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 3ecy_1_A DATA FIRST_RESID 19 DATA SEQUENCE TCVLRFAKLT ENALEPVRGS AKAAGVDLRS AYDVVVPARG KAIVKTDLQV DATA SEQUENCE QVPEGSYGRV APRXXXXXXX FIDVGAGVVD EDYRGNLGVV LFNHSDVDFE DATA SEQUENCE VKHGDRIAQF ICERIFYPQL VMVDKL 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 19 T HA 0.000 nan 4.350 nan 0.000 0.228 19 T C 0.000 174.695 174.700 -0.008 0.000 1.109 19 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 19 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 20 C N 4.507 123.804 119.300 -0.005 0.000 2.365 20 C HA 0.613 5.091 4.460 0.030 0.000 0.412 20 C C 0.270 175.258 174.990 -0.003 0.000 1.023 20 C CA 0.088 59.103 59.018 -0.005 0.000 1.287 20 C CB -2.352 25.388 27.740 -0.000 0.000 1.675 20 C HN 0.704 nan 8.230 nan 0.000 0.520 21 V N 6.828 126.735 119.914 -0.011 0.000 2.531 21 V HA 0.377 4.515 4.120 0.030 0.000 0.301 21 V C -0.244 175.829 176.094 -0.035 0.000 1.034 21 V CA -0.680 61.611 62.300 -0.013 0.000 0.865 21 V CB 1.564 33.378 31.823 -0.015 0.000 0.995 21 V HN 0.539 nan 8.190 nan 0.000 0.424 22 L N 6.217 127.421 121.223 -0.032 0.000 2.265 22 L HA 0.591 4.949 4.340 0.030 0.000 0.288 22 L C 0.096 176.880 176.870 -0.144 0.000 1.058 22 L CA 0.322 55.101 54.840 -0.102 0.000 0.809 22 L CB 0.611 42.643 42.059 -0.045 0.000 1.179 22 L HN 0.616 nan 8.230 nan 0.000 0.429 23 R N 4.710 125.054 120.500 -0.260 0.000 2.562 23 R HA 0.602 4.960 4.340 0.030 0.000 0.298 23 R C -1.368 174.691 176.300 -0.402 0.000 0.961 23 R CA -0.474 55.507 56.100 -0.198 0.000 0.881 23 R CB 1.559 31.789 30.300 -0.117 0.000 1.159 23 R HN 0.446 nan 8.270 nan 0.000 0.450 24 F N 0.541 120.447 119.950 -0.074 0.000 2.579 24 F HA 0.717 5.261 4.527 0.029 0.000 0.324 24 F C -0.036 175.729 175.800 -0.059 0.000 1.058 24 F CA -0.821 57.127 58.000 -0.087 0.000 0.944 24 F CB 2.281 41.213 39.000 -0.112 0.000 1.245 24 F HN 0.488 nan 8.300 nan 0.000 0.477 25 A N 2.137 125.051 122.820 0.157 0.000 2.402 25 A HA 0.547 4.885 4.320 0.030 0.000 0.291 25 A C -1.108 176.513 177.584 0.061 0.000 1.051 25 A CA -0.969 51.112 52.037 0.073 0.000 0.716 25 A CB 0.961 19.977 19.000 0.027 0.000 1.223 25 A HN 0.713 nan 8.150 nan 0.000 0.425 26 K N 2.536 122.958 120.400 0.037 0.000 2.379 26 K HA 0.238 4.575 4.320 0.030 0.000 0.284 26 K C 0.327 176.938 176.600 0.018 0.000 1.044 26 K CA -0.106 56.192 56.287 0.018 0.000 0.974 26 K CB 0.847 33.349 32.500 0.003 0.000 0.962 26 K HN 0.675 nan 8.250 nan 0.000 0.474 27 L N 1.750 122.986 121.223 0.022 0.000 2.270 27 L HA -0.047 4.311 4.340 0.030 0.000 0.210 27 L C 1.269 178.158 176.870 0.030 0.000 1.104 27 L CA 0.713 55.568 54.840 0.025 0.000 0.804 27 L CB 0.002 42.082 42.059 0.034 0.000 0.937 27 L HN 0.788 nan 8.230 nan 0.000 0.450 28 T N -5.613 108.958 114.554 0.028 0.000 2.812 28 T HA 0.091 4.459 4.350 0.030 0.000 0.294 28 T C 0.609 175.310 174.700 0.002 0.000 1.159 28 T CA -0.035 62.082 62.100 0.028 0.000 1.008 28 T CB 1.631 70.538 68.868 0.065 0.000 1.289 28 T HN -0.015 nan 8.240 nan 0.000 0.514 29 E N -0.065 120.135 120.200 0.000 0.000 2.472 29 E HA -0.083 4.285 4.350 0.030 0.000 0.200 29 E C 1.196 177.778 176.600 -0.030 0.000 1.046 29 E CA 1.300 57.692 56.400 -0.013 0.000 0.871 29 E CB -1.390 28.304 29.700 -0.010 0.000 0.806 29 E HN 0.806 nan 8.360 nan 0.000 0.533 30 N N 1.030 119.692 118.700 -0.063 0.000 2.409 30 N HA 0.155 4.913 4.740 0.030 0.000 0.179 30 N C 0.903 176.362 175.510 -0.086 0.000 1.032 30 N CA 0.509 53.481 53.050 -0.130 0.000 0.898 30 N CB -0.059 38.186 38.487 -0.403 0.000 0.971 30 N HN 0.505 nan 8.380 nan 0.000 0.441 31 A N 0.960 123.726 122.820 -0.089 0.000 2.483 31 A HA 0.283 4.621 4.320 0.030 0.000 0.238 31 A C -0.255 177.280 177.584 -0.082 0.000 1.070 31 A CA 0.101 52.083 52.037 -0.093 0.000 0.770 31 A CB 0.252 19.215 19.000 -0.062 0.000 1.008 31 A HN 0.050 nan 8.150 nan 0.000 0.497 32 L N 1.150 122.294 121.223 -0.132 0.000 2.330 32 L HA 0.436 4.794 4.340 0.030 0.000 0.271 32 L C 0.640 177.408 176.870 -0.170 0.000 1.013 32 L CA -0.333 54.423 54.840 -0.140 0.000 0.816 32 