000 0.527 29 S N -0.446 115.304 115.700 0.083 0.000 2.552 29 S HA 0.515 4.985 4.470 -0.000 0.000 0.272 29 S C -0.389 174.255 174.600 0.074 0.000 1.150 29 S CA -0.864 57.379 58.200 0.071 0.000 0.849 29 S CB 0.923 64.163 63.200 0.066 0.000 1.113 29 S HN 0.246 nan 8.310 nan 0.000 0.458 30 L N 2.777 124.036 121.223 0.060 0.000 2.628 30 L HA 0.479 4.819 4.340 -0.000 0.000 0.229 30 L C -0.444 176.431 176.870 0.009 0.000 1.137 30 L CA 0.329 55.201 54.840 0.054 0.000 0.909 30 L CB -0.159 41.937 42.059 0.061 0.000 1.137 30 L HN 0.477 nan 8.230 nan 0.000 0.470 31 I N 0.963 121.528 120.570 -0.008 0.000 2.465 31 I HA 0.345 4.514 4.170 -0.000 0.000 0.291 31 I C -2.167 173.871 176.117 -0.130 0.000 1.014 31 I CA -2.013 59.251 61.300 -0.060 0.000 1.093 31 I CB 2.292 40.271 38.000 -0.035 0.000 1.267 31 I HN -0.176 nan 8.210 nan 0.000 0.431 32 P HA 0.136 nan 4.420 nan 0.000 0.274 32 P C -0.326 176.874 177.300 -0.167 0.000 1.237 32 P CA -0.263 62.679 63.100 -0.264 0.000 0.793 32 P CB 0.969 32.408 31.700 -0.435 0.000 0.977 33 V N 1.028 120.880 119.914 -0.102 0.000 2.763 33 V HA 0.478 4.597 4.120 -0.000 0.000 0.306 33 V C 1.120 177.179 176.094 -0.059 0.000 1.059 33 V CA 1.589 63.856 62.300 -0.055 0.000 1.138 33 V CB -0.092 31.714 31.823 -0.029 0.000 0.940 33 V HN 1.109 nan 8.190 nan 0.000 0.489 34 G N 5.589 114.370 108.800 -0.030 0.000 2.347 34 G HA2 0.297 4.257 3.960 -0.000 0.000 0.303 34 G HA3 0.297 4.257 3.960 -0.000 0.000 0.303 34 G C -3.440 171.456 174.900 -0.006 0.000 1.481 34 G CA -0.846 44.252 45.100 -0.004 0.000 0.914 34 G HN 0.541 nan 8.290 nan 0.000 0.638 35 P HA 0.436 nan 4.420 nan 0.000 0.271 35 P C -0.231 177.050 177.300 -0.032 0.000 1.218 35 P CA -0.119 62.947 63.100 -0.055 0.000 0.780 35 P CB 1.137 32.752 31.700 -0.143 0.000 0.901 36 I N 2.806 123.276 120.570 -0.166 0.000 2.336 36 I HA 0.254 4.424 4.170 -0.000 0.000 0.292 36 I C 0.690 176.736 176.117 -0.119 0.000 0.991 36 I CA -0.385 60.785 61.300 -0.215 0.000 1.227 36 I CB 1.010 38.620 38.000 -0.650 0.000 1.366 36 I HN 0.231 nan 8.210 nan 0.000 0.466 37 Q N 4.788 124.542 119.800 -0.076 0.000 2.394 37 Q HA 0.406 4.746 4.340 -0.000 0.000 0.273 37 Q C -1.750 174.105 176.000 -0.242 0.000 1.089 37 Q CA -0.802 54.888 55.803 -0.188 0.000 0.812 37 Q CB 2.896 31.462 28.738 -0.287 0.000 1.353 37 Q HN 0.480 nan 8.270 nan 0.000 0.438 38 W N 1.519 122.653 121.300 -0.278 0.000 2.478 38 W HA 0.534 5.194 4.660 0.000 0.000 0.318 38 W C -0.937 175.366 176.519 -0.360 0.000 1.062 38 W CA -0.230 57.041 57.345 -0.123 0.000 1.210 38 W CB 0.997 30.470 29.460 0.022 0.000 1.325 38 W HN 0.470 nan 8.180 nan 0.000 0.496 39 F N 1.891 122.094 119.950 0.422 0.000 2.546 39 F HA 0.507 5.034 4.527 -0.000 0.000 0.320 39 F C 0.247 176.165 175.800 0.195 0.000 1.076 39 F CA -1.438 56.726 58.000 0.272 0.000 0.928 39 F CB 1.703 40.822 39.000 0.200 0.000 1.189 39 F HN 0.065 nan 8.300 nan 0.000 0.465 40 R N 1.536 122.131 120.500 0.160 0.000 2.207 40 R HA 0.611 4.951 4.340 -0.000 0.000 0.334 40 R C -0.297 176.010 176.300 0.012 0.000 1.013 40 R CA -0.012 55.936 56.100 -0.253 0.000 0.858 40 R CB 0.549 30.527 30.300 -0.536 0.000 1.094 40 R HN 0.966 nan 8.270 nan 0.000 0.457 41 G N 