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_H DATA FIRST_RESID 98 DATA SEQUENCE PSGYGVLLAT HDDDTVDVFT SGRKMRLTCS PNIDAASLKK GQTVRLNEAL DATA SEQUENCE TVVEAGTFEA VGEISTLREI LADGHRALVV GHADEERVVW LADPLIAEDL DATA SEQUENCE PDXXXXXXXX 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 0.000 177.256 177.300 -0.074 0.000 1.155 98 P CA 0.000 63.074 63.100 -0.043 0.000 0.800 98 P CB 0.000 31.682 31.700 -0.030 0.000 0.726 99 S N -0.331 115.302 115.700 -0.112 0.000 2.509 99 S HA 0.819 5.289 4.470 -0.000 0.000 0.297 99 S C 0.301 174.753 174.600 -0.246 0.000 1.118 99 S CA -0.165 57.914 58.200 -0.202 0.000 1.074 99 S CB 1.850 64.871 63.200 -0.298 0.000 1.038 99 S HN 0.771 nan 8.310 nan 0.000 0.498 100 G N 0.549 109.197 108.800 -0.253 0.000 2.557 100 G HA2 0.675 4.635 3.960 -0.000 0.000 0.302 100 G HA3 0.675 4.635 3.960 -0.000 0.000 0.302 100 G C -1.617 173.038 174.900 -0.409 0.000 1.311 100 G CA -0.302 44.675 45.100 -0.206 0.000 1.030 100 G HN 0.551 nan 8.290 nan 0.000 0.509 101 Y N -2.023 118.268 120.300 -0.016 0.000 2.638 101 Y HA 0.684 5.234 4.550 -0.000 0.000 0.339 101 Y C 0.638 176.536 175.900 -0.003 0.000 1.084 101 Y CA -0.099 57.990 58.100 -0.018 0.000 1.068 101 Y CB 2.620 41.066 38.460 -0.023 0.000 1.294 101 Y HN 0.919 nan 8.280 nan 0.000 0.480 102 G N -0.268 108.654 108.800 0.204 0.000 2.649 102 G HA2 0.544 4.503 3.960 -0.000 0.000 0.290 102 G HA3 0.544 4.503 3.960 -0.000 0.000 0.290 102 G C -2.328 172.646 174.900 0.124 0.000 1.426 102 G CA -0.762 44.425 45.100 0.144 0.000 0.794 102 G HN 0.410 nan 8.290 nan 0.000 0.483 103 V N 0.728 120.737 119.914 0.157 0.000 2.435 103 V HA 0.451 4.570 4.120 -0.000 0.000 0.290 103 V C -0.060 176.060 176.094 0.044 0.000 1.030 103 V CA -0.705 61.654 62.300 0.098 0.000 0.881 103 V CB 1.399 33.330 31.823 0.178 0.000 0.983 103 V HN 0.720 nan 8.190 nan 0.000 0.445 104 L N 5.769 126.959 121.223 -0.054 0.000 2.369 104 L HA 0.310 4.650 4.340 -0.000 0.000 0.279 104 L C 0.663 177.448 176.870 -0.141 0.000 1.108 104 L CA 0.714 55.511 54.840 -0.071 0.000 0.852 104 L CB 0.288 42.292 42.059 -0.091 0.000 1.169 104 L HN 0.616 nan 8.230 nan 0.000 0.452 105 L N 5.017 126.214 121.223 -0.043 0.000 2.221 105 L HA 0.486 4.825 4.340 -0.000 0.000 0.202 105 L C 0.812 177.598 176.870 -0.141 0.000 1.074 105 L CA 0.565 55.407 54.840 0.003 0.000 0.795 105 L CB -0.366 41.757 42.059 0.107 0.000 0.960 105 L HN 0.787 nan 8.230 nan 0.000 0.458 106 A N -0.537 122.191 122.820 -0.153 0.000 2.608 106 A HA 0.622 4.942 4.320 -0.000 0.000 0.292 106 A C -0.705 176.724 177.584 -0.259 0.000 1.066 106 A CA -0.370 51.510 52.037 -0.262 0.000 0.676 106 A CB 1.118 19.907 19.000 -0.352 0.000 1.277 106 A HN 0.052 nan 8.150 nan 0.000 0.413 107 T N -1.136 113.235 114.554 -0.305 0.000 2.932 107 T HA 0.828 5.178 4.350 -0.000 0.000 0.289 107 T C -0.529 173.953 174.700 -0.364 0.000 1.039 107 T CA -0.469 61.494 62.100 -0.230 0.000 1.024 107 T CB 1.303 70.103 68.868 -0.113 0.000 1.090 107 T HN 0.707 nan 8.240 nan 0.000 0.496 108 H N -0.286 118.766 119.070 -0.030 0.000 2.797 108 H HA 0.408 4.964 4.556 -0.000 0.000 0.372 108 H C -0.034 175.283 175.328 -0.019 0.000 1.168 108 H CA -0.814 55.220 56.048 -0.024 0.000 1.163 108 H CB 1.444 31.195 29.762 -0.018 0.000 1.778 108 H HN 0.812 nan 8.280 nan 0.000 0.551 109 D N 0.144 120.619 120.400 0.124 0.000 2.396 109 D HA -0.080 4.560 4.640 -0.000 0.000 0.255 109 D C -0.023 176.307 176.300 0.051 0.000 1.224 109 D CA 0.024 54.061 54.000 0.061 0.000 0.894 109 D CB -0.264 40.562 40.800 0.042 0.000 0.939 109 D HN 0.631 nan 8.370 nan 0.000 0.506 110 D N -1.678 118.761 120.400 0.066 0.000 2.636 110 D HA 0.066 4.705 4.640 -0.000 0.000 0.270 110 D C -0.073 176.244 176.300 0.027 0.000 1.430 110 D CA -0.501 53.518 54.000 0.031 0.000 0.796 110 D CB -0.190 40.615 40.800 0.007 0.000 1.117 110 D HN -0.158 nan 8.370 nan 0.000 0.480 111 D N -0.085 120.337 120.400 0.036 0.000 3.079 111 D HA -0.142 4.498 4.640 -0.000 0.000 0.214 111 D C -0.159 176.159 176.300 0.029 0.000 1.145 111 D CA 1.742 55.756 54.000 0.024 0.000 0.958 111 D CB -1.605 39.201 40.800 0.010 0.000 1.117 111 D HN 0.617 nan 8.370 nan 0.000 0.416 112 T N -2.844 111.741 114.554 0.053 0.000 2.952 112 T HA 0.753 5.103 4.350 -0.000 0.000 0.286 112 T C 0.269 175.063 174.700 0.158 0.000 1.024 112 T CA -0.311 61.829 62.100 0.067 0.000 1.029 112 T CB 2.726 71.607 68.868 0.023 0.000 1.094 112 T HN 0.319 nan 8.240 nan 0.000 0.515 113 V N -1.516 118.482 119.914 0.140 0.000 2.925 113 V HA 0.619 4.739 4.120 -0.000 0.000 0.311 113 V C -1.384 174.793 176.094 0.137 0.000 1.104 113 V CA -1.203 61.174 62.300 0.130 0.000 0.954 113 V CB 2.019 33.863 31.823 0.035 0.000 1.022 113 V HN 0.869 nan 8.190 nan 0.000 0.427 114 D N 2.208 122.676 120.400 0.112 0.000 2.312 114 D HA 0.611 5.251 4.640 -0.000 0.000 0.252 114 D C -0.387 175.960 176.300 0.079 0.000 1.150 114 D CA 0.239 54.306 54.000 0.112 