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_F DATA FIRST_RESID 98 DATA SEQUENCE PSGYGVLLAT HDDDTVDVFT SGRKMRLTCS PNIDAASLKK GQTVRLNEAL DATA SEQUENCE TVVEAGTFEA VGEISTLREI LADGHRALVV GHADEERVVW LADPLIAEDL DATA SEQUENCE PXXXXXXXXX XTRPRKLRPG 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 0.000 177.257 177.300 -0.072 0.000 1.155 98 P CA 0.000 63.075 63.100 -0.042 0.000 0.800 98 P CB 0.000 31.683 31.700 -0.029 0.000 0.726 99 S N -0.254 115.379 115.700 -0.112 0.000 2.607 99 S HA 0.931 5.402 4.470 0.001 0.000 0.303 99 S C 0.154 174.609 174.600 -0.242 0.000 1.086 99 S CA -0.386 57.699 58.200 -0.192 0.000 0.995 99 S CB 2.346 65.376 63.200 -0.283 0.000 1.084 99 S HN 0.804 nan 8.310 nan 0.000 0.507 100 G N -0.345 108.290 108.800 -0.274 0.000 2.887 100 G HA2 0.740 4.700 3.960 0.001 0.000 0.277 100 G HA3 0.740 4.700 3.960 0.001 0.000 0.277 100 G C -1.871 172.767 174.900 -0.437 0.000 1.346 100 G CA -0.560 44.407 45.100 -0.221 0.000 1.058 100 G HN 0.524 nan 8.290 nan 0.000 0.535 101 Y N -1.965 118.327 120.300 -0.014 0.000 2.605 101 Y HA 0.699 5.250 4.550 0.001 0.000 0.343 101 Y C 0.670 176.571 175.900 0.002 0.000 1.036 101 Y CA -0.121 57.970 58.100 -0.015 0.000 1.065 101 Y CB 2.617 41.065 38.460 -0.019 0.000 1.288 101 Y HN 0.899 nan 8.280 nan 0.000 0.481 102 G N -0.291 108.628 108.800 0.197 0.000 2.700 102 G HA2 0.564 4.525 3.960 0.001 0.000 0.293 102 G HA3 0.564 4.525 3.960 0.001 0.000 0.293 102 G C -2.202 172.786 174.900 0.146 0.000 1.406 102 G CA -0.822 44.370 45.100 0.154 0.000 0.790 102 G HN 0.392 nan 8.290 nan 0.000 0.491 103 V N 0.846 120.869 119.914 0.182 0.000 2.370 103 V HA 0.370 4.490 4.120 0.001 0.000 0.283 103 V C -0.013 176.127 176.094 0.077 0.000 1.023 103 V CA -0.683 61.697 62.300 0.133 0.000 0.857 103 V CB 1.272 33.225 31.823 0.216 0.000 0.985 103 V HN 0.659 nan 8.190 nan 0.000 0.443 104 L N 5.828 127.043 121.223 -0.014 0.000 2.477 104 L HA 0.194 4.535 4.340 0.001 0.000 0.272 104 L C 0.697 177.519 176.870 -0.081 0.000 1.157 104 L CA 0.934 55.749 54.840 -0.042 0.000 0.889 104 L CB 0.165 42.181 42.059 -0.071 0.000 1.158 104 L HN 0.617 nan 8.230 nan 0.000 0.473 105 L N 4.885 126.098 121.223 -0.018 0.000 2.388 105 L HA 0.543 4.883 4.340 0.001 0.000 0.209 105 L C 0.626 177.422 176.870 -0.124 0.000 1.061 105 L CA 0.441 55.274 54.840 -0.011 0.000 0.834 105 L CB -0.207 41.911 42.059 0.099 0.000 1.029 105 L HN 0.770 nan 8.230 nan 0.000 0.473 106 A N -0.241 122.492 122.820 -0.145 0.000 2.599 106 A HA 0.574 4.895 4.320 0.001 0.000 0.294 106 A C -0.761 176.625 177.584 -0.329 0.000 1.055 106 A CA -0.336 51.545 52.037 -0.260 0.000 0.683 106 A CB 0.970 19.789 19.000 -0.302 0.000 1.278 106 A HN 0.024 nan 8.150 nan 0.000 0.412 107 T N -0.629 113.708 114.554 -0.362 0.000 2.829 107 T HA 0.782 5.133 4.350 0.001 0.000 0.280 107 T C -0.349 174.090 174.700 -0.435 0.000 0.999 107 T CA -0.396 61.512 62.100 -0.321 0.000 0.983 107 T CB 0.955 69.732 68.868 -0.150 0.000 0.968 107 T HN 0.690 nan 8.240 nan 0.000 0.446 108 H N 0.643 119.702 119.070 -0.019 0.000 2.570 108 H HA 0.421 4.978 4.556 0.001 0.000 0.342 108 H C 0.389 175.709 175.328 -0.012 0.000 1.245 108 H CA -0.814 55.225 56.048 -0.015 0.000 1.318 108 H CB 0.845 30.602 29.762 -0.010 0.000 1.694 108 H HN 0.625 nan 8.280 nan 0.000 0.592 109 D N -0.211 120.264 120.400 0.125 0.000 2.350 109 D HA -0.103 4.538 4.640 0.001 0.000 0.216 109 D C 0.401 176.730 176.300 0.049 0.000 0.968 109 D CA 0.931 54.967 54.000 0.060 0.000 0.894 109 D CB 0.027 40.854 40.800 0.046 0.000 0.909 109 D HN 0.559 nan 8.370 nan 0.000 0.520 110 D N -1.349 119.090 120.400 0.066 0.000 2.501 110 D HA 0.013 4.653 4.640 0.001 0.000 0.226 110 D C -0.148 176.175 176.300 0.040 0.000 1.198 110 D CA -0.175 53.849 54.000 0.040 0.000 0.830 110 D CB -0.025 40.791 40.800 0.027 0.000 1.014 110 D HN -0.192 nan 8.370 nan 0.000 0.496 111 D N 0.284 120.710 120.400 0.045 0.000 2.955 111 D HA -0.172 4.469 4.640 0.001 0.000 0.226 111 D C 0.045 176.372 176.300 0.045 0.000 1.178 111 D CA 1.549 55.568 54.000 0.033 0.000 0.808 111 D CB -1.945 38.864 40.800 0.015 0.000 1.099 111 D HN 0.602 nan 8.370 nan 0.000 0.421 112 T N -2.884 111.721 114.554 0.085 0.000 2.881 112 T HA 0.647 4.997 4.350 0.001 0.000 0.278 112 T C 0.583 175.381 174.700 0.164 0.000 0.982 112 T CA -0.413 61.749 62.100 0.102 0.000 0.989 112 T CB 2.496 71.418 68.868 0.090 0.000 1.058 112 T HN 0.259 nan 8.240 nan 0.000 0.529 113 V N -1.851 118.147 119.914 0.139 0.000 2.925 113 V HA 0.618 4.739 4.120 0.001 0.000 0.311 113 V C -1.369 174.806 176.094 0.135 0.000 1.104 113 V CA -1.228 61.124 62.300 0.087 0.000 0.954 113 V CB 1.996 33.823 31.823 0.007 0.000 1.022 113 V HN 0.826 nan 8.190 nan 0.000 0.427 114 D N 2.173 122.643 120.400 0.117 0.000 2.312 114 D HA 0.658 5.299 4.640 0.001 0.000 0.252 114 D C -0.442 175.912 176.300 0.090 0.000 