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_G DATA FIRST_RESID 98 DATA SEQUENCE PSGYGVLLAT HDDDTVDVFT SGRKMRLTCS PNIDAASLKK GQTVRLNEAL DATA SEQUENCE TVVEAGTFEA VGEISTLREI LADGHRALVV GHADEERVVW LADPLIAEDL DATA SEQUENCE PDGXXXXXXX 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 0.000 177.272 177.300 -0.047 0.000 1.155 98 P CA 0.000 63.085 63.100 -0.024 0.000 0.800 98 P CB 0.000 31.692 31.700 -0.014 0.000 0.726 99 S N -0.695 114.964 115.700 -0.067 0.000 2.568 99 S HA 0.887 5.357 4.470 -0.000 0.000 0.293 99 S C 0.051 174.563 174.600 -0.145 0.000 1.089 99 S CA -0.451 57.670 58.200 -0.132 0.000 0.945 99 S CB 2.333 65.402 63.200 -0.217 0.000 1.077 99 S HN 0.845 nan 8.310 nan 0.000 0.485 100 G N -0.210 108.488 108.800 -0.169 0.000 2.613 100 G HA2 0.711 4.671 3.960 -0.000 0.000 0.303 100 G HA3 0.711 4.671 3.960 -0.000 0.000 0.303 100 G C -1.720 173.024 174.900 -0.259 0.000 1.312 100 G CA -0.599 44.440 45.100 -0.102 0.000 1.036 100 G HN 0.542 nan 8.290 nan 0.000 0.513 101 Y N -1.983 118.306 120.300 -0.018 0.000 2.605 101 Y HA 0.668 5.218 4.550 -0.000 0.000 0.343 101 Y C 0.654 176.550 175.900 -0.006 0.000 1.036 101 Y CA -0.102 57.986 58.100 -0.019 0.000 1.065 101 Y CB 2.740 41.186 38.460 -0.024 0.000 1.288 101 Y HN 0.895 nan 8.280 nan 0.000 0.481 102 G N -0.139 108.771 108.800 0.183 0.000 2.682 102 G HA2 0.563 4.523 3.960 -0.000 0.000 0.290 102 G HA3 0.563 4.523 3.960 -0.000 0.000 0.290 102 G C -2.267 172.711 174.900 0.129 0.000 1.425 102 G CA -0.758 44.424 45.100 0.137 0.000 0.807 102 G HN 0.408 nan 8.290 nan 0.000 0.482 103 V N 0.689 120.700 119.914 0.162 0.000 2.398 103 V HA 0.393 4.513 4.120 -0.000 0.000 0.286 103 V C -0.102 176.021 176.094 0.049 0.000 1.026 103 V CA -0.669 61.695 62.300 0.106 0.000 0.868 103 V CB 1.435 33.369 31.823 0.184 0.000 0.982 103 V HN 0.689 nan 8.190 nan 0.000 0.443 104 L N 5.996 127.190 121.223 -0.048 0.000 2.485 104 L HA 0.244 4.584 4.340 -0.000 0.000 0.279 104 L C 0.834 177.627 176.870 -0.129 0.000 1.124 104 L CA 0.786 55.586 54.840 -0.066 0.000 0.888 104 L CB 0.106 42.113 42.059 -0.087 0.000 1.217 104 L HN 0.618 nan 8.230 nan 0.000 0.464 105 L N 5.006 126.214 121.223 -0.024 0.000 2.127 105 L HA 0.380 4.720 4.340 -0.000 0.000 0.203 105 L C 0.861 177.665 176.870 -0.111 0.000 1.080 105 L CA 0.659 55.516 54.840 0.029 0.000 0.768 105 L CB -0.437 41.704 42.059 0.136 0.000 0.924 105 L HN 0.788 nan 8.230 nan 0.000 0.444 106 A N -0.618 122.122 122.820 -0.134 0.000 2.599 106 A HA 0.551 4.871 4.320 -0.000 0.000 0.294 106 A C -0.565 176.883 177.584 -0.227 0.000 1.055 106 A CA -0.377 51.516 52.037 -0.240 0.000 0.683 106 A CB 0.920 19.716 19.000 -0.339 0.000 1.278 106 A HN 0.061 nan 8.150 nan 0.000 0.412 107 T N -0.860 113.550 114.554 -0.240 0.000 2.925 107 T HA 0.808 5.158 4.350 -0.000 0.000 0.285 107 T C -0.140 174.405 174.700 -0.259 0.000 1.021 107 T CA -0.322 61.682 62.100 -0.161 0.000 1.042 107 T CB 1.061 69.882 68.868 -0.078 0.000 1.037 107 T HN 0.702 nan 8.240 nan 0.000 0.481 108 H N -0.177 118.875 119.070 -0.030 0.000 2.810 108 H HA 0.381 4.937 4.556 -0.000 0.000 0.316 108 H C 0.905 176.221 175.328 -0.020 0.000 1.426 108 H CA -0.383 55.650 56.048 -0.024 0.000 1.413 108 H CB 0.885 30.637 29.762 -0.016 0.000 1.874 108 H HN 0.797 nan 8.280 nan 0.000 0.737 109 D N -0.691 119.794 120.400 0.142 0.000 2.263 109 D HA -0.165 4.475 4.640 -0.000 0.000 0.208 109 D C 0.565 176.896 176.300 0.051 0.000 0.971 109 D CA 1.097 55.137 54.000 0.067 0.000 0.867 109 D CB -0.120 40.711 40.800 0.052 0.000 0.929 109 D HN 0.652 nan 8.370 nan 0.000 0.492 110 D N -0.953 119.485 120.400 0.063 0.000 2.462 110 D HA 0.025 4.665 4.640 -0.000 0.000 0.221 110 D C -0.219 176.094 176.300 0.022 0.000 1.173 110 D CA -0.380 53.636 54.000 0.025 0.000 0.831 110 D CB -0.346 40.453 40.800 -0.002 0.000 1.001 110 D HN -0.026 nan 8.370 nan 0.000 0.499 111 D N 0.378 120.801 120.400 0.039 0.000 2.945 111 D HA -0.144 4.496 4.640 -0.000 0.000 0.225 111 D C -0.176 176.139 176.300 0.025 0.000 1.158 111 D CA 1.440 55.456 54.000 0.027 0.000 0.805 111 D CB -1.938 38.868 40.800 0.010 0.000 1.098 111 D HN 0.578 nan 8.370 nan 0.000 0.426 112 T N -2.662 111.916 114.554 0.040 0.000 2.952 112 T HA 0.710 5.060 4.350 -0.000 0.000 0.286 112 T C 0.357 175.154 174.700 0.161 0.000 1.024 112 T CA -0.584 61.538 62.100 0.037 0.000 1.029 112 T CB 2.910 71.745 68.868 -0.055 0.000 1.094 112 T HN 0.177 nan 8.240 nan 0.000 0.515 113 V N -1.586 118.418 119.914 0.151 0.000 3.007 113 V HA 0.629 4.749 4.120 -0.000 0.000 0.311 113 V C -1.275 174.934 176.094 0.191 0.000 1.120 113 V CA -1.227 61.185 62.300 0.186 0.000 0.980 113 V CB 1.982 33.842 31.823 0.061 0.000 1.033 113 V HN 0.861 nan 8.190 nan 0.000 0.429 114 D N 1.853 122.363 120.400 0.183 0.000 2.308 114 D HA 0.638 5.278 4.640 -0.000 0.000 0.251 114 D C -0.446 175.915 176.300 0.102 0.000 1.127 114 D CA 0.220 54.314 54.000 0.156 0.000 0.876 114 D CB 1.862 42.750 40.800 0.146 