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 3bni_1_A DATA FIRST_RESID 18 DATA SEQUENCE RSAERLTRIL DACADLLDEV GYDALSTRAV ALRADVPIGS VYRFFGNKRQ DATA SEQUENCE MADALAQRNL ERYAERVTER LTEAGDGGWR GALDTVLDEY LAMKRTAPGF DATA SEQUENCE SLIDFGXXXX XXXXXXXXXX RVAERLTELL SGYLGRRPDD DLRRVFLVAV DATA SEQUENCE ETADTLVQLA FRVAPDGDEK IIEEARELLR AYLGRVLD 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 18 R HA 0.000 nan 4.340 nan 0.000 0.208 18 R C 0.000 176.353 176.300 0.089 0.000 0.893 18 R CA 0.000 56.133 56.100 0.055 0.000 0.921 18 R CB 0.000 30.325 30.300 0.042 0.000 0.687 19 S N 0.764 116.527 115.700 0.105 0.000 2.374 19 S HA -0.095 4.376 4.470 0.001 0.000 0.227 19 S C 1.776 176.534 174.600 0.263 0.000 1.037 19 S CA 1.899 60.219 58.200 0.201 0.000 1.024 19 S CB -0.074 63.211 63.200 0.143 0.000 0.861 19 S HN 0.490 nan 8.310 nan 0.000 0.456 20 A N 0.764 123.668 122.820 0.139 0.000 1.968 20 A HA -0.014 4.307 4.320 0.001 0.000 0.217 20 A C 1.929 179.531 177.584 0.030 0.000 1.169 20 A CA 1.284 53.364 52.037 0.071 0.000 0.638 20 A CB -0.478 18.554 19.000 0.052 0.000 0.812 20 A HN 0.685 nan 8.150 nan 0.000 0.446 21 E N -0.272 119.956 120.200 0.047 0.000 2.072 21 E HA -0.175 4.176 4.350 0.001 0.000 0.191 21 E C 2.273 178.890 176.600 0.027 0.000 0.985 21 E CA 1.028 57.447 56.400 0.032 0.000 0.801 21 E CB -0.169 29.554 29.700 0.038 0.000 0.750 21 E HN 0.539 nan 8.360 nan 0.000 0.452 22 R N 0.342 120.877 120.500 0.060 0.000 2.075 22 R HA -0.104 4.237 4.340 0.001 0.000 0.232 22 R C 2.430 178.705 176.300 -0.042 0.000 1.126 22 R CA 0.640 56.782 56.100 0.070 0.000 0.963 22 R CB -0.305 30.110 30.300 0.192 0.000 0.858 22 R HN 0.093 nan 8.270 nan 0.000 0.435 23 L N 0.878 121.979 121.223 -0.204 0.000 2.012 23 L HA -0.173 4.168 4.340 0.001 0.000 0.210 23 L C 1.882 178.646 176.870 -0.178 0.000 1.073 23 L CA 1.994 56.555 54.840 -0.464 0.000 0.748 23 L CB -0.863 40.820 42.059 -0.627 0.000 0.891 23 L HN 0.104 nan 8.230 nan 0.000 0.431 24 T N -0.514 113.986 114.554 -0.091 0.000 2.635 24 T HA -0.261 4.090 4.350 0.001 0.000 0.267 24 T C 2.080 176.765 174.700 -0.024 0.000 1.040 24 T CA 1.883 63.961 62.100 -0.037 0.000 1.156 24 T CB -0.256 68.604 68.868 -0.013 0.000 0.863 24 T HN 0.313 nan 8.240 nan 0.000 0.430 25 R N 0.017 120.506 120.500 -0.018 0.000 2.092 25 R HA 0.049 4.390 4.340 0.001 0.000 0.231 25 R C 2.477 178.775 176.300 -0.003 0.000 1.119 25 R CA 1.015 57.114 56.100 -0.003 0.000 0.970 25 R CB -0.375 29.931 30.300 0.010 0.000 0.864 25 R HN 0.417 nan 8.270 nan 0.000 0.440 26 I N 0.445 121.010 120.570 -0.008 0.000 2.179 26 I HA -0.310 3.860 4.170 0.001 0.000 0.242 26 I C 1.886 178.000 176.117 -0.005 0.000 1.088 26 I CA 0.928 62.235 61.300 0.012 0.000 1.357 26 I CB -0.180 37.850 38.000 0.049 0.000 1.051 26 I HN 0.154 nan 8.210 nan 0.000 0.409 27 L N 0.356 121.571 121.223 -0.015 0.000 2.056 27 L HA -0.221 4.120 4.340 0.001 0.000 0.207 27 L C 2.130 178.989 176.870 -0.018 0.000 1.078 27 L CA 1.830 56.653 54.840 -0.028 0.000 0.749 27 L CB -1.165 40.884 42.059 -0.016 0.000 0.901 27 L HN 0.239 nan 8.230 nan 0.000 0.433 28 D N -0.412 119.984 120.400 -0.007 0.000 2.123 28 D HA -0.184 4.456 4.640 0.001 0.000 0.196 28 D C 2.178 178.476 176.300 -0.004 0.000 0.992 28 D CA 1.595 55.594 54.000 -0.000 0.000 0.833 28 D CB -0.070 40.732 40.800 0.003 0.000 0.954 28 D HN 0.342 nan 8.370 nan 0.000 0.455 29 A N 0.470 123.286 122.820 -0.007 0.000 1.898 29 A HA -0.158 4.163 4.320 0.001 0.000 0.216 29 A C 2.503 180.075 177.584 -0.019 0.000 1.181 29 A CA 1.423 53.455 52.037 -0.009 0.000 0.620 29 A CB -1.131 17.865 19.000 -0.006 0.000 0.819 29 A HN 0.422 nan 8.150 nan 0.000 0.442 30 C N -0.443 118.837 119.300 -0.032 0.000 2.413 30 C HA 0.005 4.465 4.460 0.001 0.000 0.276 30 C C 3.134 178.106 174.990 -0.030 0.000 1.248 30 C CA 1.373 60.362 59.018 -0.048 0.000 1.742 30 C CB -1.372 26.315 27.740 -0.089 0.000 2.017 30 C HN 0.672 nan 8.230 nan 0.000 0.481 31 A N 0.339 123.147 122.820 -0.019 0.000 1.883 31 A HA -0.190 4.131 4.320 0.001 0.000 0.217 31 A C 1.925 179.510 177.584 0.002 0.000 1.186 31 A CA 2.338 54.374 52.037 -0.002 0.000 0.624 31 A CB -0.848 18.160 19.000 0.014 0.000 0.822 31 A HN 0.648 nan 8.150 nan 0.000 0.444 32 D N -0.313 120.087 120.400 0.000 0.000 2.097 32 D HA -0.112 4.529 4.640 0.001 0.000 0.195 32 D C 1.827 178.126 176.300 -0.002 0.000 0.989 32 D CA 1.069 55.069 54.000 0.001 0.000 0.827 32 D CB -0.374 40.426 40.800 0.000 0.000 0.966 32 D HN 0.257 nan 8.370 nan 0.000 0.456 33 L N 0.598 121.816 121.223 -0.008 0.000 2.083 33 L HA -0.121 4.220 4.340 0.001 0.000 0.209 33 L C 2.515 179.381 176.870 -0.007 0.000 1.083 33 L CA 0.956 55.789 54.840 -0.012 0.000 0.752 33 L CB -0.798 41.247 42.059 -0.023 0.000 0.899 33 L HN 0.078 nan 8.230 nan 0.000 0.433 34 L N -0.743 120.480 121.223 -0.001 0.000 2.013 34 L HA -0.292 4.048 4.340 0.001 0.000 0.212 34 L C 2.189 179.064 176.870 0.010 0.000 1.073 34 L CA 1.423 56.270 54.840 0.013 0.000 0.753 34 L CB -0.632 41.435 42.059 0.013 0.000 0.890 34 L HN 0.321 nan 8.230 nan 0.000 0.432 35 D N -0.585 119.818 120.400 0.006 0.000 2.219 35 D HA -0.145 4.495 4.640 0.001 0.000 0.205 35 D C 2.103 178.407 176.300 0.007 0.000 0.970 35 D CA 1.031 55.035 54.000 0.007 0.000 0.851 35 D CB 0.120 40.925 40.800 0.009 0.000 0.943 35 D HN 0.439 nan 8.370 nan 0.000 0.488 36 E N -0.310 119.892 120.200 0.004 0.000 2.060 36 E HA -0.068 4.283 4.350 0.001 0.000 0.189 36 E C 2.068 178.669 176.600 0.002 0.000 0.974 36 E CA 0.751 57.153 56.400 0.002 0.000 0.808 36 E CB 0.458 30.158 29.700 -0.000 0.000 0.768 36 E HN 0.205 nan 8.360 nan 0.000 0.453 37 V N -3.851 116.062 119.914 -0.001 0.000 3.604 37 V HA 0.509 4.630 4.120 0.001 0.000 0.277 37 V C 0.754 176.849 176.094 0.002 0.000 1.399 37 V CA 0.124 62.422 62.300 -0.003 0.000 1.034 37 V CB 0.051 31.866 31.823 -0.012 0.000 0.824 37 V HN 0.261 nan 8.190 nan 0.000 0.439 38 G N 0.143 108.950 108.800 0.012 0.000 2.757 38 G HA2 -0.322 3.639 3.960 0.001 0.000 0.638 38 G HA3 -0.322 3.639 3.960 0.001 0.000 0.638 38 G C -0.197 