1.150 114 D CA 0.241 54.326 54.000 0.142 0.000 0.870 114 D CB 1.792 42.693 40.800 0.168 0.000 1.153 114 D HN 0.577 nan 8.370 nan 0.000 0.457 115 V N 2.965 122.940 119.914 0.102 0.000 2.760 115 V HA 0.283 4.404 4.120 0.001 0.000 0.309 115 V C -0.715 175.470 176.094 0.153 0.000 1.077 115 V CA -1.003 61.361 62.300 0.107 0.000 0.910 115 V CB 2.120 33.978 31.823 0.057 0.000 1.008 115 V HN 0.353 nan 8.190 nan 0.000 0.424 116 F N 3.440 123.438 119.950 0.079 0.000 2.390 116 F HA 0.657 5.185 4.527 0.001 0.000 0.361 116 F C 0.338 176.189 175.800 0.084 0.000 1.124 116 F CA 0.535 58.593 58.000 0.097 0.000 1.149 116 F CB 0.930 40.013 39.000 0.139 0.000 1.160 116 F HN 0.553 nan 8.300 nan 0.000 0.501 117 T N 2.793 117.129 114.554 -0.365 0.000 2.894 117 T HA 0.347 4.698 4.350 0.001 0.000 0.309 117 T C -0.148 174.373 174.700 -0.297 0.000 1.208 117 T CA -0.281 61.707 62.100 -0.186 0.000 1.016 117 T CB 1.329 70.159 68.868 -0.063 0.000 1.192 117 T HN 0.515 nan 8.240 nan 0.000 0.491 118 S N 1.462 117.075 115.700 -0.144 0.000 3.581 118 S HA -0.170 4.300 4.470 0.001 0.000 0.354 118 S C 1.233 175.729 174.600 -0.172 0.000 1.059 118 S CA 1.722 59.856 58.200 -0.111 0.000 1.060 118 S CB -1.775 61.370 63.200 -0.093 0.000 0.908 118 S HN 2.147 nan 8.310 nan 0.000 0.475 119 G N 0.446 109.095 108.800 -0.251 0.000 2.148 119 G HA2 -0.345 3.616 3.960 0.001 0.000 0.254 119 G HA3 -0.345 3.616 3.960 0.001 0.000 0.254 119 G C -0.128 174.513 174.900 -0.432 0.000 0.981 119 G CA 0.701 45.707 45.100 -0.158 0.000 0.670 119 G HN 1.214 nan 8.290 nan 0.000 0.528 120 R N -1.494 118.452 120.500 -0.923 0.000 2.734 120 R HA 0.711 5.051 4.340 0.001 0.000 0.271 120 R C -0.773 175.145 176.300 -0.638 0.000 1.021 120 R CA -1.104 54.630 56.100 -0.610 0.000 0.893 120 R CB 1.116 31.295 30.300 -0.202 0.000 1.244 120 R HN 0.125 nan 8.270 nan 0.000 0.464 121 K N 2.039 122.360 120.400 -0.132 0.000 2.234 121 K HA 0.380 4.701 4.320 0.001 0.000 0.282 121 K C -0.927 175.680 176.600 0.011 0.000 1.039 121 K CA -0.172 56.156 56.287 0.069 0.000 0.928 121 K CB 0.865 33.510 32.500 0.242 0.000 1.039 121 K HN 0.575 nan 8.250 nan 0.000 0.470 122 M N 2.942 122.555 119.600 0.022 0.000 2.531 122 M HA 0.345 4.826 4.480 0.001 0.000 0.286 122 M C -0.847 175.480 176.300 0.045 0.000 1.232 122 M CA -0.866 54.441 55.300 0.012 0.000 0.877 122 M CB 2.652 35.237 32.600 -0.026 0.000 1.726 122 M HN 0.473 nan 8.290 nan 0.000 0.463 123 R N 2.257 122.778 120.500 0.034 0.000 2.265 123 R HA 0.779 5.120 4.340 0.001 0.000 0.328 123 R C -1.885 174.431 176.300 0.027 0.000 0.969 123 R CA -0.252 55.877 56.100 0.048 0.000 0.832 123 R CB 0.839 31.141 30.300 0.003 0.000 1.139 123 R HN 0.687 nan 8.270 nan 0.000 0.457 124 L N 2.560 123.808 121.223 0.041 0.000 2.354 124 L HA 0.499 4.840 4.340 0.001 0.000 0.264 124 L C 0.278 177.160 176.870 0.021 0.000 1.008 124 L CA -1.172 53.679 54.840 0.018 0.000 0.819 124 L CB 2.327 44.392 42.059 0.010 0.000 1.339 124 L HN 0.693 nan 8.230 nan 0.000 0.420 125 T N -1.808 112.750 114.554 0.007 0.000 2.910 125 T HA 0.414 4.765 4.350 0.001 0.000 0.293 125 T C -0.149 174.550 174.700 -0.001 0.000 1.015 125 T CA -0.530 61.573 62.100 0.006 0.000 1.094 125 T CB 0.989 69.856 68.868 -0.002 0.000 0.968 125 T HN 0.524 nan 8.240 nan 0.000 0.521 126 C N 2.584 121.884 119.300 -0.000 0.000 2.366 126 C HA 0.708 5.168 4.460 0.001 0.000 0.345 126 C C 1.143 176.126 174.990 -0.011 0.000 1.209 126 C CA -0.676 58.337 59.018 -0.008 0.000 2.050 126 C CB 1.069 28.805 27.740 -0.007 0.000 2.359 126 C HN 1.095 nan 8.230 nan 0.000 0.527 127 S N 2.243 117.933 115.700 -0.016 0.000 2.568 127 S HA 0.109 4.580 4.470 0.001 0.000 0.282 127 S C -1.261 173.331 174.600 -0.013 0.000 1.338 127 S CA -0.572 57.618 58.200 -0.017 0.000 1.045 127 S CB 0.512 63.699 63.200 -0.022 0.000 0.873 127 S HN 0.603 nan 8.310 nan 0.000 0.516 128 P HA -0.131 nan 4.420 nan 0.000 0.218 128 P C 1.087 178.381 177.300 -0.011 0.000 1.146 128 P CA 1.119 64.213 63.100 -0.010 0.000 0.820 128 P CB -0.044 31.651 31.700 -0.010 0.000 0.778 129 N N -0.899 117.793 118.700 -0.013 0.000 2.381 129 N HA -0.071 4.669 4.740 0.001 0.000 0.182 129 N C 0.445 175.947 175.510 -0.015 0.000 1.025 129 N CA 0.543 53.585 53.050 -0.014 0.000 0.888 129 N CB -0.306 38.170 38.487 -0.017 0.000 0.965 129 N HN 0.025 nan 8.380 nan 0.000 0.438 130 I N 0.542 121.102 120.570 -0.015 0.000 2.472 130 I HA 0.045 4.215 4.170 0.001 0.000 0.290 130 I C -0.160 175.949 176.117 -0.014 0.000 1.016 130 I CA -0.380 60.910 61.300 -0.017 0.000 1.348 130 I CB 1.115 39.103 38.000 -0.019 0.000 1.417 130 I HN 0.049 nan 8.210 nan 0.000 0.521 131 D N 5.276 125.667 120.400 -0.014 0.000 2.522 131 D HA 0.295 4.936 4.640 0.001 0.000 0.218 131 D C 0.993 177.284 176.300 -0.015 0.000 1.149 131 D CA -0.227 53.766 54.000 -0.012 0.000 0.981 131 D CB 0.979 41.773 40.800 -0.011 0.000 