0.000 1.176 114 D HN 0.544 nan 8.370 nan 0.000 0.446 115 V N 2.762 122.741 119.914 0.109 0.000 2.841 115 V HA 0.301 4.421 4.120 -0.000 0.000 0.310 115 V C -0.786 175.403 176.094 0.158 0.000 1.090 115 V CA -0.993 61.373 62.300 0.110 0.000 0.930 115 V CB 2.171 34.028 31.823 0.057 0.000 1.014 115 V HN 0.353 nan 8.190 nan 0.000 0.425 116 F N 3.261 123.256 119.950 0.075 0.000 2.391 116 F HA 0.707 5.234 4.527 -0.000 0.000 0.359 116 F C 0.230 176.077 175.800 0.080 0.000 1.122 116 F CA 0.390 58.447 58.000 0.094 0.000 1.120 116 F CB 1.199 40.280 39.000 0.135 0.000 1.142 116 F HN 0.551 nan 8.300 nan 0.000 0.483 117 T N 3.020 117.383 114.554 -0.317 0.000 2.932 117 T HA 0.327 4.677 4.350 -0.000 0.000 0.318 117 T C -0.222 174.319 174.700 -0.266 0.000 1.265 117 T CA -0.311 61.693 62.100 -0.160 0.000 1.036 117 T CB 1.293 70.131 68.868 -0.051 0.000 1.209 117 T HN 0.540 nan 8.240 nan 0.000 0.484 118 S N 1.802 117.422 115.700 -0.134 0.000 3.581 118 S HA -0.168 4.302 4.470 -0.000 0.000 0.354 118 S C 1.249 175.740 174.600 -0.181 0.000 1.059 118 S CA 1.831 59.963 58.200 -0.113 0.000 1.060 118 S CB -1.683 61.463 63.200 -0.090 0.000 0.908 118 S HN 2.187 nan 8.310 nan 0.000 0.475 119 G N 0.493 109.139 108.800 -0.256 0.000 2.155 119 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.257 119 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.257 119 G C -0.124 174.492 174.900 -0.472 0.000 0.983 119 G CA 0.871 45.851 45.100 -0.200 0.000 0.676 119 G HN 1.219 nan 8.290 nan 0.000 0.528 120 R N -1.710 118.206 120.500 -0.972 0.000 2.752 120 R HA 0.696 5.036 4.340 -0.000 0.000 0.271 120 R C -0.808 175.134 176.300 -0.595 0.000 1.026 120 R CA -1.092 54.618 56.100 -0.650 0.000 0.901 120 R CB 1.012 31.192 30.300 -0.200 0.000 1.243 120 R HN 0.119 nan 8.270 nan 0.000 0.463 121 K N 1.972 122.322 120.400 -0.083 0.000 2.258 121 K HA 0.355 4.675 4.320 -0.000 0.000 0.284 121 K C -0.943 175.677 176.600 0.033 0.000 1.051 121 K CA -0.153 56.201 56.287 0.111 0.000 0.923 121 K CB 0.833 33.478 32.500 0.242 0.000 1.046 121 K HN 0.553 nan 8.250 nan 0.000 0.474 122 M N 3.312 122.933 119.600 0.036 0.000 2.457 122 M HA 0.332 4.812 4.480 -0.000 0.000 0.300 122 M C -0.662 175.667 176.300 0.048 0.000 1.141 122 M CA -0.829 54.482 55.300 0.019 0.000 0.901 122 M CB 2.487 35.075 32.600 -0.020 0.000 1.687 122 M HN 0.466 nan 8.290 nan 0.000 0.449 123 R N 2.954 123.474 120.500 0.032 0.000 2.202 123 R HA 0.704 5.044 4.340 -0.000 0.000 0.334 123 R C -1.725 174.573 176.300 -0.002 0.000 1.036 123 R CA -0.134 55.981 56.100 0.025 0.000 0.878 123 R CB 0.553 30.834 30.300 -0.031 0.000 1.067 123 R HN 0.691 nan 8.270 nan 0.000 0.457 124 L N 2.509 123.738 121.223 0.010 0.000 2.323 124 L HA 0.517 4.857 4.340 -0.000 0.000 0.265 124 L C 0.182 177.048 176.870 -0.006 0.000 1.012 124 L CA -1.201 53.636 54.840 -0.005 0.000 0.820 124 L CB 2.350 44.407 42.059 -0.004 0.000 1.334 124 L HN 0.663 nan 8.230 nan 0.000 0.427 125 T N -2.313 112.231 114.554 -0.016 0.000 2.889 125 T HA 0.414 4.764 4.350 -0.000 0.000 0.291 125 T C -0.018 174.673 174.700 -0.014 0.000 0.995 125 T CA -0.698 61.393 62.100 -0.015 0.000 1.092 125 T CB 1.010 69.866 68.868 -0.021 0.000 0.954 125 T HN 0.472 nan 8.240 nan 0.000 0.506 126 C N 2.910 122.204 119.300 -0.010 0.000 2.443 126 C HA 0.678 5.137 4.460 -0.000 0.000 0.369 126 C C 1.409 176.389 174.990 -0.018 0.000 1.241 126 C CA -0.764 58.245 59.018 -0.015 0.000 2.413 126 C CB 0.528 28.263 27.740 -0.010 0.000 2.451 126 C HN 1.103 nan 8.230 nan 0.000 0.595 127 S N 1.369 117.056 115.700 -0.022 0.000 2.584 127 S HA 0.257 4.727 4.470 -0.000 0.000 0.273 127 S C -1.915 172.675 174.600 -0.017 0.000 1.311 127 S CA -0.735 57.452 58.200 -0.021 0.000 1.034 127 S CB 0.721 63.905 63.200 -0.026 0.000 0.939 127 S HN 0.580 nan 8.310 nan 0.000 0.513 128 P HA -0.126 nan 4.420 nan 0.000 0.218 128 P C 0.495 177.788 177.300 -0.012 0.000 1.146 128 P CA 1.138 64.231 63.100 -0.012 0.000 0.820 128 P CB -0.196 31.497 31.700 -0.011 0.000 0.778 129 N N -0.939 117.752 118.700 -0.015 0.000 2.609 129 N HA -0.016 4.724 4.740 -0.000 0.000 0.190 129 N C 0.458 175.959 175.510 -0.015 0.000 1.157 129 N CA 0.623 53.665 53.050 -0.015 0.000 0.918 129 N CB -0.322 38.154 38.487 -0.017 0.000 0.978 129 N HN 0.282 nan 8.380 nan 0.000 0.448 130 I N 0.506 121.067 120.570 -0.015 0.000 2.362 130 I HA 0.057 4.226 4.170 -0.000 0.000 0.289 130 I C -0.194 175.916 176.117 -0.012 0.000 0.994 130 I CA -0.905 60.386 61.300 -0.016 0.000 1.158 130 I CB 1.535 39.523 38.000 -0.021 0.000 1.315 130 I HN -0.226 nan 8.210 nan 0.000 0.451 131 D N 6.047 126.441 120.400 -0.010 0.000 2.441 131 D HA 0.140 4.780 4.640 -0.000 0.000 0.243 131 D C 1.148 177.443 176.300 -0.008 0.000 1.257 131 D CA 0.093 54.089 54.000 -0.007 0.000 1.027 131 D CB 0.989 41.786 40.800 -0.004 0.000 1.084 131 D HN 0.643 nan 8.370 nan 0.000 0.514 132 A N 3.460 126.276 122.820 -0.007 0.000 2.131 132 A HA -0.058 4.262 4.320 -0.000 0.000 0.220 