174.736 174.900 0.055 0.000 1.344 38 G CA 0.305 45.428 45.100 0.038 0.000 0.855 38 G HN 0.577 nan 8.290 nan 0.000 0.537 39 Y N 0.623 120.898 120.300 -0.042 0.000 2.242 39 Y HA 0.002 4.540 4.550 -0.020 0.000 0.291 39 Y C 2.559 178.436 175.900 -0.037 0.000 1.137 39 Y CA 2.653 60.724 58.100 -0.048 0.000 1.181 39 Y CB 0.098 38.526 38.460 -0.055 0.000 0.989 39 Y HN 0.510 nan 8.280 nan 0.000 0.527 40 D N -0.415 119.961 120.400 -0.041 0.000 2.162 40 D HA -0.040 4.601 4.640 0.001 0.000 0.203 40 D C 2.179 178.403 176.300 -0.126 0.000 0.967 40 D CA 1.265 55.204 54.000 -0.103 0.000 0.840 40 D CB -0.445 40.353 40.800 -0.004 0.000 0.972 40 D HN 0.418 nan 8.370 nan 0.000 0.482 41 A N 1.157 123.928 122.820 -0.081 0.000 2.016 41 A HA -0.003 4.318 4.320 0.001 0.000 0.217 41 A C 1.204 178.735 177.584 -0.089 0.000 1.162 41 A CA -0.113 51.884 52.037 -0.066 0.000 0.662 41 A CB -0.299 18.680 19.000 -0.034 0.000 0.812 41 A HN 0.174 nan 8.150 nan 0.000 0.450 42 L N 1.826 122.974 121.223 -0.124 0.000 2.628 42 L HA 0.092 4.433 4.340 0.001 0.000 0.292 42 L C 0.302 177.083 176.870 -0.149 0.000 1.250 42 L CA 1.472 56.227 54.840 -0.141 0.000 0.892 42 L CB -0.167 41.770 42.059 -0.202 0.000 1.138 42 L HN 0.529 nan 8.230 nan 0.000 0.502 43 S N 1.932 117.569 115.700 -0.105 0.000 2.618 43 S HA 0.292 4.763 4.470 0.001 0.000 0.277 43 S C 0.641 175.187 174.600 -0.089 0.000 1.138 43 S CA 0.006 58.153 58.200 -0.088 0.000 0.844 43 S CB 1.597 64.770 63.200 -0.044 0.000 1.127 43 S HN 0.704 nan 8.310 nan 0.000 0.474 44 T N 0.316 114.809 114.554 -0.102 0.000 2.777 44 T HA -0.105 4.246 4.350 0.001 0.000 0.266 44 T C 1.774 176.372 174.700 -0.169 0.000 1.040 44 T CA 1.708 63.698 62.100 -0.185 0.000 1.141 44 T CB -0.548 68.120 68.868 -0.334 0.000 0.868 44 T HN 0.682 nan 8.240 nan 0.000 0.444 45 R N 0.234 120.689 120.500 -0.075 0.000 2.073 45 R HA 0.021 4.362 4.340 0.001 0.000 0.234 45 R C 2.689 178.983 176.300 -0.011 0.000 1.134 45 R CA 1.515 57.612 56.100 -0.006 0.000 0.952 45 R CB -0.805 29.541 30.300 0.076 0.000 0.850 45 R HN 0.469 nan 8.270 nan 0.000 0.433 46 A N 0.268 123.078 122.820 -0.017 0.000 1.940 46 A HA -0.134 4.187 4.320 0.001 0.000 0.219 46 A C 2.264 179.836 177.584 -0.021 0.000 1.176 46 A CA 1.760 53.788 52.037 -0.016 0.000 0.631 46 A CB -0.581 18.406 19.000 -0.022 0.000 0.814 46 A HN 0.253 nan 8.150 nan 0.000 0.446 47 V N -0.289 119.602 119.914 -0.038 0.000 2.270 47 V HA -0.239 3.882 4.120 0.001 0.000 0.245 47 V C 3.086 179.171 176.094 -0.016 0.000 1.043 47 V CA 1.963 64.243 62.300 -0.034 0.000 1.014 47 V CB -1.310 30.482 31.823 -0.052 0.000 0.645 47 V HN 0.630 nan 8.190 nan 0.000 0.447 48 A N -0.248 122.559 122.820 -0.021 0.000 1.917 48 A HA -0.218 4.102 4.320 0.001 0.000 0.219 48 A C 2.227 179.819 177.584 0.015 0.000 1.182 48 A CA 2.131 54.170 52.037 0.004 0.000 0.633 48 A CB -0.628 18.372 19.000 -0.001 0.000 0.819 48 A HN 0.511 nan 8.150 nan 0.000 0.448 49 L N -1.480 119.750 121.223 0.011 0.000 2.027 49 L HA -0.182 4.159 4.340 0.001 0.000 0.206 49 L C 2.780 179.657 176.870 0.011 0.000 1.074 49 L CA 1.754 56.603 54.840 0.015 0.000 0.745 49 L CB -0.462 41.606 42.059 0.014 0.000 0.898 49 L HN 0.413 nan 8.230 nan 0.000 0.433 50 R N 0.930 121.433 120.500 0.005 0.000 2.083 50 R HA -0.140 4.201 4.340 0.001 0.000 0.237 50 R C 2.138 178.443 176.300 0.007 0.000 1.137 50 R CA 1.830 57.932 56.100 0.004 0.000 0.951 50 R CB -0.704 29.595 30.300 -0.002 0.000 0.851 50 R HN 0.298 nan 8.270 nan 0.000 0.434 51 A N -0.098 122.727 122.820 0.009 0.000 2.121 51 A HA -0.034 4.286 4.320 0.001 0.000 0.218 51 A C 0.161 177.757 177.584 0.020 0.000 1.154 51 A CA 1.166 53.211 52.037 0.014 0.000 0.679 51 A CB -0.261 18.750 19.000 0.018 0.000 0.795 51 A HN 0.558 nan 8.150 nan 0.000 0.458 52 D N -1.329 119.083 120.400 0.021 0.000 2.718 52 D HA -0.119 4.522 4.640 0.001 0.000 0.242 52 D C -0.567 175.753 176.300 0.033 0.000 1.123 52 D CA 1.046 55.061 54.000 0.024 0.000 0.690 52 D CB -1.380 39.432 40.800 0.021 0.000 1.059 52 D HN 0.289 nan 8.370 nan 0.000 0.429 53 V N 0.555 120.492 119.914 0.040 0.000 2.769 53 V HA 0.537 4.658 4.120 0.001 0.000 0.312 53 V C -2.109 174.018 176.094 0.056 0.000 1.061 53 V CA -1.803 60.529 62.300 0.054 0.000 0.931 53 V CB 2.245 34.111 31.823 0.072 0.000 1.010 53 V HN -0.112 nan 8.190 nan 0.000 0.433 54 P HA 0.140 nan 4.420 nan 0.000 0.261 54 P C 0.687 178.035 177.300 0.080 0.000 1.183 54 P CA 0.316 63.453 63.100 0.062 0.000 0.761 54 P CB 0.417 32.149 31.700 0.053 0.000 0.785 55 I N 2.826 123.452 120.570 0.093 0.000 2.315 55 I HA -0.229 3.942 4.170 0.001 0.000 0.251 55 I C 2.427 178.665 176.117 0.202 0.000 1.125 55 I CA 2.103 63.479 61.300 0.127 0.000 1.392 55 I CB -0.914 37.193 38.000 0.178 0.000 1.065 55 I HN 0.521 nan 8.210 nan 0.000 0.424 56 G N -0.642 108.268 108.800 0.184 0.000 2.442 56 G HA2 -0.242 3.718 3.960 0.001 0.000 0.219 56 G HA3 -0.242 3.718 3.960 0.001 0.000 0.219 56 G C 1.780 176.753 174.900 0.123 0.000 1.141 56 G CA 1.016 46.224 45.100 0.181 0.000 0.763 56 G HN 0.410 nan 8.290 nan 0.000 0.554 57 S N 0.109 115.858 115.700 0.081 0.000 2.359 57 S HA -0.184 4.287 4.470 0.001 0.000 0.223 57 S C 2.554 177.242 174.600 0.145 0.000 1.039 57 S CA 1.530 59.768 58.200 0.063 0.000 1.042 57 S CB -0.476 62.810 63.200 0.143 0.000 0.915 57 S HN 0.232 nan 8.310 nan 0.000 0.439 58 V N 0.459 120.466 119.914 0.154 0.000 2.255 58 V HA -0.220 3.900 4.120 0.001 0.000 0.247 58 V C 1.986 178.121 176.094 0.068 0.000 1.051 58 V CA 1.828 64.209 62.300 0.134 0.000 1.018 58 V CB -1.116 30.688 31.823 -0.032 0.000 0.641 58 V HN 0.466 nan 8.190 nan 0.000 0.445 59 Y N 0.414 120.782 120.300 0.114 0.000 2.274 59 Y HA -0.142 4.412 4.550 0.008 0.000 0.290 59 Y C 2.707 178.620 175.900 0.021 0.000 1.145 59 Y CA 1.309 59.455 58.100 0.077 0.000 1.203 59 Y CB -0.473 38.013 38.460 0.044 0.000 0.984 59 Y HN 0.109 nan 8.280 nan 0.000 0.533 60 R N -1.165 119.383 120.500 0.080 0.000 2.066 60 R HA -0.137 4.203 4.340 0.001 0.000 0.232 60 R C 2.039 178.222 176.300 -0.196 0.000 1.131 60 R CA 1.627 57.671 