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 3fp9_1_E DATA FIRST_RESID 98 DATA SEQUENCE PSGYGVLLAT HDDDTVDVFT SGRKMRLTCS PNIDAASLKK GQTVRLNEAL DATA SEQUENCE TVVEAGTFEA VGEISTLREI LADGHRALVV GHADEERVVW LADPLIXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXLRPG DSLLVDTKAG YAFERIPKAE VEDLVLEELV 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 98 P HA 0.000 nan 4.420 nan 0.000 0.216 98 P C 0.000 177.265 177.300 -0.059 0.000 1.155 98 P CA 0.000 63.081 63.100 -0.031 0.000 0.800 98 P CB 0.000 31.689 31.700 -0.019 0.000 0.726 99 S N -0.442 115.208 115.700 -0.084 0.000 2.568 99 S HA 0.898 5.369 4.470 0.001 0.000 0.302 99 S C 0.155 174.645 174.600 -0.184 0.000 1.082 99 S CA -0.327 57.774 58.200 -0.166 0.000 1.009 99 S CB 2.237 65.274 63.200 -0.272 0.000 1.069 99 S HN 0.841 nan 8.310 nan 0.000 0.500 100 G N -0.179 108.486 108.800 -0.226 0.000 2.705 100 G HA2 0.739 4.699 3.960 0.001 0.000 0.299 100 G HA3 0.739 4.699 3.960 0.001 0.000 0.299 100 G C -1.787 172.882 174.900 -0.385 0.000 1.315 100 G CA -0.545 44.461 45.100 -0.157 0.000 1.045 100 G HN 0.542 nan 8.290 nan 0.000 0.517 101 Y N -2.125 118.165 120.300 -0.018 0.000 2.615 101 Y HA 0.663 5.214 4.550 0.000 0.000 0.341 101 Y C 0.603 176.500 175.900 -0.004 0.000 1.089 101 Y CA -0.177 57.913 58.100 -0.018 0.000 1.049 101 Y CB 2.626 41.072 38.460 -0.023 0.000 1.296 101 Y HN 0.917 nan 8.280 nan 0.000 0.470 102 G N -0.165 108.740 108.800 0.174 0.000 2.687 102 G HA2 0.575 4.535 3.960 0.001 0.000 0.291 102 G HA3 0.575 4.535 3.960 0.001 0.000 0.291 102 G C -2.248 172.731 174.900 0.131 0.000 1.420 102 G CA -0.803 44.378 45.100 0.136 0.000 0.796 102 G HN 0.401 nan 8.290 nan 0.000 0.485 103 V N 0.721 120.731 119.914 0.161 0.000 2.398 103 V HA 0.404 4.524 4.120 0.001 0.000 0.286 103 V C -0.074 176.048 176.094 0.046 0.000 1.026 103 V CA -0.671 61.693 62.300 0.107 0.000 0.868 103 V CB 1.337 33.276 31.823 0.193 0.000 0.982 103 V HN 0.685 nan 8.190 nan 0.000 0.443 104 L N 5.535 126.733 121.223 -0.042 0.000 2.418 104 L HA 0.256 4.596 4.340 0.001 0.000 0.274 104 L C 0.656 177.454 176.870 -0.120 0.000 1.135 104 L CA 0.877 55.683 54.840 -0.057 0.000 0.870 104 L CB 0.365 42.381 42.059 -0.072 0.000 1.154 104 L HN 0.619 nan 8.230 nan 0.000 0.462 105 L N 4.922 126.128 121.223 -0.027 0.000 2.362 105 L HA 0.555 4.896 4.340 0.001 0.000 0.204 105 L C 0.609 177.411 176.870 -0.113 0.000 1.060 105 L CA 0.474 55.325 54.840 0.018 0.000 0.827 105 L CB -0.196 41.948 42.059 0.142 0.000 1.027 105 L HN 0.770 nan 8.230 nan 0.000 0.474 106 A N -0.477 122.275 122.820 -0.114 0.000 2.597 106 A HA 0.583 4.903 4.320 0.001 0.000 0.292 106 A C -0.731 176.764 177.584 -0.149 0.000 1.057 106 A CA -0.322 51.593 52.037 -0.203 0.000 0.674 106 A CB 0.937 19.756 19.000 -0.303 0.000 1.278 106 A HN 0.044 nan 8.150 nan 0.000 0.416 107 T N -0.995 113.443 114.554 -0.193 0.000 2.940 107 T HA 0.809 5.160 4.350 0.001 0.000 0.288 107 T C -0.391 174.153 174.700 -0.260 0.000 1.033 107 T CA -0.432 61.600 62.100 -0.114 0.000 1.033 107 T CB 1.164 69.992 68.868 -0.065 0.000 1.079 107 T HN 0.684 nan 8.240 nan 0.000 0.496 108 H N 0.076 119.129 119.070 -0.028 0.000 2.651 108 H HA 0.416 4.973 4.556 0.001 0.000 0.353 108 H C 0.668 175.987 175.328 -0.016 0.000 1.178 108 H CA -0.613 55.423 56.048 -0.020 0.000 1.224 108 H CB 1.279 31.033 29.762 -0.013 0.000 1.702 108 H HN 0.808 nan 8.280 nan 0.000 0.550 109 D N -0.115 120.344 120.400 0.099 0.000 2.349 109 D HA -0.117 4.524 4.640 0.001 0.000 0.224 109 D C 0.395 176.725 176.300 0.049 0.000 1.029 109 D CA 0.186 54.216 54.000 0.050 0.000 0.879 109 D CB -0.091 40.724 40.800 0.027 0.000 0.906 109 D HN 0.650 nan 8.370 nan 0.000 0.528 110 D N -0.327 120.115 120.400 0.069 0.000 2.328 110 D HA -0.028 4.612 4.640 0.001 0.000 0.221 110 D C -0.017 176.301 176.300 0.030 0.000 1.072 110 D CA -0.186 53.836 54.000 0.036 0.000 0.850 110 D CB -0.195 40.617 40.800 0.020 0.000 0.922 110 D HN -0.096 nan 8.370 nan 0.000 0.516 111 D N -0.469 119.957 120.400 0.043 0.000 3.077 111 D HA -0.148 4.493 4.640 0.001 0.000 0.212 111 D C -0.025 176.296 176.300 0.034 0.000 1.125 111 D CA 1.446 55.464 54.000 0.031 0.000 0.970 111 D CB -1.927 38.881 40.800 0.013 0.000 1.110 111 D HN 0.581 nan 8.370 nan 0.000 0.419 112 T N -2.432 112.153 114.554 0.052 0.000 2.881 112 T HA 0.685 5.036 4.350 0.001 0.000 0.278 112 T C 0.583 175.358 174.700 0.125 0.000 0.982 112 T CA -0.292 61.831 62.100 0.039 0.000 0.989 112 T CB 2.567 71.415 68.868 -0.033 0.000 1.058 112 T HN 0.251 nan 8.240 nan 0.000 