1.041 131 D HN 0.621 nan 8.370 nan 0.000 0.518 132 A N 2.749 125.561 122.820 -0.014 0.000 2.131 132 A HA -0.081 4.239 4.320 0.001 0.000 0.220 132 A C 2.074 179.645 177.584 -0.022 0.000 1.158 132 A CA 1.643 53.669 52.037 -0.019 0.000 0.665 132 A CB -0.112 18.880 19.000 -0.015 0.000 0.795 132 A HN 0.532 nan 8.150 nan 0.000 0.460 133 A N 0.272 123.083 122.820 -0.015 0.000 1.872 133 A HA -0.015 4.306 4.320 0.001 0.000 0.214 133 A C 2.267 179.844 177.584 -0.013 0.000 1.187 133 A CA 1.765 53.794 52.037 -0.014 0.000 0.614 133 A CB -0.817 18.179 19.000 -0.008 0.000 0.826 133 A HN 0.967 nan 8.150 nan 0.000 0.442 134 S N -0.410 115.284 115.700 -0.010 0.000 2.660 134 S HA 0.317 4.788 4.470 0.001 0.000 0.223 134 S C 0.422 175.017 174.600 -0.009 0.000 0.963 134 S CA -0.326 57.872 58.200 -0.004 0.000 0.932 134 S CB -0.727 62.472 63.200 -0.003 0.000 0.775 134 S HN 0.352 nan 8.310 nan 0.000 0.531 135 L N 1.557 122.767 121.223 -0.021 0.000 2.417 135 L HA 0.356 4.697 4.340 0.001 0.000 0.268 135 L C 0.438 177.299 176.870 -0.015 0.000 1.158 135 L CA -0.129 54.691 54.840 -0.032 0.000 0.819 135 L CB 0.595 42.627 42.059 -0.046 0.000 1.112 135 L HN 0.112 nan 8.230 nan 0.000 0.458 136 K N 2.354 122.752 120.400 -0.004 0.000 2.207 136 K HA 0.364 4.684 4.320 0.001 0.000 0.255 136 K C -0.817 175.817 176.600 0.056 0.000 0.941 136 K CA -0.976 55.352 56.287 0.068 0.000 0.825 136 K CB 1.925 34.551 32.500 0.210 0.000 1.119 136 K HN 0.380 nan 8.250 nan 0.000 0.430 137 K N 0.624 121.058 120.400 0.055 0.000 2.447 137 K HA -0.003 4.318 4.320 0.001 0.000 0.281 137 K C 0.839 177.440 176.600 0.002 0.000 1.031 137 K CA 1.027 57.317 56.287 0.006 0.000 1.019 137 K CB 0.382 32.902 32.500 0.033 0.000 0.918 137 K HN 0.963 nan 8.250 nan 0.000 0.476 138 G N 2.098 110.669 108.800 -0.383 0.000 2.194 138 G HA2 -0.302 3.659 3.960 0.001 0.000 0.236 138 G HA3 -0.302 3.659 3.960 0.001 0.000 0.236 138 G C 0.139 175.112 174.900 0.120 0.000 0.987 138 G CA -0.034 44.748 45.100 -0.531 0.000 0.635 138 G HN 0.616 nan 8.290 nan 0.000 0.520 139 Q N 1.234 121.013 119.800 -0.035 0.000 2.364 139 Q HA 0.467 4.808 4.340 0.001 0.000 0.267 139 Q C 0.164 176.033 176.000 -0.218 0.000 0.999 139 Q CA 0.419 55.987 55.803 -0.392 0.000 0.886 139 Q CB 0.341 28.828 28.738 -0.419 0.000 1.243 139 Q HN 0.249 nan 8.270 nan 0.000 0.415 140 T N 3.060 117.450 114.554 -0.273 0.000 2.901 140 T HA 0.350 4.700 4.350 0.001 0.000 0.301 140 T C -0.455 174.216 174.700 -0.048 0.000 1.012 140 T CA -0.443 61.586 62.100 -0.119 0.000 1.135 140 T CB 0.558 69.327 68.868 -0.165 0.000 0.936 140 T HN 0.478 nan 8.240 nan 0.000 0.539 141 V N 1.678 121.624 119.914 0.054 0.000 2.823 141 V HA 0.721 4.841 4.120 0.001 0.000 0.312 141 V C -0.354 175.811 176.094 0.118 0.000 1.072 141 V CA -1.480 60.853 62.300 0.055 0.000 0.937 141 V CB 1.933 33.758 31.823 0.003 0.000 1.013 141 V HN 0.796 nan 8.190 nan 0.000 0.430 142 R N 2.459 122.965 120.500 0.010 0.000 2.428 142 R HA 0.798 5.139 4.340 0.001 0.000 0.294 142 R C -1.342 174.848 176.300 -0.183 0.000 1.000 142 R CA -0.665 55.292 56.100 -0.238 0.000 0.960 142 R CB 1.275 31.401 30.300 -0.291 0.000 1.076 142 R HN 0.888 nan 8.270 nan 0.000 0.475 143 L N 4.053 125.135 121.223 -0.235 0.000 2.386 143 L HA 0.416 4.757 4.340 0.001 0.000 0.271 143 L C -0.240 176.540 176.870 -0.151 0.000 0.993 143 L CA -1.313 53.441 54.840 -0.143 0.000 0.819 143 L CB 1.783 43.780 42.059 -0.103 0.000 1.294 143 L HN 0.773 nan 8.230 nan 0.000 0.414 144 N N 0.981 119.619 118.700 -0.104 0.000 2.418 144 N HA 0.127 4.868 4.740 0.001 0.000 0.283 144 N C 0.472 175.938 175.510 -0.073 0.000 1.267 144 N CA -0.555 52.440 53.050 -0.091 0.000 0.975 144 N CB 0.400 38.845 38.487 -0.070 0.000 1.167 144 N HN 0.595 nan 8.380 nan 0.000 0.581 145 E N -0.895 119.269 120.200 -0.060 0.000 2.204 145 E HA -0.119 4.232 4.350 0.001 0.000 0.195 145 E C 1.220 177.796 176.600 -0.040 0.000 0.990 145 E CA 1.417 57.788 56.400 -0.048 0.000 0.821 145 E CB -0.298 29.379 29.700 -0.039 0.000 0.750 145 E HN 0.695 nan 8.360 nan 0.000 0.477 146 A N 1.151 123.948 122.820 -0.039 0.000 2.235 146 A HA 0.068 4.389 4.320 0.001 0.000 0.208 146 A C 1.319 178.882 177.584 -0.034 0.000 1.172 146 A CA 0.175 52.193 52.037 -0.032 0.000 0.786 146 A CB -0.440 18.543 19.000 -0.029 0.000 0.804 146 A HN 0.323 nan 8.150 nan 0.000 0.479 147 L N -0.983 120.215 121.223 -0.041 0.000 4.089 147 L HA -0.176 4.164 4.340 0.001 0.000 0.408 147 L C -0.137 176.712 176.870 -0.035 0.000 1.184 147 L CA 0.318 55.133 54.840 -0.041 0.000 0.947 147 L CB -2.852 39.186 42.059 -0.035 0.000 2.066 147 L HN 0.292 nan 8.230 nan 0.000 0.851 148 T N 0.374 114.906 114.554 -0.037 0.000 2.869 148 T HA 0.414 4.764 4.350 0.001 0.000 0.295 148 T C 0.640 175.315 174.700 -0.041 0.000 0.987 148 T CA -0.410 61.671 62.100 -0.032 0.000 1.109 148 T CB 2.087 70.937 68.868 -0.030 