0.000 0.870 114 D CB 1.824 42.693 40.800 0.116 0.000 1.153 114 D HN 0.551 nan 8.370 nan 0.000 0.457 115 V N 2.971 122.942 119.914 0.095 0.000 2.656 115 V HA 0.333 4.452 4.120 -0.000 0.000 0.307 115 V C -0.638 175.551 176.094 0.159 0.000 1.051 115 V CA -1.029 61.333 62.300 0.103 0.000 0.893 115 V CB 2.063 33.919 31.823 0.054 0.000 0.999 115 V HN 0.352 nan 8.190 nan 0.000 0.426 116 F N 3.421 123.416 119.950 0.075 0.000 2.361 116 F HA 0.697 5.224 4.527 -0.000 0.000 0.364 116 F C 0.204 176.053 175.800 0.081 0.000 1.120 116 F CA 0.373 58.430 58.000 0.095 0.000 1.102 116 F CB 1.209 40.292 39.000 0.140 0.000 1.183 116 F HN 0.577 nan 8.300 nan 0.000 0.476 117 T N 2.795 117.187 114.554 -0.271 0.000 2.894 117 T HA 0.331 4.681 4.350 -0.000 0.000 0.309 117 T C -0.136 174.418 174.700 -0.244 0.000 1.208 117 T CA -0.222 61.799 62.100 -0.130 0.000 1.016 117 T CB 1.374 70.220 68.868 -0.037 0.000 1.192 117 T HN 0.559 nan 8.240 nan 0.000 0.491 118 S N 1.430 117.062 115.700 -0.113 0.000 3.521 118 S HA -0.175 4.294 4.470 -0.000 0.000 0.362 118 S C 1.254 175.753 174.600 -0.170 0.000 1.044 118 S CA 1.793 59.932 58.200 -0.101 0.000 1.091 118 S CB -1.801 61.348 63.200 -0.084 0.000 0.908 118 S HN 2.205 nan 8.310 nan 0.000 0.473 119 G N 0.491 109.143 108.800 -0.246 0.000 2.153 119 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.252 119 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.252 119 G C -0.112 174.472 174.900 -0.526 0.000 0.994 119 G CA 0.698 45.665 45.100 -0.221 0.000 0.698 119 G HN 1.151 nan 8.290 nan 0.000 0.521 120 R N -1.613 118.317 120.500 -0.951 0.000 2.764 120 R HA 0.729 5.069 4.340 -0.000 0.000 0.270 120 R C -0.691 175.220 176.300 -0.649 0.000 1.014 120 R CA -1.188 54.533 56.100 -0.631 0.000 0.904 120 R CB 1.255 31.423 30.300 -0.220 0.000 1.236 120 R HN 0.124 nan 8.270 nan 0.000 0.466 121 K N 2.106 122.423 120.400 -0.139 0.000 2.234 121 K HA 0.390 4.709 4.320 -0.000 0.000 0.282 121 K C -0.927 175.685 176.600 0.020 0.000 1.039 121 K CA -0.194 56.143 56.287 0.083 0.000 0.928 121 K CB 0.887 33.533 32.500 0.243 0.000 1.039 121 K HN 0.573 nan 8.250 nan 0.000 0.470 122 M N 3.098 122.715 119.600 0.029 0.000 2.501 122 M HA 0.338 4.817 4.480 -0.000 0.000 0.293 122 M C -0.794 175.532 176.300 0.043 0.000 1.192 122 M CA -0.873 54.436 55.300 0.015 0.000 0.886 122 M CB 2.585 35.172 32.600 -0.022 0.000 1.710 122 M HN 0.477 nan 8.290 nan 0.000 0.457 123 R N 2.505 123.024 120.500 0.031 0.000 2.229 123 R HA 0.735 5.075 4.340 -0.000 0.000 0.332 123 R C -1.846 174.462 176.300 0.013 0.000 0.989 123 R CA -0.215 55.906 56.100 0.035 0.000 0.842 123 R CB 0.685 30.985 30.300 -0.001 0.000 1.119 123 R HN 0.699 nan 8.270 nan 0.000 0.456 124 L N 3.005 124.242 121.223 0.023 0.000 2.341 124 L HA 0.505 4.844 4.340 -0.000 0.000 0.267 124 L C 0.265 177.140 176.870 0.008 0.000 1.009 124 L CA -1.158 53.686 54.840 0.007 0.000 0.819 124 L CB 2.344 44.405 42.059 0.004 0.000 1.323 124 L HN 0.702 nan 8.230 nan 0.000 0.425 125 T N -2.101 112.450 114.554 -0.004 0.000 2.909 125 T HA 0.395 4.745 4.350 -0.000 0.000 0.289 125 T C -0.158 174.538 174.700 -0.006 0.000 1.005 125 T CA -0.606 61.492 62.100 -0.004 0.000 1.084 125 T CB 1.183 70.044 68.868 -0.011 0.000 0.975 125 T HN 0.475 nan 8.240 nan 0.000 0.509 126 C N 2.530 121.828 119.300 -0.003 0.000 2.365 126 C HA 0.731 5.191 4.460 -0.000 0.000 0.351 126 C C 1.219 176.202 174.990 -0.011 0.000 1.240 126 C CA -0.541 58.472 59.018 -0.008 0.000 2.062 126 C CB 0.981 28.718 27.740 -0.004 0.000 2.387 126 C HN 1.117 nan 8.230 nan 0.000 0.537 127 S N 2.657 118.347 115.700 -0.016 0.000 2.624 127 S HA 0.273 4.743 4.470 -0.000 0.000 0.263 127 S C -1.527 173.065 174.600 -0.013 0.000 1.287 127 S CA -0.745 57.445 58.200 -0.017 0.000 0.990 127 S CB 0.704 63.891 63.200 -0.022 0.000 0.950 127 S HN 0.598 nan 8.310 nan 0.000 0.561 128 P HA -0.026 nan 4.420 nan 0.000 0.220 128 P C 1.125 178.419 177.300 -0.010 0.000 1.148 128 P CA 0.741 63.836 63.100 -0.010 0.000 0.803 128 P CB -0.066 31.628 31.700 -0.010 0.000 0.782 129 N N -0.478 118.215 118.700 -0.013 0.000 2.258 129 N HA -0.101 4.639 4.740 -0.000 0.000 0.187 129 N C 0.439 175.941 175.510 -0.013 0.000 1.012 129 N CA 0.850 53.892 53.050 -0.013 0.000 0.870 129 N CB -0.267 38.210 38.487 -0.017 0.000 0.977 129 N HN 0.107 nan 8.380 nan 0.000 0.434 130 I N 1.632 122.194 120.570 -0.014 0.000 2.352 130 I HA -0.000 4.170 4.170 -0.000 0.000 0.290 130 I C 0.263 176.374 176.117 -0.010 0.000 1.036 130 I CA -0.593 60.699 61.300 -0.014 0.000 1.336 130 I CB 0.766 38.757 38.000 -0.015 0.000 1.407 130 I HN -0.116 nan 8.210 nan 0.000 0.497 131 D N 5.968 126.362 120.400 -0.009 0.000 2.500 131 D HA 0.336 4.976 4.640 -0.000 0.000 0.219 131 D C 1.043 177.339 176.300 -0.006 0.000 1.137 131 D CA -0.374 53.623 54.000 -0.006 0.000 0.946 131 D CB 0.920 41.718 40.800 -0.004 0.000 1.022 131 D HN 0.592 nan 8.370 nan 0.000 0.518 132 