0.529 113 V N -1.780 118.197 119.914 0.106 0.000 2.962 113 V HA 0.663 4.784 4.120 0.001 0.000 0.313 113 V C -1.386 174.795 176.094 0.144 0.000 1.099 113 V CA -1.212 61.176 62.300 0.146 0.000 0.971 113 V CB 2.060 33.915 31.823 0.054 0.000 1.028 113 V HN 0.859 nan 8.190 nan 0.000 0.430 114 D N 1.731 122.238 120.400 0.178 0.000 2.232 114 D HA 0.699 5.340 4.640 0.001 0.000 0.242 114 D C -0.597 175.767 176.300 0.107 0.000 1.093 114 D CA 0.086 54.175 54.000 0.148 0.000 0.845 114 D CB 1.931 42.844 40.800 0.188 0.000 1.124 114 D HN 0.544 nan 8.370 nan 0.000 0.467 115 V N 2.733 122.711 119.914 0.106 0.000 2.760 115 V HA 0.321 4.442 4.120 0.001 0.000 0.309 115 V C -0.868 175.322 176.094 0.160 0.000 1.077 115 V CA -0.984 61.381 62.300 0.109 0.000 0.910 115 V CB 2.245 34.100 31.823 0.053 0.000 1.008 115 V HN 0.369 nan 8.190 nan 0.000 0.424 116 F N 3.532 123.528 119.950 0.078 0.000 2.371 116 F HA 0.693 5.221 4.527 0.001 0.000 0.363 116 F C 0.211 176.061 175.800 0.082 0.000 1.122 116 F CA 0.327 58.386 58.000 0.098 0.000 1.129 116 F CB 1.174 40.260 39.000 0.143 0.000 1.173 116 F HN 0.544 nan 8.300 nan 0.000 0.489 117 T N 2.963 117.355 114.554 -0.270 0.000 2.923 117 T HA 0.339 4.690 4.350 0.001 0.000 0.311 117 T C -0.137 174.412 174.700 -0.253 0.000 1.183 117 T CA -0.310 61.708 62.100 -0.136 0.000 1.020 117 T CB 1.335 70.175 68.868 -0.046 0.000 1.165 117 T HN 0.541 nan 8.240 nan 0.000 0.482 118 S N 1.884 117.507 115.700 -0.129 0.000 3.549 118 S HA -0.163 4.307 4.470 0.001 0.000 0.366 118 S C 1.267 175.753 174.600 -0.190 0.000 1.012 118 S CA 1.784 59.916 58.200 -0.113 0.000 1.141 118 S CB -1.728 61.420 63.200 -0.088 0.000 0.910 118 S HN 2.185 nan 8.310 nan 0.000 0.471 119 G N 0.429 109.058 108.800 -0.284 0.000 2.148 119 G HA2 -0.344 3.617 3.960 0.001 0.000 0.254 119 G HA3 -0.344 3.617 3.960 0.001 0.000 0.254 119 G C -0.128 174.453 174.900 -0.531 0.000 0.981 119 G CA 0.730 45.693 45.100 -0.228 0.000 0.670 119 G HN 1.200 nan 8.290 nan 0.000 0.528 120 R N -1.586 118.299 120.500 -1.025 0.000 2.734 120 R HA 0.695 5.035 4.340 0.001 0.000 0.271 120 R C -0.848 175.096 176.300 -0.594 0.000 1.021 120 R CA -1.119 54.585 56.100 -0.659 0.000 0.893 120 R CB 1.052 31.222 30.300 -0.216 0.000 1.244 120 R HN 0.106 nan 8.270 nan 0.000 0.464 121 K N 2.128 122.486 120.400 -0.070 0.000 2.258 121 K HA 0.336 4.657 4.320 0.001 0.000 0.284 121 K C -0.894 175.726 176.600 0.032 0.000 1.051 121 K CA -0.127 56.230 56.287 0.116 0.000 0.923 121 K CB 0.778 33.431 32.500 0.256 0.000 1.046 121 K HN 0.543 nan 8.250 nan 0.000 0.474 122 M N 3.277 122.893 119.600 0.026 0.000 2.518 122 M HA 0.351 4.831 4.480 0.001 0.000 0.300 122 M C -0.636 175.677 176.300 0.022 0.000 1.175 122 M CA -0.959 54.344 55.300 0.004 0.000 0.890 122 M CB 2.498 35.079 32.600 -0.031 0.000 1.710 122 M HN 0.440 nan 8.290 nan 0.000 0.453 123 R N 2.269 122.768 120.500 -0.002 0.000 2.229 123 R HA 0.739 5.080 4.340 0.001 0.000 0.328 123 R C -1.700 174.583 176.300 -0.030 0.000 1.009 123 R CA -0.124 55.962 56.100 -0.024 0.000 0.864 123 R CB 0.714 30.960 30.300 -0.089 0.000 1.085 123 R HN 0.682 nan 8.270 nan 0.000 0.453 124 L N 2.378 123.591 121.223 -0.016 0.000 2.301 124 L HA 0.567 4.907 4.340 0.001 0.000 0.264 124 L C 0.201 177.061 176.870 -0.018 0.000 1.016 124 L CA -1.147 53.681 54.840 -0.019 0.000 0.821 124 L CB 2.342 44.392 42.059 -0.014 0.000 1.346 124 L HN 0.716 nan 8.230 nan 0.000 0.429 125 T N -2.306 112.235 114.554 -0.022 0.000 2.934 125 T HA 0.543 4.894 4.350 0.001 0.000 0.283 125 T C -0.227 174.462 174.700 -0.018 0.000 1.005 125 T CA -0.619 61.470 62.100 -0.019 0.000 1.041 125 T CB 1.374 70.228 68.868 -0.022 0.000 1.042 125 T HN 0.544 nan 8.240 nan 0.000 0.505 126 C N 2.302 121.594 119.300 -0.015 0.000 2.358 126 C HA 0.812 5.273 4.460 0.001 0.000 0.354 126 C C 1.209 176.187 174.990 -0.020 0.000 1.183 126 C CA -0.784 58.223 59.018 -0.018 0.000 2.150 126 C CB 1.071 28.803 27.740 -0.013 0.000 2.361 126 C HN 1.141 nan 8.230 nan 0.000 0.535 127 S N 1.519 117.205 115.700 -0.023 0.000 2.614 127 S HA 0.262 4.732 4.470 0.001 0.000 0.265 127 S C -1.905 172.684 174.600 -0.018 0.000 1.303 127 S CA -0.555 57.632 58.200 -0.022 0.000 1.000 127 S CB 0.505 63.689 63.200 -0.027 0.000 0.935 127 S HN 0.584 nan 8.310 nan 0.000 0.551 128 P HA -0.079 nan 4.420 nan 0.000 0.218 128 P C 0.916 178.208 177.300 -0.012 0.000 1.148 128 P CA 1.019 64.111 63.100 -0.012 0.000 0.822 128 P CB -0.149 31.544 31.700 -0.012 0.000 0.784 129 N N -0.552 118.139 118.700 -0.014 0.000 2.334 129 N HA -0.110 