0.000 0.932 148 T HN 0.034 nan 8.240 nan 0.000 0.518 149 V N 4.824 124.718 119.914 -0.032 0.000 2.446 149 V HA 0.075 4.196 4.120 0.001 0.000 0.276 149 V C 1.309 177.379 176.094 -0.040 0.000 1.030 149 V CA 0.175 62.453 62.300 -0.037 0.000 1.033 149 V CB 0.642 32.451 31.823 -0.023 0.000 0.993 149 V HN 0.883 nan 8.190 nan 0.000 0.477 150 V N 1.457 121.338 119.914 -0.054 0.000 3.605 150 V HA 0.511 4.632 4.120 0.001 0.000 0.284 150 V C 0.315 176.384 176.094 -0.042 0.000 1.386 150 V CA 0.288 62.559 62.300 -0.049 0.000 1.053 150 V CB 0.041 31.828 31.823 -0.060 0.000 0.857 150 V HN 0.846 nan 8.190 nan 0.000 0.436 151 E N -0.065 120.111 120.200 -0.041 0.000 2.400 151 E HA 0.672 5.023 4.350 0.001 0.000 0.285 151 E C -1.303 175.285 176.600 -0.020 0.000 1.005 151 E CA -0.150 56.234 56.400 -0.027 0.000 0.816 151 E CB 2.059 31.747 29.700 -0.019 0.000 1.220 151 E HN 0.448 nan 8.360 nan 0.000 0.426 152 A N 2.067 124.871 122.820 -0.027 0.000 2.324 152 A HA 0.857 5.177 4.320 0.001 0.000 0.330 152 A C 0.077 177.627 177.584 -0.057 0.000 1.165 152 A CA 0.321 52.329 52.037 -0.048 0.000 0.813 152 A CB 1.469 20.430 19.000 -0.064 0.000 1.197 152 A HN 0.609 nan 8.150 nan 0.000 0.484 153 G N -0.246 108.497 108.800 -0.096 0.000 3.211 153 G HA2 0.589 4.550 3.960 0.001 0.000 0.167 153 G HA3 0.589 4.550 3.960 0.001 0.000 0.167 153 G C 0.527 175.285 174.900 -0.236 0.000 1.212 153 G CA 0.514 45.546 45.100 -0.112 0.000 0.928 153 G HN 1.047 nan 8.290 nan 0.000 0.607 154 T N -2.139 112.259 114.554 -0.260 0.000 2.983 154 T HA 0.635 4.986 4.350 0.001 0.000 0.225 154 T C -0.441 173.849 174.700 -0.684 0.000 0.929 154 T CA -0.170 61.703 62.100 -0.378 0.000 1.413 154 T CB 0.230 69.038 68.868 -0.100 0.000 2.852 154 T HN 0.162 nan 8.240 nan 0.000 0.430 155 F N 1.038 120.935 119.950 -0.088 0.000 2.565 155 F HA 0.459 4.987 4.527 0.001 0.000 0.313 155 F C 0.100 175.701 175.800 -0.332 0.000 1.091 155 F CA -1.204 56.706 58.000 -0.149 0.000 0.915 155 F CB 1.538 40.546 39.000 0.014 0.000 1.208 155 F HN 0.474 nan 8.300 nan 0.000 0.453 156 E N 0.971 120.859 120.200 -0.521 0.000 2.653 156 E HA 0.120 4.471 4.350 0.001 0.000 0.264 156 E C 0.128 176.501 176.600 -0.378 0.000 0.949 156 E CA 0.517 56.547 56.400 -0.616 0.000 0.953 156 E CB 0.603 29.647 29.700 -1.094 0.000 0.925 156 E HN 0.741 nan 8.360 nan 0.000 0.475 157 A N 3.214 125.908 122.820 -0.209 0.000 2.419 157 A HA 0.200 4.521 4.320 0.001 0.000 0.233 157 A C 0.243 177.790 177.584 -0.062 0.000 1.217 157 A CA 0.030 52.012 52.037 -0.093 0.000 0.944 157 A CB 0.586 19.548 19.000 -0.063 0.000 1.025 157 A HN 0.358 nan 8.150 nan 0.000 0.524 158 V N -4.479 115.386 119.914 -0.081 0.000 3.130 158 V HA 1.002 5.123 4.120 0.001 0.000 0.310 158 V C 0.042 176.123 176.094 -0.022 0.000 1.158 158 V CA -0.223 62.055 62.300 -0.038 0.000 1.029 158 V CB 1.007 32.807 31.823 -0.037 0.000 1.057 158 V HN 1.571 nan 8.190 nan 0.000 0.436 159 G N 0.747 109.553 108.800 0.010 0.000 2.340 159 G HA2 0.207 4.168 3.960 0.001 0.000 0.282 159 G HA3 0.207 4.168 3.960 0.001 0.000 0.282 159 G C -0.998 173.932 174.900 0.050 0.000 1.312 159 G CA -0.223 44.900 45.100 0.038 0.000 0.942 159 G HN 1.297 nan 8.290 nan 0.000 0.495 160 E N -0.463 119.778 120.200 0.067 0.000 2.398 160 E HA 0.410 4.761 4.350 0.001 0.000 0.263 160 E C -0.273 176.372 176.600 0.075 0.000 1.046 160 E CA -0.386 56.052 56.400 0.064 0.000 0.908 160 E CB 0.385 30.129 29.700 0.073 0.000 0.963 160 E HN 0.321 nan 8.360 nan 0.000 0.431 161 I N 3.119 123.726 120.570 0.061 0.000 2.418 161 I HA 0.224 4.395 4.170 0.001 0.000 0.287 161 I C -0.350 175.801 176.117 0.056 0.000 1.008 161 I CA -0.443 60.892 61.300 0.058 0.000 1.104 161 I CB 1.197 39.223 38.000 0.044 0.000 1.264 161 I HN 0.389 nan 8.210 nan 0.000 0.438 162 S N 3.531 119.259 115.700 0.047 0.000 2.648 162 S HA 0.602 5.073 4.470 0.001 0.000 0.305 162 S C -0.084 174.527 174.600 0.018 0.000 1.094 162 S CA -0.515 57.705 58.200 0.034 0.000 0.983 162 S CB 2.145 65.358 63.200 0.022 0.000 1.101 162 S HN 0.571 nan 8.310 nan 0.000 0.514 163 T N 2.554 117.113 114.554 0.008 0.000 2.767 163 T HA 0.318 4.669 4.350 0.001 0.000 0.288 163 T C -0.204 174.488 174.700 -0.013 0.000 0.963 163 T CA -0.438 61.662 62.100 -0.001 0.000 1.019 163 T CB 0.483 69.350 68.868 -0.001 0.000 0.923 163 T HN 0.385 nan 8.240 nan 0.000 0.468 164 L N 4.218 125.432 121.223 -0.016 0.000 2.534 164 L HA 0.203 4.543 4.340 0.001 0.000 0.271 164 L C 1.476 178.329 176.870 -0.028 0.000 1.178 164 L CA 0.429 55.253 54.840 -0.026 0.000 0.907 164 L CB 0.061 42.105 42.059 -0.025 0.000 1.164 164 L HN 0.640 nan 8.230 nan 0.000 0.482 165 R N 3.427 123.906 120.500 -0.035 0.000 2.055 165 R HA 0.132 4.473 4.340 0.001 0.000 0.221 165 R C -0.393 175.885 176.300 -0.036 0.000 1.154 165 R CA 1.163 57.242 56.100 -0.034 0.000 0.975 165 R CB 0.321 30.598 30.300 -0.039 0.000 