L CB 1.058 43.005 42.059 -0.186 0.000 1.287 32 L HN 0.855 nan 8.230 nan 0.000 0.435 33 E N 2.158 122.267 120.200 -0.151 0.000 2.374 33 E HA 0.276 4.644 4.350 0.030 0.000 0.260 33 E C -2.224 174.227 176.600 -0.249 0.000 1.101 33 E CA -1.363 54.922 56.400 -0.191 0.000 0.907 33 E CB 0.491 30.119 29.700 -0.120 0.000 1.014 33 E HN 0.306 nan 8.360 nan 0.000 0.427 34 P HA 0.110 nan 4.420 nan 0.000 0.295 34 P C -1.235 175.960 177.300 -0.175 0.000 1.397 34 P CA -0.383 62.526 63.100 -0.318 0.000 0.903 34 P CB 0.735 32.085 31.700 -0.583 0.000 1.028 35 V N 1.166 121.018 119.914 -0.102 0.000 6.559 35 V HA -0.234 3.904 4.120 0.030 0.000 0.350 35 V C 0.509 176.580 176.094 -0.038 0.000 0.427 35 V CA 0.264 62.518 62.300 -0.076 0.000 0.706 35 V CB -2.576 29.187 31.823 -0.100 0.000 0.281 35 V HN 0.628 nan 8.190 nan 0.000 1.130 36 R N 1.015 121.507 120.500 -0.014 0.000 2.442 36 R HA 0.482 4.840 4.340 0.030 0.000 0.291 36 R C 1.500 177.802 176.300 0.003 0.000 1.069 36 R CA 0.720 56.825 56.100 0.008 0.000 1.022 36 R CB 1.169 31.481 30.300 0.020 0.000 0.976 36 R HN 0.633 nan 8.270 nan 0.000 0.443 37 G N 1.472 110.278 108.800 0.009 0.000 2.464 37 G HA2 -0.066 3.912 3.960 0.030 0.000 0.217 37 G HA3 -0.066 3.912 3.960 0.030 0.000 0.217 37 G C -0.142 174.763 174.900 0.007 0.000 1.138 37 G CA 0.831 45.935 45.100 0.006 0.000 0.793 37 G HN 0.673 nan 8.290 nan 0.000 0.539 38 S N -2.895 112.811 115.700 0.010 0.000 2.578 38 S HA 0.554 5.041 4.470 0.030 0.000 0.272 38 S C 0.784 175.391 174.600 0.012 0.000 1.145 38 S CA 0.511 58.717 58.200 0.010 0.000 0.835 38 S CB 0.952 64.158 63.200 0.011 0.000 1.104 38 S HN 0.777 nan 8.310 nan 0.000 0.458 39 A N 1.604 124.430 122.820 0.010 0.000 1.978 39 A HA 0.162 4.500 4.320 0.030 0.000 0.220 39 A C 2.142 179.732 177.584 0.011 0.000 1.170 39 A CA 2.316 54.359 52.037 0.010 0.000 0.636 39 A CB -1.409 17.596 19.000 0.008 0.000 0.810 39 A HN 1.663 nan 8.150 nan 0.000 0.448 40 K N -0.859 119.547 120.400 0.011 0.000 2.393 40 K HA 0.679 5.017 4.320 0.030 0.000 0.193 40 K C 0.915 177.523 176.600 0.014 0.000 1.026 40 K CA 0.835 57.129 56.287 0.011 0.000 1.064 40 K CB -1.073 31.433 32.500 0.009 0.000 0.833 40 K HN 0.973 nan 8.250 nan 0.000 0.521 41 A N 0.356 123.186 122.820 0.017 0.000 2.483 41 A HA 0.543 4.881 4.320 0.030 0.000 0.238 41 A C 1.734 179.333 177.584 0.025 0.000 1.070 41 A CA 0.285 52.335 52.037 0.021 0.000 0.770 41 A CB 0.184 19.198 19.000 0.024 0.000 1.008 41 A HN 0.941 nan 8.150 nan 0.000 0.497 42 A N 1.527 124.363 122.820 0.026 0.000 2.067 42 A HA 0.466 4.804 4.320 0.030 0.000 0.217 42 A C 1.183 178.793 177.584 0.044 0.000 1.156 42 A CA 1.576 53.629 52.037 0.026 0.000 0.683 42 A CB -0.426 18.584 19.000 0.016 0.000 0.808 42 A HN 1.847 nan 8.150 nan 0.000 0.455 43 G N -1.813 107.023 108.800 0.060 0.000 2.782 43 G HA2 0.510 4.487 3.960 0.030 0.000 0.304 43 G HA3 0.510 4.487 3.960 0.030 0.000 0.304 43 G C -0.866 174.099 174.900 0.108 0.000 1.315 43 G CA 0.170 45.333 45.100 0.103 0.000 0.791 43 G HN 0.873 nan 8.290 nan 0.000 0.519 44 V N -1.638 118.370 119.914 0.158 0.000 2.630 44 V HA 0.654 4.792 4.120 0.030 0.000 0.305 44 V C -0.974 175.163 176.094 0.071 0.000 1.046 44 V CA -1.144 61.209 62.300 0.089 0.000 0.934 44 V CB 1.803 33.664 31.823 0.064 0.000 1.003 44 V HN 0.502 nan 8.190 nan 0.000 0.451 45 D N 3.302 123.708 120.400 0.010 0.000 2.304 45 D HA 0.507 5.165 4.640 0.030 0.000 0.250 45 D C -0.176 176.093 176.300 -0.051 0.000 1.107 45 D CA 0.155 54.155 54.000 -0.000 0.000 0.885 45 D CB 1.850 42.642 40.800 -0.013 0.000 1.192 45 D HN 0.538 nan 8.370 nan 0.000 0.436 46 L N 2.278 123.487 121.223 -0.024 0.000 2.357 46 L HA 0.483 4.841 4.340 0.030 0.000 0.273 46 L C 0.777 177.606 176.870 -0.069 0.000 1.080 46 L CA -0.626 54.173 54.840 -0.068 0.000 0.803 46 L CB 1.011 43.071 42.059 0.000 0.000 1.174 46 L HN 0.077 nan 8.230 nan 0.000 0.443 47 R N 0.904 121.339 120.500 -0.109 0.000 2.750 47 R HA 0.364 4.722 4.340 0.030 0.000 0.281 47 R C -0.751 175.475 176.300 -0.124 0.000 0.972 47 R CA -0.771 55.258 56.100 -0.120 0.000 0.912 47 