4.630 4.740 0.001 0.000 0.187 129 N C 0.528 176.030 175.510 -0.014 0.000 1.016 129 N CA 0.941 53.983 53.050 -0.014 0.000 0.879 129 N CB -0.458 38.019 38.487 -0.017 0.000 0.965 129 N HN 0.201 nan 8.380 nan 0.000 0.438 130 I N 1.653 122.214 120.570 -0.016 0.000 2.315 130 I HA 0.064 4.235 4.170 0.001 0.000 0.291 130 I C 0.118 176.228 176.117 -0.012 0.000 1.006 130 I CA -0.982 60.309 61.300 -0.016 0.000 1.265 130 I CB 0.975 38.963 38.000 -0.020 0.000 1.387 130 I HN -0.173 nan 8.210 nan 0.000 0.475 131 D N 5.703 126.097 120.400 -0.011 0.000 2.374 131 D HA 0.313 4.953 4.640 0.001 0.000 0.240 131 D C 1.049 177.344 176.300 -0.009 0.000 1.229 131 D CA -0.106 53.889 54.000 -0.008 0.000 0.895 131 D CB 1.312 42.108 40.800 -0.006 0.000 1.046 131 D HN 0.630 nan 8.370 nan 0.000 0.498 132 A N 3.878 126.694 122.820 -0.007 0.000 1.972 132 A HA -0.075 4.245 4.320 0.001 0.000 0.219 132 A C 2.077 179.655 177.584 -0.010 0.000 1.169 132 A CA 1.638 53.671 52.037 -0.007 0.000 0.635 132 A CB -0.393 18.608 19.000 0.003 0.000 0.810 132 A HN 0.611 nan 8.150 nan 0.000 0.446 133 A N 0.073 122.888 122.820 -0.008 0.000 2.067 133 A HA 0.012 4.332 4.320 0.001 0.000 0.219 133 A C 2.246 179.824 177.584 -0.011 0.000 1.158 133 A CA 1.825 53.855 52.037 -0.011 0.000 0.661 133 A CB -0.618 18.378 19.000 -0.007 0.000 0.801 133 A HN 1.005 nan 8.150 nan 0.000 0.452 134 S N -0.969 114.726 115.700 -0.008 0.000 2.575 134 S HA 0.357 4.828 4.470 0.001 0.000 0.215 134 S C 0.418 175.014 174.600 -0.007 0.000 0.966 134 S CA -0.467 57.730 58.200 -0.005 0.000 0.911 134 S CB -0.539 62.659 63.200 -0.003 0.000 0.780 134 S HN 0.342 nan 8.310 nan 0.000 0.514 135 L N 1.693 122.906 121.223 -0.016 0.000 2.436 135 L HA 0.420 4.760 4.340 0.001 0.000 0.265 135 L C 0.404 177.266 176.870 -0.013 0.000 1.168 135 L CA -0.312 54.513 54.840 -0.025 0.000 0.815 135 L CB 0.661 42.700 42.059 -0.034 0.000 1.109 135 L HN 0.097 nan 8.230 nan 0.000 0.462 136 K N 1.899 122.297 120.400 -0.004 0.000 2.207 136 K HA 0.352 4.672 4.320 0.001 0.000 0.255 136 K C -0.778 175.861 176.600 0.065 0.000 0.941 136 K CA -0.975 55.350 56.287 0.063 0.000 0.825 136 K CB 1.830 34.430 32.500 0.167 0.000 1.119 136 K HN 0.381 nan 8.250 nan 0.000 0.430 137 K N 0.355 120.798 120.400 0.071 0.000 2.472 137 K HA -0.022 4.298 4.320 0.001 0.000 0.280 137 K C 0.909 177.554 176.600 0.075 0.000 1.028 137 K CA 1.131 57.448 56.287 0.051 0.000 1.045 137 K CB 0.245 32.804 32.500 0.099 0.000 0.902 137 K HN 0.939 nan 8.250 nan 0.000 0.478 138 G N 1.953 110.547 108.800 -0.344 0.000 2.176 138 G HA2 -0.332 3.628 3.960 0.001 0.000 0.253 138 G HA3 -0.332 3.628 3.960 0.001 0.000 0.253 138 G C 0.096 175.071 174.900 0.126 0.000 0.979 138 G CA 0.126 44.958 45.100 -0.448 0.000 0.641 138 G HN 0.625 nan 8.290 nan 0.000 0.530 139 Q N 1.287 121.051 119.800 -0.060 0.000 2.337 139 Q HA 0.463 4.803 4.340 0.001 0.000 0.270 139 Q C 0.215 176.078 176.000 -0.228 0.000 1.002 139 Q CA 0.348 55.899 55.803 -0.420 0.000 0.888 139 Q CB 0.328 28.838 28.738 -0.379 0.000 1.222 139 Q HN 0.251 nan 8.270 nan 0.000 0.400 140 T N 3.605 118.004 114.554 -0.258 0.000 2.888 140 T HA 0.291 4.641 4.350 0.001 0.000 0.301 140 T C -0.345 174.331 174.700 -0.041 0.000 1.001 140 T CA -0.410 61.632 62.100 -0.097 0.000 1.147 140 T CB 0.331 69.133 68.868 -0.110 0.000 0.931 140 T HN 0.474 nan 8.240 nan 0.000 0.541 141 V N 1.987 121.922 119.914 0.034 0.000 2.715 141 V HA 0.697 4.818 4.120 0.001 0.000 0.310 141 V C -0.123 176.004 176.094 0.055 0.000 1.054 141 V CA -1.480 60.837 62.300 0.028 0.000 0.928 141 V CB 1.733 33.548 31.823 -0.014 0.000 1.007 141 V HN 0.791 nan 8.190 nan 0.000 0.437 142 R N 2.856 123.318 120.500 -0.064 0.000 2.368 142 R HA 0.749 5.089 4.340 0.001 0.000 0.302 142 R C -1.211 174.933 176.300 -0.261 0.000 1.002 142 R CA -0.629 55.248 56.100 -0.371 0.000 0.929 142 R CB 1.146 31.217 30.300 -0.382 0.000 1.073 142 R HN 0.890 nan 8.270 nan 0.000 0.464 143 L N 4.075 125.111 121.223 -0.312 0.000 2.346 143 L HA 0.409 4.750 4.340 0.001 0.000 0.276 143 L C -0.067 176.694 176.870 -0.181 0.000 1.006 143 L CA -1.327 53.402 54.840 -0.185 0.000 0.817 143 L CB 1.678 43.655 42.059 -0.137 0.000 1.272 143 L HN 0.781 nan 8.230 nan 0.000 0.421 144 N N 0.810 119.436 118.700 -0.123 0.000 2.364 144 N HA 0.057 4.798 4.740 0.001 0.000 0.264 144 N C 0.484 175.947 175.510 -0.079 0.000 1.263 144 N CA -0.370 52.621 53.050 -0.099 0.000 0.959 144 N CB 0.406 38.848 38.487 -0.075 0.000 1.204 144 N HN 0.559 nan 8.380 nan 0.000 0.550 145 E N -1.027 119.135 120.200 -0.063 0.000 2.209 145 E HA -0.154 4.197 4.350 0.001 0.000 0.196 145 E C 1.040 177.614 176.600 -0.044 0.000 0.993 145 E CA 1.479 57.849 56.400 -0.050 0.000 0.819 145 E CB -0.258 29.418 29.700 -0.039 0.000 0.745 145 E HN 0.710 nan 8.360 nan 0.000 0.477 146 A N 0.484 123.278 122.820 -0.044 0.000 2.238 146 A HA 0.102 4.422 4.320 0.001 0.000 0.208 146 A C 1.142 178.701 177.584 -0.041 0.000 1.177 146 A CA 0.048 52.063 52.037 -0.038 0.000 0.804 146 A CB -0.322 18.658 19.000 -0.034 0.000 0.823 146 A HN 0.321 nan 8.150 nan 0.000 0.482 147 L N -1.148 120.045 121.223 -0.050 0.000 4.291 147 L HA -0.182 4.159 4.340 0.001 0.000 0.413 147 L C -0.038 176.803 176.870 -0.048 0.000 1.162 147 L CA 0.340 55.149 54.840 -0.052 0.000 0.961 147 L CB -2.871 39.161 42.059 -0.045 0.000 2.095 147 L HN 0.312 nan 8.230 nan 0.000 0.838 148 T N 0.433 114.958 114.554 -0.049 0.000 2.907 148 T HA 0.388 4.739 4.350 0.001 0.000 0.298 148 T C 0.646 175.313 174.700 -0.055 0.000 1.017 148 T CA -0.423 61.650 62.100 -0.045 0.000 1.118 148 T CB 2.046 70.889 68.868 -0.042 0.000 0.948 148 T HN 0.041 nan 8.240 nan 0.000 0.531 149 V N 4.709 124.595 119.914 -0.046 0.000 2.439 149 V HA 0.107 4.227 4.120 0.001 0.000 0.271 149 V C 1.262 177.326 176.094 -0.051 0.000 1.040 149 V CA 0.054 62.324 62.300 -0.051 0.000 1.002 149 V CB 0.567 32.370 31.823 -0.034 0.000 1.000 149 V HN 0.898 nan 8.190 nan 0.000 0.477 150 V N 1.380 121.254 119.914 -0.066 0.000 3.604 150 V HA 0.486 4.607 4.120 0.001 0.000 0.277 150 V C 0.381 176.444 176.094 -0.052 0.000 1.399 150 V CA 0.249 62.514 62.300 -0.058 0.000 1.034 150 V CB 0.172 31.954 31.823 -0.068 0.000 0.824 150 V HN 0.791 nan 8.190 nan 0.000 0.439 151 E N 0.023 120.190 120.200 -0.055 0.000 2.363 151 E HA 0.711 5.061 4.350 0.001 0.000 0.281 151 E C -1.122 175.460 176.600 -0.030 0.000 0.953 151 E CA -0.225 56.153 56.400 -0.038 0.000 0.778 151 E CB 2.359 32.040 29.700 -0.032 0.000 1.220 151 E HN 0.461 nan 8.360 nan 0.000 0.431 152 A N 1.943 124.745 122.820 -0.030 0.000 2.306 152 A HA 0.896 5.217 4.320 0.001 0.000 0.330 152 A C 0.062 177.617 177.584 -0.049 0.000 1.146 152 A CA 0.308 52.317 52.037 -0.047 0.000 0.827 152 A CB 1.508 20.472 19.000 -0.060 0.000 1.178 152 A HN 0.640 nan 8.150 nan 0.000 0.490 153 G N -0.895 107.849 108.800 -0.093 0.000 3.247 153 G HA2 0.579 4.540 3.960 0.001 0.000 0.199 153 G HA3 0.579 4.540 3.960 0.001 0.000 0.199 153 G C 0.427 175.196 174.900 -0.217 0.000 1.172 153 G CA 0.564 45.600 45.100 -0.106 0.000 0.844 153 G HN 1.109 nan 8.290 nan 0.000 0.619 154 T N -2.023 112.396 114.554 -0.224 0.000 3.485 154 T HA 0.660 5.010 4.350 0.001 0.000 0.237 154 T C -0.379 173.948 174.700 -0.622 0.000 0.947 154 T CA -0.102 61.818 62.100 -0.300 0.000 1.490 154 T CB 0.227 69.071 68.868 -0.039 0.000 2.655 154 T HN 0.193 nan 8.240 nan 0.000 0.416 155 F N 0.725 120.642 119.950 -0.055 0.000 2.599 155 F HA 0.459 4.987 4.527 0.001 0.000 0.311 155 F C 0.087 175.714 175.800 -0.287 0.000 1.076 155 F CA -1.206 56.736 58.000 -0.095 0.000 0.937 155 F CB 1.620 40.651 39.000 0.052 0.000 1.282 155 F HN 0.467 nan 8.300 nan 0.000 0.460 156 E N 0.756 120.666 120.200 -0.482 0.000 2.568 156 E HA 0.195 4.545 4.350 0.001 0.000 0.262 156 E C 0.045 176.421 176.600 -0.372 0.000 0.961 156 E CA 0.441 56.476 56.400 -0.609 0.000 0.945 156 E CB 0.721 29.750 29.700 -1.119 0.000 0.924 156 E HN 0.724 nan 8.360 nan 0.000 0.467 157 A N 3.095 125.790 122.820 -0.207 0.000 2.456 157 A HA 0.181 4.501 4.320 0.001 0.000 0.237 157 A C 0.200 177.745 177.584 -0.065 0.000 1.217 157 A CA -0.087 51.894 52.037 -0.094 0.000 0.962 157 A CB 0.570 19.537 19.000 -0.056 0.000 1.079 157 A HN 0.343 nan 8.150 nan 0.000 0.536 158 V N -3.901 115.962 119.914 -0.085 0.000 3.001 158 V HA 1.009 5.130 4.120 0.001 0.000 0.314 158 V C 0.053 176.130 176.094 -0.028 0.000 1.099 158 V CA -0.157 62.118 62.300 -0.043 0.000 0.989 158 V CB 1.001 32.799 31.823 -0.041 0.000 1.040 158 V HN 1.458 nan 8.190 nan 0.000 0.434 159 G N 0.945 109.748 108.800 0.005 0.000 2.362 159 G HA2 0.202 4.163 3.960 0.001 0.000 0.288 159 G HA3 0.202 4.163 3.960 0.001 0.000 0.288 159 G C -1.108 173.820 174.900 0.047 0.000 1.305 159 G CA -0.340 44.780 45.100 0.034 0.000 0.910 159 G HN 1.138 nan 8.290 nan 0.000 0.518 160 E N -0.363 119.877 120.200 0.067 0.000 2.392 160 E HA 0.326 4.676 4.350 0.001 0.000 0.264 160 E C -0.117 176.529 176.600 0.077 0.000 1.024 160 E CA -0.304 56.136 56.400 0.066 0.000 0.903 160 E CB 0.358 30.108 29.700 0.084 0.000 0.963 160 E HN 0.280 nan 8.360 nan 0.000 0.432 