0.869 165 R HN 0.878 nan 8.270 nan 0.000 0.437 166 E N -0.452 119.722 120.200 -0.044 0.000 2.388 166 E HA 0.200 4.551 4.350 0.001 0.000 0.281 166 E C -1.207 175.360 176.600 -0.054 0.000 1.046 166 E CA -0.724 55.649 56.400 -0.044 0.000 0.825 166 E CB 0.924 30.599 29.700 -0.042 0.000 1.243 166 E HN 0.042 nan 8.360 nan 0.000 0.438 167 I N 2.267 122.806 120.570 -0.052 0.000 2.441 167 I HA 0.102 4.272 4.170 0.001 0.000 0.287 167 I C 0.125 176.206 176.117 -0.060 0.000 1.049 167 I CA -0.726 60.538 61.300 -0.059 0.000 1.381 167 I CB 0.307 38.273 38.000 -0.057 0.000 1.409 167 I HN 0.420 nan 8.210 nan 0.000 0.523 168 L N 5.086 126.268 121.223 -0.069 0.000 2.474 168 L HA 0.093 4.434 4.340 0.001 0.000 0.259 168 L C 1.633 178.475 176.870 -0.047 0.000 1.232 168 L CA 0.856 55.658 54.840 -0.064 0.000 0.821 168 L CB 0.263 42.273 42.059 -0.083 0.000 1.108 168 L HN 0.762 nan 8.230 nan 0.000 0.495 169 A N 0.871 123.668 122.820 -0.037 0.000 1.927 169 A HA -0.255 4.066 4.320 0.001 0.000 0.220 169 A C 1.608 179.184 177.584 -0.014 0.000 1.185 169 A CA 1.921 53.944 52.037 -0.024 0.000 0.639 169 A CB -1.038 17.952 19.000 -0.017 0.000 0.820 169 A HN 0.942 nan 8.150 nan 0.000 0.451 170 D N -1.804 118.599 120.400 0.004 0.000 2.350 170 D HA 0.175 4.815 4.640 0.001 0.000 0.216 170 D C 1.326 177.632 176.300 0.010 0.000 0.968 170 D CA 1.276 55.307 54.000 0.052 0.000 0.894 170 D CB -0.907 39.964 40.800 0.118 0.000 0.909 170 D HN 0.963 nan 8.370 nan 0.000 0.520 171 G N -0.173 108.591 108.800 -0.060 0.000 2.189 171 G HA2 -0.388 3.573 3.960 0.001 0.000 0.267 171 G HA3 -0.388 3.573 3.960 0.001 0.000 0.267 171 G C 0.788 175.532 174.900 -0.261 0.000 0.975 171 G CA 0.803 45.799 45.100 -0.174 0.000 0.644 171 G HN 0.597 nan 8.290 nan 0.000 0.537 172 H N -0.766 118.341 119.070 0.062 0.000 2.893 172 H HA 0.406 4.963 4.556 0.001 0.000 0.270 172 H C 1.408 176.808 175.328 0.120 0.000 1.095 172 H CA -0.017 56.109 56.048 0.129 0.000 1.186 172 H CB 0.605 30.510 29.762 0.238 0.000 1.562 172 H HN 0.358 nan 8.280 nan 0.000 0.536 173 R N 0.392 120.926 120.500 0.057 0.000 2.854 173 R HA 0.794 5.135 4.340 0.001 0.000 0.271 173 R C -1.201 175.026 176.300 -0.122 0.000 0.994 173 R CA -0.950 55.071 56.100 -0.132 0.000 0.945 173 R CB 2.304 32.410 30.300 -0.324 0.000 1.194 173 R HN 0.085 nan 8.270 nan 0.000 0.476 174 A N 1.939 124.667 122.820 -0.154 0.000 2.435 174 A HA 0.489 4.810 4.320 0.001 0.000 0.304 174 A C -1.299 176.205 177.584 -0.132 0.000 1.064 174 A CA -0.712 51.254 52.037 -0.118 0.000 0.727 174 A CB 1.421 20.367 19.000 -0.091 0.000 1.284 174 A HN 0.670 nan 8.150 nan 0.000 0.415 175 L N 3.457 124.618 121.223 -0.104 0.000 2.260 175 L HA 0.633 4.973 4.340 0.001 0.000 0.289 175 L C -0.509 176.316 176.870 -0.074 0.000 1.057 175 L CA -0.580 54.203 54.840 -0.095 0.000 0.811 175 L CB 0.845 42.855 42.059 -0.082 0.000 1.184 175 L HN 0.707 nan 8.230 nan 0.000 0.429 176 V N 3.294 123.164 119.914 -0.072 0.000 2.864 176 V HA 0.690 4.811 4.120 0.001 0.000 0.314 176 V C -0.661 175.406 176.094 -0.045 0.000 1.073 176 V CA -0.623 61.646 62.300 -0.053 0.000 0.956 176 V CB 1.999 33.794 31.823 -0.047 0.000 1.023 176 V HN 0.409 nan 8.190 nan 0.000 0.435 177 V N 3.181 123.076 119.914 -0.032 0.000 2.444 177 V HA 0.812 4.932 4.120 0.001 0.000 0.294 177 V C 0.879 176.962 176.094 -0.019 0.000 1.022 177 V CA 0.456 62.736 62.300 -0.033 0.000 0.850 177 V CB 0.957 32.760 31.823 -0.032 0.000 0.992 177 V HN 1.321 nan 8.190 nan 0.000 0.426 178 G N 1.784 110.567 108.800 -0.028 0.000 2.531 178 G HA2 0.335 4.295 3.960 0.001 0.000 0.281 178 G HA3 0.335 4.295 3.960 0.001 0.000 0.281 178 G C 0.732 175.617 174.900 -0.025 0.000 1.382 178 G CA 0.284 45.384 45.100 -0.001 0.000 1.045 178 G HN 1.036 nan 8.290 nan 0.000 0.533 179 H N -2.493 116.577 119.070 -0.000 0.000 2.421 179 H HA 0.277 4.834 4.556 0.001 0.000 0.298 179 H C 1.417 176.744 175.328 -0.000 0.000 1.087 179 H CA 1.438 57.487 56.048 0.001 0.000 1.330 179 H CB 0.108 29.873 29.762 0.005 0.000 1.388 179 H HN 0.420 nan 8.280 nan 0.000 0.526 180 A N 0.694 123.173 122.820 -0.569 0.000 2.911 180 A HA 0.241 4.562 4.320 0.001 0.000 0.304 180 A C -0.254 177.210 177.584 -0.201 0.000 1.144 180 A CA -0.042 51.803 52.037 -0.319 0.000 0.988 180 A CB -0.175 18.595 19.000 -0.383 0.000 1.141 180 A HN 0.394 nan 8.150 nan 0.000 0.552 181 D N 0.839 121.154 120.400 -0.142 0.000 2.882 181 D HA -0.151 4.490 4.640 0.001 0.000 0.229 181 D C 0.168 176.408 176.300 -0.100 0.000 1.167 181 D CA 1.621 55.565 54.000 -0.094 0.000 0.759 181 D CB -1.165 39.596 40.800 -0.064 0.000 1.088 181 D HN 0.852 nan 8.370 nan 0.000 0.425 182 E N 0.707 120.826 120.200 -0.135 0.000 2.324 182 E HA 0.187 4.538 4.350 0.001 0.000 0.271 182 E C 0.042 176.599 176.600 -0.072 0.000 1.028 182 E CA 0.294 56.633 56.400 -0.101 0.000 0.890 182 E CB 0.996 30.630 29.700 -0.110 