A N 3.037 125.854 122.820 -0.006 0.000 2.272 132 A HA 0.023 4.342 4.320 -0.000 0.000 0.213 132 A C 1.978 179.558 177.584 -0.006 0.000 1.183 132 A CA 1.408 53.441 52.037 -0.007 0.000 0.719 132 A CB -0.277 18.721 19.000 -0.003 0.000 0.771 132 A HN 0.567 nan 8.150 nan 0.000 0.484 133 A N -0.043 122.776 122.820 -0.002 0.000 2.021 133 A HA 0.082 4.402 4.320 -0.000 0.000 0.216 133 A C 2.220 179.806 177.584 0.004 0.000 1.163 133 A CA 1.445 53.482 52.037 0.001 0.000 0.676 133 A CB -0.512 18.490 19.000 0.003 0.000 0.818 133 A HN 0.963 nan 8.150 nan 0.000 0.453 134 S N -0.618 115.084 115.700 0.003 0.000 2.593 134 S HA 0.310 4.780 4.470 -0.000 0.000 0.217 134 S C 0.437 175.040 174.600 0.006 0.000 0.966 134 S CA -0.349 57.855 58.200 0.008 0.000 0.914 134 S CB -0.484 62.719 63.200 0.005 0.000 0.776 134 S HN 0.332 nan 8.310 nan 0.000 0.523 135 L N 1.769 122.990 121.223 -0.003 0.000 2.349 135 L HA 0.431 4.771 4.340 -0.000 0.000 0.275 135 L C 0.068 176.941 176.870 0.005 0.000 1.115 135 L CA -0.135 54.697 54.840 -0.014 0.000 0.820 135 L CB 0.997 43.039 42.059 -0.028 0.000 1.135 135 L HN 0.169 nan 8.230 nan 0.000 0.445 136 K N 3.286 123.693 120.400 0.013 0.000 2.323 136 K HA 0.311 4.631 4.320 -0.000 0.000 0.259 136 K C -0.733 175.913 176.600 0.077 0.000 0.947 136 K CA -0.819 55.522 56.287 0.090 0.000 0.819 136 K CB 1.945 34.578 32.500 0.222 0.000 1.109 136 K HN 0.360 nan 8.250 nan 0.000 0.429 137 K N 0.863 121.309 120.400 0.076 0.000 2.491 137 K HA -0.063 4.257 4.320 -0.000 0.000 0.279 137 K C 0.895 177.549 176.600 0.089 0.000 1.026 137 K CA 1.237 57.555 56.287 0.051 0.000 1.070 137 K CB 0.222 32.776 32.500 0.090 0.000 0.887 137 K HN 0.964 nan 8.250 nan 0.000 0.481 138 G N 2.002 110.630 108.800 -0.286 0.000 2.195 138 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.224 138 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.224 138 G C 0.104 175.062 174.900 0.096 0.000 0.990 138 G CA -0.286 44.592 45.100 -0.369 0.000 0.639 138 G HN 0.600 nan 8.290 nan 0.000 0.514 139 Q N 1.217 120.947 119.800 -0.118 0.000 2.364 139 Q HA 0.429 4.769 4.340 -0.000 0.000 0.267 139 Q C 0.231 176.053 176.000 -0.297 0.000 0.999 139 Q CA 0.434 55.923 55.803 -0.524 0.000 0.886 139 Q CB 0.345 28.816 28.738 -0.445 0.000 1.243 139 Q HN 0.264 nan 8.270 nan 0.000 0.415 140 T N 2.650 117.003 114.554 -0.335 0.000 2.916 140 T HA 0.285 4.635 4.350 -0.000 0.000 0.303 140 T C -0.281 174.378 174.700 -0.068 0.000 1.025 140 T CA -0.460 61.546 62.100 -0.156 0.000 1.142 140 T CB 0.399 69.154 68.868 -0.188 0.000 0.947 140 T HN 0.457 nan 8.240 nan 0.000 0.544 141 V N 1.778 121.712 119.914 0.034 0.000 2.960 141 V HA 0.763 4.882 4.120 -0.000 0.000 0.315 141 V C -0.364 175.794 176.094 0.107 0.000 1.087 141 V CA -1.481 60.845 62.300 0.042 0.000 0.982 141 V CB 1.968 33.789 31.823 -0.004 0.000 1.039 141 V HN 0.795 nan 8.190 nan 0.000 0.437 142 R N 1.943 122.438 120.500 -0.008 0.000 2.460 142 R HA 0.816 5.155 4.340 -0.000 0.000 0.303 142 R C -1.493 174.698 176.300 -0.183 0.000 0.968 142 R CA -0.721 55.244 56.100 -0.224 0.000 0.889 142 R CB 1.522 31.672 30.300 -0.249 0.000 1.123 142 R HN 0.897 nan 8.270 nan 0.000 0.455 143 L N 4.006 125.089 121.223 -0.234 0.000 2.365 143 L HA 0.456 4.796 4.340 -0.000 0.000 0.273 143 L C -0.253 176.528 176.870 -0.148 0.000 1.000 143 L CA -1.321 53.434 54.840 -0.142 0.000 0.819 143 L CB 1.780 43.775 42.059 -0.106 0.000 1.284 143 L HN 0.766 nan 8.230 nan 0.000 0.418 144 N N 0.762 119.400 118.700 -0.102 0.000 2.431 144 N HA 0.130 4.870 4.740 -0.000 0.000 0.289 144 N C 0.426 175.893 175.510 -0.072 0.000 1.277 144 N CA -0.551 52.446 53.050 -0.089 0.000 0.972 144 N CB 0.386 38.832 38.487 -0.068 0.000 1.143 144 N HN 0.529 nan 8.380 nan 0.000 0.578 145 E N -1.166 119.000 120.200 -0.058 0.000 2.268 145 E HA -0.074 4.275 4.350 -0.000 0.000 0.195 145 E C 0.976 177.552 176.600 -0.040 0.000 0.995 145 E CA 1.168 57.539 56.400 -0.047 0.000 0.836 145 E CB -0.219 29.457 29.700 -0.039 0.000 0.763 145 E HN 0.695 nan 8.360 nan 0.000 0.491 146 A N 0.771 123.568 122.820 -0.038 0.000 2.238 146 A HA 0.130 4.450 4.320 -0.000 0.000 0.208 146 A C 1.266 178.829 177.584 -0.034 0.000 1.177 146 A CA 0.013 52.030 52.037 -0.032 0.000 0.804 146 A CB -0.274 18.709 19.000 -0.028 0.000 0.823 146 A HN 0.303 nan 8.150 nan 0.000 0.482 147 L N -1.198 120.000 121.223 -0.041 0.000 4.406 147 L HA -0.158 4.181 4.340 -0.000 0.000 0.406 147 L C -0.133 176.715 176.870 -0.037 0.000 1.133 147 L CA 0.231 55.047 54.840 -0.041 0.000 0.974 147 L CB -2.797 39.240 42.059 -0.035 0.000 2.152 147 L HN 0.283 nan 8.230 nan 0.000 0.736 148 T N 0.695 115.225 114.554 -0.039 0.000 2.884 148 T HA 0.366 4.716 4.350 -0.000 0.000 0.298 148 T C 0.710 175.385 174.700 -0.042 0.000 0.998 148 T CA -0.341 61.739 62.100 -0.035 0.000 1.124 148 T CB 1.914 70.763 68.868 -0.032 0.000 0.931 148 T HN 0.044 nan 8.240 nan 0.000 0.531 149 V N 5.360 