R CB 2.132 32.331 30.300 -0.169 0.000 1.187 47 R HN 0.555 nan 8.270 nan 0.000 0.464 48 S N 1.024 116.660 115.700 -0.107 0.000 2.516 48 S HA 0.111 4.599 4.470 0.030 0.000 0.282 48 S C 1.195 175.698 174.600 -0.161 0.000 1.286 48 S CA -0.004 58.150 58.200 -0.076 0.000 1.066 48 S CB 0.937 64.126 63.200 -0.018 0.000 0.884 48 S HN 0.720 nan 8.310 nan 0.000 0.491 49 A N 5.105 127.830 122.820 -0.159 0.000 2.014 49 A HA 0.198 4.536 4.320 0.030 0.000 0.218 49 A C 0.078 177.400 177.584 -0.436 0.000 1.163 49 A CA 0.952 52.786 52.037 -0.338 0.000 0.652 49 A CB -0.204 18.487 19.000 -0.516 0.000 0.808 49 A HN 0.824 nan 8.150 nan 0.000 0.449 50 Y N -1.357 119.007 120.300 0.107 0.000 2.633 50 Y HA 0.443 5.010 4.550 0.028 0.000 0.339 50 Y C -0.164 175.785 175.900 0.081 0.000 1.045 50 Y CA -1.809 56.351 58.100 0.099 0.000 1.098 50 Y CB 0.766 39.255 38.460 0.048 0.000 1.296 50 Y HN 0.070 nan 8.280 nan 0.000 0.494 51 D N 1.279 121.824 120.400 0.242 0.000 2.312 51 D HA 0.364 5.022 4.640 0.030 0.000 0.252 51 D C -1.396 174.970 176.300 0.111 0.000 1.150 51 D CA 0.252 54.333 54.000 0.134 0.000 0.870 51 D CB 1.008 41.861 40.800 0.088 0.000 1.153 51 D HN 0.291 nan 8.370 nan 0.000 0.457 52 V N 4.274 124.238 119.914 0.082 0.000 2.577 52 V HA 0.219 4.357 4.120 0.030 0.000 0.303 52 V C 0.129 176.248 176.094 0.042 0.000 1.042 52 V CA -0.963 61.372 62.300 0.058 0.000 0.872 52 V CB 2.038 33.899 31.823 0.064 0.000 0.998 52 V HN 0.354 nan 8.190 nan 0.000 0.423 53 V N 5.334 125.262 119.914 0.024 0.000 2.407 53 V HA 0.344 4.481 4.120 0.030 0.000 0.278 53 V C 0.018 176.130 176.094 0.030 0.000 1.037 53 V CA -0.476 61.838 62.300 0.024 0.000 0.900 53 V CB 1.771 33.598 31.823 0.007 0.000 0.983 53 V HN 0.637 nan 8.190 nan 0.000 0.459 54 V N 8.311 128.262 119.914 0.061 0.000 2.348 54 V HA 0.284 4.422 4.120 0.030 0.000 0.270 54 V C -2.177 173.938 176.094 0.035 0.000 1.037 54 V CA -1.851 60.465 62.300 0.026 0.000 0.872 54 V CB 1.067 32.893 31.823 0.005 0.000 1.002 54 V HN 0.737 nan 8.190 nan 0.000 0.464 55 P HA 0.182 nan 4.420 nan 0.000 0.270 55 P C -0.069 177.254 177.300 0.039 0.000 1.223 55 P CA -0.115 63.003 63.100 0.029 0.000 0.785 55 P CB 0.542 32.254 31.700 0.019 0.000 0.923 56 A N 3.076 125.929 122.820 0.055 0.000 2.567 56 A HA -0.003 4.334 4.320 0.030 0.000 0.240 56 A C 0.751 178.374 177.584 0.064 0.000 1.053 56 A CA 0.298 52.375 52.037 0.067 0.000 0.755 56 A CB -1.039 18.004 19.000 0.071 0.000 0.978 56 A HN 0.673 nan 8.150 nan 0.000 0.507 57 R N -0.008 120.539 120.500 0.079 0.000 3.875 57 R HA -0.204 4.154 4.340 0.030 0.000 0.321 57 R C 0.650 177.009 176.300 0.097 0.000 1.196 57 R CA 1.244 57.408 56.100 0.106 0.000 0.868 57 R CB -1.985 28.375 30.300 0.100 0.000 1.333 57 R HN 1.377 nan 8.270 nan 0.000 0.522 58 G N -0.162 108.673 108.800 0.058 0.000 3.140 58 G HA2 0.721 4.699 3.960 0.030 0.000 0.271 58 G HA3 0.721 4.699 3.960 0.030 0.000 0.271 58 G C -1.040 173.858 174.900 -0.005 0.000 1.370 58 G CA -0.328 44.797 45.100 0.040 0.000 1.014 58 G HN 0.105 nan 8.290 nan 0.000 0.541 59 K N -2.291 118.075 120.400 -0.056 0.000 2.533 59 K HA 0.823 5.161 4.320 0.030 0.000 0.272 59 K C -1.359 175.127 176.600 -0.190 0.000 0.985 59 K CA -0.865 55.298 56.287 -0.206 0.000 0.876 59 K CB 2.233 34.538 32.500 -0.324 0.000 1.452 59 K HN 1.211 nan 8.250 nan 0.000 0.439 60 A N 0.763 123.427 122.820 -0.259 0.000 2.574 60 A HA 0.591 4.929 4.320 0.030 0.000 0.297 60 A C -0.907 176.572 177.584 -0.176 0.000 1.062 60 A CA -0.656 51.285 52.037 -0.160 0.000 0.686 60 A CB 1.270 20.213 19.000 -0.095 0.000 1.285 60 A HN 1.053 nan 8.150 nan 0.000 0.403 61 I N -0.313 120.192 120.570 -0.108 0.000 2.353 61 I HA 0.793 4.981 4.170 0.030 0.000 0.293 61 I C -0.483 175.616 176.117 -0.031 0.000 0.992 61 I CA -0.767 60.487 61.300 -0.078 0.000 1.268 61 I CB 0.281 38.257 38.000 -0.040 0.000 1.387 61 I HN 0.551 nan 8.210 nan 0.000 0.478 62 V N 5.917 125.822 119.914 -0.015 0.000 2.334 62 V HA 0.466 4.604 4.120 0.030 0.000 0.281 62 V C 0.332 176.462 176.094 0.061 0.000 1.016 62 V CA -0.698 61.621 62.300 0.030 0.000 