56.100 -0.094 0.000 0.955 60 R CB -0.736 29.432 30.300 -0.220 0.000 0.851 60 R HN 0.275 nan 8.270 nan 0.000 0.432 61 F N 0.065 119.877 119.950 -0.230 0.000 2.075 61 F HA -0.089 4.440 4.527 0.004 0.000 0.297 61 F C 0.798 176.175 175.800 -0.704 0.000 1.113 61 F CA 1.242 58.891 58.000 -0.586 0.000 1.218 61 F CB -0.177 38.278 39.000 -0.909 0.000 0.984 61 F HN -0.169 nan 8.300 nan 0.000 0.472 62 F N -1.206 118.870 119.950 0.209 0.000 2.520 62 F HA 0.497 5.031 4.527 0.012 0.000 0.322 62 F C 1.170 177.032 175.800 0.103 0.000 1.103 62 F CA -1.043 57.031 58.000 0.123 0.000 0.926 62 F CB 0.933 39.977 39.000 0.074 0.000 1.154 62 F HN -0.136 nan 8.300 nan 0.000 0.453 63 G N 1.614 110.581 108.800 0.278 0.000 2.404 63 G HA2 -0.074 3.887 3.960 0.001 0.000 0.214 63 G HA3 -0.074 3.887 3.960 0.001 0.000 0.214 63 G C 0.378 175.389 174.900 0.186 0.000 1.189 63 G CA 0.552 45.766 45.100 0.191 0.000 0.789 63 G HN 0.604 nan 8.290 nan 0.000 0.533 64 N N -1.077 117.721 118.700 0.163 0.000 2.966 64 N HA 0.188 4.929 4.740 0.001 0.000 0.314 64 N C 0.855 176.398 175.510 0.056 0.000 1.397 64 N CA -0.642 52.472 53.050 0.107 0.000 0.776 64 N CB 1.523 40.057 38.487 0.078 0.000 1.576 64 N HN 0.052 nan 8.380 nan 0.000 0.592 65 K N 0.182 120.577 120.400 -0.008 0.000 2.026 65 K HA -0.147 4.174 4.320 0.001 0.000 0.208 65 K C 1.897 178.482 176.600 -0.025 0.000 1.048 65 K CA 1.233 57.470 56.287 -0.084 0.000 0.929 65 K CB -0.095 32.289 32.500 -0.192 0.000 0.713 65 K HN 0.473 nan 8.250 nan 0.000 0.439 66 R N 1.109 121.651 120.500 0.070 0.000 2.103 66 R HA -0.175 4.166 4.340 0.001 0.000 0.242 66 R C 2.303 178.620 176.300 0.027 0.000 1.142 66 R CA 2.116 58.292 56.100 0.127 0.000 0.960 66 R CB -0.257 30.119 30.300 0.127 0.000 0.858 66 R HN 0.388 nan 8.270 nan 0.000 0.439 67 Q N -0.609 119.205 119.800 0.024 0.000 2.096 67 Q HA -0.222 4.119 4.340 0.001 0.000 0.204 67 Q C 2.194 178.077 176.000 -0.195 0.000 0.982 67 Q CA 2.040 57.868 55.803 0.042 0.000 0.850 67 Q CB -0.176 28.694 28.738 0.220 0.000 0.901 67 Q HN 0.435 nan 8.270 nan 0.000 0.422 68 M N -0.162 119.090 119.600 -0.580 0.000 2.117 68 M HA -0.155 4.326 4.480 0.001 0.000 0.262 68 M C 2.039 178.011 176.300 -0.547 0.000 1.065 68 M CA 1.576 56.128 55.300 -1.247 0.000 1.114 68 M CB -0.048 31.974 32.600 -0.962 0.000 1.361 68 M HN 0.247 nan 8.290 nan 0.000 0.408 69 A N 0.189 122.864 122.820 -0.242 0.000 1.969 69 A HA -0.174 4.147 4.320 0.001 0.000 0.218 69 A C 1.591 179.112 177.584 -0.106 0.000 1.169 69 A CA 1.940 53.916 52.037 -0.102 0.000 0.635 69 A CB -0.734 18.297 19.000 0.052 0.000 0.810 69 A HN 0.539 nan 8.150 nan 0.000 0.445 70 D N 0.249 120.596 120.400 -0.089 0.000 2.117 70 D HA -0.012 4.629 4.640 0.001 0.000 0.198 70 D C 2.198 178.488 176.300 -0.016 0.000 0.982 70 D CA 1.434 55.410 54.000 -0.039 0.000 0.828 70 D CB -0.473 40.327 40.800 -0.001 0.000 0.967 70 D HN 0.420 nan 8.370 nan 0.000 0.464 71 A N 0.802 123.603 122.820 -0.031 0.000 1.933 71 A HA -0.119 4.202 4.320 0.001 0.000 0.218 71 A C 2.142 179.729 177.584 0.006 0.000 1.175 71 A CA 0.887 52.944 52.037 0.035 0.000 0.628 71 A CB -0.580 18.502 19.000 0.136 0.000 0.814 71 A HN 0.226 nan 8.150 nan 0.000 0.444 72 L N -0.293 120.896 121.223 -0.057 0.000 2.027 72 L HA 0.023 4.364 4.340 0.001 0.000 0.206 72 L C 2.668 179.547 176.870 0.015 0.000 1.074 72 L CA 2.151 56.974 54.840 -0.028 0.000 0.745 72 L CB -0.887 41.133 42.059 -0.065 0.000 0.898 72 L HN 0.317 nan 8.230 nan 0.000 0.433 73 A N -0.919 121.893 122.820 -0.013 0.000 1.892 73 A HA -0.308 4.013 4.320 0.001 0.000 0.218 73 A C 2.288 179.941 177.584 0.114 0.000 1.188 73 A CA 1.972 54.020 52.037 0.018 0.000 0.631 73 A CB -0.868 18.114 19.000 -0.030 0.000 0.822 73 A HN 0.577 nan 8.150 nan 0.000 0.447 74 Q N -0.197 119.649 119.800 0.077 0.000 2.096 74 Q HA -0.171 4.170 4.340 0.001 0.000 0.204 74 Q C 2.182 178.244 176.000 0.103 0.000 0.982 74 Q CA 2.169 58.021 55.803 0.082 0.000 0.850 74 Q CB -0.412 28.363 28.738 0.061 0.000 0.901 74 Q HN 0.678 nan 8.270 nan 0.000 0.422 75 R N -0.447 120.112 120.500 0.100 0.000 2.092 75 R HA -0.089 4.252 4.340 0.001 0.000 0.231 75 R C 1.623 178.026 176.300 0.172 0.000 1.119 75 R CA 1.287 57.451 56.100 0.107 0.000 0.970 75 R CB -0.081 30.266 30.300 0.078 0.000 0.864 75 R HN 0.308 nan 8.270 nan 0.000 0.440 76 N N 1.051 119.895 118.700 0.240 0.000 2.104 76 N HA -0.206 4.535 4.740 0.001 0.000 0.190 76 N C 1.640 177.479 175.510 0.548 0.000 1.024 76 N CA 1.040 54.350 53.050 0.433 0.000 0.853 76 N CB -0.349 38.437 38.487 0.498 0.000 1.008 76 N HN 0.182 nan 8.380 nan 0.000 0.424 77 L N 1.864 123.322 121.223 0.393 0.000 2.056 77 L HA -0.055 4.286 4.340 0.001 0.000 0.207 77 L C 1.839 178.752 176.870 0.071 0.000 1.078 77 L CA 1.687 56.544 54.840 0.029 0.000 0.749 77 L CB -0.575 41.405 42.059 -0.133 0.000 0.901 77 L HN -0.007 nan 8.230 nan 0.000 0.433 78 E N -0.005 120.252 120.200 0.095 0.000 2.077 78 E HA -0.197 4.154 4.350 0.001 0.000 0.193 78 E C 2.357 179.011 176.600 0.090 0.000 0.989 78 E CA 1.123 57.564 56.400 0.067 0.000 0.800 78 E CB -0.338 29.395 29.700 0.055 0.000 0.746 78 E HN 0.523 nan 8.360 nan 0.000 0.452 79 R N -0.286 120.298 120.500 0.141 0.000 2.081 79 R HA -0.153 4.188 4.340 0.001 0.000 0.235 79 R C 2.397 178.796 176.300 0.164 0.000 1.131 79 R CA 1.387 57.568 56.100 0.135 0.000 0.960 79 R CB -0.459 29.930 30.300 0.149 0.000 0.856 79 R HN 0.208 nan 8.270 nan 0.000 0.436 80 Y N 1.136 121.505 120.300 0.115 0.000 2.114 80 Y HA -0.224 4.327 4.550 0.003 0.000 0.284 80 Y C 2.255 178.171 175.900 0.027 0.000 1.143 80 Y CA 1.393 59.562 58.100 0.116 0.000 1.135 80 Y CB -0.517 38.083 38.460 0.233 0.000 0.980 80 Y HN 0.052 nan 8.280 nan 0.000 0.499 81 A N 0.325 123.152 122.820 0.012 0.000 1.908 81 A HA -0.251 4.070 4.320 0.001 0.000 0.218 81 A C 2.065 179.580 177.584 -0.115 0.000 1.181 81 A CA 2.122 54.093 52.037 -0.109 0.000 0.627 81 A CB -0.807 18.170 19.000 -0.039 0.000 0.818 81 A HN 0.679 nan 8.150 nan 0.000 0.445 82 E N -0.656 119.512 120.200 -0.053 0.000 2.051 82 E HA -0.179 4.172 4.350 0.001 