0.000 1.004 182 E HN 0.277 nan 8.360 nan 0.000 0.431 183 E N 3.373 123.535 120.200 -0.062 0.000 2.191 183 E HA 0.422 4.772 4.350 0.001 0.000 0.278 183 E C -0.273 176.290 176.600 -0.063 0.000 0.972 183 E CA -0.610 55.755 56.400 -0.059 0.000 0.804 183 E CB 1.590 31.256 29.700 -0.056 0.000 1.110 183 E HN 0.373 nan 8.360 nan 0.000 0.394 184 R N 1.039 121.496 120.500 -0.070 0.000 2.808 184 R HA 0.510 4.851 4.340 0.001 0.000 0.272 184 R C -1.094 175.136 176.300 -0.116 0.000 0.995 184 R CA -0.946 55.101 56.100 -0.088 0.000 0.917 184 R CB 1.906 32.159 30.300 -0.079 0.000 1.217 184 R HN 0.225 nan 8.270 nan 0.000 0.471 185 V N 2.525 122.347 119.914 -0.153 0.000 2.427 185 V HA 0.440 4.561 4.120 0.001 0.000 0.286 185 V C 0.046 175.974 176.094 -0.276 0.000 1.034 185 V CA -0.576 61.593 62.300 -0.217 0.000 0.893 185 V CB 1.451 33.121 31.823 -0.256 0.000 0.982 185 V HN 0.589 nan 8.190 nan 0.000 0.452 186 V N 0.809 120.545 119.914 -0.297 0.000 3.001 186 V HA 0.666 4.787 4.120 0.001 0.000 0.314 186 V C -0.947 174.887 176.094 -0.433 0.000 1.099 186 V CA -1.368 60.723 62.300 -0.349 0.000 0.989 186 V CB 1.677 33.364 31.823 -0.226 0.000 1.040 186 V HN 0.810 nan 8.190 nan 0.000 0.434 187 W N 1.419 122.390 121.300 -0.548 0.000 2.202 187 W HA 0.646 5.307 4.660 0.001 0.000 0.332 187 W C -0.077 176.099 176.519 -0.572 0.000 1.263 187 W CA -0.586 56.360 57.345 -0.665 0.000 1.223 187 W CB 0.834 29.510 29.460 -1.307 0.000 1.128 187 W HN 0.497 nan 8.180 nan 0.000 0.573 188 L N 3.834 125.068 121.223 0.019 0.000 2.281 188 L HA 0.418 4.758 4.340 0.001 0.000 0.285 188 L C 0.745 177.736 176.870 0.202 0.000 1.074 188 L CA -0.853 54.019 54.840 0.052 0.000 0.817 188 L CB 0.227 42.317 42.059 0.051 0.000 1.168 188 L HN 0.507 nan 8.230 nan 0.000 0.434 189 A N 2.188 125.136 122.820 0.212 0.000 2.483 189 A HA 0.019 4.340 4.320 0.001 0.000 0.238 189 A C 0.994 178.619 177.584 0.067 0.000 1.070 189 A CA -0.351 51.813 52.037 0.212 0.000 0.770 189 A CB 0.164 19.180 19.000 0.026 0.000 1.008 189 A HN 0.852 nan 8.150 nan 0.000 0.497 190 D N 1.693 122.152 120.400 0.099 0.000 2.191 190 D HA -0.174 4.467 4.640 0.001 0.000 0.190 190 D C -0.548 175.740 176.300 -0.020 0.000 1.007 190 D CA 2.444 56.489 54.000 0.074 0.000 0.865 190 D CB -1.269 39.613 40.800 0.137 0.000 0.929 190 D HN 0.508 nan 8.370 nan 0.000 0.447 191 P HA -0.087 nan 4.420 nan 0.000 0.222 191 P C 1.818 179.060 177.300 -0.098 0.000 1.147 191 P CA 0.716 63.723 63.100 -0.155 0.000 0.790 191 P CB -0.060 31.444 31.700 -0.326 0.000 0.780 192 L N -0.467 120.704 121.223 -0.087 0.000 2.217 192 L HA 0.003 4.344 4.340 0.001 0.000 0.211 192 L C 2.072 178.925 176.870 -0.027 0.000 1.107 192 L CA 1.181 55.992 54.840 -0.048 0.000 0.783 192 L CB -0.440 41.598 42.059 -0.035 0.000 0.919 192 L HN 0.007 nan 8.230 nan 0.000 0.442 193 I N -3.634 116.928 120.570 -0.012 0.000 3.833 193 I HA 0.382 4.553 4.170 0.001 0.000 0.328 193 I C 0.693 176.808 176.117 -0.005 0.000 1.554 193 I CA -0.710 60.580 61.300 -0.016 0.000 1.116 193 I CB 0.081 38.066 38.000 -0.026 0.000 1.182 193 I HN -0.125 nan 8.210 nan 0.000 0.459 194 A N 1.384 124.204 122.820 -0.000 0.000 2.548 194 A HA 0.073 4.394 4.320 0.001 0.000 0.247 194 A C 1.157 178.742 177.584 0.003 0.000 1.067 194 A CA 0.168 52.211 52.037 0.009 0.000 0.757 194 A CB 0.092 19.095 19.000 0.006 0.000 0.996 194 A HN 0.600 nan 8.150 nan 0.000 0.504 195 E N 1.062 121.267 120.200 0.008 0.000 2.268 195 E HA -0.188 4.163 4.350 0.001 0.000 0.195 195 E C 0.754 177.354 176.600 0.001 0.000 0.995 195 E CA 1.405 57.806 56.400 0.002 0.000 0.836 195 E CB 0.025 29.730 29.700 0.007 0.000 0.763 195 E HN 0.953 nan 8.360 nan 0.000 0.491 196 D N -0.409 119.994 120.400 0.005 0.000 2.352 196 D HA -0.059 4.582 4.640 0.001 0.000 0.232 196 D C 0.125 176.426 176.300 0.001 0.000 1.055 196 D CA 0.139 54.142 54.000 0.004 0.000 0.891 196 D CB -0.135 40.669 40.800 0.007 0.000 0.897 196 D HN 0.090 nan 8.370 nan 0.000 0.529 197 L N 0.854 122.075 121.223 -0.003 0.000 2.416 197 L HA 0.271 4.611 4.340 0.001 0.000 0.272 197 L C -1.363 175.504 176.870 -0.006 0.000 1.161 197 L CA -1.702 53.135 54.840 -0.005 0.000 0.845 197 L CB 0.169 42.222 42.059 -0.010 0.000 1.119 197 L HN -0.052 nan 8.230 nan 0.000 0.464 210 R N 0.443 120.944 120.500 0.002 0.000 2.808 210 R HA 0.871 5.212 4.340 0.001 0.000 0.272 210 R C -2.981 173.319 176.300 0.000 0.000 0.995 210 R CA -1.712 54.389 56.100 0.002 0.000 0.917 210 R CB -0.440 29.862 30.300 0.002 0.000 1.217 210 R HN -0.076 nan 8.270 nan 0.000 0.471 211 P HA -0.002 nan 4.420 nan 0.000 0.266 211 P C -1.100 176.198 177.300 -0.004 0.000 1.180 211 P CA 0.165 63.263 63.100 -0.003 0.000 0.765 211 P CB 0.368 32.066 31.700 -0.002 0.000 0.806 212 R N -0.097 120.399 120.500 -0.007 0.000 2.780 212 R HA 0.387 4.728 4.340 0.001 0.000 0.280 212 R C -1.163 175.130 176.300 -0.012 0.000 