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_K 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 0.000 177.259 177.300 -0.068 0.000 1.155 98 P CA 0.000 63.077 63.100 -0.038 0.000 0.800 98 P CB 0.000 31.685 31.700 -0.025 0.000 0.726 99 S N -0.401 115.238 115.700 -0.102 0.000 2.566 99 S HA 0.895 5.365 4.470 -0.000 0.000 0.298 99 S C 0.141 174.607 174.600 -0.223 0.000 1.083 99 S CA -0.096 57.993 58.200 -0.186 0.000 0.978 99 S CB 2.060 65.089 63.200 -0.285 0.000 1.073 99 S HN 0.837 nan 8.310 nan 0.000 0.491 100 G N 0.294 108.947 108.800 -0.245 0.000 2.887 100 G HA2 0.756 4.716 3.960 -0.000 0.000 0.277 100 G HA3 0.756 4.716 3.960 -0.000 0.000 0.277 100 G C -1.857 172.844 174.900 -0.331 0.000 1.346 100 G CA -0.381 44.618 45.100 -0.168 0.000 1.058 100 G HN 0.549 nan 8.290 nan 0.000 0.535 101 Y N -2.170 118.117 120.300 -0.022 0.000 2.615 101 Y HA 0.666 5.216 4.550 -0.000 0.000 0.341 101 Y C 0.563 176.456 175.900 -0.012 0.000 1.089 101 Y CA -0.170 57.915 58.100 -0.024 0.000 1.049 101 Y CB 2.601 41.044 38.460 -0.029 0.000 1.296 101 Y HN 0.931 nan 8.280 nan 0.000 0.470 102 G N -0.153 108.756 108.800 0.182 0.000 2.649 102 G HA2 0.561 4.521 3.960 -0.000 0.000 0.290 102 G HA3 0.561 4.521 3.960 -0.000 0.000 0.290 102 G C -2.315 172.651 174.900 0.110 0.000 1.426 102 G CA -0.768 44.407 45.100 0.124 0.000 0.794 102 G HN 0.413 nan 8.290 nan 0.000 0.483 103 V N 0.701 120.702 119.914 0.144 0.000 2.435 103 V HA 0.443 4.563 4.120 -0.000 0.000 0.290 103 V C -0.070 176.036 176.094 0.019 0.000 1.030 103 V CA -0.717 61.634 62.300 0.084 0.000 0.881 103 V CB 1.441 33.364 31.823 0.168 0.000 0.983 103 V HN 0.711 nan 8.190 nan 0.000 0.445 104 L N 5.514 126.692 121.223 -0.074 0.000 2.361 104 L HA 0.283 4.623 4.340 -0.000 0.000 0.278 104 L C 0.687 177.463 176.870 -0.157 0.000 1.113 104 L CA 0.766 55.551 54.840 -0.092 0.000 0.849 104 L CB 0.338 42.333 42.059 -0.106 0.000 1.155 104 L HN 0.614 nan 8.230 nan 0.000 0.452 105 L N 5.016 126.194 121.223 -0.074 0.000 2.316 105 L HA 0.525 4.865 4.340 -0.000 0.000 0.207 105 L C 0.656 177.436 176.870 -0.149 0.000 1.070 105 L CA 0.494 55.301 54.840 -0.055 0.000 0.820 105 L CB -0.267 41.833 42.059 0.068 0.000 0.992 105 L HN 0.790 nan 8.230 nan 0.000 0.466 106 A N -0.322 122.402 122.820 -0.160 0.000 2.590 106 A HA 0.545 4.865 4.320 -0.000 0.000 0.294 106 A C -0.680 176.706 177.584 -0.331 0.000 1.046 106 A CA -0.359 51.528 52.037 -0.250 0.000 0.684 106 A CB 0.838 19.685 19.000 -0.256 0.000 1.279 106 A HN 0.036 nan 8.150 nan 0.000 0.415 107 T N -0.709 113.612 114.554 -0.388 0.000 2.887 107 T HA 0.851 5.201 4.350 -0.000 0.000 0.288 107 T C -0.408 173.979 174.700 -0.523 0.000 1.021 107 T CA -0.459 61.424 62.100 -0.361 0.000 