0.000 0.192 82 E C 2.374 178.927 176.600 -0.079 0.000 0.991 82 E CA 1.091 57.461 56.400 -0.050 0.000 0.799 82 E CB -0.187 29.505 29.700 -0.014 0.000 0.748 82 E HN 0.527 nan 8.360 nan 0.000 0.449 83 R N 0.457 120.906 120.500 -0.085 0.000 2.080 83 R HA -0.154 4.187 4.340 0.001 0.000 0.236 83 R C 2.482 178.686 176.300 -0.160 0.000 1.137 83 R CA 1.537 57.577 56.100 -0.099 0.000 0.943 83 R CB -0.581 29.676 30.300 -0.071 0.000 0.846 83 R HN 0.079 nan 8.270 nan 0.000 0.431 84 V N 0.507 120.255 119.914 -0.276 0.000 2.261 84 V HA -0.264 3.857 4.120 0.001 0.000 0.246 84 V C 2.269 178.230 176.094 -0.222 0.000 1.047 84 V CA 2.304 64.426 62.300 -0.297 0.000 1.015 84 V CB -0.738 30.811 31.823 -0.457 0.000 0.642 84 V HN 0.431 nan 8.190 nan 0.000 0.446 85 T N 0.681 115.125 114.554 -0.184 0.000 2.699 85 T HA -0.265 4.085 4.350 0.001 0.000 0.268 85 T C 1.795 176.424 174.700 -0.118 0.000 1.036 85 T CA 2.049 64.065 62.100 -0.139 0.000 1.147 85 T CB -0.346 68.467 68.868 -0.091 0.000 0.862 85 T HN 0.886 nan 8.240 nan 0.000 0.446 86 E N 0.536 120.678 120.200 -0.097 0.000 2.152 86 E HA -0.125 4.226 4.350 0.001 0.000 0.192 86 E C 2.348 178.901 176.600 -0.078 0.000 0.983 86 E CA 0.649 57.006 56.400 -0.072 0.000 0.818 86 E CB -0.113 29.557 29.700 -0.050 0.000 0.758 86 E HN 0.111 nan 8.360 nan 0.000 0.467 87 R N 1.015 121.455 120.500 -0.100 0.000 2.066 87 R HA 0.052 4.393 4.340 0.001 0.000 0.232 87 R C 2.420 178.647 176.300 -0.122 0.000 1.131 87 R CA 1.147 57.190 56.100 -0.095 0.000 0.955 87 R CB -0.932 29.312 30.300 -0.093 0.000 0.851 87 R HN 0.298 nan 8.270 nan 0.000 0.432 88 L N -0.300 120.797 121.223 -0.211 0.000 2.012 88 L HA -0.206 4.135 4.340 0.001 0.000 0.210 88 L C 2.149 178.924 176.870 -0.158 0.000 1.073 88 L CA 1.906 56.538 54.840 -0.347 0.000 0.748 88 L CB -0.830 40.806 42.059 -0.705 0.000 0.891 88 L HN 0.235 nan 8.230 nan 0.000 0.431 89 T N -1.060 113.436 114.554 -0.097 0.000 2.720 89 T HA -0.233 4.118 4.350 0.001 0.000 0.268 89 T C 1.808 176.509 174.700 0.002 0.000 1.037 89 T CA 1.628 63.720 62.100 -0.013 0.000 1.144 89 T CB -0.137 68.721 68.868 -0.017 0.000 0.864 89 T HN 0.224 nan 8.240 nan 0.000 0.444 90 E N 0.470 120.660 120.200 -0.018 0.000 2.112 90 E HA 0.216 4.567 4.350 0.001 0.000 0.190 90 E C 1.796 178.398 176.600 0.003 0.000 0.979 90 E CA 0.904 57.300 56.400 -0.006 0.000 0.814 90 E CB -0.001 29.690 29.700 -0.014 0.000 0.762 90 E HN 0.467 nan 8.360 nan 0.000 0.460 91 A N -0.543 122.277 122.820 0.000 0.000 2.600 91 A HA 0.433 4.754 4.320 0.001 0.000 0.252 91 A C 1.010 178.614 177.584 0.033 0.000 1.200 91 A CA 0.204 52.247 52.037 0.010 0.000 0.981 91 A CB 0.288 19.287 19.000 -0.003 0.000 1.207 91 A HN 0.178 nan 8.150 nan 0.000 0.577 92 G N 0.805 109.639 108.800 0.056 0.000 2.491 92 G HA2 0.357 4.318 3.960 0.001 0.000 0.242 92 G HA3 0.357 4.318 3.960 0.001 0.000 0.242 92 G C 0.187 175.204 174.900 0.196 0.000 1.266 92 G CA 0.527 45.727 45.100 0.166 0.000 0.844 92 G HN 0.312 nan 8.290 nan 0.000 0.571 93 D N -0.307 120.200 120.400 0.179 0.000 2.440 93 D HA 0.192 4.833 4.640 0.001 0.000 0.216 93 D C 1.480 177.782 176.300 0.004 0.000 1.150 93 D CA 0.408 54.451 54.000 0.071 0.000 0.832 93 D CB -0.062 40.750 40.800 0.021 0.000 0.992 93 D HN 1.006 nan 8.370 nan 0.000 0.502 94 G N -0.429 108.346 108.800 -0.042 0.000 2.199 94 G HA2 -0.171 3.790 3.960 0.001 0.000 0.254 94 G HA3 -0.171 3.790 3.960 0.001 0.000 0.254 94 G C 0.630 175.375 174.900 -0.258 0.000 0.982 94 G CA 0.034 44.892 45.100 -0.404 0.000 0.632 94 G HN 0.802 nan 8.290 nan 0.000 0.529 95 G N -0.363 108.405 108.800 -0.054 0.000 2.425 95 G HA2 0.480 4.441 3.960 0.001 0.000 0.302 95 G HA3 0.480 4.441 3.960 0.001 0.000 0.302 95 G C 1.062 176.001 174.900 0.065 0.000 1.159 95 G CA 0.045 45.111 45.100 -0.057 0.000 0.865 95 G HN 0.761 nan 8.290 nan 0.000 0.515 96 W N 1.910 123.236 121.300 0.044 0.000 2.467 96 W HA -0.038 4.622 4.660 0.000 0.000 0.275 96 W C 1.588 178.140 176.519 0.055 0.000 1.239 96 W CA -0.044 57.336 57.345 0.059 0.000 1.266 96 W CB -0.225 29.236 29.460 0.001 0.000 1.112 96 W HN 0.548 nan 8.180 nan 0.000 0.576 97 R N 1.020 121.262 120.500 -0.430 0.000 2.080 97 R HA -0.101 4.240 4.340 0.001 0.000 0.236 97 R C 2.897 179.178 176.300 -0.032 0.000 1.137 97 R CA 2.173 58.081 56.100 -0.321 0.000 0.943 97 R CB -1.099 28.870 30.300 -0.551 0.000 0.846 97 R HN 0.333 nan 8.270 nan 0.000 0.431 98 G N 0.333 109.115 108.800 -0.030 0.000 2.418 98 G HA2 -0.256 3.704 3.960 0.001 0.000 0.217 98 G HA3 -0.256 3.704 3.960 0.001 0.000 0.217 98 G C 1.529 176.479 174.900 0.084 0.000 1.158 98 G CA 0.789 45.909 45.100 0.034 0.000 0.771 98 G HN 0.428 nan 8.290 nan 0.000 0.545 99 A N 0.673 123.594 122.820 0.169 0.000 1.865 99 A HA -0.031 4.290 4.320 0.001 0.000 0.217 99 A C 2.378 180.051 177.584 0.149 0.000 1.191 99 A CA 1.831 53.970 52.037 0.170 0.000 0.623 99 A CB -0.607 18.607 19.000 0.356 0.000 0.826 99 A HN 0.488 nan 8.150 nan 0.000 0.444 100 L N 0.173 121.524 121.223 0.213 0.000 2.012 100 L HA -0.210 4.131 4.340 0.001 0.000 0.210 100 L C 1.668 178.630 176.870 0.154 0.000 1.073 100 L CA 2.691 57.652 54.840 0.201 0.000 0.748 100 L CB -0.728 41.506 42.059 0.292 0.000 0.891 100 L HN 0.371 nan 8.230 nan 0.000 0.431 101 D N -1.235 119.239 120.400 0.123 0.000 2.144 101 D HA -0.152 4.489 4.640 0.001 0.000 0.199 101 D C 2.068 178.419 176.300 0.085 0.000 0.984 101 D CA 1.739 55.796 54.000 0.095 0.000 0.834 101 D CB -0.219 40.618 40.800 0.061 0.000 0.955 101 D HN 0.402 nan 8.370 nan 0.000 0.465 102 T N 0.728 115.317 114.554 0.058 0.000 2.737 102 T HA -0.110 4.241 4.350 0.001 0.000 0.265 102 T C 2.291 177.022 174.700 0.051 0.000 1.038 102 T CA 1.769 63.881 62.100 0.021 0.000 1.144 102 T CB -0.284 68.555 68.868 -0.049 0.000 0.866 102 T HN 0.148 nan 8.240 nan 0.000 0.434 103 V N 0.400 120.365 119.914 0.085 0.000 2.307 103 V HA -0.019 4.102 4.120 0.001 0.000 0.245 103 V C 2.343 178.635 176.094 0.329 0.000 1.045 103 V CA 1.278 63.683 62.300 0.176 0.000 1.024 103 V CB -1.167 30.774 31.823 0.197 0.000 0.651 103 V HN 0.377 