161 I N 2.860 123.467 120.570 0.062 0.000 2.377 161 I HA 0.233 4.404 4.170 0.001 0.000 0.293 161 I C 0.001 176.157 176.117 0.065 0.000 0.987 161 I CA -0.257 61.079 61.300 0.060 0.000 1.185 161 I CB 1.335 39.361 38.000 0.043 0.000 1.341 161 I HN 0.383 nan 8.210 nan 0.000 0.455 162 S N 3.298 119.030 115.700 0.053 0.000 2.667 162 S HA 0.612 5.083 4.470 0.001 0.000 0.292 162 S C -0.309 174.305 174.600 0.024 0.000 1.126 162 S CA -0.563 57.662 58.200 0.042 0.000 0.881 162 S CB 2.258 65.475 63.200 0.028 0.000 1.132 162 S HN 0.579 nan 8.310 nan 0.000 0.492 163 T N 2.322 116.884 114.554 0.013 0.000 2.795 163 T HA 0.393 4.744 4.350 0.001 0.000 0.282 163 T C -0.388 174.307 174.700 -0.008 0.000 0.980 163 T CA -0.436 61.667 62.100 0.005 0.000 1.012 163 T CB 0.723 69.594 68.868 0.004 0.000 0.936 163 T HN 0.384 nan 8.240 nan 0.000 0.457 164 L N 4.035 125.252 121.223 -0.010 0.000 2.477 164 L HA 0.275 4.616 4.340 0.001 0.000 0.272 164 L C 1.455 178.311 176.870 -0.023 0.000 1.157 164 L CA 0.333 55.160 54.840 -0.021 0.000 0.889 164 L CB 0.157 42.205 42.059 -0.019 0.000 1.158 164 L HN 0.656 nan 8.230 nan 0.000 0.473 165 R N 3.471 123.952 120.500 -0.031 0.000 2.055 165 R HA 0.149 4.489 4.340 0.001 0.000 0.221 165 R C -0.414 175.867 176.300 -0.032 0.000 1.154 165 R CA 1.144 57.225 56.100 -0.031 0.000 0.975 165 R CB 0.305 30.583 30.300 -0.036 0.000 0.869 165 R HN 0.867 nan 8.270 nan 0.000 0.437 166 E N -0.503 119.673 120.200 -0.039 0.000 2.388 166 E HA 0.203 4.554 4.350 0.001 0.000 0.281 166 E C -1.208 175.364 176.600 -0.048 0.000 1.046 166 E CA -0.748 55.628 56.400 -0.039 0.000 0.825 166 E CB 0.936 30.613 29.700 -0.039 0.000 1.243 166 E HN 0.050 nan 8.360 nan 0.000 0.438 167 I N 1.791 122.334 120.570 -0.044 0.000 2.474 167 I HA 0.136 4.307 4.170 0.001 0.000 0.287 167 I C -0.033 176.051 176.117 -0.055 0.000 1.048 167 I CA -0.795 60.476 61.300 -0.049 0.000 1.383 167 I CB 0.451 38.429 38.000 -0.037 0.000 1.412 167 I HN 0.382 nan 8.210 nan 0.000 0.531 168 L N 4.629 125.813 121.223 -0.066 0.000 2.466 168 L HA 0.200 4.541 4.340 0.001 0.000 0.257 168 L C 1.501 178.331 176.870 -0.066 0.000 1.189 168 L CA 0.646 55.444 54.840 -0.070 0.000 0.813 168 L CB 0.640 42.647 42.059 -0.087 0.000 1.118 168 L HN 0.749 nan 8.230 nan 0.000 0.471 169 A N 0.978 123.762 122.820 -0.061 0.000 1.948 169 A HA -0.236 4.085 4.320 0.001 0.000 0.220 169 A C 1.613 179.148 177.584 -0.082 0.000 1.177 169 A CA 1.784 53.785 52.037 -0.061 0.000 0.636 169 A CB -0.955 18.016 19.000 -0.048 0.000 0.815 169 A HN 0.946 nan 8.150 nan 0.000 0.449 170 D N -1.658 118.689 120.400 -0.087 0.000 2.351 170 D HA 0.152 4.793 4.640 0.001 0.000 0.216 170 D C 1.332 177.456 176.300 -0.293 0.000 0.968 170 D CA 1.222 55.138 54.000 -0.141 0.000 0.899 170 D CB -0.935 39.831 40.800 -0.056 0.000 0.907 170 D HN 0.907 nan 8.370 nan 0.000 0.514 171 G N -0.192 108.496 108.800 -0.186 0.000 2.196 171 G HA2 -0.401 3.560 3.960 0.001 0.000 0.268 171 G HA3 -0.401 3.560 3.960 0.001 0.000 0.268 171 G C 0.845 175.685 174.900 -0.101 0.000 0.975 171 G CA 0.826 45.822 45.100 -0.174 0.000 0.648 171 G HN 0.615 nan 8.290 nan 0.000 0.538 172 H N -0.782 118.322 119.070 0.057 0.000 2.874 172 H HA 0.322 4.879 4.556 0.001 0.000 0.264 172 H C 1.581 176.983 175.328 0.124 0.000 1.007 172 H CA -0.112 56.009 56.048 0.121 0.000 1.207 172 H CB 0.603 30.497 29.762 0.220 0.000 1.487 172 H HN 0.325 nan 8.280 nan 0.000 0.505 173 R N 0.556 121.113 120.500 0.095 0.000 2.832 173 R HA 0.763 5.104 4.340 0.001 0.000 0.271 173 R C -1.161 175.076 176.300 -0.105 0.000 0.996 173 R CA -0.823 55.220 56.100 -0.095 0.000 0.977 173 R CB 2.206 32.336 30.300 -0.283 0.000 1.168 173 R HN 0.042 nan 8.270 nan 0.000 0.482 174 A N 1.714 124.447 122.820 -0.146 0.000 2.454 174 A HA 0.506 4.827 4.320 0.001 0.000 0.302 174 A C -1.376 176.132 177.584 -0.127 0.000 1.079 174 A CA -0.741 51.230 52.037 -0.110 0.000 0.731 174 A CB 1.501 20.450 19.000 -0.084 0.000 1.299 174 A HN 0.657 nan 8.150 nan 0.000 0.413 175 L N 3.239 124.403 121.223 -0.099 0.000 2.257 175 L HA 0.679 5.019 4.340 0.001 0.000 0.290 175 L C -0.602 176.225 176.870 -0.072 0.000 1.044 175 L CA -0.650 54.134 54.840 -0.093 0.000 0.810 175 L CB 0.961 42.971 42.059 -0.081 0.000 1.193 175 L HN 0.730 nan 8.230 nan 0.000 0.425 176 V N 3.223 123.094 119.914 -0.072 0.000 2.960 176 V HA 0.688 4.809 4.120 0.001 0.000 0.315 176 V C -0.657 175.410 176.094 -0.045 0.000 1.087 176 V CA -0.624 61.646 62.300 -0.051 0.000 0.982 176 V CB 1.991 33.787 31.823 -0.045 0.000 1.039 176 V HN 0.430 