1.000 107 T CB 1.231 69.999 68.868 -0.168 0.000 1.034 107 T HN 0.755 nan 8.240 nan 0.000 0.467 108 H N -0.074 118.984 119.070 -0.021 0.000 2.797 108 H HA 0.479 5.035 4.556 -0.000 0.000 0.362 108 H C 0.245 175.565 175.328 -0.014 0.000 1.183 108 H CA -0.886 55.152 56.048 -0.016 0.000 1.197 108 H CB 1.290 31.044 29.762 -0.012 0.000 1.835 108 H HN 0.767 nan 8.280 nan 0.000 0.567 109 D N -0.207 120.271 120.400 0.131 0.000 2.325 109 D HA -0.075 4.565 4.640 -0.000 0.000 0.225 109 D C 0.039 176.366 176.300 0.046 0.000 1.096 109 D CA -0.047 53.989 54.000 0.060 0.000 0.844 109 D CB -0.041 40.783 40.800 0.040 0.000 0.925 109 D HN 0.639 nan 8.370 nan 0.000 0.513 110 D N -0.135 120.301 120.400 0.060 0.000 2.670 110 D HA 0.074 4.714 4.640 -0.000 0.000 0.255 110 D C -0.312 176.007 176.300 0.032 0.000 1.286 110 D CA -0.550 53.470 54.000 0.033 0.000 0.830 110 D CB -0.235 40.574 40.800 0.016 0.000 1.065 110 D HN -0.230 nan 8.370 nan 0.000 0.486 111 D N 0.119 120.540 120.400 0.035 0.000 2.911 111 D HA -0.151 4.489 4.640 -0.000 0.000 0.227 111 D C -0.242 176.080 176.300 0.036 0.000 1.164 111 D CA 1.638 55.653 54.000 0.025 0.000 0.782 111 D CB -1.699 39.107 40.800 0.011 0.000 1.094 111 D HN 0.626 nan 8.370 nan 0.000 0.425 112 T N -3.410 111.189 114.554 0.075 0.000 2.932 112 T HA 0.776 5.126 4.350 -0.000 0.000 0.289 112 T C 0.114 174.914 174.700 0.166 0.000 1.039 112 T CA -0.374 61.789 62.100 0.106 0.000 1.024 112 T CB 2.810 71.741 68.868 0.104 0.000 1.090 112 T HN 0.317 nan 8.240 nan 0.000 0.496 113 V N -1.448 118.544 119.914 0.130 0.000 3.007 113 V HA 0.679 4.799 4.120 -0.000 0.000 0.311 113 V C -1.397 174.750 176.094 0.089 0.000 1.120 113 V CA -1.153 61.172 62.300 0.042 0.000 0.980 113 V CB 2.086 33.895 31.823 -0.023 0.000 1.033 113 V HN 0.905 nan 8.190 nan 0.000 0.429 114 D N 1.858 122.279 120.400 0.036 0.000 2.264 114 D HA 0.665 5.304 4.640 -0.000 0.000 0.250 114 D C -0.522 175.811 176.300 0.055 0.000 1.113 114 D CA 0.138 54.191 54.000 0.089 0.000 0.871 114 D CB 1.939 42.803 40.800 0.107 0.000 1.167 114 D HN 0.562 nan 8.370 nan 0.000 0.447 115 V N 2.646 122.608 119.914 0.079 0.000 2.760 115 V HA 0.305 4.424 4.120 -0.000 0.000 0.309 115 V C -0.776 175.402 176.094 0.139 0.000 1.077 115 V CA -1.022 61.328 62.300 0.084 0.000 0.910 115 V CB 2.174 34.020 31.823 0.038 0.000 1.008 115 V HN 0.366 nan 8.190 nan 0.000 0.424 116 F N 3.360 123.346 119.950 0.059 0.000 2.391 116 F HA 0.718 5.245 4.527 -0.000 0.000 0.359 116 F C 0.191 176.036 175.800 0.074 0.000 1.122 116 F CA 0.404 58.455 58.000 0.086 0.000 1.120 116 F CB 1.229 40.307 39.000 0.130 0.000 1.142 116 F HN 0.575 nan 8.300 nan 0.000 0.483 117 T N 3.095 117.426 114.554 -0.371 0.000 2.889 117 T HA 0.319 4.669 