nan 8.190 nan 0.000 0.449 104 L N 0.146 121.520 121.223 0.251 0.000 2.017 104 L HA -0.145 4.196 4.340 0.001 0.000 0.208 104 L C 2.641 179.678 176.870 0.279 0.000 1.073 104 L CA 2.530 57.536 54.840 0.276 0.000 0.745 104 L CB -0.629 41.552 42.059 0.202 0.000 0.894 104 L HN 0.376 nan 8.230 nan 0.000 0.432 105 D N -0.386 120.130 120.400 0.193 0.000 2.144 105 D HA -0.174 4.467 4.640 0.001 0.000 0.199 105 D C 2.144 178.532 176.300 0.148 0.000 0.984 105 D CA 0.908 54.994 54.000 0.143 0.000 0.834 105 D CB -0.024 40.829 40.800 0.089 0.000 0.955 105 D HN 0.312 nan 8.370 nan 0.000 0.465 106 E N -0.189 120.121 120.200 0.183 0.000 2.150 106 E HA -0.168 4.183 4.350 0.001 0.000 0.193 106 E C 2.020 178.818 176.600 0.331 0.000 0.985 106 E CA 0.454 56.971 56.400 0.196 0.000 0.814 106 E CB -0.346 29.421 29.700 0.111 0.000 0.752 106 E HN 0.436 nan 8.360 nan 0.000 0.466 107 Y N 1.387 121.907 120.300 0.367 0.000 2.200 107 Y HA -0.101 4.452 4.550 0.005 0.000 0.290 107 Y C 2.175 178.092 175.900 0.027 0.000 1.137 107 Y CA 1.034 59.251 58.100 0.195 0.000 1.163 107 Y CB -0.339 38.233 38.460 0.186 0.000 0.988 107 Y HN -0.087 nan 8.280 nan 0.000 0.518 108 L N -0.384 120.868 121.223 0.048 0.000 2.046 108 L HA -0.242 4.099 4.340 0.001 0.000 0.208 108 L C 2.769 179.596 176.870 -0.072 0.000 1.077 108 L CA 1.274 56.106 54.840 -0.013 0.000 0.747 108 L CB -0.985 41.155 42.059 0.135 0.000 0.896 108 L HN 0.320 nan 8.230 nan 0.000 0.432 109 A N -0.312 122.477 122.820 -0.050 0.000 1.877 109 A HA -0.243 4.078 4.320 0.001 0.000 0.216 109 A C 2.319 179.782 177.584 -0.202 0.000 1.186 109 A CA 1.797 53.789 52.037 -0.076 0.000 0.620 109 A CB -0.493 18.487 19.000 -0.034 0.000 0.822 109 A HN 0.316 nan 8.150 nan 0.000 0.443 110 M N -1.297 118.092 119.600 -0.352 0.000 2.080 110 M HA -0.208 4.273 4.480 0.001 0.000 0.260 110 M C 2.287 178.060 176.300 -0.879 0.000 1.068 110 M CA 2.158 57.015 55.300 -0.738 0.000 1.109 110 M CB -0.327 31.593 32.600 -1.133 0.000 1.342 110 M HN 0.321 nan 8.290 nan 0.000 0.405 111 K N 0.355 120.277 120.400 -0.796 0.000 2.089 111 K HA -0.179 4.142 4.320 0.001 0.000 0.210 111 K C 1.795 178.259 176.600 -0.228 0.000 1.048 111 K CA 1.779 57.780 56.287 -0.476 0.000 0.926 111 K CB -0.059 32.015 32.500 -0.710 0.000 0.714 111 K HN 0.247 nan 8.250 nan 0.000 0.448 112 R N -2.144 118.288 120.500 -0.112 0.000 2.173 112 R HA 0.085 4.426 4.340 0.001 0.000 0.208 112 R C 1.425 177.712 176.300 -0.023 0.000 1.035 112 R CA 1.334 57.453 56.100 0.032 0.000 1.004 112 R CB 0.346 30.694 30.300 0.080 0.000 0.917 112 R HN 0.089 nan 8.270 nan 0.000 0.462 113 T N -0.688 113.809 114.554 -0.094 0.000 2.964 113 T HA 0.295 4.646 4.350 0.001 0.000 0.250 113 T C -0.061 174.588 174.700 -0.086 0.000 0.982 113 T CA -0.057 61.998 62.100 -0.074 0.000 0.959 113 T CB 0.821 69.646 68.868 -0.071 0.000 1.141 113 T HN 0.153 nan 8.240 nan 0.000 0.494 114 A N 3.258 125.984 122.820 -0.156 0.000 2.276 114 A HA 0.635 4.956 4.320 0.001 0.000 0.300 114 A C -2.700 174.892 177.584 0.013 0.000 1.235 114 A CA -1.495 50.477 52.037 -0.108 0.000 0.867 114 A CB 0.128 18.969 19.000 -0.265 0.000 1.137 114 A HN 0.104 nan 8.150 nan 0.000 0.527 115 P HA 0.247 nan 4.420 nan 0.000 0.264 115 P C 1.060 178.399 177.300 0.066 0.000 1.193 115 P CA 1.697 64.821 63.100 0.040 0.000 0.763 115 P CB 0.704 32.418 31.700 0.024 0.000 0.810 116 G N 2.093 110.919 108.800 0.042 0.000 2.155 116 G HA2 -0.351 3.610 3.960 0.001 0.000 0.257 116 G HA3 -0.351 3.610 3.960 0.001 0.000 0.257 116 G C 0.656 175.552 174.900 -0.007 0.000 0.983 116 G CA 0.104 45.212 45.100 0.013 0.000 0.676 116 G HN 0.506 nan 8.290 nan 0.000 0.528 117 F N 2.038 121.906 119.950 -0.137 0.000 2.367 117 F HA 0.052 4.574 4.527 -0.008 0.000 0.298 117 F C 2.672 178.311 175.800 -0.267 0.000 1.094 117 F CA 1.971 59.843 58.000 -0.214 0.000 1.409 117 F CB 0.031 38.886 39.000 -0.242 0.000 1.064 117 F HN 0.352 nan 8.300 nan 0.000 0.528 118 S N -0.169 115.477 115.700 -0.091 0.000 2.383 118 S HA -0.150 4.321 4.470 0.001 0.000 0.227 118 S C 1.930 176.413 174.600 -0.196 0.000 1.026 118 S CA 1.041 59.139 58.200 -0.171 0.000 0.981 118 S CB -0.694 62.449 63.200 -0.095 0.000 0.818 118 S HN 0.239 nan 8.310 nan 0.000 0.472 119 L N 0.760 121.886 121.223 -0.162 0.000 2.102 119 L HA 0.405 4.746 4.340 0.001 0.000 0.202 119 L C 0.546 177.265 176.870 -0.251 0.000 1.076 119 L CA 1.088 55.830 54.840 -0.163 0.000 0.761 119 L CB -0.701 41.308 42.059 -0.084 0.000 0.921 119 L HN 0.356 nan 8.230 nan 0.000 0.444 120 I N -0.286 120.109 120.570 -0.293 0.000 2.410 120 I HA 0.200 4.371 4.170 0.001 0.000 0.286 120 I C 0.332 176.069 176.117 -0.634 0.000 1.009 120 I CA -0.507 60.578 61.300 -0.357 0.000 1.111 120 I CB 1.406 39.268 38.000 -0.229 0.000 1.262 120 I HN 0.029 nan 8.210 nan 0.000 0.443 121 D N 4.412 124.366 120.400 -0.743 0.000 2.567 121 D HA 0.237 4.878 4.640 0.001 0.000 0.272 121 D C 0.676 176.387 176.300 -0.981 0.000 1.208 121 D CA 0.726 53.992 54.000 -1.223 0.000 1.046 121 D CB 0.457 40.830 40.800 -0.711 0.000 0.949 121 D HN 0.335 nan 8.370 nan 0.000 0.264 122 F N -0.255 119.503 119.950 -0.319 0.000 2.653 122 F HA 0.514 5.047 4.527 0.009 0.000 0.304 122 F C 0.878 176.595 175.800 -0.138 0.000 1.092 122 F CA 0.369 58.270 58.000 -0.165 0.000 1.279 122 F CB 0.809 39.748 39.000 -0.103 0.000 1.044 122 F HN 0.356 nan 8.300 nan 0.000 0.564 139 V N 1.853 121.740 119.914 -0.045 0.000 2.488 139 V HA 0.040 4.161 4.120 0.001 0.000 0.246 139 V C 2.427 178.498 176.094 -0.038 0.000 1.046 139 V CA 2.046 64.296 62.300 -0.084 0.000 1.053 139 V CB -0.129 31.659 31.823 -0.059 0.000 0.679 139 V HN 0.526 nan 8.190 nan 0.000 0.458 140 A N -0.550 122.267 122.820 -0.005 0.000 1.930 140 A HA -0.151 4.170 4.320 0.001 0.000 0.217 140 A C 2.233 179.792 177.584 -0.042 0.000 1.175 140 A CA 1.357 53.413 52.037 0.032 0.000 0.627 140 A CB -0.327 18.705 19.000 0.054 0.000 0.815 140 A HN 0.479 nan 8.150 nan 0.000 0.443 141 E N -0.277 119.887 120.200 -0.060 0.000 2.031 141 E HA -0.201 4.150 4.350 0.001 0.000 0.193 141 E C 2.233 178.764 