1.838 110.708 108.800 0.116 0.000 2.650 41 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.686 41 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.686 41 G C -0.135 174.831 174.900 0.110 0.000 1.205 41 G CA -0.327 44.859 45.100 0.143 0.000 0.781 41 G HN 0.685 nan 8.290 nan 0.000 0.648 42 A N 0.345 123.139 122.820 -0.043 0.000 2.303 42 A HA 0.719 5.039 4.320 -0.000 0.000 0.217 42 A C 1.568 179.000 177.584 -0.252 0.000 1.205 42 A CA 1.708 53.527 52.037 -0.363 0.000 0.875 42 A CB -0.061 18.692 19.000 -0.412 0.000 0.910 42 A HN 2.233 nan 8.150 nan 0.000 0.501 43 G N -0.414 108.301 108.800 -0.142 0.000 2.537 43 G HA2 0.458 4.418 3.960 -0.000 0.000 0.297 43 G HA3 0.458 4.418 3.960 -0.000 0.000 0.297 43 G C -1.167 173.664 174.900 -0.116 0.000 1.310 43 G CA -0.803 44.229 45.100 -0.113 0.000 1.027 43 G HN 0.026 nan 8.290 nan 0.000 0.505 44 P HA 0.009 nan 4.420 nan 0.000 0.223 44 P C 0.960 178.235 177.300 -0.041 0.000 1.151 44 P CA 1.240 64.298 63.100 -0.070 0.000 0.787 44 P CB 0.348 32.018 31.700 -0.049 0.000 0.788 45 A N 0.480 123.285 122.820 -0.026 0.000 2.507 45 A HA 0.147 4.467 4.320 -0.000 0.000 0.270 45 A C 1.019 178.614 177.584 0.018 0.000 1.318 45 A CA -0.627 51.411 52.037 0.003 0.000 0.924 45 A CB -0.800 18.204 19.000 0.007 0.000 1.061 45 A HN 0.212 nan 8.150 nan 0.000 0.516 46 R N 0.308 120.809 120.500 0.001 0.000 2.734 46 R HA 0.226 4.566 4.340 -0.000 0.000 0.266 46 R C -0.264 176.124 176.300 0.146 0.000 1.044 46 R CA -0.133 55.996 56.100 0.048 0.000 1.128 46 R CB 0.507 30.793 30.300 -0.022 0.000 1.010 46 R HN 0.339 nan 8.270 nan 0.000 0.461 47 E N 2.397 122.713 120.200 0.193 0.000 2.166 47 E HA 0.130 4.480 4.350 -0.000 0.000 0.275 47 E C -1.035 175.762 176.600 0.329 0.000 0.941 47 E CA -1.068 55.464 56.400 0.220 0.000 0.784 47 E CB 1.171 30.955 29.700 0.138 0.000 1.115 47 E HN 0.480 nan 8.360 nan 0.000 0.399 48 L N 6.635 128.051 121.223 0.321 0.000 2.433 48 L HA 0.058 4.398 4.340 -0.000 0.000 0.275 48 L C 0.342 177.295 176.870 0.137 0.000 1.128 48 L CA 0.390 55.319 54.840 0.148 0.000 0.875 48 L CB 0.403 42.560 42.059 0.164 0.000 1.171 48 L HN 0.740 nan 8.230 nan 0.000 0.463 49 I N 5.254 125.829 120.570 0.009 0.000 2.927 49 I HA 0.107 4.277 4.170 -0.000 0.000 0.268 49 I C -0.268 175.668 176.117 -0.302 0.000 1.153 49 I CA 0.496 61.820 61.300 0.040 0.000 1.459 49 I CB -0.446 37.671 38.000 0.195 0.000 1.149 49 I HN 0.617 nan 8.210 nan 0.000 0.443 50 Y N 0.796 120.681 120.300 -0.690 0.000 2.521 50 Y HA 0.458 5.008 4.550 -0.000 0.000 0.328 50 Y C -1.403 174.074 175.900 -0.704 0.000 1.151 50 Y CA -1.575 55.843 58.100 -1.136 0.000 1.054 50 Y CB 1.160 39.338 38.460 -0.469 0.000 1.338 50 Y HN -0.007 nan 8.280 nan 0.000 0.453 51 N N 3.793 121.624 118.700 -1.447 0.000 2.503 51 N HA 0.201 4.941 4.740 -0.000 0.000 0.287 51 N C -0.461 174.559 175.510 -0.817 0.000 1.096 51 N CA -0.401 52.210 53.050 -0.731 0.000 0.936 51 N CB 2.184 40.503 38.487 -0.281 0.000 1.570 51 N HN 0.907 nan 8.380 nan 0.000 0.504 52 Q N 2.146 121.607 119.800 -0.565 0.000 2.212 52 Q HA -0.019 4.320 4.340 -0.000 0.000 0.199 52 Q C 0.979 176.940 176.000 -0.066 0.000 0.950 52 Q CA 1.174 56.813 55.803 -0.274 0.000 0.863 