125.254 119.914 -0.034 0.000 2.403 149 V HA 0.039 4.158 4.120 -0.000 0.000 0.265 149 V C 1.429 177.501 176.094 -0.038 0.000 1.034 149 V CA 0.135 62.413 62.300 -0.037 0.000 1.036 149 V CB 0.144 31.953 31.823 -0.023 0.000 1.032 149 V HN 0.888 nan 8.190 nan 0.000 0.478 150 V N 1.299 121.182 119.914 -0.051 0.000 3.660 150 V HA 0.453 4.573 4.120 -0.000 0.000 0.276 150 V C 0.496 176.566 176.094 -0.040 0.000 1.317 150 V CA 0.513 62.785 62.300 -0.046 0.000 1.097 150 V CB 0.016 31.806 31.823 -0.056 0.000 0.863 150 V HN 0.822 nan 8.190 nan 0.000 0.438 151 E N -0.097 120.080 120.200 -0.040 0.000 2.378 151 E HA 0.656 5.005 4.350 -0.000 0.000 0.283 151 E C -1.262 175.325 176.600 -0.022 0.000 0.979 151 E CA -0.208 56.176 56.400 -0.027 0.000 0.795 151 E CB 2.244 31.931 29.700 -0.020 0.000 1.221 151 E HN 0.446 nan 8.360 nan 0.000 0.428 152 A N 2.071 124.874 122.820 -0.029 0.000 2.301 152 A HA 0.815 5.135 4.320 -0.000 0.000 0.312 152 A C 0.129 177.677 177.584 -0.058 0.000 1.182 152 A CA 0.381 52.388 52.037 -0.052 0.000 0.826 152 A CB 1.381 20.345 19.000 -0.061 0.000 1.134 152 A HN 0.588 nan 8.150 nan 0.000 0.501 153 G N 0.030 108.771 108.800 -0.099 0.000 3.135 153 G HA2 0.576 4.536 3.960 -0.000 0.000 0.159 153 G HA3 0.576 4.536 3.960 -0.000 0.000 0.159 153 G C 0.496 175.268 174.900 -0.212 0.000 1.244 153 G CA 0.472 45.508 45.100 -0.106 0.000 0.965 153 G HN 0.899 nan 8.290 nan 0.000 0.599 154 T N -1.610 112.818 114.554 -0.211 0.000 4.042 154 T HA 0.597 4.947 4.350 -0.000 0.000 0.252 154 T C -0.436 173.936 174.700 -0.548 0.000 0.951 154 T CA -0.027 61.931 62.100 -0.238 0.000 1.528 154 T CB 0.118 68.970 68.868 -0.026 0.000 2.404 154 T HN 0.169 nan 8.240 nan 0.000 0.398 155 F N 0.587 120.487 119.950 -0.084 0.000 2.599 155 F HA 0.436 4.963 4.527 -0.000 0.000 0.311 155 F C 0.153 175.758 175.800 -0.325 0.000 1.076 155 F CA -1.228 56.686 58.000 -0.145 0.000 0.937 155 F CB 1.565 40.569 39.000 0.007 0.000 1.282 155 F HN 0.425 nan 8.300 nan 0.000 0.460 156 E N 0.738 120.626 120.200 -0.521 0.000 2.502 156 E HA 0.207 4.557 4.350 -0.000 0.000 0.261 156 E C 0.019 176.422 176.600 -0.329 0.000 0.974 156 E CA 0.405 56.454 56.400 -0.586 0.000 0.936 156 E CB 0.730 29.807 29.700 -1.040 0.000 0.926 156 E HN 0.717 nan 8.360 nan 0.000 0.459 157 A N 3.034 125.747 122.820 -0.178 0.000 2.508 157 A HA 0.197 4.517 4.320 -0.000 0.000 0.250 157 A C 0.118 177.675 177.584 -0.045 0.000 1.208 157 A CA -0.089 51.904 52.037 -0.073 0.000 0.960 157 A CB 0.556 19.527 19.000 -0.047 0.000 1.099 157 A HN 0.340 nan 8.150 nan 0.000 0.542 158 V N -4.192 115.685 119.914 -0.061 0.000 3.040 158 V HA 1.005 5.125 4.120 -0.000 0.000 0.312 158 V C 0.097 176.186 176.094 -0.009 0.000 1.115 158 V CA -0.186 62.098 62.300 -0.027 0.000 0.998 158 V CB 0.976 32.781 31.823 -0.031 0.000 1.042 158 V HN 1.659 nan 8.190 nan 0.000 0.433 159 G N 1.009 109.820 108.800 0.017 0.000 2.315 159 G HA2 0.131 4.091 3.960 -0.000 0.000 0.296 159 G HA3 0.131 4.091 3.960 -0.000 0.000 0.296 159 G C -0.858 174.075 174.900 0.055 0.000 1.289 159 G CA -0.231 44.895 45.100 0.043 0.000 0.996 159 G HN 1.335 nan 8.290 nan 0.000 0.487 160 E N -0.296 119.946 120.200 0.071 0.000 2.384 160 E HA 0.358 4.707 4.350 -0.000 0.000 0.266 160 E C -0.017 176.628 176.600 0.074 0.000 1.012 160 E CA -0.444 55.996 56.400 0.067 0.000 0.901 160 E CB 0.308 30.055 29.700 0.077 0.000 0.967 160 E HN 0.328 nan 8.360 nan 0.000 0.435 161 I N 3.021 123.626 120.570 0.058 0.000 2.392 161 I HA 0.252 4.421 4.170 -0.000 0.000 0.295 161 I C 0.030 176.178 176.117 0.052 0.000 0.985 161 I CA -0.371 60.961 61.300 0.053 0.000 1.221 161 I CB 1.281 39.305 38.000 0.040 0.000 1.366 161 I HN 0.417 nan 8.210 nan 0.000 0.467 162 S N 3.071 118.795 115.700 0.039 0.000 2.632 162 S HA 0.595 5.065 4.470 -0.000 0.000 0.289 162 S C -0.305 174.302 174.600 0.012 0.000 1.115 162 S CA -0.563 57.653 58.200 0.026 0.000 0.889 162 S CB 2.188 65.395 63.200 0.012 0.000 1.116 162 S HN 0.587 nan 8.310 nan 0.000 0.486 163 T N 2.379 116.935 114.554 0.003 0.000 2.799 163 T HA 0.383 4.733 4.350 -0.000 0.000 0.286 163 T C -0.344 174.346 174.700 -0.017 0.000 0.973 163 T CA -0.393 61.705 62.100 -0.004 0.000 1.035 163 T CB 0.596 69.463 68.868 -0.003 0.000 0.932 163 T HN 0.384 nan 8.240 nan 0.000 0.469 164 L N 4.087 125.299 121.223 -0.019 0.000 2.410 164 L HA 0.323 4.663 4.340 -0.000 0.000 0.273 164 L C 1.416 178.269 176.870 -0.030 0.000 1.144 164 L CA 0.276 55.098 54.840 -0.029 0.000 0.863 164 L CB 0.246 42.288 42.059 -0.029 0.000 1.140 164 L HN 0.626 nan 8.230 nan 0.000 0.463 165 R N 3.185 123.662 120.500 -0.037 0.000 2.064 165 R HA 0.152 4.492 4.340 -0.000 0.000 0.221 165 R C -0.446 175.832 176.300 -0.037 0.000 1.136 165 R CA 1.108 57.187 56.100 -0.035 0.000 0.980 165 R CB 0.337 30.613 30.300 -0.039 0.000 0.876 165 R HN 0.875 nan 8.270 nan 0.000 0.437 166 E N -0.353 119.821 120.200 -0.045 0.000 2.380 166 E HA 