4.350 -0.000 0.000 0.315 117 T C -0.232 174.298 174.700 -0.284 0.000 1.291 117 T CA -0.277 61.715 62.100 -0.180 0.000 1.028 117 T CB 1.299 70.131 68.868 -0.061 0.000 1.235 117 T HN 0.574 nan 8.240 nan 0.000 0.491 118 S N 1.755 117.373 115.700 -0.138 0.000 3.521 118 S HA -0.167 4.303 4.470 -0.000 0.000 0.362 118 S C 1.294 175.788 174.600 -0.176 0.000 1.044 118 S CA 1.862 59.995 58.200 -0.110 0.000 1.091 118 S CB -1.702 61.446 63.200 -0.088 0.000 0.908 118 S HN 2.180 nan 8.310 nan 0.000 0.473 119 G N 0.358 109.002 108.800 -0.260 0.000 2.159 119 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.256 119 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.256 119 G C -0.145 174.483 174.900 -0.453 0.000 0.977 119 G CA 0.576 45.565 45.100 -0.185 0.000 0.652 119 G HN 1.197 nan 8.290 nan 0.000 0.531 120 R N -1.447 118.463 120.500 -0.985 0.000 2.692 120 R HA 0.669 5.009 4.340 -0.000 0.000 0.269 120 R C -0.805 175.137 176.300 -0.597 0.000 1.030 120 R CA -1.070 54.677 56.100 -0.588 0.000 0.882 120 R CB 1.043 31.227 30.300 -0.193 0.000 1.250 120 R HN 0.131 nan 8.270 nan 0.000 0.465 121 K N 2.243 122.592 120.400 -0.084 0.000 2.297 121 K HA 0.311 4.631 4.320 -0.000 0.000 0.286 121 K C -0.816 175.798 176.600 0.023 0.000 1.053 121 K CA -0.022 56.324 56.287 0.098 0.000 0.940 121 K CB 0.760 33.401 32.500 0.235 0.000 1.019 121 K HN 0.532 nan 8.250 nan 0.000 0.475 122 M N 3.256 122.868 119.600 0.019 0.000 2.591 122 M HA 0.351 4.831 4.480 -0.000 0.000 0.306 122 M C -0.578 175.750 176.300 0.048 0.000 1.190 122 M CA -0.958 54.350 55.300 0.014 0.000 0.889 122 M CB 2.389 34.976 32.600 -0.023 0.000 1.728 122 M HN 0.467 nan 8.290 nan 0.000 0.458 123 R N 2.484 123.010 120.500 0.043 0.000 2.207 123 R HA 0.722 5.062 4.340 -0.000 0.000 0.334 123 R C -1.866 174.454 176.300 0.033 0.000 1.013 123 R CA -0.180 55.956 56.100 0.061 0.000 0.858 123 R CB 0.588 30.906 30.300 0.031 0.000 1.094 123 R HN 0.673 nan 8.270 nan 0.000 0.457 124 L N 2.641 123.889 121.223 0.042 0.000 2.370 124 L HA 0.465 4.804 4.340 -0.000 0.000 0.266 124 L C 0.020 176.903 176.870 0.021 0.000 1.002 124 L CA -1.118 53.732 54.840 0.017 0.000 0.818 124 L CB 2.397 44.459 42.059 0.004 0.000 1.325 124 L HN 0.585 nan 8.230 nan 0.000 0.418 125 T N 0.343 114.901 114.554 0.006 0.000 2.913 125 T HA 0.226 4.576 4.350 -0.000 0.000 0.297 125 T C -0.284 174.414 174.700 -0.003 0.000 1.029 125 T CA -0.139 61.964 62.100 0.004 0.000 1.104 125 T CB 0.504 69.369 68.868 -0.005 0.000 0.964 125 T HN 0.490 nan 8.240 nan 0.000 0.532 126 C N 3.095 122.394 119.300 -0.002 0.000 2.376 126 C HA 0.646 5.106 4.460 -0.000 0.000 0.335 126 C C 1.150 176.132 174.990 -0.013 0.000 1.229 126 C CA -1.029 57.983 59.018 -0.011 0.000 1.867 