52 Q CB 0.295 29.086 28.738 0.088 0.000 0.944 52 Q HN 0.665 nan 8.270 nan 0.000 0.465 53 K N 0.334 120.695 120.400 -0.066 0.000 2.097 53 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 53 K C 0.218 176.810 176.600 -0.013 0.000 1.050 53 K CA 1.222 57.494 56.287 -0.024 0.000 0.938 53 K CB 0.018 32.496 32.500 -0.036 0.000 0.718 53 K HN 0.164 nan 8.250 nan 0.000 0.442 54 E N -0.696 119.498 120.200 -0.011 0.000 2.372 54 E HA 0.545 4.894 4.350 -0.000 0.000 0.279 54 E C -0.418 176.218 176.600 0.059 0.000 0.946 54 E CA -1.091 55.316 56.400 0.013 0.000 0.769 54 E CB 1.941 31.634 29.700 -0.011 0.000 1.230 54 E HN 0.224 nan 8.360 nan 0.000 0.442 55 G N 1.079 109.866 108.800 -0.022 0.000 2.612 55 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.686 55 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.686 55 G C -1.517 173.176 174.900 -0.346 0.000 1.274 55 G CA -0.492 44.479 45.100 -0.214 0.000 0.849 55 G HN 0.860 nan 8.290 nan 0.000 0.595 56 H N -0.511 118.113 119.070 -0.742 0.000 2.511 56 H HA 0.636 5.191 4.556 -0.001 0.000 0.328 56 H C -0.875 173.980 175.328 -0.789 0.000 1.044 56 H CA -0.835 54.900 56.048 -0.522 0.000 1.212 56 H CB 0.711 30.309 29.762 -0.273 0.000 1.428 56 H HN 0.352 nan 8.280 nan 0.000 0.483 57 F N 6.975 126.827 119.950 -0.163 0.000 2.710 57 F HA 0.232 4.758 4.527 -0.001 0.000 0.345 57 F C -1.791 173.892 175.800 -0.195 0.000 1.362 57 F CA -1.775 56.153 58.000 -0.121 0.000 1.175 57 F CB 1.302 40.406 39.000 0.173 0.000 1.561 57 F HN 0.502 nan 8.300 nan 0.000 0.593 58 P HA -0.120 nan 4.420 nan 0.000 0.225 58 P C 1.018 178.287 177.300 -0.051 0.000 1.148 58 P CA 1.140 64.135 63.100 -0.175 0.000 0.779 58 P CB 0.284 31.852 31.700 -0.219 0.000 0.780 59 R N -0.602 119.882 120.500 -0.028 0.000 2.276 59 R HA 0.163 4.503 4.340 -0.000 0.000 0.196 59 R C 0.482 176.739 176.300 -0.071 0.000 0.961 59 R CA 0.122 56.201 56.100 -0.035 0.000 1.024 59 R CB 0.157 30.446 30.300 -0.019 0.000 0.940 59 R HN 0.087 nan 8.270 nan 0.000 0.480 60 V N 1.292 121.166 119.914 -0.067 0.000 2.472 60 V HA 0.270 4.390 4.120 -0.000 0.000 0.290 60 V C 0.006 175.963 176.094 -0.229 0.000 1.037 60 V CA -0.376 61.800 62.300 -0.207 0.000 0.908 60 V CB 1.845 33.489 31.823 -0.297 0.000 0.985 60 V HN 0.050 nan 8.190 nan 0.000 0.454 61 T N 2.272 116.655 114.554 -0.284 0.000 2.879 61 T HA 0.431 4.781 4.350 -0.000 0.000 0.290 61 T C 0.001 174.530 174.700 -0.284 0.000 0.993 61 T CA -0.598 61.368 62.100 -0.223 0.000 0.975 61 T CB 1.487 70.267 68.868 -0.146 0.000 0.981 61 T HN 0.885 nan 8.240 nan 0.000 0.439 62 T N 0.157 114.561 114.554 -0.251 0.000 2.907 62 T HA 0.310 4.660 4.350 -0.000 0.000 0.298 62 T C 1.558 176.181 174.700 -0.129 0.000 1.017 62 T CA -0.721 61.254 62.100 -0.208 0.000 1.118 62 T CB 0.868 69.676 68.868 -0.100 0.000 0.948 62 T HN 0.229 nan 8.240 nan 0.000 0.531 63 V N 2.524 122.372 119.914 -0.110 0.000 2.427 63 V HA -0.162 3.958 4.120 -0.000 0.000 0.248 63 V C 2.963 179.023 176.094 -0.057 0.000 1.051 63 V CA 2.202 64.459 62.300 -0.071 0.000 1.048 63 V CB -1.056 30.746 31.823 -0.035 0.000 0.666 63 V HN 1.110 nan 8.190 nan 0.000 0.456 64 S N -0.736 114.921 115.700 -0.071 0.000 2.453 64 S HA -0.145 