nan 8.190 nan 0.000 0.437 177 V N 2.852 122.748 119.914 -0.031 0.000 2.407 177 V HA 0.758 4.879 4.120 0.001 0.000 0.291 177 V C 0.973 177.056 176.094 -0.018 0.000 1.018 177 V CA 0.349 62.629 62.300 -0.032 0.000 0.842 177 V CB 0.945 32.751 31.823 -0.028 0.000 0.996 177 V HN 1.324 nan 8.190 nan 0.000 0.426 178 G N 1.904 110.684 108.800 -0.033 0.000 2.588 178 G HA2 0.237 4.197 3.960 0.001 0.000 0.278 178 G HA3 0.237 4.197 3.960 0.001 0.000 0.278 178 G C 0.771 175.651 174.900 -0.034 0.000 1.307 178 G CA 0.397 45.488 45.100 -0.015 0.000 1.016 178 G HN 1.087 nan 8.290 nan 0.000 0.503 179 H N -2.482 116.588 119.070 0.000 0.000 2.456 179 H HA 0.232 4.788 4.556 0.001 0.000 0.296 179 H C 1.647 176.974 175.328 -0.001 0.000 1.079 179 H CA 1.260 57.308 56.048 0.001 0.000 1.322 179 H CB 0.077 29.841 29.762 0.004 0.000 1.388 179 H HN 0.407 nan 8.280 nan 0.000 0.538 180 A N 0.776 123.274 122.820 -0.537 0.000 2.833 180 A HA 0.177 4.498 4.320 0.001 0.000 0.293 180 A C -0.030 177.449 177.584 -0.175 0.000 1.338 180 A CA 0.061 51.924 52.037 -0.290 0.000 0.959 180 A CB -0.243 18.543 19.000 -0.356 0.000 1.094 180 A HN 0.427 nan 8.150 nan 0.000 0.569 181 D N 0.431 120.755 120.400 -0.126 0.000 3.039 181 D HA -0.147 4.493 4.640 0.001 0.000 0.222 181 D C 0.165 176.412 176.300 -0.087 0.000 1.179 181 D CA 1.610 55.560 54.000 -0.082 0.000 0.880 181 D CB -1.114 39.653 40.800 -0.056 0.000 1.115 181 D HN 0.865 nan 8.370 nan 0.000 0.416 182 E N 1.155 121.285 120.200 -0.118 0.000 2.299 182 E HA 0.191 4.541 4.350 0.001 0.000 0.272 182 E C 0.010 176.566 176.600 -0.074 0.000 1.043 182 E CA 0.257 56.600 56.400 -0.096 0.000 0.895 182 E CB 0.832 30.465 29.700 -0.112 0.000 1.011 182 E HN 0.240 nan 8.360 nan 0.000 0.432 183 E N 3.639 123.801 120.200 -0.063 0.000 2.231 183 E HA 0.463 4.814 4.350 0.001 0.000 0.277 183 E C -0.150 176.410 176.600 -0.067 0.000 0.999 183 E CA -0.585 55.778 56.400 -0.061 0.000 0.827 183 E CB 1.495 31.161 29.700 -0.056 0.000 1.101 183 E HN 0.403 nan 8.360 nan 0.000 0.393 184 R N 0.899 121.353 120.500 -0.076 0.000 2.739 184 R HA 0.455 4.796 4.340 0.001 0.000 0.271 184 R C -1.310 174.916 176.300 -0.123 0.000 1.010 184 R CA -0.899 55.145 56.100 -0.095 0.000 0.897 184 R CB 1.900 32.146 30.300 -0.089 0.000 1.236 184 R HN 0.237 nan 8.270 nan 0.000 0.466 185 V N 2.661 122.477 119.914 -0.163 0.000 2.394 185 V HA 0.394 4.514 4.120 0.001 0.000 0.282 185 V C 0.059 175.973 176.094 -0.300 0.000 1.031 185 V CA -0.602 61.562 62.300 -0.227 0.000 0.881 185 V CB 1.457 33.126 31.823 -0.257 0.000 0.982 185 V HN 0.570 nan 8.190 nan 0.000 0.451 186 V N 1.186 120.913 119.914 -0.312 0.000 2.919 186 V HA 0.671 4.792 4.120 0.001 0.000 0.316 186 V C -0.656 175.150 176.094 -0.480 0.000 1.077 186 V CA -1.324 60.749 62.300 -0.377 0.000 0.977 186 V CB 1.576 33.254 31.823 -0.242 0.000 1.039 186 V HN 0.807 nan 8.190 nan 0.000 0.441 187 W N 1.478 122.447 121.300 -0.553 0.000 2.150 187 W HA 0.606 5.266 4.660 0.001 0.000 0.341 187 W C -0.077 176.071 176.519 -0.619 0.000 1.276 187 W CA -0.543 56.374 57.345 -0.713 0.000 1.238 187 W CB 0.649 29.241 29.460 -1.447 0.000 1.128 187 W HN 0.494 nan 8.180 nan 0.000 0.581 188 L N 3.426 124.627 121.223 -0.037 0.000 2.264 188 L HA 0.444 4.785 4.340 0.001 0.000 0.289 188 L C 0.718 177.682 176.870 0.157 0.000 1.044 188 L CA -0.870 53.977 54.840 0.013 0.000 0.807 188 L CB 0.415 42.506 42.059 0.053 0.000 1.192 188 L HN 0.523 nan 8.230 nan 0.000 0.425 189 A N 2.193 125.143 122.820 0.216 0.000 2.492 189 A HA -0.039 4.282 4.320 0.001 0.000 0.236 189 A C 1.206 178.836 177.584 0.076 0.000 1.078 189 A CA -0.076 52.103 52.037 0.237 0.000 0.773 189 A CB 0.144 19.202 19.000 0.096 0.000 1.023 189 A HN 0.921 nan 8.150 nan 0.000 0.504 190 D N 1.043 121.499 120.400 0.093 0.000 2.154 190 D HA -0.164 4.477 4.640 0.001 0.000 0.190 190 D C -0.594 175.690 176.300 -0.026 0.000 1.003 190 D CA 2.324 56.362 54.000 0.063 0.000 0.849 190 D CB -0.888 40.010 40.800 0.163 0.000 0.942 190 D HN 0.431 nan 8.370 nan 0.000 0.446 191 P HA -0.105 nan 4.420 nan 0.000 0.219 191 P C 1.591 178.848 177.300 -0.071 0.000 1.146 191 P CA 0.853 63.870 63.100 -0.139 0.000 0.808 191 P CB -0.203 31.333 31.700 -0.273 0.000 0.779 192 L N -2.110 119.080 121.223 -0.055 0.000 2.567 192 L HA 0.144 4.484 4.340 0.001 0.000 0.225 192 L C 1.587 178.466 176.870 0.016 0.000 1.119 192 L CA -0.127 54.703 54.840 -0.017 0.000 0.871 192 L CB -0.348 41.701 42.059 -0.016 0.000 1.036 192 L HN -0.101 nan 8.230 nan 0.000 0.459 215 R N 1.484 121.979 120.500 -0.008 