1.016 212 R CA -1.381 54.714 56.100 -0.008 0.000 0.854 212 R CB 0.788 31.084 30.300 -0.007 0.000 1.293 212 R HN 0.357 nan 8.270 nan 0.000 0.483 213 K N 1.627 122.019 120.400 -0.013 0.000 2.295 213 K HA 0.269 4.590 4.320 0.001 0.000 0.270 213 K C -0.457 176.132 176.600 -0.017 0.000 1.011 213 K CA -0.631 55.645 56.287 -0.017 0.000 0.953 213 K CB 0.734 33.222 32.500 -0.019 0.000 0.956 213 K HN 0.440 nan 8.250 nan 0.000 0.477 214 L N 2.737 123.948 121.223 -0.021 0.000 2.439 214 L HA 0.225 4.566 4.340 0.001 0.000 0.269 214 L C 0.599 177.456 176.870 -0.021 0.000 1.179 214 L CA -0.160 54.667 54.840 -0.020 0.000 0.828 214 L CB 0.413 42.457 42.059 -0.025 0.000 1.106 214 L HN 0.686 nan 8.230 nan 0.000 0.467 215 R N 2.274 122.764 120.500 -0.018 0.000 2.795 215 R HA 0.461 4.802 4.340 0.001 0.000 0.275 215 R C -2.607 173.682 176.300 -0.018 0.000 0.981 215 R CA -2.149 53.940 56.100 -0.018 0.000 0.917 215 R CB 1.525 31.816 30.300 -0.014 0.000 1.202 215 R HN 0.286 nan 8.270 nan 0.000 0.469 216 P HA -0.006 nan 4.420 nan 0.000 0.266 216 P C 0.609 177.900 177.300 -0.014 0.000 1.195 216 P CA 1.010 64.099 63.100 -0.019 0.000 0.768 216 P CB 0.537 32.225 31.700 -0.020 0.000 0.838 217 G N 1.510 110.302 108.800 -0.013 0.000 2.213 217 G HA2 -0.186 3.775 3.960 0.001 0.000 0.236 217 G HA3 -0.186 3.775 3.960 0.001 0.000 0.236 217 G C -0.011 174.885 174.900 -0.006 0.000 0.991 217 G CA -0.298 44.797 45.100 -0.009 0.000 0.629 217 G HN 0.504 nan 8.290 nan 0.000 0.517 218 D N 1.203 121.599 120.400 -0.007 0.000 2.372 218 D HA 0.508 5.148 4.640 0.001 0.000 0.243 218 D C 0.447 176.747 176.300 0.000 0.000 1.121 218 D CA 0.453 54.451 54.000 -0.004 0.000 0.898 218 D CB 1.229 42.025 40.800 -0.006 0.000 1.202 218 D HN 0.147 nan 8.370 nan 0.000 0.428 219 S N 1.133 116.837 115.700 0.007 0.000 2.475 219 S HA 0.409 4.880 4.470 0.001 0.000 0.281 219 S C 0.077 174.689 174.600 0.020 0.000 1.198 219 S CA -0.656 57.553 58.200 0.014 0.000 1.063 219 S CB 0.460 63.670 63.200 0.018 0.000 0.972 219 S HN 0.194 nan 8.310 nan 0.000 0.486 220 L N 3.342 124.579 121.223 0.024 0.000 2.341 220 L HA 0.500 4.840 4.340 0.001 0.000 0.278 220 L C -0.480 176.430 176.870 0.066 0.000 1.005 220 L CA -1.057 53.804 54.840 0.036 0.000 0.818 220 L CB 1.398 43.466 42.059 0.015 0.000 1.259 220 L HN 0.455 nan 8.230 nan 0.000 0.418 221 L N 5.398 126.684 121.223 0.105 0.000 2.418 221 L HA 0.381 4.722 4.340 0.001 0.000 0.274 221 L C -0.198 176.821 176.870 0.249 0.000 1.135 221 L CA 0.233 55.172 54.840 0.165 0.000 0.870 221 L CB 0.844 43.016 42.059 0.189 0.000 1.154 221 L HN 0.404 nan 8.230 nan 0.000 0.462 222 V N 1.573 121.618 119.914 0.217 0.000 3.001 222 V HA 0.692 4.813 4.120 0.001 0.000 0.314 222 V C -0.978 175.287 176.094 0.286 0.000 1.099 222 V CA -0.819 61.599 62.300 0.197 0.000 0.989 222 V CB 1.959 33.824 31.823 0.070 0.000 1.040 222 V HN 0.749 nan 8.190 nan 0.000 0.434 223 D N 1.772 122.356 120.400 0.307 0.000 2.462 223 D HA 0.353 4.993 4.640 0.001 0.000 0.245 223 D C 1.022 177.385 176.300 0.105 0.000 1.122 223 D CA 0.361 54.525 54.000 0.273 0.000 0.864 223 D CB 2.011 43.094 40.800 0.472 0.000 1.098 223 D HN 0.897 nan 8.370 nan 0.000 0.541 224 T N 1.153 115.742 114.554 0.058 0.000 3.023 224 T HA -0.037 4.313 4.350 0.001 0.000 0.266 224 T C 1.498 176.167 174.700 -0.051 0.000 1.093 224 T CA 0.456 62.556 62.100 -0.001 0.000 1.129 224 T CB 0.248 69.126 68.868 0.017 0.000 0.899 224 T HN 0.111 nan 8.240 nan 0.000 0.491 225 K N 2.161 122.530 120.400 -0.051 0.000 1.984 225 K HA 0.244 4.565 4.320 0.001 0.000 0.209 225 K C 2.683 178.878 176.600 -0.676 0.000 1.046 225 K CA 1.519 57.716 56.287 -0.150 0.000 0.934 225 K CB -1.131 31.410 32.500 0.069 0.000 0.717 225 K HN 0.480 nan 8.250 nan 0.000 0.438 226 A N 0.245 122.646 122.820 -0.699 0.000 2.066 226 A HA 0.126 4.447 4.320 0.001 0.000 0.218 226 A C 1.256 178.700 177.584 -0.233 0.000 1.157 226 A CA 1.356 52.892 52.037 -0.836 0.000 0.670 226 A CB -0.518 18.407 19.000 -0.126 0.000 0.804 226 A HN 0.438 nan 8.150 nan 0.000 0.453 227 G N -2.354 106.369 108.800 -0.129 0.000 2.248 227 G HA2 -0.251 3.710 3.960 0.001 0.000 0.263 227 G HA3 -0.251 3.710 3.960 0.001 0.000 0.263 227 G C -0.307 174.542 174.900 -0.085 0.000 1.082 227 G CA 0.402 45.450 45.100 -0.088 0.000 0.863 227 G HN 0.512 nan 8.290 nan 0.000 0.495 228 Y N -0.612 119.600 120.300 -0.146 0.000 2.512 228 Y HA 0.656 5.207 4.550 0.001 0.000 0.348 228 Y C 0.351 175.932 175.900 -0.531 0.000 0.990 228 Y CA -0.069 57.831 58.100 -0.333 0.000 1.033 228 Y CB 2.267 40.347 38.460 -0.633 0.000 1.259 228 Y HN 0.607 nan 8.280 nan 0.000 0.461 229 A N 2.353 124.971 122.820 -0.336 0.000 2.324 229 A HA 0.673 4.994 4.320 0.001 0.000 0.330 229 A C -1.025 176.331 177.584 -0.380 0.000 1.165 229 A CA -0.229 51.643 52.037 -0.275 0.000 0.813 229 A CB 0.312 19.248 19.000 -0.108 0.000 1.197 