0.193 4.543 4.350 -0.000 0.000 0.281 166 E C -1.195 175.372 176.600 -0.055 0.000 0.999 166 E CA -0.702 55.671 56.400 -0.045 0.000 0.800 166 E CB 0.980 30.654 29.700 -0.042 0.000 1.228 166 E HN 0.036 nan 8.360 nan 0.000 0.436 167 I N 2.329 122.867 120.570 -0.052 0.000 2.441 167 I HA 0.099 4.268 4.170 -0.000 0.000 0.287 167 I C 0.099 176.182 176.117 -0.056 0.000 1.049 167 I CA -0.727 60.538 61.300 -0.058 0.000 1.381 167 I CB 0.303 38.270 38.000 -0.057 0.000 1.409 167 I HN 0.416 nan 8.210 nan 0.000 0.523 168 L N 5.178 126.363 121.223 -0.064 0.000 2.476 168 L HA 0.078 4.418 4.340 -0.000 0.000 0.264 168 L C 1.605 178.452 176.870 -0.039 0.000 1.224 168 L CA 0.787 55.592 54.840 -0.057 0.000 0.821 168 L CB 0.490 42.503 42.059 -0.076 0.000 1.101 168 L HN 0.750 nan 8.230 nan 0.000 0.488 169 A N 0.931 123.733 122.820 -0.029 0.000 2.032 169 A HA -0.232 4.088 4.320 -0.000 0.000 0.221 169 A C 1.574 179.157 177.584 -0.001 0.000 1.165 169 A CA 1.769 53.797 52.037 -0.016 0.000 0.645 169 A CB -1.004 17.989 19.000 -0.011 0.000 0.807 169 A HN 0.952 nan 8.150 nan 0.000 0.453 170 D N -2.375 118.035 120.400 0.017 0.000 2.348 170 D HA 0.236 4.875 4.640 -0.000 0.000 0.216 170 D C 1.335 177.669 176.300 0.058 0.000 0.970 170 D CA 1.115 55.159 54.000 0.073 0.000 0.889 170 D CB -0.624 40.252 40.800 0.127 0.000 0.912 170 D HN 0.782 nan 8.370 nan 0.000 0.524 171 G N -0.150 108.632 108.800 -0.029 0.000 2.184 171 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.264 171 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.264 171 G C 0.797 175.540 174.900 -0.263 0.000 0.975 171 G CA 0.711 45.722 45.100 -0.149 0.000 0.642 171 G HN 0.575 nan 8.290 nan 0.000 0.536 172 H N -0.559 118.550 119.070 0.065 0.000 2.755 172 H HA 0.419 4.975 4.556 -0.000 0.000 0.273 172 H C 1.410 176.816 175.328 0.129 0.000 1.055 172 H CA 0.144 56.271 56.048 0.131 0.000 1.191 172 H CB 0.574 30.475 29.762 0.231 0.000 1.536 172 H HN 0.381 nan 8.280 nan 0.000 0.529 173 R N 0.340 120.885 120.500 0.075 0.000 2.807 173 R HA 0.796 5.136 4.340 -0.000 0.000 0.276 173 R C -1.206 175.022 176.300 -0.120 0.000 0.979 173 R CA -0.969 55.062 56.100 -0.115 0.000 0.928 173 R CB 2.336 32.453 30.300 -0.305 0.000 1.191 173 R HN 0.084 nan 8.270 nan 0.000 0.471 174 A N 2.032 124.758 122.820 -0.157 0.000 2.414 174 A HA 0.491 4.811 4.320 -0.000 0.000 0.306 174 A C -1.331 176.172 177.584 -0.135 0.000 1.054 174 A CA -0.691 51.274 52.037 -0.120 0.000 0.724 174 A CB 1.388 20.331 19.000 -0.096 0.000 1.267 174 A HN 0.666 nan 8.150 nan 0.000 0.418 175 L N 3.493 124.653 121.223 -0.105 0.000 2.260 175 L HA 0.610 4.950 4.340 -0.000 0.000 0.289 175 L C -0.340 176.484 176.870 -0.077 0.000 1.057 175 L CA -0.568 54.214 54.840 -0.096 0.000 0.811 175 L CB 0.910 42.921 42.059 -0.081 0.000 1.184 175 L HN 0.695 nan 8.230 nan 0.000 0.429 176 V N 3.115 122.984 119.914 -0.076 0.000 2.919 176 V HA 0.717 4.837 4.120 -0.000 0.000 0.316 176 V C -0.581 175.484 176.094 -0.049 0.000 1.077 176 V CA -0.646 61.620 62.300 -0.056 0.000 0.977 176 V CB 1.986 33.778 31.823 -0.052 0.000 1.039 176 V HN 0.389 nan 8.190 nan 0.000 0.441 177 V N 2.531 122.424 119.914 -0.035 0.000 2.483 177 V HA 0.817 4.936 4.120 -0.000 0.000 0.297 177 V C 0.810 176.892 176.094 -0.020 0.000 1.027 177 V CA 0.460 62.740 62.300 -0.034 0.000 0.855 177 V CB 0.947 32.751 31.823 -0.031 0.000 0.995 177 V HN 1.325 nan 8.190 nan 0.000 0.424 178 G N 1.715 110.499 108.800 -0.026 0.000 2.641 178 G HA2 0.326 4.285 3.960 -0.000 0.000 0.239 178 G HA3 0.326 4.285 3.960 -0.000 0.000 0.239 178 G C 0.774 175.676 174.900 0.002 0.000 1.402 178 G CA 0.430 45.532 45.100 0.003 0.000 1.046 178 G HN 1.023 nan 8.290 nan 0.000 0.565 179 H N -1.968 117.100 119.070 -0.002 0.000 2.387 179 H HA 0.242 4.797 4.556 -0.000 0.000 0.299 179 H C 1.592 176.919 175.328 -0.002 0.000 1.090 179 H CA 1.690 57.738 56.048 -0.001 0.000 1.332 179 H CB -0.023 29.741 29.762 0.003 0.000 1.386 179 H HN 0.414 nan 8.280 nan 0.000 0.516 180 A N 0.488 122.989 122.820 -0.531 0.000 2.842 180 A HA 0.201 4.521 4.320 -0.000 0.000 0.298 180 A C 0.029 177.504 177.584 -0.182 0.000 1.293 180 A CA 0.130 51.963 52.037 -0.341 0.000 0.959 180 A CB -0.208 18.500 19.000 -0.488 0.000 1.119 180 A HN 0.492 nan 8.150 nan 0.000 0.564 181 D N 0.387 120.716 120.400 -0.119 0.000 3.059 181 D HA -0.150 4.489 4.640 -0.000 0.000 0.220 181 D C 0.149 176.399 176.300 -0.084 0.000 1.169 181 D CA 1.545 55.498 54.000 -0.078 0.000 0.902 181 D CB -1.172 39.594 40.800 -0.057 0.000 1.116 181 D HN 0.887 nan 8.370 nan 0.000 0.417 182 E N 1.348 121.480 120.200 -0.113 0.000 2.351 182 E HA 0.171 4.521 4.350 -0.000 0.000 0.266 182 E C 0.012 176.570 176.600 -0.070 0.000 1.031 182 E CA 0.406 56.750 56.400 -0.093 0.000 0.911 182 E CB 0.861 30.494 29.700 -0.111 0.000 0.986 182 E HN 0.236 nan 8.360 nan 0.000 0.446 183 E N 3.523 123.686 120.200 -0.062 0.000 2.231 183 E HA 0.463 