0.000 2.711 215 R HA 0.577 4.917 4.340 0.001 0.000 0.284 215 R C -2.628 173.666 176.300 -0.011 0.000 0.968 215 R CA -2.002 54.093 56.100 -0.010 0.000 0.924 215 R CB 2.012 32.308 30.300 -0.007 0.000 1.162 215 R HN 0.191 nan 8.270 nan 0.000 0.465 216 P HA -0.104 nan 4.420 nan 0.000 0.263 216 P C 0.660 177.955 177.300 -0.010 0.000 1.175 216 P CA 1.286 64.378 63.100 -0.014 0.000 0.761 216 P CB 0.407 32.098 31.700 -0.015 0.000 0.794 217 G N 1.614 110.409 108.800 -0.009 0.000 2.217 217 G HA2 -0.199 3.762 3.960 0.001 0.000 0.246 217 G HA3 -0.199 3.762 3.960 0.001 0.000 0.246 217 G C 0.032 174.931 174.900 -0.001 0.000 0.990 217 G CA -0.239 44.858 45.100 -0.005 0.000 0.627 217 G HN 0.511 nan 8.290 nan 0.000 0.522 218 D N 1.241 121.640 120.400 -0.002 0.000 2.414 218 D HA 0.482 5.122 4.640 0.001 0.000 0.242 218 D C 0.531 176.835 176.300 0.005 0.000 1.129 218 D CA 0.539 54.539 54.000 0.001 0.000 0.885 218 D CB 1.124 41.924 40.800 -0.000 0.000 1.198 218 D HN 0.165 nan 8.370 nan 0.000 0.437 219 S N 1.376 117.082 115.700 0.011 0.000 2.489 219 S HA 0.446 4.916 4.470 0.001 0.000 0.277 219 S C 0.054 174.669 174.600 0.024 0.000 1.230 219 S CA -0.645 57.566 58.200 0.018 0.000 1.053 219 S CB 0.489 63.701 63.200 0.020 0.000 0.955 219 S HN 0.206 nan 8.310 nan 0.000 0.488 220 L N 3.189 124.430 121.223 0.031 0.000 2.386 220 L HA 0.504 4.844 4.340 0.001 0.000 0.271 220 L C -0.695 176.220 176.870 0.074 0.000 0.993 220 L CA -1.088 53.779 54.840 0.044 0.000 0.819 220 L CB 1.582 43.657 42.059 0.026 0.000 1.294 220 L HN 0.434 nan 8.230 nan 0.000 0.414 221 L N 4.972 126.263 121.223 0.114 0.000 2.418 221 L HA 0.415 4.755 4.340 0.001 0.000 0.274 221 L C -0.210 176.819 176.870 0.264 0.000 1.135 221 L CA 0.221 55.164 54.840 0.172 0.000 0.870 221 L CB 0.952 43.124 42.059 0.188 0.000 1.154 221 L HN 0.397 nan 8.230 nan 0.000 0.462 222 V N 1.594 121.645 119.914 0.229 0.000 3.001 222 V HA 0.693 4.813 4.120 0.001 0.000 0.314 222 V C -0.974 175.300 176.094 0.300 0.000 1.099 222 V CA -0.812 61.617 62.300 0.214 0.000 0.989 222 V CB 1.988 33.857 31.823 0.077 0.000 1.040 222 V HN 0.748 nan 8.190 nan 0.000 0.434 223 D N 1.859 122.457 120.400 0.330 0.000 2.420 223 D HA 0.309 4.949 4.640 0.001 0.000 0.255 223 D C 1.116 177.480 176.300 0.105 0.000 1.185 223 D CA 0.385 54.551 54.000 0.276 0.000 0.904 223 D CB 1.830 42.906 40.800 0.460 0.000 1.102 223 D HN 0.923 nan 8.370 nan 0.000 0.534 224 T N 0.939 115.526 114.554 0.056 0.000 2.995 224 T HA -0.071 4.280 4.350 0.001 0.000 0.269 224 T C 1.497 176.159 174.700 -0.063 0.000 1.091 224 T CA 0.679 62.775 62.100 -0.007 0.000 1.128 224 T CB 0.180 69.053 68.868 0.008 0.000 0.891 224 T HN 0.192 nan 8.240 nan 0.000 0.492 225 K N 1.584 121.945 120.400 -0.065 0.000 2.007 225 K HA 0.181 4.502 4.320 0.001 0.000 0.206 225 K C 2.789 178.933 176.600 -0.760 0.000 1.047 225 K CA 1.285 57.466 56.287 -0.178 0.000 0.937 225 K CB -0.700 31.833 32.500 0.055 0.000 0.718 225 K HN 0.459 nan 8.250 nan 0.000 0.438 226 A N 0.659 123.014 122.820 -0.775 0.000 2.070 226 A HA 0.009 4.330 4.320 0.001 0.000 0.220 226 A C 1.393 178.851 177.584 -0.211 0.000 1.159 226 A CA 1.463 53.019 52.037 -0.802 0.000 0.656 226 A CB -0.649 18.289 19.000 -0.105 0.000 0.800 226 A HN 0.498 nan 8.150 nan 0.000 0.453 227 G N -2.691 106.035 108.800 -0.123 0.000 2.225 227 G HA2 -0.260 3.701 3.960 0.001 0.000 0.264 227 G HA3 -0.260 3.701 3.960 0.001 0.000 0.264 227 G C -0.255 174.596 174.900 -0.083 0.000 1.060 227 G CA 0.460 45.506 45.100 -0.091 0.000 0.833 227 G HN 0.540 nan 8.290 nan 0.000 0.498 228 Y N -0.579 119.627 120.300 -0.155 0.000 2.512 228 Y HA 0.647 5.198 4.550 0.001 0.000 0.348 228 Y C 0.320 175.895 175.900 -0.542 0.000 0.990 228 Y CA -0.101 57.786 58.100 -0.355 0.000 1.033 228 Y CB 2.297 40.372 38.460 -0.641 0.000 1.259 228 Y HN 0.586 nan 8.280 nan 0.000 0.461 229 A N 2.631 125.239 122.820 -0.354 0.000 2.324 229 A HA 0.661 4.982 4.320 0.001 0.000 0.330 229 A C -1.004 176.370 177.584 -0.351 0.000 1.165 229 A CA -0.290 51.594 52.037 -0.255 0.000 0.813 229 A CB 0.275 19.210 19.000 -0.108 0.000 1.197 229 A HN 0.801 nan 8.150 nan 0.000 0.484 230 F N 0.092 120.103 119.950 0.103 0.000 2.667 230 F HA 0.350 4.878 4.527 0.001 0.000 0.288 230 F C 0.836 176.605 175.800 -0.052 0.000 1.086 230 F CA 0.411 58.438 58.000 0.045 0.000 1.297 230 F CB 0.719 39.770 39.000 0.086 0.000 1.059 230 F HN 0.619 nan 8.300 nan 0.000 0.624 231 E N 0.451 120.755 120.200 0.172 0.000 2.363 231 E HA 0.265 4.616 4.350 0.001 0.000 0.281 231 E C -1.168 175.468 176.600 