176.600 -0.115 0.000 0.994 141 E CA 1.436 57.780 56.400 -0.094 0.000 0.800 141 E CB -0.307 29.356 29.700 -0.062 0.000 0.752 141 E HN 0.517 nan 8.360 nan 0.000 0.447 142 R N 0.962 121.411 120.500 -0.086 0.000 2.091 142 R HA -0.079 4.262 4.340 0.001 0.000 0.238 142 R C 2.480 178.730 176.300 -0.084 0.000 1.136 142 R CA 1.087 57.138 56.100 -0.081 0.000 0.959 142 R CB -0.654 29.599 30.300 -0.078 0.000 0.856 142 R HN 0.132 nan 8.270 nan 0.000 0.437 143 L N -0.514 120.674 121.223 -0.058 0.000 2.093 143 L HA -0.138 4.203 4.340 0.001 0.000 0.208 143 L C 2.173 178.910 176.870 -0.222 0.000 1.085 143 L CA 1.797 56.632 54.840 -0.009 0.000 0.755 143 L CB -0.556 41.598 42.059 0.159 0.000 0.904 143 L HN 0.311 nan 8.230 nan 0.000 0.435 144 T N -0.787 113.452 114.554 -0.524 0.000 2.684 144 T HA -0.238 4.113 4.350 0.001 0.000 0.267 144 T C 1.691 176.071 174.700 -0.534 0.000 1.036 144 T CA 1.574 63.031 62.100 -1.072 0.000 1.148 144 T CB -0.215 68.175 68.868 -0.796 0.000 0.863 144 T HN 0.372 nan 8.240 nan 0.000 0.436 145 E N 0.590 120.623 120.200 -0.278 0.000 2.023 145 E HA -0.106 4.245 4.350 0.001 0.000 0.196 145 E C 2.223 178.768 176.600 -0.092 0.000 1.003 145 E CA 1.023 57.333 56.400 -0.150 0.000 0.809 145 E CB -0.347 29.294 29.700 -0.099 0.000 0.755 145 E HN 0.314 nan 8.360 nan 0.000 0.449 146 L N 0.667 121.845 121.223 -0.075 0.000 1.971 146 L HA -0.255 4.085 4.340 0.001 0.000 0.215 146 L C 2.325 179.225 176.870 0.049 0.000 1.072 146 L CA 1.407 56.235 54.840 -0.020 0.000 0.758 146 L CB -0.115 41.925 42.059 -0.032 0.000 0.889 146 L HN 0.180 nan 8.230 nan 0.000 0.433 147 L N -1.072 120.199 121.223 0.080 0.000 2.179 147 L HA -0.126 4.215 4.340 0.001 0.000 0.208 147 L C 2.763 179.801 176.870 0.279 0.000 1.096 147 L CA 1.104 56.104 54.840 0.267 0.000 0.779 147 L CB -0.469 41.873 42.059 0.471 0.000 0.922 147 L HN 0.431 nan 8.230 nan 0.000 0.443 148 S N -0.253 115.519 115.700 0.120 0.000 2.387 148 S HA -0.076 4.395 4.470 0.001 0.000 0.226 148 S C 2.101 176.750 174.600 0.081 0.000 1.026 148 S CA 0.769 59.034 58.200 0.109 0.000 0.972 148 S CB -0.872 62.331 63.200 0.005 0.000 0.814 148 S HN 0.385 nan 8.310 nan 0.000 0.477 149 G N 0.895 109.734 108.800 0.065 0.000 2.514 149 G HA2 -0.272 3.689 3.960 0.001 0.000 0.217 149 G HA3 -0.272 3.689 3.960 0.001 0.000 0.217 149 G C 1.299 176.262 174.900 0.106 0.000 1.198 149 G CA 1.080 46.220 45.100 0.067 0.000 0.780 149 G HN 0.590 nan 8.290 nan 0.000 0.565 150 Y N 1.126 121.446 120.300 0.033 0.000 2.193 150 Y HA -0.036 4.516 4.550 0.003 0.000 0.285 150 Y C 2.334 178.268 175.900 0.057 0.000 1.166 150 Y CA 1.458 59.583 58.100 0.042 0.000 1.181 150 Y CB -0.188 38.301 38.460 0.048 0.000 0.976 150 Y HN 0.117 nan 8.280 nan 0.000 0.520 151 L N -0.306 120.887 121.223 -0.049 0.000 2.591 151 L HA 0.188 4.529 4.340 0.001 0.000 0.228 151 L C 1.487 178.309 176.870 -0.079 0.000 1.133 151 L CA 0.523 55.291 54.840 -0.121 0.000 0.880 151 L CB -0.687 41.429 42.059 0.094 0.000 1.033 151 L HN 0.444 nan 8.230 nan 0.000 0.450 152 G N 1.592 110.362 108.800 -0.050 0.000 2.314 152 G HA2 -0.298 3.663 3.960 0.001 0.000 0.292 152 G HA3 -0.298 3.663 3.960 0.001 0.000 0.292 152 G C 0.029 174.931 174.900 0.003 0.000 1.059 152 G CA 0.107 45.192 45.100 -0.026 0.000 0.982 152 G HN 0.417 nan 8.290 nan 0.000 0.505 153 R N -1.044 119.474 120.500 0.030 0.000 2.670 153 R HA 0.549 4.890 4.340 0.001 0.000 0.289 153 R C 0.417 176.739 176.300 0.036 0.000 0.965 153 R CA -1.082 55.042 56.100 0.041 0.000 0.899 153 R CB 1.553 31.897 30.300 0.073 0.000 1.173 153 R HN 0.248 nan 8.270 nan 0.000 0.456 154 R N 3.535 124.050 120.500 0.025 0.000 2.351 154 R HA 0.130 4.471 4.340 0.001 0.000 0.318 154 R C -1.896 174.416 176.300 0.020 0.000 1.055 154 R CA -1.331 54.778 56.100 0.015 0.000 0.968 154 R CB 0.529 30.835 30.300 0.010 0.000 0.974 154 R HN 0.306 nan 8.270 nan 0.000 0.439 155 P HA 0.036 nan 4.420 nan 0.000 0.241 155 P C -1.246 176.052 177.300 -0.004 0.000 1.760 155 P CA -0.234 62.861 63.100 -0.010 0.000 1.081 155 P CB -0.072 31.590 31.700 -0.063 0.000 1.975 156 D N -0.091 120.315 120.400 0.012 0.000 2.398 156 D HA 0.018 4.659 4.640 0.001 0.000 0.264 156 D C 0.891 177.201 176.300 0.016 0.000 1.263 156 D CA -0.352 53.653 54.000 0.010 0.000 1.037 156 D CB 0.121 40.927 40.800 0.010 0.000 1.101 156 D HN -0.072 nan 8.370 nan 0.000 0.551 157 D N -0.605 119.803 120.400 0.014 0.000 2.104 157 D HA -0.154 4.487 4.640 0.001 0.000 0.194 157 D C 1.434 177.754 176.300 0.033 0.000 0.994 157 D CA 1.128 55.139 54.000 0.019 0.000 0.830 157 D CB -0.281 40.528 40.800 0.014 0.000 0.959 157 D HN 0.414 nan 8.370 nan 0.000 0.452 158 D N 0.341 120.758 120.400 0.028 0.000 2.116 158 D HA -0.157 4.484 4.640 0.001 0.000 0.193 158 D C 2.227 178.558 176.300 0.051 0.000 0.998 158 D CA 0.598 54.617 54.000 0.030 0.000 0.836 158 D CB -0.248 40.560 40.800 0.013 0.000 0.951 158 D HN 0.159 nan 8.370 nan 0.000 0.449 159 L N 0.994 122.258 121.223 0.068 0.000 2.109 159 L HA -0.036 4.305 4.340 0.001 0.000 0.207 159 L C 2.293 179.305 176.870 0.238 0.000 1.086 159 L CA 1.300 56.221 54.840 0.135 0.000 0.760 159 L CB -0.146 41.994 42.059 0.135 0.000 0.910 159 L HN -0.168 nan 8.230 nan 0.000 0.437 160 R N -0.786 119.793 120.500 0.130 0.000 2.096 160 R HA -0.168 4.173 4.340 0.001 0.000 0.235 160 R C 2.418 178.804 176.300 0.142 0.000 1.127 160 R CA 1.555 57.716 56.100 0.102 0.000 0.968 160 R CB -0.428 29.886 30.300 0.023 0.000 0.861 160 R HN 0.350 nan 8.270 nan 0.000 0.440 161 R N 0.747 121.313 120.500 0.110 0.000 2.081 161 R HA -0.106 4.235 4.340 0.001 0.000 0.235 161 R C 2.094 178.479 176.300 0.142 0.000 1.131 161 R CA 1.272 57.434 56.100 0.103 0.000 0.960 161 R CB -0.168 30.175 30.300 0.072 0.000 0.856 161 R HN 0.037 nan 8.270 nan 0.000 0.436 162 V N 0.646 120.647 119.914 0.146 0.000 2.332 162 V HA -0.262 3.859 4.120 0.001 0.000 0.248 162 V C 2.007 178.185 176.094 0.141 0.000 1.055 162 V CA 1.905 64.285 62.300 0.134 0.000 1.038 162 V CB -0.542 31.245 31.823 -0.061 0.000 0.651 162 V HN 0.272 nan 8.190 nan 0.000 0.450 163 