4.325 4.470 -0.000 0.000 0.231 64 S C 1.043 175.611 174.600 -0.053 0.000 1.005 64 S CA 0.895 59.046 58.200 -0.082 0.000 0.949 64 S CB -0.292 62.819 63.200 -0.148 0.000 0.774 64 S HN 0.704 nan 8.310 nan 0.000 0.510 65 E N 0.368 120.544 120.200 -0.041 0.000 3.370 65 E HA -0.197 4.153 4.350 -0.000 0.000 0.291 65 E C 0.074 176.671 176.600 -0.005 0.000 0.916 65 E CA 0.772 57.160 56.400 -0.021 0.000 0.981 65 E CB -2.060 27.627 29.700 -0.022 0.000 1.498 65 E HN 0.831 nan 8.360 nan 0.000 0.452 66 S N -1.803 113.895 115.700 -0.004 0.000 2.615 66 S HA 0.493 4.963 4.470 -0.000 0.000 0.269 66 S C 0.200 174.817 174.600 0.027 0.000 1.161 66 S CA -0.149 58.059 58.200 0.012 0.000 0.817 66 S CB 2.065 65.266 63.200 0.001 0.000 1.131 66 S HN 0.229 nan 8.310 nan 0.000 0.467 67 T N -1.326 113.254 114.554 0.044 0.000 3.248 67 T HA 0.380 4.730 4.350 -0.000 0.000 0.271 67 T C -0.017 174.716 174.700 0.055 0.000 1.005 67 T CA -0.534 61.606 62.100 0.066 0.000 0.902 67 T CB -0.630 68.286 68.868 0.080 0.000 1.102 67 T HN 0.614 nan 8.240 nan 0.000 0.548 68 K N 2.178 122.596 120.400 0.031 0.000 2.489 68 K HA 0.103 4.422 4.320 -0.000 0.000 0.278 68 K C 1.713 178.342 176.600 0.049 0.000 1.000 68 K CA -0.309 55.996 56.287 0.029 0.000 1.012 68 K CB 0.753 33.259 32.500 0.011 0.000 0.903 68 K HN 0.454 nan 8.250 nan 0.000 0.485 69 R N 1.606 122.138 120.500 0.055 0.000 2.189 69 R HA -0.143 4.197 4.340 -0.000 0.000 0.223 69 R C 0.338 176.688 176.300 0.084 0.000 1.092 69 R CA 1.344 57.490 56.100 0.076 0.000 0.989 69 R CB -0.015 30.319 30.300 0.056 0.000 0.876 69 R HN 0.533 nan 8.270 nan 0.000 0.457 70 E N 0.840 121.073 120.200 0.056 0.000 2.478 70 E HA 0.075 4.424 4.350 -0.000 0.000 0.194 70 E C -0.291 176.335 176.600 0.043 0.000 1.045 70 E CA -0.106 56.325 56.400 0.051 0.000 0.868 70 E CB 0.014 29.732 29.700 0.031 0.000 0.885 70 E HN 0.242 nan 8.360 nan 0.000 0.505 71 N N 0.688 119.395 118.700 0.011 0.000 2.356 71 N HA -0.034 4.706 4.740 -0.000 0.000 0.252 71 N C 0.401 175.877 175.510 -0.056 0.000 1.241 71 N CA 0.736 53.729 53.050 -0.096 0.000 0.861 71 N CB 0.557 38.887 38.487 -0.262 0.000 1.075 71 N HN 0.169 nan 8.380 nan 0.000 0.461 72 M N -0.164 119.398 119.600 -0.064 0.000 2.306 72 M HA 0.112 4.591 4.480 -0.000 0.000 0.292 72 M C -0.193 176.146 176.300 0.065 0.000 1.018 72 M CA -0.197 55.170 55.300 0.112 0.000 1.007 72 M CB 0.548 33.216 32.600 0.114 0.000 1.510 72 M HN 0.243 nan 8.290 nan 0.000 0.537 73 D N -0.015 120.269 120.400 -0.194 0.000 2.349 73 D HA 0.246 4.885 4.640 -0.000 0.000 0.232 73 D C -0.810 175.273 176.300 -0.361 0.000 1.071 73 D CA -0.278 53.664 54.000 -0.097 0.000 0.832 73 D CB 0.874 41.648 40.800 -0.045 0.000 1.086 73 D HN 0.064 nan 8.370 nan 0.000 0.504 74 F N 1.185 121.237 119.950 0.170 0.000 2.735 74 F HA 0.213 4.740 4.527 0.000 0.000 0.304 74 F C 1.026 177.056 175.800 0.382 0.000 1.119 74 F CA -0.449 57.692 58.000 0.235 0.000 1.280 74 F CB 0.452 39.559 39.000 0.179 0.000 0.994 74 F HN 0.072 nan 8.300 nan 0.000 0.520 75 S N 2.143 118.044 115.700 0.336 0.000 2.572 75 S HA 0.523 4.993 4.470 -0.000 0.000 0.279 75 S C 0.023 174.623 174.600 0.001 0.000 1.341 75 S CA -0.294 58.054 58.200 0.246 0.000 1.043 