0.060 0.000 0.953 231 E CA -0.784 55.665 56.400 0.082 0.000 0.778 231 E CB 1.876 31.632 29.700 0.094 0.000 1.220 231 E HN -0.025 nan 8.360 nan 0.000 0.431 232 R N 4.567 125.085 120.500 0.029 0.000 2.308 232 R HA 0.328 4.669 4.340 0.001 0.000 0.305 232 R C -0.547 175.767 176.300 0.024 0.000 1.053 232 R CA -0.379 55.735 56.100 0.023 0.000 0.957 232 R CB 0.530 30.837 30.300 0.010 0.000 1.022 232 R HN 0.375 nan 8.270 nan 0.000 0.461 233 I N 7.048 127.633 120.570 0.026 0.000 2.354 233 I HA 0.321 4.491 4.170 0.001 0.000 0.286 233 I C -2.071 174.055 176.117 0.016 0.000 1.007 233 I CA -2.974 58.340 61.300 0.023 0.000 1.167 233 I CB 1.108 39.125 38.000 0.028 0.000 1.320 233 I HN 0.518 nan 8.210 nan 0.000 0.458 234 P HA 0.268 nan 4.420 nan 0.000 0.271 234 P C -0.725 176.580 177.300 0.009 0.000 1.218 234 P CA -0.328 62.778 63.100 0.009 0.000 0.780 234 P CB 0.755 32.460 31.700 0.008 0.000 0.901 235 K N 1.571 121.976 120.400 0.007 0.000 2.323 235 K HA 0.632 4.952 4.320 0.001 0.000 0.259 235 K C -0.277 176.326 176.600 0.005 0.000 0.947 235 K CA -0.801 55.490 56.287 0.007 0.000 0.819 235 K CB 1.999 34.503 32.500 0.007 0.000 1.109 235 K HN 0.484 nan 8.250 nan 0.000 0.429 236 A N 2.991 125.814 122.820 0.004 0.000 2.520 236 A HA 0.016 4.337 4.320 0.001 0.000 0.235 236 A C 0.082 177.668 177.584 0.003 0.000 1.065 236 A CA -0.090 51.949 52.037 0.003 0.000 0.764 236 A CB 0.137 19.139 19.000 0.003 0.000 1.002 236 A HN 0.624 nan 8.150 nan 0.000 0.502 237 E N 1.421 121.623 120.200 0.003 0.000 2.465 237 E HA -0.026 4.324 4.350 0.001 0.000 0.260 237 E C 1.318 177.919 176.600 0.002 0.000 0.980 237 E CA 0.078 56.479 56.400 0.002 0.000 0.927 237 E CB 0.842 30.543 29.700 0.002 0.000 0.934 237 E HN 0.491 nan 8.360 nan 0.000 0.459 238 V N 3.792 123.708 119.914 0.002 0.000 2.392 238 V HA -0.281 3.840 4.120 0.001 0.000 0.249 238 V C 2.065 178.160 176.094 0.002 0.000 1.059 238 V CA 2.343 64.644 62.300 0.002 0.000 1.051 238 V CB -0.253 31.571 31.823 0.002 0.000 0.658 238 V HN 0.635 nan 8.190 nan 0.000 0.455 239 E N -1.054 119.147 120.200 0.001 0.000 2.204 239 E HA -0.229 4.122 4.350 0.001 0.000 0.194 239 E C 1.703 178.304 176.600 0.001 0.000 0.989 239 E CA 1.412 57.813 56.400 0.001 0.000 0.824 239 E CB -0.611 29.090 29.700 0.001 0.000 0.756 239 E HN 0.610 nan 8.360 nan 0.000 0.477 240 D N 1.128 121.528 120.400 0.001 0.000 2.149 240 D HA -0.009 4.632 4.640 0.001 0.000 0.201 240 D C 2.286 178.586 176.300 0.001 0.000 0.972 240 D CA 0.563 54.564 54.000 0.001 0.000 0.835 240 D CB -0.008 40.793 40.800 0.001 0.000 0.966 240 D HN 0.200 nan 8.370 nan 0.000 0.476 241 L N 0.347 121.571 121.223 0.001 0.000 2.056 241 L HA -0.125 4.216 4.340 0.001 0.000 0.207 241 L C 2.591 179.461 176.870 0.001 0.000 1.078 241 L CA 0.556 55.397 54.840 0.001 0.000 0.749 241 L CB -0.372 41.688 42.059 0.001 0.000 0.901 241 L HN -0.091 nan 8.230 nan 0.000 0.433 242 V N -0.122 119.792 119.914 0.001 0.000 2.343 242 V HA -0.296 3.825 4.120 0.001 0.000 0.247 242 V C 2.432 178.526 176.094 0.001 0.000 1.051 242 V CA 1.518 63.818 62.300 0.001 0.000 1.036 242 V CB -0.406 31.417 31.823 0.001 0.000 0.654 242 V HN 0.282 nan 8.190 nan 0.000 0.451 243 L N 0.383 121.607 121.223 0.001 0.000 2.012 243 L HA -0.221 4.120 4.340 0.001 0.000 0.210 243 L C 2.497 179.368 176.870 0.000 0.000 1.073 243 L CA 2.407 57.247 54.840 0.001 0.000 0.748 243 L CB -0.772 41.287 42.059 0.001 0.000 0.891 243 L HN 0.469 nan 8.230 nan 0.000 0.431 244 E N -0.894 119.306 120.200 0.000 0.000 2.150 244 E HA -0.285 4.066 4.350 0.001 0.000 0.193 244 E C 2.067 178.667 176.600 0.000 0.000 0.985 244 E CA 1.115 57.515 56.400 0.000 0.000 0.814 244 E CB -0.069 29.632 29.700 0.000 0.000 0.752 244 E HN 0.677 nan 8.360 nan 0.000 0.466 245 E N 0.095 120.295 120.200 0.000 0.000 2.110 245 E HA -0.171 4.179 4.350 0.001 0.000 0.193 245 E C 1.894 178.494 176.600 -0.000 0.000 0.988 245 E CA 0.961 57.361 56.400 -0.000 0.000 0.804 245 E CB 0.107 29.807 29.700 -0.000 0.000 0.745 245 E HN 0.334 nan 8.360 nan 0.000 0.458 246 L N 0.102 121.325 121.223 0.000 0.000 2.515 246 L HA 0.175 4.516 4.340 0.001 0.000 0.223 246 L C 0.817 177.687 176.870 0.000 0.000 1.079 246 L CA -0.299 54.541 54.840 0.000 0.000 0.857 246 L CB 0.765 42.824 42.059 0.000 0.000 1.050 246 L HN -0.047 nan 8.230 nan 0.000 0.476 247 V N 0.000 119.914 119.914 0.000 0.000 2.409 247 V HA 0.000 4.121 4.120 0.001 0.000 0.244 247 V CA 0.000 62.300 62.300 0.000 0.000 1.235 247 V CB 0.000 31.823 31.823 0.000 0.000 1.184 247 V HN 0.000 nan 8.190 nan 0.000 0.556