132 A C 2.148 179.727 177.584 -0.008 0.000 1.158 132 A CA 1.507 53.540 52.037 -0.007 0.000 0.665 132 A CB -0.252 18.748 19.000 0.000 0.000 0.795 132 A HN 0.577 nan 8.150 nan 0.000 0.460 133 A N 0.187 123.004 122.820 -0.005 0.000 1.930 133 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 133 A C 2.305 179.886 177.584 -0.004 0.000 1.175 133 A CA 1.954 53.988 52.037 -0.005 0.000 0.627 133 A CB -0.611 18.388 19.000 -0.001 0.000 0.815 133 A HN 1.021 nan 8.150 nan 0.000 0.443 134 S N -0.885 114.814 115.700 -0.002 0.000 2.556 134 S HA 0.362 4.832 4.470 -0.000 0.000 0.216 134 S C 0.378 174.981 174.600 0.003 0.000 0.970 134 S CA -0.521 57.682 58.200 0.004 0.000 0.912 134 S CB -0.619 62.586 63.200 0.008 0.000 0.790 134 S HN 0.327 nan 8.310 nan 0.000 0.504 135 L N 2.187 123.405 121.223 -0.010 0.000 2.525 135 L HA 0.184 4.523 4.340 -0.000 0.000 0.278 135 L C 0.427 177.295 176.870 -0.003 0.000 1.218 135 L CA 0.208 55.035 54.840 -0.020 0.000 0.878 135 L CB 0.250 42.288 42.059 -0.034 0.000 1.127 135 L HN 0.137 nan 8.230 nan 0.000 0.492 136 K N 3.678 124.088 120.400 0.016 0.000 2.201 136 K HA 0.271 4.591 4.320 -0.000 0.000 0.278 136 K C -0.416 176.233 176.600 0.083 0.000 1.027 136 K CA -0.768 55.578 56.287 0.098 0.000 0.909 136 K CB 1.104 33.758 32.500 0.258 0.000 1.062 136 K HN 0.382 nan 8.250 nan 0.000 0.465 137 K N 0.836 121.283 120.400 0.077 0.000 2.484 137 K HA -0.032 4.288 4.320 -0.000 0.000 0.280 137 K C 0.928 177.569 176.600 0.069 0.000 1.013 137 K CA 0.917 57.224 56.287 0.034 0.000 1.029 137 K CB 0.421 32.960 32.500 0.065 0.000 0.902 137 K HN 0.964 nan 8.250 nan 0.000 0.481 138 G N 1.905 110.494 108.800 -0.352 0.000 2.213 138 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.236 138 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.236 138 G C 0.153 175.112 174.900 0.097 0.000 0.991 138 G CA -0.030 44.853 45.100 -0.362 0.000 0.629 138 G HN 0.614 nan 8.290 nan 0.000 0.517 139 Q N 1.467 121.206 119.800 -0.101 0.000 2.364 139 Q HA 0.474 4.814 4.340 -0.000 0.000 0.267 139 Q C 0.221 176.056 176.000 -0.276 0.000 0.999 139 Q CA 0.424 55.930 55.803 -0.496 0.000 0.886 139 Q CB 0.332 28.808 28.738 -0.436 0.000 1.243 139 Q HN 0.263 nan 8.270 nan 0.000 0.415 140 T N 3.282 117.649 114.554 -0.312 0.000 2.888 140 T HA 0.314 4.664 4.350 -0.000 0.000 0.301 140 T C -0.394 174.270 174.700 -0.061 0.000 1.001 140 T CA -0.406 61.617 62.100 -0.128 0.000 1.147 140 T CB 0.354 69.137 68.868 -0.142 0.000 0.931 140 T HN 0.467 nan 8.240 nan 0.000 0.541 141 V N 1.710 121.639 119.914 0.026 0.000 2.914 141 V HA 0.735 4.855 4.120 -0.000 0.000 0.314 141 V C -0.290 175.817 176.094 0.021 0.000 1.084 141 V CA -1.510 60.794 62.300 0.006 0.000 0.963 141 V CB 1.939 33.746 31.823 -0.027 0.000 1.025 141 V HN 0.807 nan 8.190 nan 0.000 0.432 142 R N 2.296 122.738 120.500 -0.098 0.000 2.474 142 R HA 0.801 5.141 4.340 -0.000 0.000 0.295 142 R C -1.351 174.807 176.300 -0.235 0.000 0.980 142 R CA -0.704 55.186 56.100 -0.349 0.000 0.934 142 R CB 1.427 31.470 30.300 -0.429 0.000 1.101 142 R HN 0.889 nan 8.270 nan 0.000 0.469 143 L N 3.479 124.541 121.223 -0.270 0.000 2.342 143 L HA 0.448 4.788 4.340 -0.000 0.000 0.271 143 L C -0.190 176.584 176.870 -0.161 0.000 1.008 143 L CA -1.316 53.428 54.840 -0.161 0.000 0.818 143 L CB 1.845 43.831 42.059 -0.122 0.000 1.296 143 L HN 0.801 nan 8.230 nan 0.000 0.427 144 N N -0.084 118.551 118.700 -0.109 0.000 2.495 144 N HA 0.114 4.854 4.740 -0.000 0.000 0.294 144 N C 0.417 175.883 175.510 -0.073 0.000 1.276 144 N CA -0.580 52.416 53.050 -0.091 0.000 0.973 144 N CB 0.361 38.806 38.487 -0.070 0.000 1.143 144 N HN 0.523 nan 8.380 nan 0.000 0.589 145 E N -1.282 118.883 120.200 -0.058 0.000 2.204 145 E HA -0.129 4.221 4.350 -0.000 0.000 0.195 145 E C 0.983 177.559 176.600 -0.039 0.000 0.990 145 E CA 1.277 57.650 56.400 -0.045 0.000 0.821 145 E CB -0.222 29.456 29.700 -0.037 0.000 0.750 145 E HN 0.679 nan 8.360 nan 0.000 0.477 146 A N 0.285 123.082 122.820 -0.039 0.000 2.251 146 A HA 0.129 4.449 4.320 -0.000 0.000 0.209 146 A C 1.058 178.620 177.584 -0.037 0.000 1.187 146 A CA 0.021 52.037 52.037 -0.034 0.000 0.823 146 A CB -0.160 18.822 19.000 -0.031 0.000 0.846 146 A HN 0.310 nan 8.150 nan 0.000 0.486 147 L N -1.099 120.098 121.223 -0.044 0.000 4.192 147 L HA -0.156 4.184 4.340 -0.000 0.000 0.403 147 L C -0.165 176.680 176.870 -0.042 0.000 1.163 147 L CA 0.239 55.051 54.840 -0.045 0.000 0.937 147 L CB -2.889 39.147 42.059 -0.039 0.000 2.134 147 L HN 0.268 nan 8.230 nan 0.000 0.754 148 T N 0.523 115.051 114.554 -0.045 0.000 2.889 148 T HA 0.471 4.821 4.350 -0.000 0.000 0.291 148 T C 0.560 175.231 174.700 -0.050 0.000 0.995 148 T CA -0.385 61.691 62.100 -0.040 0.000 1.092 148 T CB 2.344 71.190 68.868 -0.037 0.000 0.954 148 T HN 0.026 nan 8.240 nan 0.000 0.506 149 V N 4.578 124.467 119.914 -0.042 0.000 2.455 149 V HA 0.124 4.244 4.120 -0.000 0.000 0.273 149 V C 1.273 177.336 176.094 -0.051 0.000 