0.832 62 V CB 0.965 32.794 31.823 0.011 0.000 0.999 62 V HN 0.839 nan 8.190 nan 0.000 0.439 63 K N 2.373 122.840 120.400 0.113 0.000 2.144 63 K HA 0.392 4.730 4.320 0.030 0.000 0.270 63 K C 1.226 177.885 176.600 0.097 0.000 1.005 63 K CA -0.096 56.268 56.287 0.128 0.000 0.932 63 K CB 1.769 34.377 32.500 0.180 0.000 1.021 63 K HN 0.787 nan 8.250 nan 0.000 0.462 64 T N -2.737 111.857 114.554 0.066 0.000 3.044 64 T HA 0.003 4.371 4.350 0.030 0.000 0.250 64 T C -0.043 174.654 174.700 -0.005 0.000 1.081 64 T CA 0.039 62.141 62.100 0.003 0.000 1.040 64 T CB -0.033 68.833 68.868 -0.002 0.000 0.962 64 T HN 0.526 nan 8.240 nan 0.000 0.506 65 D N 0.703 121.137 120.400 0.056 0.000 2.911 65 D HA -0.108 4.550 4.640 0.030 0.000 0.227 65 D C -0.696 175.625 176.300 0.035 0.000 1.164 65 D CA 0.568 54.600 54.000 0.054 0.000 0.782 65 D CB -1.763 39.052 40.800 0.026 0.000 1.094 65 D HN 0.524 nan 8.370 nan 0.000 0.425 66 L N 0.093 121.349 121.223 0.054 0.000 2.329 66 L HA 0.398 4.756 4.340 0.030 0.000 0.279 66 L C 0.855 177.797 176.870 0.120 0.000 1.014 66 L CA -0.780 54.114 54.840 0.091 0.000 0.814 66 L CB 1.644 43.767 42.059 0.108 0.000 1.257 66 L HN -0.157 nan 8.230 nan 0.000 0.424 67 Q N 1.516 121.369 119.800 0.089 0.000 2.227 67 Q HA 0.602 4.959 4.340 0.030 0.000 0.245 67 Q C -1.009 175.021 176.000 0.051 0.000 0.926 67 Q CA -0.497 55.332 55.803 0.042 0.000 0.895 67 Q CB 3.001 31.718 28.738 -0.035 0.000 1.230 67 Q HN 0.410 nan 8.270 nan 0.000 0.450 68 V N 1.443 121.344 119.914 -0.021 0.000 2.789 68 V HA 0.301 4.439 4.120 0.030 0.000 0.311 68 V C -1.595 174.397 176.094 -0.170 0.000 1.073 68 V CA -0.483 61.640 62.300 -0.295 0.000 0.921 68 V CB 2.098 33.616 31.823 -0.507 0.000 1.009 68 V HN 0.822 nan 8.190 nan 0.000 0.426 69 Q N 4.826 124.474 119.800 -0.254 0.000 2.381 69 Q HA 0.550 4.908 4.340 0.030 0.000 0.263 69 Q C -0.670 175.231 176.000 -0.164 0.000 1.030 69 Q CA -0.622 55.098 55.803 -0.139 0.000 0.772 69 Q CB 1.798 30.471 28.738 -0.108 0.000 1.232 69 Q HN 0.945 nan 8.270 nan 0.000 0.476 70 V N 2.035 121.903 119.914 -0.077 0.000 3.051 70 V HA 0.490 4.627 4.120 0.030 0.000 0.306 70 V C -2.341 173.718 176.094 -0.059 0.000 1.083 70 V CA -1.607 60.668 62.300 -0.042 0.000 1.104 70 V CB -0.005 31.843 31.823 0.043 0.000 1.027 70 V HN 0.666 nan 8.190 nan 0.000 0.483 71 P HA 0.121 nan 4.420 nan 0.000 0.267 71 P C -0.116 177.142 177.300 -0.069 0.000 1.200 71 P CA 0.065 63.135 63.100 -0.050 0.000 0.772 71 P CB 0.231 31.913 31.700 -0.031 0.000 0.855 72 E N 1.200 121.366 120.200 -0.057 0.000 2.529 72 E HA 0.254 4.621 4.350 0.030 0.000 0.259 72 E C 1.500 178.053 176.600 -0.080 0.000 0.966 72 E CA 1.193 57.555 56.400 -0.062 0.000 0.937 72 E CB -0.910 28.768 29.700 -0.036 0.000 0.923 72 E HN 0.869 nan 8.360 nan 0.000 0.468 73 G N 2.627 111.354 108.800 -0.121 0.000 2.143 73 G HA2 -0.292 3.686 3.960 0.030 0.000 0.248 73 G HA3 -0.292 3.686 3.960 0.030 0.000 0.248 73 G C 0.266 175.019 174.900 -0.246 0.000 0.991 73 G CA 0.763 45.783 45.100 -0.134 0.000 0.689 73 G HN 1.389 nan 8.290 nan 0.000 0.522 74 S N -1.212 114.272 115.700 -0.359 0.000 2.709 74 S HA 0.900 5.387 4.470 0.030 0.000 0.302 74 S C -0.728 173.427 174.600 -0.741 0.000 1.127 74 S CA -1.027 56.928 58.200 -0.409 0.000 0.905 74 S CB 2.103 65.228 63.200 -0.126 0.000 1.151 74 S HN 0.626 nan 8.310 nan 0.000 0.510 75 Y N -0.942 119.359 120.300 0.003 0.000 2.536 75 Y HA 0.729 5.294 4.550 0.025 0.000 0.347 75 Y C 0.605 176.457 175.900 -0.080 0.000 1.000 75 Y CA -0.751 57.333 58.100 -0.026 0.000 1.051 75 Y CB 2.263 40.696 38.460 -0.045 0.000 1.259 75 Y HN 1.053 nan 8.280 nan 0.000 0.468 76 G N 1.555 110.345 108.800 -0.016 0.000 2.544 76 G HA2 0.593 4.571 3.960 0.030 0.000 0.313 76 G HA3 0.593 4.571 3.960 0.030 0.000 0.313 76 G C -1.589 172.982 174.900 -0.548 0.000 1.316 76 G CA -0.957 43.872 45.100 -0.452 0.000 0.944 76 G HN 0.596 nan 8.290 nan 0.000 0.489 77 R N 2.311 122.459 120.500 -0.586 0.000 2.393 77 R HA 0.535 4.893 4.340 0.030 0.000 0.310 77 R C -1.049 175.031 176.300 -0.366 0.000 0.968 77 R CA -0.529 