75 S CB 0.565 63.864 63.200 0.166 0.000 0.887 75 S HN 0.336 nan 8.310 nan 0.000 0.516 76 I N -1.124 119.285 120.570 -0.267 0.000 2.934 76 I HA 0.781 4.951 4.170 -0.000 0.000 0.306 76 I C -0.427 175.406 176.117 -0.472 0.000 1.110 76 I CA -0.823 60.218 61.300 -0.432 0.000 1.019 76 I CB 2.251 39.860 38.000 -0.652 0.000 1.227 76 I HN 0.471 nan 8.210 nan 0.000 0.434 77 S N 3.762 119.226 115.700 -0.392 0.000 2.482 77 S HA 0.742 5.212 4.470 -0.000 0.000 0.303 77 S C -0.809 173.601 174.600 -0.317 0.000 1.091 77 S CA -0.630 57.368 58.200 -0.337 0.000 1.057 77 S CB 0.891 63.948 63.200 -0.240 0.000 1.031 77 S HN 0.535 nan 8.310 nan 0.000 0.485 78 I N 3.957 124.347 120.570 -0.300 0.000 2.433 78 I HA 0.349 4.519 4.170 -0.000 0.000 0.292 78 I C 0.309 176.326 176.117 -0.167 0.000 1.001 78 I CA -0.658 60.501 61.300 -0.234 0.000 1.119 78 I CB 2.246 40.090 38.000 -0.260 0.000 1.289 78 I HN 0.694 nan 8.210 nan 0.000 0.438 79 S N 3.955 119.584 115.700 -0.118 0.000 2.632 79 S HA 0.313 4.783 4.470 -0.000 0.000 0.271 79 S C 0.425 174.985 174.600 -0.066 0.000 1.260 79 S CA -0.557 57.590 58.200 -0.087 0.000 1.010 79 S CB 1.147 64.306 63.200 -0.068 0.000 0.965 79 S HN 0.775 nan 8.310 nan 0.000 0.534 80 N N 0.229 118.896 118.700 -0.055 0.000 2.696 80 N HA -0.137 4.602 4.740 -0.000 0.000 0.256 80 N C -0.714 174.776 175.510 -0.033 0.000 1.031 80 N CA 0.213 53.240 53.050 -0.038 0.000 0.730 80 N CB -1.507 36.965 38.487 -0.026 0.000 0.894 80 N HN 0.636 nan 8.380 nan 0.000 0.544 81 I N 0.717 121.260 120.570 -0.044 0.000 2.648 81 I HA 0.092 4.262 4.170 -0.000 0.000 0.284 81 I C 1.552 177.658 176.117 -0.017 0.000 1.153 81 I CA 0.476 61.754 61.300 -0.037 0.000 1.426 81 I CB 0.076 38.041 38.000 -0.059 0.000 1.381 81 I HN 0.514 nan 8.210 nan 0.000 0.571 82 T N 3.706 118.259 114.554 -0.001 0.000 2.907 82 T HA 0.493 4.843 4.350 -0.000 0.000 0.290 82 T C -2.186 172.525 174.700 0.017 0.000 1.066 82 T CA -1.793 60.311 62.100 0.006 0.000 1.012 82 T CB 2.030 70.903 68.868 0.009 0.000 1.184 82 T HN 0.217 nan 8.240 nan 0.000 0.522 83 P HA -0.009 nan 4.420 nan 0.000 0.218 83 P C 1.582 178.903 177.300 0.036 0.000 1.146 83 P CA 1.406 64.521 63.100 0.024 0.000 0.813 83 P CB -0.323 31.387 31.700 0.017 0.000 0.778 84 A N -0.061 122.780 122.820 0.035 0.000 2.024 84 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 84 A C 1.845 179.467 177.584 0.064 0.000 1.164 84 A CA 1.860 53.922 52.037 0.042 0.000 0.643 84 A CB -1.137 17.886 19.000 0.037 0.000 0.806 84 A HN 0.141 nan 8.150 nan 0.000 0.451 85 D N -0.048 120.400 120.400 0.080 0.000 2.347 85 D HA 0.220 4.860 4.640 -0.000 0.000 0.213 85 D C 0.956 177.378 176.300 0.203 0.000 0.985 85 D CA 0.799 54.887 54.000 0.146 0.000 0.879 85 D CB -0.213 40.654 40.800 0.111 0.000 0.919 85 D HN 0.448 nan 8.370 nan 0.000 0.526 86 A N 0.564 123.460 122.820 0.126 0.000 2.462 86 A HA 0.520 4.840 4.320 -0.000 0.000 0.243 86 A C 0.877 178.535 177.584 0.123 0.000 1.076 86 A CA 0.748 52.863 52.037 0.131 0.000 0.773 86 A CB 0.455 19.498 19.000 0.071 0.000 1.010 86 A HN 0.245 nan 8.150 nan 0.000 0.493 87 G N -0.123 108.764 108.800 0.145 0.000 2.339 87 G HA2 0.448 4.408 3.960 -0.000 0.000 0.302 87 G HA3 0.448 