1.045 149 V CA 0.063 62.333 62.300 -0.049 0.000 0.976 149 V CB 0.853 32.655 31.823 -0.034 0.000 0.993 149 V HN 0.891 nan 8.190 nan 0.000 0.475 150 V N 1.519 121.393 119.914 -0.067 0.000 3.570 150 V HA 0.472 4.592 4.120 -0.000 0.000 0.257 150 V C 0.403 176.464 176.094 -0.056 0.000 1.272 150 V CA 0.364 62.628 62.300 -0.060 0.000 1.079 150 V CB 0.234 32.016 31.823 -0.068 0.000 0.829 150 V HN 0.801 nan 8.190 nan 0.000 0.454 151 E N 0.184 120.347 120.200 -0.063 0.000 2.372 151 E HA 0.706 5.056 4.350 -0.000 0.000 0.279 151 E C -1.249 175.325 176.600 -0.043 0.000 0.946 151 E CA -0.368 56.004 56.400 -0.048 0.000 0.769 151 E CB 2.329 32.002 29.700 -0.045 0.000 1.230 151 E HN 0.453 nan 8.360 nan 0.000 0.442 152 A N 2.457 125.252 122.820 -0.041 0.000 2.276 152 A HA 0.732 5.052 4.320 -0.000 0.000 0.316 152 A C 0.150 177.695 177.584 -0.064 0.000 1.229 152 A CA 0.261 52.262 52.037 -0.059 0.000 0.851 152 A CB 1.228 20.189 19.000 -0.065 0.000 1.165 152 A HN 0.633 nan 8.150 nan 0.000 0.513 153 G N 0.538 109.285 108.800 -0.089 0.000 3.019 153 G HA2 0.555 4.515 3.960 -0.000 0.000 0.152 153 G HA3 0.555 4.515 3.960 -0.000 0.000 0.152 153 G C 0.675 175.448 174.900 -0.211 0.000 1.320 153 G CA 0.543 45.586 45.100 -0.095 0.000 1.013 153 G HN 0.997 nan 8.290 nan 0.000 0.593 154 T N -2.457 111.960 114.554 -0.228 0.000 2.636 154 T HA 0.637 4.986 4.350 -0.000 0.000 0.199 154 T C -0.412 173.910 174.700 -0.631 0.000 0.770 154 T CA -0.290 61.620 62.100 -0.318 0.000 1.712 154 T CB 0.276 69.120 68.868 -0.040 0.000 3.035 154 T HN 0.169 nan 8.240 nan 0.000 0.396 155 F N 0.963 120.865 119.950 -0.079 0.000 2.576 155 F HA 0.467 4.994 4.527 -0.000 0.000 0.313 155 F C 0.052 175.653 175.800 -0.332 0.000 1.078 155 F CA -1.208 56.703 58.000 -0.149 0.000 0.921 155 F CB 1.664 40.667 39.000 0.005 0.000 1.232 155 F HN 0.467 nan 8.300 nan 0.000 0.459 156 E N 0.958 120.836 120.200 -0.537 0.000 2.608 156 E HA 0.152 4.502 4.350 -0.000 0.000 0.259 156 E C 0.094 176.473 176.600 -0.370 0.000 0.951 156 E CA 0.402 56.428 56.400 -0.624 0.000 0.945 156 E CB 0.703 29.733 29.700 -1.117 0.000 0.916 156 E HN 0.732 nan 8.360 nan 0.000 0.477 157 A N 3.287 125.996 122.820 -0.186 0.000 2.419 157 A HA 0.187 4.507 4.320 -0.000 0.000 0.233 157 A C 0.218 177.778 177.584 -0.040 0.000 1.217 157 A CA -0.033 51.962 52.037 -0.070 0.000 0.944 157 A CB 0.600 19.574 19.000 -0.043 0.000 1.025 157 A HN 0.362 nan 8.150 nan 0.000 0.524 158 V N -4.156 115.725 119.914 -0.056 0.000 3.007 158 V HA 0.998 5.118 4.120 -0.000 0.000 0.311 158 V C -0.060 176.034 176.094 -0.000 0.000 1.120 158 V CA -0.096 62.193 62.300 -0.018 0.000 0.980 158 V CB 1.083 32.892 31.823 -0.024 0.000 1.033 158 V HN 1.467 nan 8.190 nan 0.000 0.429 159 G N 1.658 110.475 108.800 0.028 0.000 2.350 159 G HA2 0.277 4.237 3.960 -0.000 0.000 0.282 159 G HA3 0.277 4.237 3.960 -0.000 0.000 0.282 159 G C -1.040 173.899 174.900 0.066 0.000 1.314 159 G CA -0.241 44.892 45.100 0.055 0.000 0.915 159 G HN 1.397 nan 8.290 nan 0.000 0.499 160 E N -0.249 120.002 120.200 0.084 0.000 2.373 160 E HA 0.400 4.750 4.350 -0.000 0.000 0.267 160 E C -0.147 176.504 176.600 0.085 0.000 1.032 160 E CA -0.527 55.920 56.400 0.079 0.000 0.889 160 E CB 0.451 30.206 29.700 0.091 0.000 0.984 160 E HN 0.320 nan 8.360 nan 0.000 0.425 161 I N 3.219 123.831 120.570 0.069 0.000 2.359 161 I HA 0.226 4.395 4.170 -0.000 0.000 0.294 161 I C -0.152 176.002 176.117 0.060 0.000 0.987 161 I CA -0.407 60.931 61.300 0.062 0.000 1.225 161 I CB 1.146 39.175 38.000 0.047 0.000 1.366 161 I HN 0.470 nan 8.210 nan 0.000 0.466 162 S N 3.350 119.077 115.700 0.045 0.000 2.599 162 S HA 0.533 5.003 4.470 -0.000 0.000 0.287 162 S C -0.206 174.402 174.600 0.013 0.000 1.105 162 S CA -0.590 57.627 58.200 0.028 0.000 0.899 162 S CB 2.202 65.409 63.200 0.012 0.000 1.100 162 S HN 0.574 nan 8.310 nan 0.000 0.482 163 T N 2.438 116.995 114.554 0.005 0.000 2.817 163 T HA 0.341 4.691 4.350 -0.000 0.000 0.293 163 T C -0.263 174.427 174.700 -0.016 0.000 0.964 163 T CA -0.349 61.749 62.100 -0.003 0.000 1.085 163 T CB 0.403 69.270 68.868 -0.002 0.000 0.921 163 T HN 0.377 nan 8.240 nan 0.000 0.502 164 L N 4.287 125.499 121.223 -0.018 0.000 2.418 164 L HA 0.319 4.659 4.340 -0.000 0.000 0.274 164 L C 1.455 178.307 176.870 -0.030 0.000 1.135 164 L CA 0.182 55.004 54.840 -0.029 0.000 0.870 164 L CB 0.223 42.265 42.059 -0.027 0.000 1.154 164 L HN 0.616 nan 8.230 nan 0.000 0.462 165 R N 3.402 123.880 120.500 -0.037 0.000 2.052 165 R HA 0.103 4.443 4.340 -0.000 0.000 0.224 165 R C -0.447 175.831 176.300 -0.038 0.000 1.149 165 R CA 1.308 57.386 56.100 -0.036 0.000 0.962 165 R CB 0.318 30.593 30.300 -0.042 0.000 0.856 165 R HN 0.869 nan 8.270 nan 0.000 0.433 166 E N -0.450 119.723 120.200 -0.046 0.000 2.388 166 E HA 0.203 4.553 4.350 -0.000 0.000 0.282 166 E C -1.141 175.425 176.600 -0.056 0.000 1.026 166 E CA -0.709 55.663 56.400 -0.046 0.000 0.820 166 E CB 0.917 30.590 29.700 -0.045 0.000 1.226 166 E HN 0.034 nan 8.360 nan 0.000 0.432 167 I N 2.313 122.852 120.570 -0.053 0.000 2.496 167 I HA 0.095 4.265 4.170 -0.000 0.000 0.285 167 I C 0.090 176.169 176.117 -0.063 0.000 1.080 167 I CA -0.673 60.591 61.300 -0.060 0.000 1.404 167 I CB 0.217 38.184 38.000 -0.055 0.000 1.403 167 I HN 0.401 nan 8.210 nan 0.000 0.539 168 L N 5.082 126.261 121.223 -0.073 0.000 2.476 168 L HA 0.135 4.475 4.340 -0.000 0.000 0.255 168 L C 1.626 178.462 176.870 -0.057 0.000 1.218 168 L CA 0.737 55.536 54.840 -0.069 0.000 0.819 168 L CB 0.324 42.330 42.059 -0.088 0.000 1.119 168 L HN 0.743 nan 8.230 nan 0.000 0.485 169 A N 0.741 123.533 122.820 -0.047 0.000 1.948 169 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 169 A C 1.615 179.178 177.584 -0.035 0.000 1.177 169 A CA 1.832 53.847 52.037 -0.036 0.000 0.636 169 A CB -0.958 18.027 19.000 -0.026 0.000 0.815 169 A HN 0.935 nan 8.150 nan 0.000 0.449 170 D N -1.639 118.750 120.400 -0.019 0.000 2.378 170 D HA 0.160 4.800 4.640 -0.000 0.000 0.222 170 D C 1.315 177.560 176.300 -0.092 0.000 0.980 170 D CA 1.186 55.192 54.000 0.011 0.000 0.907 170 D CB -0.958 39.902 40.800 0.100 0.000 0.899 170 D HN 0.911 nan 8.370 nan 0.000 0.527 171 G N -0.042 108.682 108.800 -0.128 0.000 2.196 171 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.268 171 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.268 171 G C 0.775 175.495 174.900 -0.300 0.000 0.975 171 G CA 0.865 45.826 45.100 -0.232 0.000 0.648 171 G HN 0.606 nan 8.290 nan 0.000 0.538 172 H N -0.959 118.155 119.070 0.073 0.000 2.986 172 H HA 0.379 4.935 4.556 -0.000 0.000 0.267 172 H C 1.424 176.840 175.328 0.146 0.000 1.072 172 H CA -0.109 56.030 56.048 0.151 0.000 1.202 172 H CB 0.655 30.580 29.762 0.272 0.000 1.535 172 H HN 0.349 nan 8.280 nan 0.000 0.522 173 R N 0.575 121.119 120.500 0.073 0.000 2.803 173 R HA 0.786 5.126 4.340 -0.000 0.000 0.276 173 R C -1.220 175.005 176.300 -0.126 0.000 0.978 173 R CA -0.885 55.133 56.100 -0.136 0.000 0.939 173 R CB 2.287 32.381 30.300 -0.344 0.000 1.179 173 R HN 0.079 nan 8.270 nan 0.000 0.472 174 A N 2.163 124.886 122.820 -0.162 0.000 2.414 174 A HA 0.481 4.801 4.320 -0.000 0.000 0.306 174 A C -1.315 176.185 177.584 -0.140 0.000 1.054 174 A CA -0.700 51.263 52.037 -0.124 0.000 0.724 174 A CB 1.394 20.337 19.000 -0.096 0.000 1.267 174 A HN 0.659 nan 8.150 nan 0.000 0.418 175 L N 3.304 124.461 121.223 -0.110 0.000 2.265 175 L HA 0.622 4.962 4.340 -0.000 0.000 0.288 175 L C -0.399 176.422 176.870 -0.081 0.000 1.058 175 L CA -0.580 54.199 54.840 -0.101 0.000 0.809 175 L CB 1.048 43.056 42.059 -0.086 0.000 1.179 175 L HN 0.717 nan 8.230 nan 0.000 0.429 176 V N 3.348 123.213 119.914 -0.082 0.000 2.864 176 V HA 0.651 4.771 4.120 -0.000 0.000 0.314 176 V C -0.703 175.358 176.094 -0.054 0.000 1.073 176 V CA -0.611 61.652 62.300 -0.061 0.000 0.956 176 V CB 2.048 33.836 31.823 -0.058 0.000 1.023 176 V HN 0.390 nan 8.190 nan 0.000 0.435 177 V N 3.899 123.789 119.914 -0.040 0.000 2.378 177 V HA 0.774 4.894 4.120 -0.000 0.000 0.288 177 V C 0.971 177.048 176.094 -0.029 0.000 1.016 177 V CA 0.488 62.764 62.300 -0.040 0.000 0.840 177 V CB 0.907 32.710 31.823 -0.033 0.000 0.994 177 V HN 1.313 nan 8.190 nan 0.000 0.431 178 G N 2.038 110.811 108.800 -0.046 0.000 2.525 178 G HA2 0.281 4.241 3.960 -0.000 0.000 0.287 178 G HA3 0.281 4.241 3.960 -0.000 0.000 0.287 178 G C 0.740 175.613 174.900 -0.045 0.000 1.350 178 G CA 0.258 45.337 45.100 -0.034 0.000 1.039 178 G HN 1.043 nan 8.290 nan 0.000 0.513 179 H N -2.696 116.372 119.070 -0.002 0.000 2.491 179 H HA 0.307 4.863 4.556 -0.000 0.000 0.290 179 H C 1.403 176.730 175.328 -0.002 0.000 1.050 179 H CA 1.326 57.373 56.048 -0.000 0.000 1.309 179 H CB 0.118 29.882 29.762 0.003 0.000 1.392 179 H HN 0.406 nan 8.280 nan 0.000 0.554 180 A N 0.508 123.083 122.820 -0.408 0.000 2.701 180 A HA 0.258 4.578 4.320 -0.000 0.000 0.297 180 A C -0.142 177.358 177.584 -0.139 0.000 1.197 180 A CA 0.024 51.934 52.037 -0.211 0.000 0.963 180 A CB -0.171 18.669 19.000 -0.268 0.000 1.175 180 A HN 0.376 nan 8.150 nan 0.000 0.531 181 D N 0.526 120.863 120.400 -0.105 0.000 2.983 181 D HA -0.152 4.487 4.640 -0.000 0.000 0.225 181 D C 0.259 176.508 176.300 -0.085 0.000 1.174 181 D CA 1.549 55.505 54.000 -0.074 0.000 0.831 181 D CB -0.980 39.791 40.800 -0.048 0.000 1.104 181 D HN 0.848 nan 8.370 nan 0.000 0.421 182 E N 0.897 121.025 120.200 -0.120 0.000 2.344 182 E HA 0.205 4.555 4.350 -0.000 0.000 0.270 182 E C -0.008 176.544 176.600 -0.081 0.000 1.021 182 E CA 0.266 56.604 56.400 -0.102 0.000 0.887 182 E CB 1.013 30.636 29.700 -0.127 0.000 0.997 182 E HN 0.288 nan 8.360 nan 0.000 0.429 183 E N 2.910 123.068 120.200 -0.069 0.000 2.202 183 E HA 0.499 4.848 4.350 -0.000 0.000 0.272 183 E C -0.331 176.226 176.600 -0.073 0.000 0.951 183 E CA -0.747 55.613 56.400 -0.067 0.000 0.813 183 E CB 1.685 31.348 29.700 -0.061 0.000 1.151 183 E HN 0.399 nan 8.360 