F N -0.857 119.123 119.950 0.050 0.000 2.128 163 F HA -0.124 4.403 4.527 0.000 0.000 0.295 163 F C 2.119 177.943 175.800 0.041 0.000 1.100 163 F CA 1.709 59.735 58.000 0.043 0.000 1.260 163 F CB -0.389 38.624 39.000 0.022 0.000 1.009 163 F HN 0.092 nan 8.300 nan 0.000 0.476 164 L N -0.124 121.250 121.223 0.251 0.000 2.012 164 L HA -0.197 4.144 4.340 0.001 0.000 0.210 164 L C 2.211 179.129 176.870 0.081 0.000 1.073 164 L CA 1.622 56.540 54.840 0.130 0.000 0.748 164 L CB -0.938 41.174 42.059 0.089 0.000 0.891 164 L HN -0.022 nan 8.230 nan 0.000 0.431 165 V N 0.172 120.132 119.914 0.077 0.000 2.255 165 V HA -0.336 3.784 4.120 0.001 0.000 0.247 165 V C 2.822 178.901 176.094 -0.026 0.000 1.051 165 V CA 1.840 64.142 62.300 0.004 0.000 1.018 165 V CB -1.453 30.360 31.823 -0.016 0.000 0.641 165 V HN 0.651 nan 8.190 nan 0.000 0.445 166 A N -0.415 122.435 122.820 0.050 0.000 1.883 166 A HA -0.185 4.136 4.320 0.001 0.000 0.217 166 A C 2.389 179.983 177.584 0.017 0.000 1.186 166 A CA 2.289 54.345 52.037 0.032 0.000 0.624 166 A CB -0.748 18.269 19.000 0.029 0.000 0.822 166 A HN 0.344 nan 8.150 nan 0.000 0.444 167 V N -0.002 119.940 119.914 0.047 0.000 2.358 167 V HA -0.183 3.938 4.120 0.001 0.000 0.246 167 V C 2.563 178.654 176.094 -0.005 0.000 1.047 167 V CA 1.986 64.306 62.300 0.032 0.000 1.035 167 V CB -0.650 31.215 31.823 0.071 0.000 0.658 167 V HN 0.523 nan 8.190 nan 0.000 0.452 168 E N 0.195 120.394 120.200 -0.001 0.000 2.077 168 E HA -0.207 4.144 4.350 0.001 0.000 0.193 168 E C 2.472 179.057 176.600 -0.025 0.000 0.989 168 E CA 1.954 58.344 56.400 -0.016 0.000 0.800 168 E CB -0.378 29.313 29.700 -0.015 0.000 0.746 168 E HN 0.722 nan 8.360 nan 0.000 0.452 169 T N -0.467 114.065 114.554 -0.037 0.000 2.857 169 T HA 0.024 4.375 4.350 0.001 0.000 0.266 169 T C 2.026 176.721 174.700 -0.008 0.000 1.048 169 T CA 1.411 63.487 62.100 -0.040 0.000 1.139 169 T CB -0.019 68.798 68.868 -0.086 0.000 0.874 169 T HN 0.102 nan 8.240 nan 0.000 0.455 170 A N 1.529 124.350 122.820 0.002 0.000 1.902 170 A HA -0.070 4.251 4.320 0.001 0.000 0.217 170 A C 2.206 179.814 177.584 0.039 0.000 1.181 170 A CA 2.073 54.130 52.037 0.033 0.000 0.623 170 A CB -1.211 17.808 19.000 0.031 0.000 0.818 170 A HN 0.620 nan 8.150 nan 0.000 0.443 171 D N -0.988 119.407 120.400 -0.010 0.000 2.104 171 D HA -0.156 4.485 4.640 0.001 0.000 0.194 171 D C 2.032 178.357 176.300 0.042 0.000 0.994 171 D CA 2.043 56.045 54.000 0.003 0.000 0.830 171 D CB -0.415 40.363 40.800 -0.037 0.000 0.959 171 D HN 0.324 nan 8.370 nan 0.000 0.452 172 T N -1.005 113.562 114.554 0.021 0.000 2.867 172 T HA -0.040 4.311 4.350 0.001 0.000 0.268 172 T C 2.067 176.796 174.700 0.048 0.000 1.057 172 T CA 0.886 63.000 62.100 0.023 0.000 1.136 172 T CB -0.195 68.674 68.868 0.003 0.000 0.874 172 T HN 0.111 nan 8.240 nan 0.000 0.466 173 L N 0.156 121.415 121.223 0.059 0.000 2.127 173 L HA 0.050 4.391 4.340 0.001 0.000 0.203 173 L C 2.679 179.627 176.870 0.129 0.000 1.080 173 L CA 0.495 55.381 54.840 0.077 0.000 0.768 173 L CB -0.406 41.690 42.059 0.063 0.000 0.924 173 L HN 0.122 nan 8.230 nan 0.000 0.444 174 V N -0.331 119.685 119.914 0.169 0.000 2.287 174 V HA -0.297 3.824 4.120 0.001 0.000 0.248 174 V C 2.637 178.888 176.094 0.261 0.000 1.053 174 V CA 1.578 64.034 62.300 0.261 0.000 1.027 174 V CB -0.530 31.484 31.823 0.319 0.000 0.646 174 V HN 0.470 nan 8.190 nan 0.000 0.447 175 Q N -0.725 119.163 119.800 0.146 0.000 2.061 175 Q HA -0.216 4.125 4.340 0.001 0.000 0.204 175 Q C 2.278 178.361 176.000 0.139 0.000 0.984 175 Q CA 1.710 57.575 55.803 0.103 0.000 0.846 175 Q CB -0.839 27.924 28.738 0.042 0.000 0.902 175 Q HN 0.564 nan 8.270 nan 0.000 0.421 176 L N 0.817 122.105 121.223 0.109 0.000 2.021 176 L HA -0.212 4.129 4.340 0.001 0.000 0.215 176 L C 2.151 179.086 176.870 0.107 0.000 1.074 176 L CA 2.455 57.348 54.840 0.088 0.000 0.760 176 L CB -0.926 41.170 42.059 0.061 0.000 0.889 176 L HN 0.179 nan 8.230 nan 0.000 0.433 177 A N -1.479 121.432 122.820 0.151 0.000 1.933 177 A HA -0.184 4.137 4.320 0.001 0.000 0.218 177 A C 2.014 179.600 177.584 0.002 0.000 1.175 177 A CA 1.869 53.953 52.037 0.077 0.000 0.628 177 A CB -0.993 18.060 19.000 0.089 0.000 0.814 177 A HN 0.497 nan 8.150 nan 0.000 0.444 178 F N -0.544 119.410 119.950 0.006 0.000 2.615 178 F HA 0.110 4.636 4.527 -0.000 0.000 0.297 178 F C 2.434 178.231 175.800 -0.005 0.000 1.124 178 F CA 0.639 58.637 58.000 -0.004 0.000 1.451 178 F CB -0.016 38.978 39.000 -0.010 0.000 1.103 178 F HN 0.107 nan 8.300 nan 0.000 0.569 179 R N -0.725 119.862 120.500 0.144 0.000 2.127 179 R HA -0.004 4.337 4.340 0.001 0.000 0.217 179 R C 2.106 178.425 176.300 0.032 0.000 1.074 179 R CA 0.849 56.994 56.100 0.075 0.000 0.991 179 R CB -0.440 29.895 30.300 0.058 0.000 0.895 179 R HN 0.151 nan 8.270 nan 0.000 0.450 180 V N 0.796 120.719 119.914 0.015 0.000 2.379 180 V HA -0.009 4.111 4.120 0.001 0.000 0.245 180 V C 0.827 176.897 176.094 -0.040 0.000 1.044 180 V CA 1.378 63.670 62.300 -0.012 0.000 1.036 180 V CB -0.019 31.795 31.823 -0.015 0.000 0.664 180 V HN 0.322 nan 8.190 nan 0.000 0.453 181 A N -1.249 121.522 122.820 -0.082 0.000 2.455 181 A HA 0.688 5.008 4.320 0.001 0.000 0.300 181 A C -2.357 175.132 177.584 -0.160 0.000 1.040 181 A CA -1.043 50.928 52.037 -0.109 0.000 0.697 181 A CB 1.265 20.187 19.000 -0.129 0.000 1.265 181 A HN 0.113 nan 8.150 nan 0.000 0.407 182 P HA -0.089 nan 4.420 nan 0.000 0.221 182 P C 0.101 177.357 177.300 -0.074 0.000 1.145 182 P CA 1.608 64.691 63.100 -0.028 0.000 0.795 182 P CB 0.208 31.907 31.700 -0.002 0.000 0.775 183 D N -1.798 118.460 120.400 -0.237 0.000 2.363 183 D HA 0.362 5.003 4.640 0.001 0.000 0.214 183 D C 0.244 176.037 176.300 -0.846 0.000 1.093 183 D CA 0.191 54.017 54.000 -0.289 0.000 0.837 183 D CB -0.003 40.713 40.800 -0.141 0.000 0.948 183 D HN -0.001 nan 8.370 nan 0.000 0.507 184 G N 1.997 110.013 108.800 -1.307 0.000 3.391 184 G HA2 -0.199 3.761 3.960 0.001 0.000 0.683 184 G HA3 -0.199 3.761 3.960 0.001 0.000 0.683 184 G C -0.698 173.874 