4.812 4.350 -0.000 0.000 0.277 183 E C -0.196 176.364 176.600 -0.066 0.000 0.999 183 E CA -0.640 55.724 56.400 -0.060 0.000 0.827 183 E CB 1.574 31.240 29.700 -0.057 0.000 1.101 183 E HN 0.390 nan 8.360 nan 0.000 0.393 184 R N 0.885 121.340 120.500 -0.076 0.000 2.740 184 R HA 0.442 4.782 4.340 -0.000 0.000 0.273 184 R C -1.255 174.972 176.300 -0.123 0.000 0.998 184 R CA -0.864 55.180 56.100 -0.094 0.000 0.900 184 R CB 2.049 32.297 30.300 -0.086 0.000 1.223 184 R HN 0.246 nan 8.270 nan 0.000 0.466 185 V N 2.898 122.716 119.914 -0.161 0.000 2.439 185 V HA 0.436 4.556 4.120 -0.000 0.000 0.282 185 V C 0.068 175.985 176.094 -0.295 0.000 1.039 185 V CA -0.529 61.636 62.300 -0.225 0.000 0.913 185 V CB 1.453 33.121 31.823 -0.258 0.000 0.983 185 V HN 0.582 nan 8.190 nan 0.000 0.460 186 V N 1.114 120.837 119.914 -0.318 0.000 3.001 186 V HA 0.684 4.804 4.120 -0.000 0.000 0.314 186 V C -0.942 174.870 176.094 -0.471 0.000 1.099 186 V CA -1.345 60.727 62.300 -0.380 0.000 0.989 186 V CB 1.738 33.416 31.823 -0.242 0.000 1.040 186 V HN 0.802 nan 8.190 nan 0.000 0.434 187 W N 1.293 122.267 121.300 -0.542 0.000 2.184 187 W HA 0.659 5.319 4.660 -0.000 0.000 0.338 187 W C -0.105 176.081 176.519 -0.556 0.000 1.257 187 W CA -0.564 56.368 57.345 -0.689 0.000 1.243 187 W CB 0.836 29.426 29.460 -1.449 0.000 1.122 187 W HN 0.493 nan 8.180 nan 0.000 0.585 188 L N 3.645 124.885 121.223 0.029 0.000 2.264 188 L HA 0.442 4.781 4.340 -0.000 0.000 0.289 188 L C 0.696 177.696 176.870 0.215 0.000 1.044 188 L CA -0.946 53.929 54.840 0.058 0.000 0.807 188 L CB 0.448 42.537 42.059 0.050 0.000 1.192 188 L HN 0.528 nan 8.230 nan 0.000 0.425 189 A N 2.290 125.259 122.820 0.248 0.000 2.520 189 A HA -0.017 4.303 4.320 -0.000 0.000 0.235 189 A C 0.931 178.603 177.584 0.147 0.000 1.065 189 A CA -0.247 51.960 52.037 0.283 0.000 0.764 189 A CB 0.134 19.227 19.000 0.155 0.000 1.002 189 A HN 0.833 nan 8.150 nan 0.000 0.502 190 D N 1.807 122.316 120.400 0.181 0.000 2.133 190 D HA -0.132 4.508 4.640 -0.000 0.000 0.195 190 D C -0.579 175.747 176.300 0.044 0.000 0.997 190 D CA 2.219 56.299 54.000 0.133 0.000 0.840 190 D CB -1.153 39.741 40.800 0.156 0.000 0.947 190 D HN 0.506 nan 8.370 nan 0.000 0.452 191 P HA -0.049 nan 4.420 nan 0.000 0.226 191 P C 1.662 178.923 177.300 -0.065 0.000 1.153 191 P CA 0.600 63.656 63.100 -0.073 0.000 0.777 191 P CB -0.040 31.548 31.700 -0.187 0.000 0.794 192 L N -0.393 120.794 121.223 -0.059 0.000 2.291 192 L HA 0.011 4.351 4.340 -0.000 0.000 0.214 192 L C 2.126 178.979 176.870 -0.029 0.000 1.120 192 L CA 1.095 55.909 54.840 -0.042 0.000 0.799 192 L CB -0.483 41.557 42.059 -0.031 0.000 0.925 192 L HN 0.014 nan 8.230 nan 0.000 0.446 193 I N -4.260 116.300 120.570 -0.017 0.000 4.050 193 I HA 0.395 4.565 4.170 -0.000 0.000 0.327 193 I C 0.804 176.910 176.117 -0.019 0.000 1.473 193 I CA -0.653 60.629 61.300 -0.031 0.000 1.124 193 I CB 0.111 38.076 38.000 -0.059 0.000 1.129 193 I HN -0.114 nan 8.210 nan 0.000 0.428 194 A N 1.641 124.459 122.820 -0.003 0.000 2.546 194 A HA 0.104 4.424 4.320 -0.000 0.000 0.243 194 A C 1.270 178.853 177.584 -0.001 0.000 1.063 194 A CA 0.121 52.163 52.037 0.007 0.000 0.757 194 A CB 0.071 19.078 19.000 0.012 0.000 0.991 194 A HN 0.570 nan 8.150 nan 0.000 0.503 195 E N 1.355 121.557 120.200 0.003 0.000 2.187 195 E HA -0.239 4.110 4.350 -0.000 0.000 0.199 195 E C 0.774 177.373 176.600 -0.002 0.000 1.004 195 E CA 1.512 57.911 56.400 -0.002 0.000 0.813 195 E CB 0.008 29.711 29.700 0.004 0.000 0.736 195 E HN 0.928 nan 8.360 nan 0.000 0.468 196 D N 0.322 120.723 120.400 0.002 0.000 2.336 196 D HA -0.063 4.576 4.640 -0.000 0.000 0.229 196 D C 0.462 176.761 176.300 -0.002 0.000 1.061 196 D CA 0.047 54.048 54.000 0.002 0.000 0.875 196 D CB -0.197 40.606 40.800 0.005 0.000 0.904 196 D HN 0.114 nan 8.370 nan 0.000 0.525 197 L N 1.949 123.169 121.223 -0.006 0.000 2.410 197 L HA 0.208 4.547 4.340 -0.000 0.000 0.273 197 L C -1.807 175.058 176.870 -0.009 0.000 1.152 197 L CA -1.500 53.335 54.840 -0.009 0.000 0.855 197 L CB 0.472 42.523 42.059 -0.014 0.000 1.129 197 L HN -0.112 nan 8.230 nan 0.000 0.463 198 P HA 0.140 nan 4.420 nan 0.000 0.274 198 P C -1.444 175.850 177.300 -0.010 0.000 1.237 198 P CA -0.512 62.584 63.100 -0.007 0.000 0.793 198 P CB 0.870 32.567 31.700 -0.005 0.000 0.977 210 R N 1.523 122.022 120.500 -0.002 0.000 2.875 210 R HA 0.796 5.136 4.340 -0.000 0.000 0.251 210 R C -2.767 173.530 176.300 -0.005 0.000 1.123 210 R CA -1.881 54.218 56.100 -0.002 0.000 1.064 210 R CB -0.799 29.500 30.300 -0.001 0.000 1.205 210 R HN 0.186 nan 8.270 nan 0.000 0.503 211 P HA 0.006 nan 4.420 nan 0.000 0.262 211 P C -1.043 176.252 177.300 -0.009 0.000 1.182 211 P CA 0.192 63.286 63.100 -0.010 0.000 0.761 211 P CB 0.423 32.117 31.700 -0.010 0.000 0.795 212 R N 0.542 121.034 120.500 -0.012 0.000 2.733 212 R HA 0.481 4.821 4.340 -0.000 0.000 0.272 212 R C -1.039 175.251 176.300 -0.016 0.000 1.029 212 R CA -1.305 54.787 56.100 -0.012 0.000 0.888 212 R CB 1.075 31.369 30.300 -0.011 0.000 1.251 212 R HN 0.047 nan 8.270 nan 0.000 0.464 213 K N 1.251 121.641 120.400 -0.017 0.000 2.485 213 K HA 0.086 4.405 4.320 -0.000 0.000 0.277 213 K C -0.063 176.525 176.600 -0.021 0.000 0.990 213 K CA 0.039 56.313 56.287 -0.021 0.000 0.994 213 K CB 0.329 32.816 32.500 -0.022 0.000 0.906 213 K HN 0.325 nan 8.250 nan 0.000 0.488 214 L N 3.370 124.578 121.223 -0.025 0.000 2.417 214 L HA 0.221 4.561 4.340 -0.000 0.000 0.268 214 L C 0.734 177.589 176.870 -0.024 0.000 1.158 214 L CA 0.008 54.833 54.840 -0.024 0.000 0.819 214 L CB 0.472 42.514 42.059 -0.029 0.000 1.112 214 L HN 0.517 nan 8.230 nan 0.000 0.458 215 R N 2.053 122.541 120.500 -0.021 0.000 2.837 215 R HA 0.459 4.799 4.340 -0.000 0.000 0.271 215 R C -2.567 173.721 176.300 -0.020 0.000 0.993 215 R CA -2.073 54.015 56.100 -0.020 0.000 0.931 215 R CB 1.635 31.925 30.300 -0.016 0.000 1.206 215 R HN 0.292 nan 8.270 nan 0.000 0.474 216 P HA -0.020 nan 4.420 nan 0.000 0.265 216 P C 0.576 177.866 177.300 -0.016 0.000 1.187 216 P CA 0.992 64.079 63.100 -0.021 0.000 0.766 216 P CB 0.502 32.190 31.700 -0.021 0.000 0.820 217 G N 1.311 110.102 108.800 -0.016 0.000 2.213 217 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.236 217 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.236 217 G C -0.061 174.834 174.900 -0.008 0.000 0.991 217 G CA -0.289 44.804 45.100 -0.011 0.000 0.629 217 G HN 0.515 nan 8.290 nan 0.000 0.517 218 D N 1.368 121.762 120.400 -0.010 0.000 2.414 218 D HA 0.490 5.129 4.640 -0.000 0.000 0.242 218 D C 0.532 176.830 176.300 -0.003 0.000 1.129 218 D CA 0.494 54.490 54.000 -0.007 0.000 0.885 218 D CB 1.241 42.035 40.800 -0.010 0.000 1.198 218 D HN 0.178 nan 8.370 nan 0.000 0.437 219 S N 1.223 116.925 115.700 0.003 0.000 2.537 219 S HA 0.436 4.906 4.470 -0.000 0.000 0.275 219 S C 0.131 174.740 174.600 0.014 0.000 1.272 219 S CA -0.658 57.548 58.200 0.010 0.000 1.050 219 S CB 0.575 63.784 63.200 0.014 0.000 0.961 219 S HN 0.204 nan 8.310 nan 0.000 0.496 220 L N 3.074 124.308 121.223 0.019 0.000 2.362 220 L HA 0.496 4.836 4.340 -0.000 0.000 0.275 220 L C -0.601 176.303 176.870 0.057 0.000 0.998 220 L CA -0.993 53.864 54.840 0.029 0.000 0.820 220 L CB 1.490 43.553 42.059 0.007 0.000 1.270 220 L HN 0.459 nan 8.230 nan 0.000 0.415 221 L N 5.082 126.362 121.223 0.095 0.000 2.433 221 L HA 0.354 4.694 4.340 -0.000 0.000 0.275 221 L C -0.120 176.885 176.870 0.224 0.000 1.128 221 L CA 0.239 55.172 54.840 0.156 0.000 0.875 221 L CB 0.860 43.031 42.059 0.186 0.000 1.171 221 L HN 0.438 nan 8.230 nan 0.000 0.463 222 V N 1.482 121.511 119.914 0.192 0.000 3.046 222 V HA 0.692 4.812 4.120 -0.000 0.000 0.316 222 V C -0.990 175.265 176.094 0.268 0.000 1.104 222 V CA -0.825 61.578 62.300 0.170 0.000 1.006 222 V CB 2.003 33.855 31.823 0.048 0.000 1.058 222 V HN 0.731 nan 8.190 nan 0.000 0.440 223 D N 1.622 122.194 120.400 0.286 0.000 2.454 223 D HA 0.326 4.966 4.640 -0.000 0.000 0.247 223 D C 1.077 177.436 176.300 0.097 0.000 1.129 223 D CA 0.373 54.529 54.000 0.261 0.000 0.877 223 D CB 1.929 43.007 40.800 0.463 0.000 1.082 223 D HN 0.926 nan 8.370 nan 0.000 0.537 224 T N 1.127 115.711 114.554 0.050 0.000 3.035 224 T HA -0.096 4.253 4.350 -0.000 0.000 0.268 224 T C 1.390 176.050 174.700 -0.067 0.000 1.109 224 T CA 0.675 62.769 62.100 -0.011 0.000 1.119 224 T CB 0.094 68.965 68.868 0.004 0.000 0.900 224 T HN 0.276 nan 8.240 nan 0.000 0.503 225 K N 1.811 122.162 120.400 -0.082 0.000 2.062 225 K HA 0.250 4.569 4.320 -0.000 0.000 0.205 225 K C 2.623 178.766 176.600 -0.762 0.000 1.051 225 K CA 1.218 57.376 56.287 -0.214 0.000 0.941 225 K CB -0.583 31.914 32.500 -0.005 0.000 0.719 225 K HN 0.477 nan 8.250 nan 0.000 0.440 226 A N 0.915 123.325 122.820 -0.684 0.000 2.072 226 A HA 0.207 4.527 4.320 -0.000 0.000 0.216 226 A C 1.441 178.920 177.584 -0.176 0.000 1.156 226 A CA 1.014 52.598 52.037 -0.755 0.000 0.701 226 A CB -0.375 18.541 19.000 -0.142 0.000 0.816 226 A HN 0.449 nan 8.150 nan 0.000 0.458 227 G N -2.378 106.365 108.800 -0.095 0.000 2.182 227 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.248 227 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.248 227 G C -0.271 174.586 174.900 -0.072 0.000 1.042 227 G CA 0.395 45.455 45.100 -0.067 0.000 0.775 227 G HN 0.478 nan 8.290 nan 0.000 0.501 228 Y N -0.359 119.861 120.300 -0.133 0.000 2.512 228 Y HA 0.658 5.208 4.550 -0.000 0.000 0.348 228 Y C 0.382 175.946 175.900 -0.560 0.000 0.990 228 Y CA -0.093 57.808 58.100 -0.333 0.000 1.033 228 Y CB 2.268 40.390 38.460 -0.563 0.000 1.259 228 Y HN 0.548 nan 8.280 nan 0.000 0.461 229 A N 2.440 125.046 122.820 -0.356 0.000 2.312 229 A HA 0.656 4.976 4.320 -0.000 0.000 0.326 229 A C -0.924 176.405 177.584 -0.425 0.000 1.172 229 A CA -0.259 51.591 52.037 -0.311 0.000 