nan 0.000 0.398 184 R N 0.764 121.214 120.500 -0.083 0.000 2.707 184 R HA 0.420 4.760 4.340 -0.000 0.000 0.272 184 R C -1.338 174.886 176.300 -0.128 0.000 1.011 184 R CA -0.851 55.189 56.100 -0.100 0.000 0.893 184 R CB 1.918 32.161 30.300 -0.094 0.000 1.233 184 R HN 0.230 nan 8.270 nan 0.000 0.464 185 V N 2.942 122.757 119.914 -0.165 0.000 2.407 185 V HA 0.379 4.499 4.120 -0.000 0.000 0.278 185 V C 0.131 176.044 176.094 -0.302 0.000 1.037 185 V CA -0.561 61.600 62.300 -0.232 0.000 0.900 185 V CB 1.345 33.011 31.823 -0.262 0.000 0.983 185 V HN 0.568 nan 8.190 nan 0.000 0.459 186 V N 1.329 121.053 119.914 -0.318 0.000 2.960 186 V HA 0.682 4.802 4.120 -0.000 0.000 0.315 186 V C -0.770 175.037 176.094 -0.478 0.000 1.087 186 V CA -1.314 60.767 62.300 -0.366 0.000 0.982 186 V CB 1.638 33.316 31.823 -0.241 0.000 1.039 186 V HN 0.794 nan 8.190 nan 0.000 0.437 187 W N 1.563 122.525 121.300 -0.563 0.000 2.184 187 W HA 0.664 5.324 4.660 -0.000 0.000 0.338 187 W C -0.146 176.010 176.519 -0.605 0.000 1.257 187 W CA -0.529 56.403 57.345 -0.688 0.000 1.243 187 W CB 0.805 29.482 29.460 -1.306 0.000 1.122 187 W HN 0.494 nan 8.180 nan 0.000 0.585 188 L N 3.234 124.461 121.223 0.008 0.000 2.282 188 L HA 0.491 4.831 4.340 -0.000 0.000 0.288 188 L C 0.597 177.594 176.870 0.212 0.000 1.033 188 L CA -1.004 53.868 54.840 0.052 0.000 0.807 188 L CB 0.708 42.805 42.059 0.063 0.000 1.209 188 L HN 0.512 nan 8.230 nan 0.000 0.423 189 A N 1.996 124.959 122.820 0.238 0.000 2.498 189 A HA 0.023 4.343 4.320 -0.000 0.000 0.239 189 A C 0.944 178.596 177.584 0.113 0.000 1.068 189 A CA -0.319 51.873 52.037 0.258 0.000 0.766 189 A CB 0.137 19.205 19.000 0.113 0.000 1.003 189 A HN 0.855 nan 8.150 nan 0.000 0.497 190 D N 2.138 122.626 120.400 0.146 0.000 2.170 190 D HA -0.160 4.480 4.640 -0.000 0.000 0.193 190 D C -0.576 175.736 176.300 0.019 0.000 1.004 190 D CA 2.267 56.329 54.000 0.103 0.000 0.860 190 D CB -1.231 39.651 40.800 0.136 0.000 0.931 190 D HN 0.483 nan 8.370 nan 0.000 0.448 191 P HA -0.094 nan 4.420 nan 0.000 0.219 191 P C 1.849 179.104 177.300 -0.074 0.000 1.146 191 P CA 0.715 63.745 63.100 -0.116 0.000 0.808 191 P CB -0.102 31.425 31.700 -0.288 0.000 0.779 192 L N -0.641 120.542 121.223 -0.065 0.000 2.217 192 L HA -0.018 4.322 4.340 -0.000 0.000 0.211 192 L C 2.084 178.948 176.870 -0.010 0.000 1.107 192 L CA 1.159 55.978 54.840 -0.035 0.000 0.783 192 L CB -0.523 41.522 42.059 -0.023 0.000 0.919 192 L HN 0.015 nan 8.230 nan 0.000 0.442 193 I N -3.821 116.755 120.570 0.011 0.000 3.936 193 I HA 0.374 4.544 4.170 -0.000 0.000 0.330 193 I C 0.756 176.884 176.117 0.019 0.000 1.509 193 I CA -0.658 60.650 61.300 0.014 0.000 1.126 193 I CB 0.125 38.145 38.000 0.034 0.000 1.115 193 I HN -0.115 nan 8.210 nan 0.000 0.424 194 A N 1.703 124.532 122.820 0.016 0.000 2.526 194 A HA 0.087 4.407 4.320 -0.000 0.000 0.267 194 A C 1.295 178.886 177.584 0.011 0.000 1.095 194 A CA 0.100 52.149 52.037 0.019 0.000 0.775 194 A CB -0.101 18.907 19.000 0.014 0.000 1.036 194 A HN 0.577 nan 8.150 nan 0.000 0.510 195 E N 1.770 121.979 120.200 0.015 0.000 2.273 195 E HA -0.217 4.133 4.350 -0.000 0.000 0.198 195 E C 0.644 177.247 176.600 0.005 0.000 1.002 195 E CA 1.418 57.822 56.400 0.007 0.000 0.828 195 E CB 0.062 29.768 29.700 0.010 0.000 0.747 195 E HN 0.952 nan 8.360 nan 0.000 0.491 196 D N 0.207 120.612 120.400 0.008 0.000 2.324 196 D HA -0.049 4.591 4.640 -0.000 0.000 0.235 196 D C 0.444 176.747 176.300 0.004 0.000 1.095 196 D CA 0.044 54.048 54.000 0.007 0.000 0.871 196 D CB -0.139 40.667 40.800 0.010 0.000 0.906 196 D HN 0.116 nan 8.370 nan 0.000 0.522 197 L N 1.837 123.061 121.223 0.001 0.000 2.349 197 L HA 0.263 4.603 4.340 -0.000 0.000 0.275 197 L C -1.860 175.008 176.870 -0.003 0.000 1.115 197 L CA -1.668 53.171 54.840 -0.002 0.000 0.820 197 L CB 0.911 42.967 42.059 -0.005 0.000 1.135 197 L HN -0.129 nan 8.230 nan 0.000 0.445 198 P HA 0.146 nan 4.420 nan 0.000 0.278 198 P C -1.655 175.642 177.300 -0.005 0.000 1.238 198 P CA -0.579 62.519 63.100 -0.003 0.000 0.794 198 P CB 0.817 32.516 31.700 -0.002 0.000 0.955 199 D N -0.070 120.326 120.400 -0.006 0.000 2.193 199 D HA 0.514 5.154 4.640 -0.000 0.000 0.244 199 D C 0.723 177.019 176.300 -0.006 0.000 1.064 199 D CA -0.418 53.578 54.000 -0.007 0.000 0.845 199 D CB 0.850 41.645 40.800 -0.009 0.000 1.148 199 D HN 0.695 nan 8.370 nan 0.000 0.464 210 R N 1.610 122.111 120.500 0.001 0.000 2.787 210 R HA 0.764 5.104 4.340 -0.000 0.000 0.271 210 R C -2.944 173.355 176.300 -0.000 0.000 0.993 210 R CA -2.000 54.101 56.100 0.001 0.000 0.993 210 R CB -0.228 30.073 30.300 0.002 0.000 1.155 210 R HN 0.103 nan 8.270 nan 0.000 0.486 211 P HA 0.036 nan 4.420 nan 0.000 0.264 211 P C -1.005 176.292 177.300 -0.005 0.000 1.193 211 P CA 0.044 63.141 63.100 -0.005 0.000 0.763 211 P CB 0.471 32.168 31.700 -0.005 0.000 0.810 212 R N 0.496 120.992 120.500 -0.007 0.000 2.752 212 R HA 0.546 4.886 4.340 -0.000 