174.900 -0.546 0.000 1.071 184 G CA -0.972 43.237 45.100 -1.484 0.000 0.904 184 G HN 0.196 nan 8.290 nan 0.000 0.452 185 D N 1.281 121.483 120.400 -0.329 0.000 2.472 185 D HA 0.280 4.920 4.640 0.001 0.000 0.248 185 D C 1.508 177.741 176.300 -0.111 0.000 1.174 185 D CA 0.005 53.907 54.000 -0.164 0.000 0.883 185 D CB 0.711 41.453 40.800 -0.096 0.000 1.149 185 D HN 0.318 nan 8.370 nan 0.000 0.488 186 E N 3.159 123.307 120.200 -0.087 0.000 2.110 186 E HA -0.159 4.192 4.350 0.001 0.000 0.193 186 E C 1.453 178.042 176.600 -0.019 0.000 0.988 186 E CA 1.061 57.433 56.400 -0.046 0.000 0.804 186 E CB 0.128 29.805 29.700 -0.039 0.000 0.745 186 E HN 0.555 nan 8.360 nan 0.000 0.458 187 K N 0.138 120.526 120.400 -0.020 0.000 2.057 187 K HA -0.056 4.264 4.320 0.001 0.000 0.206 187 K C 2.111 178.714 176.600 0.005 0.000 1.050 187 K CA 0.801 57.085 56.287 -0.005 0.000 0.935 187 K CB -0.021 32.475 32.500 -0.007 0.000 0.715 187 K HN 0.076 nan 8.250 nan 0.000 0.439 188 I N 1.464 122.035 120.570 0.001 0.000 2.179 188 I HA -0.265 3.906 4.170 0.001 0.000 0.242 188 I C 2.295 178.435 176.117 0.037 0.000 1.088 188 I CA 1.550 62.861 61.300 0.018 0.000 1.357 188 I CB -0.957 37.055 38.000 0.019 0.000 1.051 188 I HN 0.159 nan 8.210 nan 0.000 0.409 189 I N 0.643 121.235 120.570 0.038 0.000 2.163 189 I HA -0.287 3.884 4.170 0.001 0.000 0.243 189 I C 2.580 178.734 176.117 0.062 0.000 1.085 189 I CA 1.356 62.695 61.300 0.066 0.000 1.347 189 I CB -0.401 37.637 38.000 0.064 0.000 1.044 189 I HN 0.201 nan 8.210 nan 0.000 0.408 190 E N 0.653 120.878 120.200 0.043 0.000 2.077 190 E HA -0.205 4.146 4.350 0.001 0.000 0.193 190 E C 2.068 178.695 176.600 0.045 0.000 0.989 190 E CA 1.023 57.448 56.400 0.042 0.000 0.800 190 E CB -0.378 29.339 29.700 0.029 0.000 0.746 190 E HN 0.445 nan 8.360 nan 0.000 0.452 191 E N 0.797 121.020 120.200 0.038 0.000 2.070 191 E HA -0.177 4.174 4.350 0.001 0.000 0.197 191 E C 2.017 178.645 176.600 0.047 0.000 1.004 191 E CA 1.263 57.686 56.400 0.038 0.000 0.805 191 E CB -0.417 29.299 29.700 0.028 0.000 0.744 191 E HN 0.253 nan 8.360 nan 0.000 0.451 192 A N 1.277 124.130 122.820 0.055 0.000 1.902 192 A HA -0.211 4.110 4.320 0.001 0.000 0.217 192 A C 2.251 179.882 177.584 0.078 0.000 1.181 192 A CA 1.772 53.847 52.037 0.064 0.000 0.623 192 A CB -0.509 18.540 19.000 0.080 0.000 0.818 192 A HN 0.142 nan 8.150 nan 0.000 0.443 193 R N -0.668 119.883 120.500 0.086 0.000 2.073 193 R HA -0.147 4.193 4.340 0.001 0.000 0.234 193 R C 2.092 178.455 176.300 0.106 0.000 1.134 193 R CA 1.583 57.743 56.100 0.101 0.000 0.952 193 R CB -0.192 30.164 30.300 0.093 0.000 0.850 193 R HN 0.466 nan 8.270 nan 0.000 0.433 194 E N 0.928 121.179 120.200 0.085 0.000 2.038 194 E HA -0.239 4.112 4.350 0.001 0.000 0.195 194 E C 2.023 178.676 176.600 0.088 0.000 1.000 194 E CA 1.122 57.573 56.400 0.085 0.000 0.803 194 E CB -0.528 29.209 29.700 0.062 0.000 0.750 194 E HN 0.344 nan 8.360 nan 0.000 0.448 195 L N 0.638 121.902 121.223 0.068 0.000 1.978 195 L HA -0.254 4.087 4.340 0.001 0.000 0.218 195 L C 2.472 179.391 176.870 0.083 0.000 1.075 195 L CA 1.532 56.406 54.840 0.057 0.000 0.767 195 L CB -0.325 41.750 42.059 0.027 0.000 0.890 195 L HN 0.114 nan 8.230 nan 0.000 0.434 196 L N -0.804 120.473 121.223 0.091 0.000 2.083 196 L HA -0.196 4.145 4.340 0.001 0.000 0.209 196 L C 2.865 179.797 176.870 0.104 0.000 1.083 196 L CA 1.192 56.098 54.840 0.110 0.000 0.752 196 L CB -0.615 41.504 42.059 0.100 0.000 0.899 196 L HN 0.259 nan 8.230 nan 0.000 0.433 197 R N 0.069 120.673 120.500 0.173 0.000 2.081 197 R HA -0.152 4.189 4.340 0.001 0.000 0.235 197 R C 2.435 178.844 176.300 0.182 0.000 1.131 197 R CA 1.427 57.705 56.100 0.296 0.000 0.960 197 R CB -0.584 29.916 30.300 0.333 0.000 0.856 197 R HN 0.372 nan 8.270 nan 0.000 0.436 198 A N 0.739 123.640 122.820 0.135 0.000 1.877 198 A HA -0.232 4.089 4.320 0.001 0.000 0.216 198 A C 2.033 179.654 177.584 0.062 0.000 1.186 198 A CA 1.342 53.440 52.037 0.101 0.000 0.620 198 A CB -0.774 18.280 19.000 0.091 0.000 0.822 198 A HN 0.437 nan 8.150 nan 0.000 0.443 199 Y N 0.671 120.919 120.300 -0.087 0.000 2.114 199 Y HA -0.154 4.397 4.550 0.001 0.000 0.284 199 Y C 1.976 177.725 175.900 -0.252 0.000 1.143 199 Y CA 1.825 59.843 58.100 -0.137 0.000 1.135 199 Y CB -0.505 37.881 38.460 -0.124 0.000 0.980 199 Y HN 0.205 nan 8.280 nan 0.000 0.499 200 L N -0.519 120.368 121.223 -0.560 0.000 2.046 200 L HA -0.136 4.205 4.340 0.001 0.000 0.208 200 L C 2.731 179.033 176.870 -0.947 0.000 1.077 200 L CA 1.238 55.476 54.840 -1.004 0.000 0.747 200 L CB -1.362 39.879 42.059 -1.364 0.000 0.896 200 L HN 0.403 nan 8.230 nan 0.000 0.432 201 G N -0.176 108.275 108.800 -0.582 0.000 2.440 201 G HA2 -0.296 3.665 3.960 0.001 0.000 0.218 201 G HA3 -0.296 3.665 3.960 0.001 0.000 0.218 201 G C 1.777 176.617 174.900 -0.100 0.000 1.154 201 G CA 0.767 45.831 45.100 -0.059 0.000 0.767 201 G HN 0.255 nan 8.290 nan 0.000 0.552 202 R N 0.055 120.469 120.500 -0.142 0.000 2.062 202 R HA -0.042 4.299 4.340 0.001 0.000 0.231 202 R C 2.739 178.929 176.300 -0.184 0.000 1.136 202 R CA 1.962 57.995 56.100 -0.111 0.000 0.948 202 R CB -0.292 29.976 30.300 -0.053 0.000 0.845 202 R HN 0.399 nan 8.270 nan 0.000 0.430 203 V N -1.215 118.490 119.914 -0.349 0.000 3.174 203 V HA 0.164 4.285 4.120 0.001 0.000 0.254 203 V C 0.549 176.458 176.094 -0.308 0.000 1.120 203 V CA 0.091 62.184 62.300 -0.344 0.000 1.114 203 V CB -0.071 31.453 31.823 -0.499 0.000 0.756 203 V HN -0.023 nan 8.190 nan 0.000 0.467 204 L N 3.560 124.560 121.223 -0.372 0.000 2.325 204 L HA 0.417 4.758 4.340 0.001 0.000 0.284 204 L C 0.290 177.083 176.870 -0.128 0.000 1.089 204 L CA -0.078 54.594 54.840 -0.280 0.000 0.836 204 L CB 0.093 41.891 42.059 -0.434 0.000 1.184 204 L HN 0.653 nan 8.230 nan 0.000 0.444 205 D N 0.000 120.353 120.400 -0.079 0.000 6.856 205 D HA 0.000 4.641 4.640 0.001 0.000 0.175 205 D CA 0.000 53.982 54.000 -0.030 0.000 0.868 205 D CB 0.000 40.784 40.800 -0.027 0.000 0.688 205 D HN 0.000 nan 8.370 nan 0.000 0.683