126 C CB 0.700 28.435 27.740 -0.009 0.000 2.319 126 C HN 1.055 nan 8.230 nan 0.000 0.515 127 S N 2.582 118.271 115.700 -0.019 0.000 2.614 127 S HA 0.251 4.721 4.470 -0.000 0.000 0.265 127 S C -1.975 172.616 174.600 -0.015 0.000 1.303 127 S CA -0.605 57.584 58.200 -0.018 0.000 1.000 127 S CB 0.231 63.417 63.200 -0.023 0.000 0.935 127 S HN 0.588 nan 8.310 nan 0.000 0.551 128 P HA -0.068 nan 4.420 nan 0.000 0.220 128 P C 1.260 178.553 177.300 -0.011 0.000 1.148 128 P CA 1.083 64.177 63.100 -0.011 0.000 0.803 128 P CB -0.167 31.527 31.700 -0.010 0.000 0.782 129 N N -0.454 118.237 118.700 -0.014 0.000 2.137 129 N HA -0.123 4.617 4.740 -0.000 0.000 0.190 129 N C 0.381 175.881 175.510 -0.015 0.000 1.017 129 N CA 0.869 53.910 53.050 -0.015 0.000 0.859 129 N CB -0.537 37.939 38.487 -0.018 0.000 1.002 129 N HN -0.077 nan 8.380 nan 0.000 0.428 130 I N 1.442 122.002 120.570 -0.017 0.000 2.471 130 I HA 0.018 4.188 4.170 -0.000 0.000 0.286 130 I C -0.132 175.976 176.117 -0.015 0.000 1.079 130 I CA -0.305 60.984 61.300 -0.019 0.000 1.398 130 I CB 0.469 38.456 38.000 -0.021 0.000 1.403 130 I HN 0.136 nan 8.210 nan 0.000 0.530 131 D N 5.977 126.368 120.400 -0.015 0.000 2.500 131 D HA 0.374 5.014 4.640 -0.000 0.000 0.219 131 D C 0.959 177.250 176.300 -0.016 0.000 1.137 131 D CA -0.261 53.732 54.000 -0.012 0.000 0.946 131 D CB 1.024 41.819 40.800 -0.009 0.000 1.022 131 D HN 0.597 nan 8.370 nan 0.000 0.518 132 A N 3.231 126.041 122.820 -0.016 0.000 1.972 132 A HA -0.008 4.312 4.320 -0.000 0.000 0.219 132 A C 1.932 179.500 177.584 -0.026 0.000 1.169 132 A CA 1.460 53.483 52.037 -0.023 0.000 0.635 132 A CB -0.198 18.790 19.000 -0.019 0.000 0.810 132 A HN 0.552 nan 8.150 nan 0.000 0.446 133 A N -0.172 122.638 122.820 -0.018 0.000 2.251 133 A HA 0.262 4.582 4.320 -0.000 0.000 0.209 133 A C 1.857 179.435 177.584 -0.009 0.000 1.187 133 A CA 1.168 53.195 52.037 -0.017 0.000 0.823 133 A CB -0.499 18.494 19.000 -0.011 0.000 0.846 133 A HN 0.885 nan 8.150 nan 0.000 0.486 134 S N -0.855 114.840 115.700 -0.008 0.000 2.554 134 S HA 0.383 4.853 4.470 -0.000 0.000 0.226 134 S C 0.377 174.975 174.600 -0.003 0.000 0.980 134 S CA -0.449 57.751 58.200 -0.000 0.000 0.939 134 S CB -0.518 62.682 63.200 0.001 0.000 0.832 134 S HN 0.327 nan 8.310 nan 0.000 0.486 135 L N 1.400 122.613 121.223 -0.016 0.000 2.472 135 L HA 0.409 4.749 4.340 -0.000 0.000 0.260 135 L C 0.247 177.115 176.870 -0.002 0.000 1.209 135 L CA -0.228 54.596 54.840 -0.027 0.000 0.817 135 L CB 0.452 42.483 42.059 -0.047 0.000 1.106 135 L HN 0.132 nan 8.230 nan 0.000 0.479 136 K N 0.939 121.342 120.400 0.005 0.000 2.316 136 K HA 0.355 4.675 4.320 -0.000 0.000 0.251 136 K C -1.000 175.646 176.600 0.076 0.000 0.934 