229 A HN 0.784 nan 8.150 nan 0.000 0.484 230 F N -0.157 119.849 119.950 0.092 0.000 2.699 230 F HA 0.347 4.875 4.527 0.001 0.000 0.295 230 F C 0.783 176.548 175.800 -0.059 0.000 1.052 230 F CA 0.368 58.382 58.000 0.024 0.000 1.239 230 F CB 0.723 39.766 39.000 0.072 0.000 1.018 230 F HN 0.614 nan 8.300 nan 0.000 0.627 231 E N 0.586 120.889 120.200 0.170 0.000 2.335 231 E HA 0.268 4.619 4.350 0.001 0.000 0.280 231 E C -1.079 175.554 176.600 0.056 0.000 0.918 231 E CA -0.776 55.673 56.400 0.083 0.000 0.765 231 E CB 1.897 31.654 29.700 0.095 0.000 1.218 231 E HN -0.024 nan 8.360 nan 0.000 0.425 232 R N 4.860 125.375 120.500 0.025 0.000 2.298 232 R HA 0.280 4.621 4.340 0.001 0.000 0.310 232 R C -0.517 175.796 176.300 0.022 0.000 1.068 232 R CA -0.317 55.794 56.100 0.019 0.000 0.957 232 R CB 0.453 30.756 30.300 0.005 0.000 1.003 232 R HN 0.367 nan 8.270 nan 0.000 0.454 233 I N 7.264 127.848 120.570 0.023 0.000 2.328 233 I HA 0.315 4.486 4.170 0.001 0.000 0.287 233 I C -2.090 174.036 176.117 0.014 0.000 1.012 233 I CA -3.135 58.178 61.300 0.021 0.000 1.195 233 I CB 0.993 39.010 38.000 0.027 0.000 1.350 233 I HN 0.504 nan 8.210 nan 0.000 0.464 234 P HA 0.217 nan 4.420 nan 0.000 0.268 234 P C -0.501 176.803 177.300 0.008 0.000 1.205 234 P CA -0.207 62.898 63.100 0.008 0.000 0.771 234 P CB 0.784 32.488 31.700 0.006 0.000 0.858 235 K N 1.757 122.161 120.400 0.007 0.000 2.274 235 K HA 0.618 4.939 4.320 0.001 0.000 0.262 235 K C -0.250 176.353 176.600 0.004 0.000 0.961 235 K CA -0.774 55.517 56.287 0.006 0.000 0.833 235 K CB 2.072 34.576 32.500 0.007 0.000 1.102 235 K HN 0.488 nan 8.250 nan 0.000 0.436 236 A N 3.191 126.014 122.820 0.004 0.000 2.445 236 A HA 0.077 4.398 4.320 0.001 0.000 0.242 236 A C 0.103 177.689 177.584 0.003 0.000 1.075 236 A CA -0.260 51.779 52.037 0.003 0.000 0.777 236 A CB 0.218 19.220 19.000 0.003 0.000 1.013 236 A HN 0.644 nan 8.150 nan 0.000 0.493 237 E N 1.189 121.390 120.200 0.002 0.000 2.413 237 E HA -0.027 4.324 4.350 0.001 0.000 0.263 237 E C 1.315 177.916 176.600 0.002 0.000 1.015 237 E CA 0.103 56.504 56.400 0.002 0.000 0.916 237 E CB 0.939 30.640 29.700 0.001 0.000 0.947 237 E HN 0.521 nan 8.360 nan 0.000 0.440 238 V N 3.558 123.473 119.914 0.002 0.000 2.332 238 V HA -0.287 3.834 4.120 0.001 0.000 0.248 238 V C 2.183 178.278 176.094 0.002 0.000 1.055 238 V CA 2.471 64.773 62.300 0.002 0.000 1.038 238 V CB -0.359 31.465 31.823 0.003 0.000 0.651 238 V HN 0.697 nan 8.190 nan 0.000 0.450 239 E N -0.559 119.642 120.200 0.002 0.000 2.110 239 E HA -0.280 4.071 4.350 0.001 0.000 0.193 239 E C 1.753 178.354 176.600 0.001 0.000 0.988 239 E CA 1.804 58.205 56.400 0.001 0.000 0.804 239 E CB -0.783 28.918 29.700 0.001 0.000 0.745 239 E HN 0.647 nan 8.360 nan 0.000 0.458 240 D N 1.270 121.670 120.400 0.001 0.000 2.117 240 D HA -0.068 4.573 4.640 0.001 0.000 0.197 240 D C 2.226 178.527 176.300 0.001 0.000 0.987 240 D CA 0.969 54.970 54.000 0.001 0.000 0.829 240 D CB -0.214 40.587 40.800 0.001 0.000 0.961 240 D HN 0.173 nan 8.370 nan 0.000 0.460 241 L N -0.128 121.096 121.223 0.002 0.000 2.109 241 L HA -0.084 4.257 4.340 0.001 0.000 0.207 241 L C 2.354 179.225 176.870 0.001 0.000 1.086 241 L CA 0.424 55.265 54.840 0.002 0.000 0.760 241 L CB -0.248 41.813 42.059 0.002 0.000 0.910 241 L HN -0.027 nan 8.230 nan 0.000 0.437 242 V N -0.107 119.808 119.914 0.001 0.000 2.407 242 V HA -0.277 3.843 4.120 0.001 0.000 0.248 242 V C 2.403 178.498 176.094 0.001 0.000 1.055 242 V CA 1.350 63.651 62.300 0.001 0.000 1.049 242 V CB -0.334 31.489 31.823 0.001 0.000 0.662 242 V HN 0.279 nan 8.190 nan 0.000 0.455 243 L N 0.442 121.665 121.223 0.001 0.000 2.017 243 L HA -0.194 4.147 4.340 0.001 0.000 0.208 243 L C 2.478 179.349 176.870 0.001 0.000 1.073 243 L CA 2.384 57.225 54.840 0.001 0.000 0.745 243 L CB -0.805 41.255 42.059 0.001 0.000 0.894 243 L HN 0.466 nan 8.230 nan 0.000 0.432 244 E N -0.865 119.336 120.200 0.001 0.000 2.110 244 E HA -0.294 4.057 4.350 0.001 0.000 0.193 244 E C 2.092 178.692 176.600 0.001 0.000 0.988 244 E CA 1.305 57.706 56.400 0.001 0.000 0.804 244 E CB -0.093 29.607 29.700 0.001 0.000 0.745 244 E HN 0.664 nan 8.360 nan 0.000 0.458 245 E N 0.279 120.479 120.200 0.001 0.000 2.051 245 E HA -0.197 4.153 4.350 0.001 0.000 0.192 245 E C 2.192 178.792 176.600 0.001 0.000 0.991 245 E CA 1.014 57.414 56.400 0.001 0.000 0.799 245 E CB -0.055 29.645 29.700 0.001 0.000 0.748 245 E HN 0.316 nan 8.360 nan 0.000 0.449 246 L N 0.697 121.921 121.223 0.001 0.000 2.005 246 L HA -0.049 4.292 4.340 0.001 0.000 0.207 246 L C 1.424 178.294 176.870 0.001 0.000 1.072 246 L CA 0.465 55.306 54.840 0.001 0.000 0.744 246 L CB -0.214 41.845 42.059 0.001 0.000 0.895 246 L HN 0.057 nan 8.230 nan 0.000 0.433 247 V N 0.000 119.914 119.914 0.001 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