0.000 0.271 212 R C -0.943 175.352 176.300 -0.010 0.000 1.026 212 R CA -1.310 54.785 56.100 -0.007 0.000 0.901 212 R CB 1.136 31.433 30.300 -0.006 0.000 1.243 212 R HN 0.027 nan 8.270 nan 0.000 0.463 213 K N 0.848 121.242 120.400 -0.010 0.000 2.380 213 K HA 0.145 4.465 4.320 -0.000 0.000 0.267 213 K C -0.207 176.385 176.600 -0.014 0.000 0.990 213 K CA -0.086 56.193 56.287 -0.013 0.000 0.946 213 K CB 0.365 32.857 32.500 -0.014 0.000 0.937 213 K HN 0.303 nan 8.250 nan 0.000 0.491 214 L N 2.838 124.051 121.223 -0.017 0.000 2.375 214 L HA 0.352 4.692 4.340 -0.000 0.000 0.271 214 L C 0.407 177.266 176.870 -0.019 0.000 1.107 214 L CA -0.327 54.502 54.840 -0.018 0.000 0.806 214 L CB 0.835 42.881 42.059 -0.020 0.000 1.146 214 L HN 0.570 nan 8.230 nan 0.000 0.447 215 R N 1.941 122.431 120.500 -0.017 0.000 2.837 215 R HA 0.478 4.818 4.340 -0.000 0.000 0.271 215 R C -2.671 173.619 176.300 -0.018 0.000 0.993 215 R CA -2.174 53.915 56.100 -0.017 0.000 0.931 215 R CB 1.191 31.483 30.300 -0.014 0.000 1.206 215 R HN 0.285 nan 8.270 nan 0.000 0.474 216 P HA -0.028 nan 4.420 nan 0.000 0.264 216 P C 0.589 177.880 177.300 -0.015 0.000 1.183 216 P CA 1.198 64.286 63.100 -0.020 0.000 0.763 216 P CB 0.481 32.169 31.700 -0.020 0.000 0.807 217 G N 1.563 110.354 108.800 -0.014 0.000 2.213 217 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.236 217 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.236 217 G C -0.003 174.894 174.900 -0.006 0.000 0.991 217 G CA -0.320 44.775 45.100 -0.009 0.000 0.629 217 G HN 0.504 nan 8.290 nan 0.000 0.517 218 D N 1.262 121.657 120.400 -0.008 0.000 2.399 218 D HA 0.492 5.132 4.640 -0.000 0.000 0.241 218 D C 0.483 176.783 176.300 -0.000 0.000 1.133 218 D CA 0.520 54.517 54.000 -0.004 0.000 0.890 218 D CB 1.200 41.996 40.800 -0.007 0.000 1.201 218 D HN 0.166 nan 8.370 nan 0.000 0.432 219 S N 1.200 116.904 115.700 0.006 0.000 2.499 219 S HA 0.428 4.898 4.470 -0.000 0.000 0.279 219 S C 0.080 174.691 174.600 0.018 0.000 1.219 219 S CA -0.681 57.527 58.200 0.013 0.000 1.062 219 S CB 0.532 63.742 63.200 0.017 0.000 0.978 219 S HN 0.197 nan 8.310 nan 0.000 0.489 220 L N 3.330 124.567 121.223 0.022 0.000 2.341 220 L HA 0.487 4.827 4.340 -0.000 0.000 0.278 220 L C -0.450 176.457 176.870 0.062 0.000 1.005 220 L CA -1.067 53.793 54.840 0.033 0.000 0.818 220 L CB 1.401 43.466 42.059 0.011 0.000 1.259 220 L HN 0.450 nan 8.230 nan 0.000 0.418 221 L N 5.096 126.379 121.223 0.100 0.000 2.499 221 L HA 0.333 4.673 4.340 -0.000 0.000 0.273 221 L C -0.172 176.832 176.870 0.222 0.000 1.195 221 L CA 0.435 55.372 54.840 0.161 0.000 0.882 221 L CB 0.881 43.056 42.059 0.194 0.000 1.133 221 L HN 0.431 nan 8.230 nan 0.000 0.483 222 V N 1.295 121.337 119.914 0.213 0.000 3.078 222 V HA 0.682 4.802 4.120 -0.000 0.000 0.311 222 V C -1.192 175.065 176.094 0.271 0.000 1.138 222 V CA -0.868 61.537 62.300 0.175 0.000 1.007 222 V CB 2.032 33.886 31.823 0.052 0.000 1.045 222 V HN 0.756 nan 8.190 nan 0.000 0.432 223 D N 1.598 122.161 120.400 0.271 0.000 2.440 223 D HA 0.327 4.967 4.640 -0.000 0.000 0.252 223 D C 1.018 177.374 176.300 0.094 0.000 1.180 223 D CA 0.432 54.582 54.000 0.250 0.000 0.894 223 D CB 2.045 43.103 40.800 0.431 0.000 1.111 223 D HN 0.948 nan 8.370 nan 0.000 0.544 224 T N 1.191 115.774 114.554 0.049 0.000 2.995 224 T HA -0.068 4.282 4.350 -0.000 0.000 0.269 224 T C 1.463 176.128 174.700 -0.057 0.000 1.091 224 T CA 0.581 62.674 62.100 -0.011 0.000 1.128 224 T CB 0.197 69.066 68.868 0.002 0.000 0.891 224 T HN 0.132 nan 8.240 nan 0.000 0.492 225 K N 2.143 122.512 120.400 -0.052 0.000 1.984 225 K HA 0.213 4.533 4.320 -0.000 0.000 0.209 225 K C 2.705 178.897 176.600 -0.680 0.000 1.046 225 K CA 1.515 57.710 56.287 -0.153 0.000 0.934 225 K CB -1.174 31.364 32.500 0.063 0.000 0.717 225 K HN 0.489 nan 8.250 nan 0.000 0.438 226 A N 0.378 122.803 122.820 -0.659 0.000 2.066 226 A HA 0.117 4.437 4.320 -0.000 0.000 0.218 226 A C 1.323 178.781 177.584 -0.210 0.000 1.157 226 A CA 1.382 52.955 52.037 -0.773 0.000 0.670 226 A CB -0.565 18.375 19.000 -0.101 0.000 0.804 226 A HN 0.466 nan 8.150 nan 0.000 0.453 227 G N -2.487 106.243 108.800 -0.116 0.000 2.212 227 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.255 227 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.255 227 G C -0.275 174.573 174.900 -0.087 0.000 1.062 227 G CA 0.423 45.472 45.100 -0.086 0.000 0.815 227 G HN 0.508 nan 8.290 nan 0.000 0.497 228 Y N -0.548 119.659 120.300 -0.155 0.000 2.512 228 Y HA 0.653 5.203 4.550 -0.000 0.000 0.348 228 Y C 0.381 175.941 175.900 -0.567 0.000 0.990 228 Y CA -0.115 57.781 58.100 -0.340 0.000 1.033 228 Y CB 2.250 40.363 38.460 -0.579 0.000 1.259 228 Y HN 0.569 nan 8.280 nan 0.000 0.461 229 A N 2.406 125.009 122.820 -0.361 0.000 2.312 229 A HA 0.634 4.953 4.320 -0.000 0.000 0.326 229 A C -0.931 176.410 177.584 -0.405 0.000 1.172 229 A CA -0.224 51.625 52.037 -0.313 0.000 0.821 229 A CB 0.212 