136 K CA -0.872 55.468 56.287 0.088 0.000 0.802 136 K CB 1.773 34.410 32.500 0.229 0.000 1.171 136 K HN 0.304 nan 8.250 nan 0.000 0.426 137 K N 0.772 121.234 120.400 0.103 0.000 2.451 137 K HA 0.062 4.381 4.320 -0.000 0.000 0.280 137 K C 0.792 177.454 176.600 0.103 0.000 1.020 137 K CA 0.950 57.276 56.287 0.065 0.000 1.008 137 K CB 0.569 33.143 32.500 0.124 0.000 0.917 137 K HN 0.935 nan 8.250 nan 0.000 0.478 138 G N 1.972 110.592 108.800 -0.301 0.000 2.194 138 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.236 138 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.236 138 G C 0.159 175.135 174.900 0.127 0.000 0.987 138 G CA -0.209 44.705 45.100 -0.310 0.000 0.635 138 G HN 0.604 nan 8.290 nan 0.000 0.520 139 Q N 1.218 120.946 119.800 -0.119 0.000 2.364 139 Q HA 0.445 4.784 4.340 -0.000 0.000 0.267 139 Q C 0.161 175.981 176.000 -0.299 0.000 0.999 139 Q CA 0.400 55.879 55.803 -0.541 0.000 0.886 139 Q CB 0.351 28.814 28.738 -0.457 0.000 1.243 139 Q HN 0.266 nan 8.270 nan 0.000 0.415 140 T N 2.889 117.242 114.554 -0.336 0.000 2.870 140 T HA 0.292 4.642 4.350 -0.000 0.000 0.300 140 T C -0.314 174.344 174.700 -0.071 0.000 0.989 140 T CA -0.508 61.502 62.100 -0.150 0.000 1.139 140 T CB 0.377 69.147 68.868 -0.163 0.000 0.920 140 T HN 0.453 nan 8.240 nan 0.000 0.537 141 V N 1.921 121.845 119.914 0.017 0.000 2.815 141 V HA 0.718 4.838 4.120 -0.000 0.000 0.314 141 V C -0.210 175.930 176.094 0.077 0.000 1.064 141 V CA -1.469 60.845 62.300 0.023 0.000 0.952 141 V CB 1.812 33.621 31.823 -0.023 0.000 1.020 141 V HN 0.798 nan 8.190 nan 0.000 0.439 142 R N 2.635 123.116 120.500 -0.031 0.000 2.407 142 R HA 0.760 5.100 4.340 -0.000 0.000 0.303 142 R C -1.308 174.866 176.300 -0.211 0.000 0.981 142 R CA -0.683 55.255 56.100 -0.269 0.000 0.905 142 R CB 1.269 31.370 30.300 -0.332 0.000 1.099 142 R HN 0.894 nan 8.270 nan 0.000 0.459 143 L N 4.264 125.333 121.223 -0.256 0.000 2.346 143 L HA 0.429 4.769 4.340 -0.000 0.000 0.276 143 L C -0.037 176.738 176.870 -0.159 0.000 1.006 143 L CA -1.302 53.443 54.840 -0.157 0.000 0.817 143 L CB 1.623 43.613 42.059 -0.115 0.000 1.272 143 L HN 0.762 nan 8.230 nan 0.000 0.421 144 N N 0.777 119.412 118.700 -0.109 0.000 2.374 144 N HA 0.077 4.817 4.740 -0.000 0.000 0.284 144 N C 0.443 175.908 175.510 -0.075 0.000 1.280 144 N CA -0.457 52.538 53.050 -0.092 0.000 0.963 144 N CB 0.362 38.807 38.487 -0.069 0.000 1.141 144 N HN 0.546 nan 8.380 nan 0.000 0.565 145 E N -1.320 118.844 120.200 -0.059 0.000 2.265 145 E HA -0.082 4.268 4.350 -0.000 0.000 0.196 145 E C 1.009 177.584 176.600 -0.041 0.000 0.996 145 E CA 1.157 57.529 56.400 -0.047 0.000 0.832 145 E CB -0.181 29.497 29.700 -0.038 0.000 0.756 145 E HN 0.681 nan 8.360 