55.362 56.100 -0.347 0.000 0.867 77 R CB 1.669 31.851 30.300 -0.196 0.000 1.124 77 R HN 0.262 nan 8.270 nan 0.000 0.450 78 V N 4.490 124.290 119.914 -0.189 0.000 2.353 78 V HA 0.467 4.604 4.120 0.030 0.000 0.264 78 V C -0.017 176.059 176.094 -0.030 0.000 1.049 78 V CA -0.381 61.890 62.300 -0.047 0.000 0.896 78 V CB 0.758 32.606 31.823 0.041 0.000 1.025 78 V HN 0.892 nan 8.190 nan 0.000 0.475 79 A N 7.662 130.472 122.820 -0.018 0.000 2.330 79 A HA 0.887 5.225 4.320 0.030 0.000 0.327 79 A C -2.655 174.936 177.584 0.011 0.000 1.155 79 A CA -2.106 49.925 52.037 -0.011 0.000 0.803 79 A CB 1.078 20.065 19.000 -0.022 0.000 1.208 79 A HN 0.592 nan 8.150 nan 0.000 0.477 80 P HA -0.092 nan 4.420 nan 0.000 0.263 80 P C -0.098 177.211 177.300 0.014 0.000 1.145 80 P CA 0.894 64.000 63.100 0.010 0.000 0.755 80 P CB 0.246 31.952 31.700 0.010 0.000 0.746 90 I N 2.471 122.883 120.570 -0.263 0.000 2.330 90 I HA 0.338 4.526 4.170 0.030 0.000 0.286 90 I C -0.075 175.929 176.117 -0.188 0.000 1.025 90 I CA -0.404 60.630 61.300 -0.443 0.000 1.197 90 I CB -0.237 37.213 38.000 -0.916 0.000 1.358 90 I HN 0.531 nan 8.210 nan 0.000 0.467 91 D N 5.461 125.820 120.400 -0.068 0.000 2.348 91 D HA 0.400 5.058 4.640 0.030 0.000 0.253 91 D C 0.194 176.578 176.300 0.140 0.000 1.161 91 D CA -0.262 53.783 54.000 0.075 0.000 0.876 91 D CB 1.992 42.886 40.800 0.157 0.000 1.160 91 D HN 0.483 nan 8.370 nan 0.000 0.459 92 V N 2.001 121.965 119.914 0.083 0.000 2.383 92 V HA 0.781 4.919 4.120 0.030 0.000 0.275 92 V C 0.659 176.841 176.094 0.147 0.000 1.036 92 V CA -0.044 62.306 62.300 0.084 0.000 0.889 92 V CB 0.960 32.787 31.823 0.007 0.000 0.985 92 V HN 0.776 nan 8.190 nan 0.000 0.459 93 G N 5.013 113.957 108.800 0.239 0.000 2.319 93 G HA2 0.749 4.726 3.960 0.030 0.000 0.308 93 G HA3 0.749 4.726 3.960 0.030 0.000 0.308 93 G C 0.105 175.066 174.900 0.101 0.000 1.117 93 G CA -0.055 45.163 45.100 0.197 0.000 0.903 93 G HN 2.394 nan 8.290 nan 0.000 0.436 94 A N 0.969 123.822 122.820 0.056 0.000 2.434 94 A HA 0.505 4.842 4.320 0.030 0.000 0.680 94 A C 0.167 177.759 177.584 0.013 0.000 0.170 94 A CA 0.073 52.130 52.037 0.033 0.000 0.090 94 A CB -0.886 18.139 19.000 0.042 0.000 3.936 94 A HN 2.531 nan 8.150 nan 0.000 0.544 95 G N -0.274 108.516 108.800 -0.016 0.000 2.673 95 G HA2 0.790 4.767 3.960 0.030 0.000 0.292 95 G HA3 0.790 4.767 3.960 0.030 0.000 0.292 95 G C -1.212 173.641 174.900 -0.078 0.000 1.450 95 G CA 0.124 45.199 45.100 -0.041 0.000 0.837 95 G HN 1.661 nan 8.290 nan 0.000 0.505 96 V N 0.172 120.032 119.914 -0.090 0.000 2.823 96 V HA 0.834 4.972 4.120 0.030 0.000 0.312 96 V C 0.033 176.068 176.094 -0.098 0.000 1.072 96 V CA -0.675 61.569 62.300 -0.093 0.000 0.937 96 V CB 1.841 33.621 31.823 -0.073 0.000 1.013 96 V HN 1.338 nan 8.190 nan 0.000 0.430 97 V N 0.281 120.154 119.914 -0.069 0.000 3.040 97 V HA 0.942 5.080 4.120 0.030 0.000 0.312 97 V C -1.027 175.123 176.094 0.093 0.000 1.115 97 V CA -0.627 61.618 62.300 -0.092 0.000 0.998 97 V CB 2.111 33.758 31.823 -0.293 0.000 1.042 97 V HN 0.923 nan 8.190 nan 0.000 0.433 98 D N 0.840 121.314 120.400 0.123 0.000 2.650 98 D HA 0.314 4.971 4.640 0.030 0.000 0.255 98 D C 0.831 177.174 176.300 0.071 0.000 1.135 98 D CA 0.021 54.073 54.000 0.086 0.000 1.099 98 D CB 0.954 41.834 40.800 0.134 0.000 1.273 98 D HN 0.766 nan 8.370 nan 0.000 0.628 99 E N -0.763 119.430 120.200 -0.012 0.000 2.338 99 E HA -0.149 4.219 4.350 0.030 0.000 0.197 99 E C 0.077 176.700 176.600 0.037 0.000 1.007 99 E CA 0.741 57.139 56.400 -0.003 0.000 0.849 99 E CB -0.303 29.364 29.700 -0.055 0.000 0.774 99 E HN 0.297 nan 8.360 nan 0.000 0.506 100 D N 0.337 120.777 120.400 0.067 0.000 2.363 100 D HA -0.064 4.594 4.640 0.030 0.000 0.226 100 D C -0.275 176.095 176.300 0.116 0.000 1.020 100 D CA 0.354 54.398 54.000 0.073 0.000 0.892 100 D CB -0.263 40.581 40.800 0.074 0.000 0.900 100 D HN 0.272 nan 8.370 nan 0.000 0.531 101 Y N 1.694 122.007 120.300 0.021 0.000 2.359 101 Y HA 0.189 4.748 4.550 0.016 0.000 0.334 101 Y C 0.775 176.688 175.900 0.021 0.000 1.058 