19.133 19.000 -0.131 0.000 1.166 229 A HN 0.790 nan 8.150 nan 0.000 0.493 230 F N -0.033 119.982 119.950 0.107 0.000 2.667 230 F HA 0.347 4.873 4.527 -0.000 0.000 0.288 230 F C 0.828 176.597 175.800 -0.051 0.000 1.086 230 F CA 0.364 58.393 58.000 0.049 0.000 1.297 230 F CB 0.701 39.760 39.000 0.098 0.000 1.059 230 F HN 0.616 nan 8.300 nan 0.000 0.624 231 E N 0.443 120.737 120.200 0.157 0.000 2.354 231 E HA 0.260 4.610 4.350 -0.000 0.000 0.283 231 E C -1.098 175.532 176.600 0.050 0.000 0.938 231 E CA -0.791 55.655 56.400 0.076 0.000 0.777 231 E CB 1.915 31.673 29.700 0.097 0.000 1.222 231 E HN -0.038 nan 8.360 nan 0.000 0.423 232 R N 4.654 125.167 120.500 0.021 0.000 2.298 232 R HA 0.270 4.610 4.340 -0.000 0.000 0.310 232 R C -0.480 175.832 176.300 0.021 0.000 1.068 232 R CA -0.319 55.791 56.100 0.017 0.000 0.957 232 R CB 0.428 30.731 30.300 0.004 0.000 1.003 232 R HN 0.352 nan 8.270 nan 0.000 0.454 233 I N 7.426 128.010 120.570 0.024 0.000 2.330 233 I HA 0.302 4.472 4.170 -0.000 0.000 0.286 233 I C -2.035 174.091 176.117 0.015 0.000 1.025 233 I CA -3.088 58.225 61.300 0.022 0.000 1.197 233 I CB 0.854 38.871 38.000 0.028 0.000 1.358 233 I HN 0.491 nan 8.210 nan 0.000 0.467 234 P HA 0.182 nan 4.420 nan 0.000 0.267 234 P C -0.517 176.788 177.300 0.008 0.000 1.200 234 P CA -0.101 63.004 63.100 0.008 0.000 0.772 234 P CB 0.739 32.443 31.700 0.006 0.000 0.855 235 K N 1.556 121.960 120.400 0.006 0.000 2.376 235 K HA 0.631 4.951 4.320 -0.000 0.000 0.257 235 K C -0.245 176.358 176.600 0.004 0.000 0.939 235 K CA -0.794 55.497 56.287 0.006 0.000 0.809 235 K CB 2.123 34.627 32.500 0.006 0.000 1.121 235 K HN 0.486 nan 8.250 nan 0.000 0.425 236 A N 2.788 125.611 122.820 0.004 0.000 2.448 236 A HA 0.060 4.379 4.320 -0.000 0.000 0.239 236 A C 0.037 177.623 177.584 0.002 0.000 1.080 236 A CA -0.112 51.927 52.037 0.003 0.000 0.779 236 A CB 0.207 19.209 19.000 0.003 0.000 1.026 236 A HN 0.646 nan 8.150 nan 0.000 0.499 237 E N 0.746 120.947 120.200 0.002 0.000 2.360 237 E HA 0.029 4.379 4.350 -0.000 0.000 0.269 237 E C 1.199 177.800 176.600 0.002 0.000 1.022 237 E CA -0.107 56.294 56.400 0.001 0.000 0.887 237 E CB 1.339 31.039 29.700 0.001 0.000 0.990 237 E HN 0.470 nan 8.360 nan 0.000 0.426 238 V N 3.895 123.810 119.914 0.002 0.000 2.469 238 V HA -0.281 3.839 4.120 -0.000 0.000 0.251 238 V C 2.163 178.258 176.094 0.001 0.000 1.064 238 V CA 2.381 64.682 62.300 0.002 0.000 1.066 238 V CB -0.322 31.502 31.823 0.002 0.000 0.667 238 V HN 0.643 nan 8.190 nan 0.000 0.461 239 E N -1.038 119.162 120.200 0.001 0.000 2.150 239 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 239 E C 1.701 178.301 176.600 0.001 0.000 0.985 239 E CA 1.450 57.851 56.400 0.001 0.000 0.814 239 E CB -0.632 29.069 29.700 0.000 0.000 0.752 239 E HN 0.602 nan 8.360 nan 0.000 0.466 240 D N 1.317 121.717 120.400 0.001 0.000 2.144 240 D HA -0.033 4.607 4.640 -0.000 0.000 0.200 240 D C 2.318 178.619 176.300 0.001 0.000 0.978 240 D CA 0.678 54.679 54.000 0.001 0.000 0.833 240 D CB -0.096 40.704 40.800 0.001 0.000 0.961 240 D HN 0.208 nan 8.370 nan 0.000 0.470 241 L N 0.305 121.528 121.223 0.001 0.000 2.056 241 L HA -0.112 4.228 4.340 -0.000 0.000 0.207 241 L C 2.590 179.461 176.870 0.001 0.000 1.078 241 L CA 0.518 55.358 54.840 0.001 0.000 0.749 241 L CB -0.376 41.683 42.059 0.001 0.000 0.901 241 L HN -0.085 nan 8.230 nan 0.000 0.433 242 V N 0.176 120.090 119.914 0.001 0.000 2.295 242 V HA -0.308 3.812 4.120 -0.000 0.000 0.246 242 V C 2.429 178.523 176.094 0.000 0.000 1.049 242 V CA 1.661 63.961 62.300 0.000 0.000 1.024 242 V CB -0.253 31.570 31.823 0.000 0.000 0.648 242 V HN 0.333 nan 8.190 nan 0.000 0.447 243 L N -0.033 121.190 121.223 0.000 0.000 2.013 243 L HA -0.276 4.064 4.340 -0.000 0.000 0.212 243 L C 2.637 179.507 176.870 0.000 0.000 1.073 243 L CA 2.429 57.269 54.840 0.000 0.000 0.753 243 L CB -0.277 41.782 42.059 0.000 0.000 0.890 243 L HN 0.483 nan 8.230 nan 0.000 0.432 244 E N -0.421 119.779 120.200 0.000 0.000 2.150 244 E HA -0.301 4.049 4.350 -0.000 0.000 0.193 244 E C 2.021 178.621 176.600 0.000 0.000 0.985 244 E CA 1.218 57.618 56.400 0.000 0.000 0.814 244 E CB -0.046 29.654 29.700 0.000 0.000 0.752 244 E HN 0.560 nan 8.360 nan 0.000 0.466 245 E N 0.291 120.491 120.200 0.000 0.000 2.110 245 E HA -0.188 4.161 4.350 -0.000 0.000 0.193 245 E C 2.031 178.631 176.600 -0.000 0.000 0.988 245 E CA 1.098 57.498 56.400 -0.000 0.000 0.804 245 E CB 0.011 29.711 29.700 -0.000 0.000 0.745 245 E HN 0.371 nan 8.360 nan 0.000 0.458 246 L N 0.152 121.375 121.223 -0.000 0.000 2.209 246 L HA 0.088 4.428 4.340 -0.000 0.000 0.207 246 L C 0.821 177.691 176.870 0.000 0.000 1.094 246 L CA 0.038 54.878 54.840 -0.000 0.000 0.790 246 L CB 0.313 42.372 42.059 0.000 0.000 0.932 246 L HN -0.025 nan 8.230 nan 0.000 0.447 247 V N 0.000 119.914 119.914 0.000 0.000 2.409 247 V HA 0.000 4.120 4.120 -0.000 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