0.821 229 A CB 0.304 19.230 19.000 -0.123 0.000 1.166 229 A HN 0.785 nan 8.150 nan 0.000 0.493 230 F N -0.111 119.903 119.950 0.108 0.000 2.667 230 F HA 0.354 4.881 4.527 -0.000 0.000 0.288 230 F C 0.811 176.574 175.800 -0.063 0.000 1.086 230 F CA 0.440 58.467 58.000 0.047 0.000 1.297 230 F CB 0.698 39.752 39.000 0.090 0.000 1.059 230 F HN 0.625 nan 8.300 nan 0.000 0.624 231 E N 0.370 120.653 120.200 0.139 0.000 2.381 231 E HA 0.245 4.594 4.350 -0.000 0.000 0.286 231 E C -1.141 175.485 176.600 0.044 0.000 0.960 231 E CA -0.751 55.687 56.400 0.062 0.000 0.793 231 E CB 1.785 31.534 29.700 0.081 0.000 1.225 231 E HN -0.016 nan 8.360 nan 0.000 0.420 232 R N 4.868 125.377 120.500 0.014 0.000 2.298 232 R HA 0.303 4.642 4.340 -0.000 0.000 0.310 232 R C -0.465 175.844 176.300 0.015 0.000 1.068 232 R CA -0.320 55.786 56.100 0.011 0.000 0.957 232 R CB 0.476 30.774 30.300 -0.002 0.000 1.003 232 R HN 0.362 nan 8.270 nan 0.000 0.454 233 I N 7.448 128.029 120.570 0.018 0.000 2.330 233 I HA 0.307 4.476 4.170 -0.000 0.000 0.286 233 I C -2.042 174.081 176.117 0.011 0.000 1.025 233 I CA -2.837 58.473 61.300 0.017 0.000 1.197 233 I CB 0.917 38.931 38.000 0.023 0.000 1.358 233 I HN 0.504 nan 8.210 nan 0.000 0.467 234 P HA 0.258 nan 4.420 nan 0.000 0.270 234 P C -0.605 176.698 177.300 0.005 0.000 1.223 234 P CA -0.297 62.806 63.100 0.004 0.000 0.785 234 P CB 0.867 32.568 31.700 0.003 0.000 0.923 235 K N 0.891 121.293 120.400 0.004 0.000 2.471 235 K HA 0.632 4.952 4.320 -0.000 0.000 0.252 235 K C -0.486 176.116 176.600 0.003 0.000 0.938 235 K CA -0.792 55.497 56.287 0.004 0.000 0.796 235 K CB 2.207 34.710 32.500 0.005 0.000 1.161 235 K HN 0.508 nan 8.250 nan 0.000 0.425 236 A N 2.587 125.408 122.820 0.002 0.000 2.492 236 A HA 0.050 4.370 4.320 -0.000 0.000 0.236 236 A C 0.021 177.606 177.584 0.001 0.000 1.078 236 A CA 0.054 52.092 52.037 0.002 0.000 0.773 236 A CB 0.186 19.187 19.000 0.001 0.000 1.023 236 A HN 0.599 nan 8.150 nan 0.000 0.504 237 E N 0.674 120.875 120.200 0.001 0.000 2.338 237 E HA 0.074 4.423 4.350 -0.000 0.000 0.272 237 E C 1.325 177.925 176.600 0.001 0.000 1.029 237 E CA -0.128 56.272 56.400 0.001 0.000 0.872 237 E CB 1.392 31.092 29.700 0.000 0.000 1.015 237 E HN 0.468 nan 8.360 nan 0.000 0.417 238 V N 3.840 123.754 119.914 0.001 0.000 2.392 238 V HA -0.283 3.836 4.120 -0.000 0.000 0.249 238 V C 1.986 178.080 176.094 0.001 0.000 1.059 238 V CA 2.417 64.718 62.300 0.001 0.000 1.051 238 V CB -0.210 31.614 31.823 0.001 0.000 0.658 238 V HN 0.639 nan 8.190 nan 0.000 0.455 239 E N -0.638 119.562 120.200 0.001 0.000 2.106 239 E HA -0.246 4.104 4.350 -0.000 0.000 0.192 239 E C 1.783 178.384 176.600 0.000 0.000 0.984 239 E CA 1.578 57.978 56.400 0.000 0.000 0.806 239 E CB -0.771 28.929 29.700 0.000 0.000 0.750 239 E HN 0.620 nan 8.360 nan 0.000 0.458 240 D N 1.563 121.963 120.400 0.000 0.000 2.104 240 D HA -0.109 4.531 4.640 -0.000 0.000 0.194 240 D C 2.291 178.592 176.300 0.000 0.000 0.994 240 D CA 1.019 55.019 54.000 0.000 0.000 0.830 240 D CB -0.361 40.439 40.800 0.000 0.000 0.959 240 D HN 0.171 nan 8.370 nan 0.000 0.452 241 L N 0.045 121.268 121.223 0.000 0.000 2.027 241 L HA -0.131 4.209 4.340 -0.000 0.000 0.206 241 L C 2.512 179.382 176.870 0.000 0.000 1.074 241 L CA 0.604 55.444 54.840 0.000 0.000 0.745 241 L CB -0.470 41.590 42.059 0.001 0.000 0.898 241 L HN -0.034 nan 8.230 nan 0.000 0.433 242 V N 0.018 119.932 119.914 0.000 0.000 2.343 242 V HA -0.293 3.827 4.120 -0.000 0.000 0.247 242 V C 2.424 178.518 176.094 0.000 0.000 1.051 242 V CA 1.666 63.966 62.300 0.000 0.000 1.036 242 V CB -0.373 31.451 31.823 0.000 0.000 0.654 242 V HN 0.311 nan 8.190 nan 0.000 0.451 243 L N 0.405 121.628 121.223 0.000 0.000 2.046 243 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 243 L C 2.459 179.329 176.870 -0.000 0.000 1.077 243 L CA 2.462 57.302 54.840 0.000 0.000 0.747 243 L CB -0.631 41.428 42.059 0.000 0.000 0.896 243 L HN 0.501 nan 8.230 nan 0.000 0.432 244 E N -0.680 119.520 120.200 0.000 0.000 2.110 244 E HA -0.298 4.052 4.350 -0.000 0.000 0.193 244 E C 2.109 178.709 176.600 -0.000 0.000 0.988 244 E CA 1.341 57.741 56.400 -0.000 0.000 0.804 244 E CB -0.200 29.500 29.700 -0.000 0.000 0.745 244 E HN 0.680 nan 8.360 nan 0.000 0.458 245 E N 0.252 120.452 120.200 -0.000 0.000 2.051 245 E HA -0.194 4.155 4.350 -0.000 0.000 0.192 245 E C 2.095 178.695 176.600 -0.000 0.000 0.991 245 E CA 1.225 57.624 56.400 -0.000 0.000 0.799 245 E CB -0.055 29.645 29.700 -0.000 0.000 0.748 245 E HN 0.368 nan 8.360 nan 0.000 0.449 246 L N 0.598 121.821 121.223 -0.000 0.000 2.270 246 L HA 0.064 4.404 4.340 -0.000 0.000 0.210 246 L C 1.205 178.075 176.870 -0.000 0.000 1.104 246 L CA -0.153 54.687 54.840 -0.000 0.000 0.804 246 L CB 0.221 42.280 42.059 -0.000 0.000 0.937 246 L HN 0.022 nan 8.230 nan 0.000 0.450 247 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