101 Y CA -0.129 57.991 58.100 0.034 0.000 1.244 101 Y CB 0.590 39.087 38.460 0.061 0.000 1.187 101 Y HN -0.342 nan 8.280 nan 0.000 0.510 102 R N 4.282 124.429 120.500 -0.589 0.000 2.572 102 R HA 0.252 4.610 4.340 0.030 0.000 0.370 102 R C 0.502 176.434 176.300 -0.613 0.000 1.005 102 R CA 0.220 56.026 56.100 -0.491 0.000 1.146 102 R CB 0.431 30.602 30.300 -0.216 0.000 1.390 102 R HN 0.895 nan 8.270 nan 0.000 0.553 103 G N 0.850 108.953 108.800 -1.162 0.000 2.611 103 G HA2 -0.050 3.927 3.960 0.030 0.000 0.273 103 G HA3 -0.050 3.927 3.960 0.030 0.000 0.273 103 G C -0.140 174.590 174.900 -0.283 0.000 1.305 103 G CA -0.329 44.408 45.100 -0.603 0.000 1.010 103 G HN 0.088 nan 8.290 nan 0.000 0.509 104 N N -0.029 118.675 118.700 0.008 0.000 2.420 104 N HA 0.136 4.894 4.740 0.030 0.000 0.249 104 N C 0.156 175.798 175.510 0.219 0.000 1.033 104 N CA -0.291 52.819 53.050 0.100 0.000 0.944 104 N CB 0.389 38.927 38.487 0.084 0.000 1.113 104 N HN 0.289 nan 8.380 nan 0.000 0.502 105 L N 2.394 123.776 121.223 0.265 0.000 2.490 105 L HA 0.303 4.661 4.340 0.030 0.000 0.274 105 L C 1.294 178.273 176.870 0.180 0.000 1.201 105 L CA 0.143 55.155 54.840 0.287 0.000 0.869 105 L CB 0.457 42.676 42.059 0.267 0.000 1.123 105 L HN 0.626 nan 8.230 nan 0.000 0.484 106 G N 2.167 111.059 108.800 0.153 0.000 2.663 106 G HA2 0.638 4.616 3.960 0.030 0.000 0.299 106 G HA3 0.638 4.616 3.960 0.030 0.000 0.299 106 G C -1.361 173.581 174.900 0.070 0.000 1.372 106 G CA -0.313 44.846 45.100 0.097 0.000 0.781 106 G HN 0.539 nan 8.290 nan 0.000 0.491 107 V N -2.419 117.515 119.914 0.033 0.000 3.001 107 V HA 0.868 5.006 4.120 0.030 0.000 0.314 107 V C -0.354 175.710 176.094 -0.050 0.000 1.099 107 V CA -1.128 61.175 62.300 0.006 0.000 0.989 107 V CB 1.559 33.381 31.823 -0.002 0.000 1.040 107 V HN 0.693 nan 8.190 nan 0.000 0.434 108 V N 3.678 123.538 119.914 -0.090 0.000 2.407 108 V HA 0.486 4.624 4.120 0.030 0.000 0.278 108 V C -0.029 175.832 176.094 -0.389 0.000 1.037 108 V CA -0.338 61.795 62.300 -0.277 0.000 0.900 108 V CB 1.086 32.701 31.823 -0.347 0.000 0.983 108 V HN 0.737 nan 8.190 nan 0.000 0.459 109 L N 5.037 125.985 121.223 -0.459 0.000 2.325 109 L HA 0.637 4.995 4.340 0.030 0.000 0.278 109 L C -1.057 175.468 176.870 -0.574 0.000 1.023 109 L CA -0.313 54.296 54.840 -0.385 0.000 0.811 109 L CB 1.605 43.507 42.059 -0.263 0.000 1.249 109 L HN 0.461 nan 8.230 nan 0.000 0.431 110 F N 1.259 121.073 119.950 -0.227 0.000 2.477 110 F HA 0.330 4.873 4.527 0.026 0.000 0.335 110 F C 0.280 175.776 175.800 -0.505 0.000 1.130 110 F CA -0.736 57.081 58.000 -0.305 0.000 0.948 110 F CB 1.386 40.218 39.000 -0.281 0.000 1.154 110 F HN 0.367 nan 8.300 nan 0.000 0.439 111 N N 2.318 120.867 118.700 -0.250 0.000 2.527 111 N HA 0.155 4.913 4.740 0.030 0.000 0.236 111 N C -0.002 175.406 175.510 -0.171 0.000 0.999 111 N CA -0.251 52.662 53.050 -0.228 0.000 0.935 111 N CB 0.171 38.604 38.487 -0.090 0.000 1.132 111 N HN 0.617 nan 8.380 nan 0.000 0.511 112 H N -0.287 118.833 119.070 0.083 0.000 2.533 112 H HA 0.122 4.696 4.556 0.029 0.000 0.271 112 H C 0.832 176.219 175.328 0.099 0.000 1.000 112 H CA -0.197 55.903 56.048 0.087 0.000 1.149 112 H CB 0.464 30.268 29.762 0.070 0.000 1.375 112 H HN 0.505 nan 8.280 nan 0.000 0.582 113 S N -0.393 115.417 115.700 0.184 0.000 2.713 113 S HA 0.072 4.560 4.470 0.030 0.000 0.277 113 S C 0.650 175.334 174.600 0.139 0.000 1.168 113 S CA -0.825 57.484 58.200 0.182 0.000 0.994 113 S CB 1.346 64.696 63.200 0.250 0.000 1.054 113 S HN 0.114 nan 8.310 nan 0.000 0.555 114 D N 0.005 120.478 120.400 0.121 0.000 2.328 114 D HA 0.259 4.917 4.640 0.030 0.000 0.221 114 D C -0.298 176.058 176.300 0.093 0.000 1.072 114 D CA 0.279 54.335 54.000 0.094 0.000 0.850 114 D CB 0.215 41.059 40.800 0.073 0.000 0.922 114 D HN 0.254 nan 8.370 nan 0.000 0.516 115 V N 1.230 121.217 119.914 0.121 0.000 2.604 115 V HA 0.163 4.301 4.120 0.030 0.000 0.305 115 V C -0.002 176.172 176.094 0.133 0.000 1.043 115 V CA -1.096 61.274 62.300 0.116 0.000 0.888 115 V CB 2.489 34.388 31.823 0.127 