4.408 3.960 -0.000 0.000 0.302 87 G C -0.826 174.138 174.900 0.107 0.000 1.425 87 G CA -0.330 44.802 45.100 0.053 0.000 0.899 87 G HN 0.898 nan 8.290 nan 0.000 0.619 88 T N 1.160 115.722 114.554 0.013 0.000 2.749 88 T HA 0.567 4.917 4.350 -0.000 0.000 0.287 88 T C -0.882 173.747 174.700 -0.118 0.000 0.970 88 T CA 0.143 62.237 62.100 -0.011 0.000 0.980 88 T CB 0.569 69.411 68.868 -0.044 0.000 0.924 88 T HN 0.347 nan 8.240 nan 0.000 0.456 89 Y N 2.113 122.355 120.300 -0.097 0.000 2.330 89 Y HA 0.478 5.027 4.550 -0.000 0.000 0.336 89 Y C -0.353 175.583 175.900 0.061 0.000 1.036 89 Y CA -0.938 57.243 58.100 0.134 0.000 1.125 89 Y CB 1.062 39.639 38.460 0.194 0.000 1.194 89 Y HN 0.579 nan 8.280 nan 0.000 0.469 90 Y N 1.700 122.298 120.300 0.496 0.000 2.364 90 Y HA 0.412 4.962 4.550 0.000 0.000 0.340 90 Y C -0.293 175.574 175.900 -0.057 0.000 0.975 90 Y CA -1.075 57.158 58.100 0.221 0.000 1.089 90 Y CB 1.549 40.108 38.460 0.164 0.000 1.192 90 Y HN 0.577 nan 8.280 nan 0.000 0.454 91 c N 4.954 123.292 118.600 -0.436 0.000 2.285 91 c HA 0.822 5.392 4.570 -0.000 0.000 0.335 91 c C -0.615 173.299 174.090 -0.294 0.000 1.267 91 c CA -0.418 55.365 56.329 -0.911 0.000 1.762 91 c CB -1.261 40.491 42.510 -1.263 0.000 2.365 91 c HN 0.626 nan 8.230 nan 0.000 0.527 92 V N 6.643 126.460 119.914 -0.161 0.000 2.487 92 V HA 0.405 4.524 4.120 -0.000 0.000 0.298 92 V C -0.275 175.826 176.094 0.012 0.000 1.028 92 V CA -0.610 61.687 62.300 -0.005 0.000 0.860 92 V CB 1.693 33.643 31.823 0.213 0.000 0.991 92 V HN 0.799 nan 8.190 nan 0.000 0.427 93 K N 4.490 124.859 120.400 -0.052 0.000 2.276 93 K HA 0.499 4.819 4.320 -0.000 0.000 0.285 93 K C -1.153 175.460 176.600 0.022 0.000 1.062 93 K CA 0.089 56.385 56.287 0.015 0.000 0.918 93 K CB 0.206 32.738 32.500 0.054 0.000 1.055 93 K HN 0.389 nan 8.250 nan 0.000 0.477 94 F N 2.720 122.670 119.950 -0.001 0.000 2.397 94 F HA 0.422 4.949 4.527 -0.001 0.000 0.331 94 F C 0.937 176.724 175.800 -0.022 0.000 1.090 94 F CA -0.782 57.232 58.000 0.024 0.000 1.065 94 F CB 1.363 40.368 39.000 0.008 0.000 1.184 94 F HN 0.339 nan 8.300 nan 0.000 0.499 95 R N 3.680 124.257 120.500 0.129 0.000 2.221 95 R HA 0.235 4.574 4.340 -0.000 0.000 0.327 95 R C -0.576 175.755 176.300 0.052 0.000 1.033 95 R CA -0.672 55.419 56.100 -0.014 0.000 0.887 95 R CB 0.587 30.828 30.300 -0.098 0.000 1.057 95 R HN 0.633 nan 8.270 nan 0.000 0.455 96 K N 2.566 122.973 120.400 0.012 0.000 2.448 96 K HA 0.188 4.508 4.320 -0.000 0.000 0.278 96 K C 0.152 176.760 176.600 0.012 0.000 1.009 96 K CA 0.482 56.779 56.287 0.018 0.000 0.995 96 K CB 1.132 33.630 32.500 -0.003 0.000 0.917 96 K HN 0.880 nan 8.250 nan 0.000 0.481 97 G N 0.311 109.127 108.800 0.025 0.000 2.490 97 G HA2 0.196 4.156 3.960 -0.000 0.000 0.308 97 G HA3 0.196 4.156 3.960 -0.000 0.000 0.308 97 G C -1.464 173.450 174.900 0.023 0.000 1.286 97 G CA -0.706 44.405 45.100 0.020 0.000 0.825 97 G HN 0.338 nan 8.290 nan 0.000 0.479 98 S N 2.486 118.198 115.700 0.020 0.000 2.426 98 S HA 0.570 5.040 4.470 -0.000 0.000 0.236 98 S C -1.719 172.895 174.600 0.025 0.000 1.368 98 S CA -0.725 57.487 58.200 0.019 0.000 1.154 98 S CB 0.942 64.149 63.200 0.012 0.000 1.037 