0.000 0.995 115 V HN -0.150 nan 8.190 nan 0.000 0.429 116 D N 2.199 122.656 120.400 0.095 0.000 2.400 116 D HA 0.225 4.883 4.640 0.030 0.000 0.238 116 D C -0.652 175.726 176.300 0.130 0.000 1.157 116 D CA 0.473 54.529 54.000 0.093 0.000 0.889 116 D CB 0.693 41.521 40.800 0.047 0.000 1.199 116 D HN 0.401 nan 8.370 nan 0.000 0.436 117 F N 0.817 120.753 119.950 -0.024 0.000 2.467 117 F HA 0.200 4.745 4.527 0.029 0.000 0.336 117 F C -0.062 175.712 175.800 -0.044 0.000 1.123 117 F CA -0.794 57.179 58.000 -0.045 0.000 0.964 117 F CB 1.339 40.251 39.000 -0.146 0.000 1.136 117 F HN 0.126 nan 8.300 nan 0.000 0.447 118 E N 5.883 125.760 120.200 -0.538 0.000 2.115 118 E HA 0.402 4.770 4.350 0.030 0.000 0.282 118 E C -1.518 174.904 176.600 -0.297 0.000 0.987 118 E CA -0.559 55.671 56.400 -0.283 0.000 0.797 118 E CB 1.405 30.977 29.700 -0.214 0.000 1.086 118 E HN 0.508 nan 8.360 nan 0.000 0.397 119 V N 5.578 125.493 119.914 0.001 0.000 2.407 119 V HA 0.241 4.379 4.120 0.030 0.000 0.278 119 V C 0.184 176.297 176.094 0.032 0.000 1.037 119 V CA -0.520 61.832 62.300 0.087 0.000 0.900 119 V CB 1.277 33.191 31.823 0.151 0.000 0.983 119 V HN 0.609 nan 8.190 nan 0.000 0.459 120 K N 2.159 122.570 120.400 0.018 0.000 2.095 120 K HA 0.406 4.744 4.320 0.030 0.000 0.252 120 K C -0.148 176.483 176.600 0.053 0.000 0.977 120 K CA -0.940 55.367 56.287 0.034 0.000 0.900 120 K CB 1.107 33.616 32.500 0.014 0.000 1.060 120 K HN 0.828 nan 8.250 nan 0.000 0.449 121 H N -0.081 118.985 119.070 -0.008 0.000 3.125 121 H HA 0.041 4.615 4.556 0.029 0.000 0.310 121 H C 1.013 176.318 175.328 -0.039 0.000 0.980 121 H CA 1.966 57.992 56.048 -0.037 0.000 1.422 121 H CB 0.027 29.760 29.762 -0.048 0.000 1.432 121 H HN 0.816 nan 8.280 nan 0.000 0.577 122 G N 3.662 112.134 108.800 -0.546 0.000 2.194 122 G HA2 -0.264 3.714 3.960 0.030 0.000 0.236 122 G HA3 -0.264 3.714 3.960 0.030 0.000 0.236 122 G C -0.136 174.653 174.900 -0.186 0.000 0.987 122 G CA 0.026 44.866 45.100 -0.433 0.000 0.635 122 G HN 0.720 nan 8.290 nan 0.000 0.520 123 D N 1.294 121.630 120.400 -0.106 0.000 2.424 123 D HA 0.357 5.015 4.640 0.030 0.000 0.244 123 D C 1.165 177.440 176.300 -0.041 0.000 1.134 123 D CA -0.032 53.945 54.000 -0.038 0.000 0.881 123 D CB 0.431 41.242 40.800 0.018 0.000 1.191 123 D HN 0.387 nan 8.370 nan 0.000 0.445 124 R N 2.339 122.825 120.500 -0.024 0.000 2.484 124 R HA 0.131 4.489 4.340 0.030 0.000 0.293 124 R C 1.156 177.455 176.300 -0.002 0.000 1.023 124 R CA 0.151 56.240 56.100 -0.019 0.000 1.037 124 R CB 0.494 30.789 30.300 -0.007 0.000 0.951 124 R HN 0.565 nan 8.270 nan 0.000 0.418 125 I N -1.758 118.808 120.570 -0.006 0.000 4.323 125 I HA 0.446 4.634 4.170 0.030 0.000 0.328 125 I C 0.284 176.404 176.117 0.006 0.000 1.310 125 I CA -0.193 61.106 61.300 -0.002 0.000 1.186 125 I CB 0.768 38.766 38.000 -0.004 0.000 1.130 125 I HN 0.478 nan 8.210 nan 0.000 0.411 126 A N 1.589 124.421 122.820 0.020 0.000 2.567 126 A HA 0.606 4.944 4.320 0.030 0.000 0.291 126 A C -1.616 176.002 177.584 0.057 0.000 1.048 126 A CA -0.736 51.324 52.037 0.039 0.000 0.661 126 A CB 0.990 20.025 19.000 0.058 0.000 1.288 126 A HN 0.348 nan 8.150 nan 0.000 0.424 127 Q N -0.087 119.750 119.800 0.063 0.000 2.266 127 Q HA 0.760 5.118 4.340 0.030 0.000 0.261 127 Q C -1.334 174.752 176.000 0.143 0.000 0.985 127 Q CA -0.556 55.305 55.803 0.097 0.000 0.873 127 Q CB 2.178 30.957 28.738 0.070 0.000 1.306 127 Q HN 0.653 nan 8.270 nan 0.000 0.447 128 F N 2.645 122.632 119.950 0.061 0.000 2.361 128 F HA 0.507 5.049 4.527 0.026 0.000 0.364 128 F C -1.215 174.642 175.800 0.096 0.000 1.117 128 F CA -0.883 57.179 58.000 0.103 0.000 1.071 128 F CB 0.667 39.787 39.000 0.200 0.000 1.188 128 F HN 0.487 nan 8.300 nan 0.000 0.464 129 I N 5.943 126.364 120.570 -0.248 0.000 2.378 129 I HA 0.266 4.453 4.170 0.030 0.000 0.291 129 I C -0.607 175.405 176.117 -0.175 0.000 0.992 129 I CA -0.701 60.538 61.300 -0.103 0.000 1.154 129 I CB 1.298 39.253 38.000 -0.076 0.000 1.315 129 I HN 0.490 nan 8.210 nan 0.000 0.448 130 C N 5.340 124.636 119.300 -0.006 