98 S HN 0.724 nan 8.310 nan 0.000 0.481 99 P HA 0.488 nan 4.420 nan 0.000 0.279 99 P C -0.939 176.402 177.300 0.068 0.000 1.276 99 P CA -0.607 62.520 63.100 0.045 0.000 0.801 99 P CB 0.557 32.289 31.700 0.053 0.000 1.127 100 D N 0.183 120.635 120.400 0.086 0.000 2.423 100 D HA 0.254 4.894 4.640 -0.000 0.000 0.238 100 D C 0.309 176.762 176.300 0.254 0.000 1.142 100 D CA 0.610 54.703 54.000 0.156 0.000 0.884 100 D CB 0.268 41.157 40.800 0.147 0.000 1.199 100 D HN 0.467 nan 8.370 nan 0.000 0.438 101 T N -1.812 112.889 114.554 0.245 0.000 2.907 101 T HA 0.453 4.802 4.350 -0.000 0.000 0.292 101 T C -0.121 174.577 174.700 -0.004 0.000 1.043 101 T CA -1.114 61.075 62.100 0.148 0.000 1.003 101 T CB 1.589 70.501 68.868 0.073 0.000 1.084 101 T HN 0.155 nan 8.240 nan 0.000 0.483 102 E N 0.888 120.931 120.200 -0.263 0.000 2.290 102 E HA 0.237 4.587 4.350 -0.000 0.000 0.277 102 E C -0.517 175.972 176.600 -0.185 0.000 1.035 102 E CA -0.288 55.784 56.400 -0.548 0.000 0.873 102 E CB 0.754 30.103 29.700 -0.584 0.000 1.029 102 E HN 0.611 nan 8.360 nan 0.000 0.419 103 F N 3.146 122.917 119.950 -0.298 0.000 2.399 103 F HA 0.194 4.720 4.527 -0.001 0.000 0.282 103 F C 0.038 175.747 175.800 -0.152 0.000 1.027 103 F CA 0.715 58.617 58.000 -0.164 0.000 1.333 103 F CB 0.722 39.656 39.000 -0.110 0.000 1.132 103 F HN 0.113 nan 8.300 nan 0.000 0.590 104 K N 0.334 120.606 120.400 -0.213 0.000 2.525 104 K HA 0.292 4.611 4.320 -0.000 0.000 0.254 104 K C -1.272 175.228 176.600 -0.167 0.000 0.934 104 K CA -0.478 55.655 56.287 -0.256 0.000 0.802 104 K CB 1.741 34.099 32.500 -0.236 0.000 1.295 104 K HN -0.034 nan 8.250 nan 0.000 0.433 105 S N 0.811 116.420 115.700 -0.151 0.000 2.475 105 S HA 0.595 5.065 4.470 -0.000 0.000 0.298 105 S C 0.287 174.869 174.600 -0.029 0.000 1.119 105 S CA -0.398 57.750 58.200 -0.086 0.000 1.085 105 S CB 0.900 64.037 63.200 -0.104 0.000 1.028 105 S HN 0.691 nan 8.310 nan 0.000 0.489 106 G N 2.055 110.856 108.800 0.003 0.000 2.750 106 G HA2 0.416 4.375 3.960 -0.000 0.000 0.250 106 G HA3 0.416 4.375 3.960 -0.000 0.000 0.250 106 G C 1.002 175.989 174.900 0.145 0.000 1.230 106 G CA -0.013 45.110 45.100 0.038 0.000 0.883 106 G HN 1.109 nan 8.290 nan 0.000 0.573 107 A N -0.858 122.027 122.820 0.108 0.000 2.208 107 A HA 0.545 4.865 4.320 -0.000 0.000 0.209 107 A C 1.445 179.105 177.584 0.126 0.000 1.161 107 A CA 1.352 53.468 52.037 0.132 0.000 0.782 107 A CB -0.784 18.259 19.000 0.071 0.000 0.816 107 A HN 2.592 nan 8.150 nan 0.000 0.477 108 G N -1.937 106.845 108.800 -0.030 0.000 2.907 108 G HA2 0.097 4.057 3.960 -0.000 0.000 0.686 108 G HA3 0.097 4.057 3.960 -0.000 0.000 0.686 108 G C -0.517 174.296 174.900 -0.144 0.000 1.115 108 G CA -0.323 44.504 45.100 -0.455 0.000 0.760 108 G HN 0.599 nan 8.290 nan 0.000 0.620 109 T N 2.481 116.987 114.554 -0.080 0.000 2.840 109 T HA 0.517 4.866 4.350 -0.000 0.000 0.287 109 T C -0.028 174.702 174.700 0.050 0.000 0.991 109 T CA -0.571 61.550 62.100 0.035 0.000 0.964 109 T CB 1.414 70.351 68.868 0.116 0.000 0.954 109 T HN 0.568 nan 8.240 nan 0.000 0.438 110 E N 2.432 122.653 120.200 0.036 0.000 2.105 110 E HA 0.245 4.595 4.350 -0.000 0.000 0.285 110 E C -0.580 