0.000 2.527 130 C HA 0.404 4.882 4.460 0.030 0.000 0.396 130 C C 0.359 175.359 174.990 0.017 0.000 1.289 130 C CA -0.291 58.739 59.018 0.020 0.000 2.047 130 C CB -0.415 27.379 27.740 0.091 0.000 2.568 130 C HN 0.703 nan 8.230 nan 0.000 0.573 131 E N 1.415 121.640 120.200 0.041 0.000 2.383 131 E HA 0.548 4.915 4.350 0.030 0.000 0.275 131 E C -0.934 175.753 176.600 0.145 0.000 0.918 131 E CA -0.781 55.665 56.400 0.076 0.000 0.764 131 E CB 2.176 31.917 29.700 0.068 0.000 1.252 131 E HN 0.589 nan 8.360 nan 0.000 0.449 132 R N 1.274 121.860 120.500 0.144 0.000 2.795 132 R HA 0.533 4.891 4.340 0.030 0.000 0.275 132 R C -0.529 175.896 176.300 0.208 0.000 0.981 132 R CA -0.847 55.367 56.100 0.189 0.000 0.917 132 R CB 1.854 32.223 30.300 0.116 0.000 1.202 132 R HN 0.433 nan 8.270 nan 0.000 0.469 133 I N 3.454 124.146 120.570 0.204 0.000 2.474 133 I HA 0.273 4.461 4.170 0.030 0.000 0.287 133 I C -0.119 175.989 176.117 -0.014 0.000 1.048 133 I CA -0.088 61.225 61.300 0.021 0.000 1.383 133 I CB 0.457 38.433 38.000 -0.040 0.000 1.412 133 I HN 0.483 nan 8.210 nan 0.000 0.531 134 F N 4.389 124.100 119.950 -0.398 0.000 2.664 134 F HA 0.616 5.161 4.527 0.029 0.000 0.329 134 F C -1.643 173.719 175.800 -0.729 0.000 1.090 134 F CA -1.123 56.624 58.000 -0.423 0.000 0.978 134 F CB 1.204 40.128 39.000 -0.127 0.000 1.378 134 F HN 0.151 nan 8.300 nan 0.000 0.495 135 Y N 1.910 122.222 120.300 0.020 0.000 2.805 135 Y HA 0.442 5.009 4.550 0.028 0.000 0.339 135 Y C -2.273 173.634 175.900 0.012 0.000 1.012 135 Y CA -2.054 56.005 58.100 -0.067 0.000 1.262 135 Y CB -0.211 38.248 38.460 -0.002 0.000 1.100 135 Y HN 0.425 nan 8.280 nan 0.000 0.559 136 P HA 0.094 nan 4.420 nan 0.000 0.276 136 P C -0.615 176.731 177.300 0.076 0.000 1.261 136 P CA -0.719 62.445 63.100 0.108 0.000 0.800 136 P CB 1.127 32.873 31.700 0.076 0.000 1.066 137 Q N 0.138 119.987 119.800 0.082 0.000 2.361 137 Q HA 0.188 4.546 4.340 0.030 0.000 0.276 137 Q C -1.088 174.932 176.000 0.033 0.000 1.022 137 Q CA -0.360 55.476 55.803 0.055 0.000 0.898 137 Q CB 0.318 29.088 28.738 0.052 0.000 1.246 137 Q HN 0.345 nan 8.270 nan 0.000 0.410 138 L N 5.863 127.099 121.223 0.023 0.000 2.313 138 L HA 0.577 4.935 4.340 0.030 0.000 0.283 138 L C -1.213 175.662 176.870 0.009 0.000 1.013 138 L CA -0.515 54.331 54.840 0.009 0.000 0.816 138 L CB 1.609 43.671 42.059 0.005 0.000 1.236 138 L HN 0.506 nan 8.230 nan 0.000 0.419 139 V N 2.571 122.489 119.914 0.007 0.000 3.078 139 V HA 0.666 4.804 4.120 0.030 0.000 0.311 139 V C -0.479 175.617 176.094 0.002 0.000 1.138 139 V CA -0.985 61.319 62.300 0.006 0.000 1.007 139 V CB 2.204 34.032 31.823 0.009 0.000 1.045 139 V HN 0.699 nan 8.190 nan 0.000 0.432 140 M N 3.328 122.929 119.600 0.002 0.000 2.277 140 M HA 0.739 5.237 4.480 0.030 0.000 0.350 140 M C -0.190 176.111 176.300 0.002 0.000 1.180 140 M CA -0.495 54.805 55.300 0.000 0.000 1.103 140 M CB 1.197 33.796 32.600 -0.001 0.000 1.577 140 M HN 1.013 nan 8.290 nan 0.000 0.459 141 V N -0.868 119.047 119.914 0.001 0.000 3.074 141 V HA 0.538 4.675 4.120 0.030 0.000 0.314 141 V C 0.479 176.573 176.094 0.001 0.000 1.117 141 V CA -0.762 61.539 62.300 0.002 0.000 1.014 141 V CB 1.841 33.666 31.823 0.003 0.000 1.057 141 V HN 0.805 nan 8.190 nan 0.000 0.438 142 D N 1.734 122.135 120.400 0.001 0.000 2.084 142 D HA 0.120 4.778 4.640 0.030 0.000 0.196 142 D C 0.578 176.878 176.300 0.000 0.000 0.985 142 D CA 2.512 56.512 54.000 0.000 0.000 0.826 142 D CB 0.130 40.931 40.800 0.001 0.000 0.978 142 D HN 1.127 nan 8.370 nan 0.000 0.456 143 K N -0.931 119.469 120.400 0.001 0.000 2.556 143 K HA 0.574 4.912 4.320 0.030 0.000 0.274 143 K C -0.387 176.214 176.600 0.001 0.000 0.966 143 K CA -0.572 55.715 56.287 0.000 0.000 0.865 143 K CB 0.281 32.781 32.500 0.000 0.000 1.444 143 K HN 0.112 nan 8.250 nan 0.000 0.433 144 L N 0.000 121.224 121.223 0.001 0.000 2.949 144 L HA 0.000 4.358 4.340 0.030 0.000 0.249 144 L CA 0.000 54.841 54.840 0.002 0.000 0.813 144 L CB 0.000 42.060 42.059 0.002 0.000 0.961 144 L HN 0.000 nan 8.230 nan 0.000 0.502