176.059 176.600 0.065 0.000 1.055 110 E CA -0.736 55.702 56.400 0.063 0.000 0.843 110 E CB 0.873 30.597 29.700 0.040 0.000 1.067 110 E HN 0.248 nan 8.360 nan 0.000 0.398 111 L N 3.714 125.005 121.223 0.115 0.000 2.278 111 L HA 0.163 4.503 4.340 -0.000 0.000 0.287 111 L C -0.256 176.649 176.870 0.058 0.000 1.072 111 L CA 0.024 54.895 54.840 0.052 0.000 0.819 111 L CB 0.700 42.775 42.059 0.026 0.000 1.176 111 L HN 0.438 nan 8.230 nan 0.000 0.435 112 S N 4.144 119.857 115.700 0.021 0.000 2.578 112 S HA 0.875 5.345 4.470 -0.000 0.000 0.301 112 S C -0.718 173.884 174.600 0.004 0.000 1.091 112 S CA -0.794 57.418 58.200 0.020 0.000 1.032 112 S CB 1.903 65.112 63.200 0.015 0.000 1.064 112 S HN 0.401 nan 8.310 nan 0.000 0.508 113 V N 2.403 122.321 119.914 0.008 0.000 2.443 113 V HA 0.470 4.590 4.120 -0.000 0.000 0.293 113 V C -0.173 175.920 176.094 -0.002 0.000 1.021 113 V CA -0.815 61.484 62.300 -0.001 0.000 0.848 113 V CB 1.328 33.153 31.823 0.004 0.000 0.998 113 V HN 0.896 nan 8.190 nan 0.000 0.424 114 R N 3.155 123.650 120.500 -0.008 0.000 2.234 114 R HA 0.646 4.986 4.340 -0.000 0.000 0.324 114 R C 0.350 176.645 176.300 -0.009 0.000 1.054 114 R CA -0.248 55.847 56.100 -0.008 0.000 0.912 114 R CB 1.319 31.613 30.300 -0.010 0.000 1.030 114 R HN 0.836 nan 8.270 nan 0.000 0.455 115 A N 3.438 126.253 122.820 -0.008 0.000 2.477 115 A HA 0.021 4.341 4.320 -0.000 0.000 0.246 115 A C 0.249 177.826 177.584 -0.013 0.000 1.078 115 A CA -0.170 51.861 52.037 -0.009 0.000 0.770 115 A CB 0.203 19.197 19.000 -0.009 0.000 1.011 115 A HN 0.722 nan 8.150 nan 0.000 0.494 116 K N 2.957 123.349 120.400 -0.013 0.000 2.419 116 K HA 0.211 4.531 4.320 -0.000 0.000 0.282 116 K C -2.099 174.489 176.600 -0.020 0.000 1.056 116 K CA -1.048 55.231 56.287 -0.015 0.000 1.035 116 K CB -0.048 32.444 32.500 -0.013 0.000 0.921 116 K HN 0.459 nan 8.250 nan 0.000 0.472 117 P HA -0.098 nan 4.420 nan 0.000 0.263 117 P C -0.616 176.659 177.300 -0.043 0.000 1.175 117 P CA 0.023 63.101 63.100 -0.037 0.000 0.761 117 P CB 0.599 32.279 31.700 -0.034 0.000 0.794 118 S N 1.557 117.220 115.700 -0.061 0.000 2.580 118 S HA 0.261 4.731 4.470 -0.000 0.000 0.266 118 S C 0.405 174.966 174.600 -0.066 0.000 1.354 118 S CA -0.241 57.922 58.200 -0.061 0.000 1.008 118 S CB -0.057 63.100 63.200 -0.072 0.000 0.898 118 S HN 0.627 nan 8.310 nan 0.000 0.555 119 T N -1.998 112.535 114.554 -0.035 0.000 2.912 119 T HA 0.761 5.111 4.350 -0.000 0.000 0.280 119 T C 1.057 175.768 174.700 0.019 0.000 0.989 119 T CA -0.300 61.799 62.100 -0.001 0.000 0.995 119 T CB 1.410 70.285 68.868 0.012 0.000 1.077 119 T HN 1.019 nan 8.240 nan 0.000 0.531 120 R N 0.260 120.822 120.500 0.104 0.000 2.098 120 R HA 0.407 4.747 4.340 -0.000 0.000 0.203 120 R C 1.240 177.692 176.300 0.253 0.000 1.166 120 R CA 1.342 57.516 56.100 0.124 0.000 1.090 120 R CB -1.112 29.236 30.300 0.081 0.000 0.992 120 R HN 1.060 nan 8.270 nan 0.000 0.477 121 H N 0.000 119.070 119.070 -0.000 0.000 2.539 121 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 121 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 121 H CB 0.000 29.762 29.762 0.000 0.000 1.292 121 H HN 0.000 nan 8.280 nan 0.000 0.496