nan 0.000 0.491 146 A N 0.282 123.078 122.820 -0.040 0.000 2.251 146 A HA 0.128 4.448 4.320 -0.000 0.000 0.209 146 A C 1.121 178.684 177.584 -0.034 0.000 1.187 146 A CA 0.037 52.054 52.037 -0.033 0.000 0.823 146 A CB -0.046 18.937 19.000 -0.029 0.000 0.846 146 A HN 0.298 nan 8.150 nan 0.000 0.486 147 L N -1.127 120.070 121.223 -0.043 0.000 4.406 147 L HA -0.153 4.187 4.340 -0.000 0.000 0.406 147 L C -0.124 176.723 176.870 -0.038 0.000 1.133 147 L CA 0.210 55.024 54.840 -0.043 0.000 0.974 147 L CB -2.851 39.186 42.059 -0.036 0.000 2.152 147 L HN 0.274 nan 8.230 nan 0.000 0.736 148 T N 0.945 115.475 114.554 -0.040 0.000 2.884 148 T HA 0.378 4.728 4.350 -0.000 0.000 0.298 148 T C 0.663 175.335 174.700 -0.046 0.000 0.998 148 T CA -0.281 61.798 62.100 -0.036 0.000 1.124 148 T CB 1.960 70.808 68.868 -0.033 0.000 0.931 148 T HN 0.043 nan 8.240 nan 0.000 0.531 149 V N 5.255 125.146 119.914 -0.038 0.000 2.446 149 V HA 0.082 4.202 4.120 -0.000 0.000 0.276 149 V C 1.309 177.375 176.094 -0.046 0.000 1.030 149 V CA 0.219 62.492 62.300 -0.045 0.000 1.033 149 V CB 0.652 32.456 31.823 -0.032 0.000 0.993 149 V HN 0.891 nan 8.190 nan 0.000 0.477 150 V N 1.402 121.279 119.914 -0.060 0.000 3.612 150 V HA 0.503 4.623 4.120 -0.000 0.000 0.268 150 V C 0.370 176.435 176.094 -0.049 0.000 1.365 150 V CA 0.305 62.572 62.300 -0.054 0.000 1.044 150 V CB 0.249 32.034 31.823 -0.063 0.000 0.820 150 V HN 0.791 nan 8.190 nan 0.000 0.444 151 E N -0.028 120.141 120.200 -0.052 0.000 2.375 151 E HA 0.721 5.071 4.350 -0.000 0.000 0.280 151 E C -1.241 175.340 176.600 -0.033 0.000 0.972 151 E CA -0.295 56.083 56.400 -0.037 0.000 0.782 151 E CB 2.397 32.079 29.700 -0.030 0.000 1.229 151 E HN 0.474 nan 8.360 nan 0.000 0.439 152 A N 1.712 124.511 122.820 -0.035 0.000 2.312 152 A HA 0.824 5.144 4.320 -0.000 0.000 0.326 152 A C 0.039 177.589 177.584 -0.057 0.000 1.172 152 A CA 0.298 52.301 52.037 -0.056 0.000 0.821 152 A CB 1.431 20.388 19.000 -0.071 0.000 1.166 152 A HN 0.598 nan 8.150 nan 0.000 0.493 153 G N -0.291 108.452 108.800 -0.095 0.000 3.212 153 G HA2 0.585 4.545 3.960 -0.000 0.000 0.188 153 G HA3 0.585 4.545 3.960 -0.000 0.000 0.188 153 G C 0.514 175.290 174.900 -0.207 0.000 1.254 153 G CA 0.480 45.521 45.100 -0.097 0.000 0.957 153 G HN 0.999 nan 8.290 nan 0.000 0.596 154 T N -2.116 112.313 114.554 -0.208 0.000 3.130 154 T HA 0.627 4.977 4.350 -0.000 0.000 0.206 154 T C -0.345 174.019 174.700 -0.559 0.000 0.785 154 T CA -0.061 61.886 62.100 -0.254 0.000 1.861 154 T CB 0.148 69.028 68.868 0.019 0.000 2.815 154 T HN 0.202 nan 8.240 nan 0.000 0.379 155 F N 0.565 120.471 119.950 -0.073 0.000 2.613 155 F HA 0.442 4.968 4.527 -0.000 0.000 0.310 155 F C -0.001 175.617 175.800 -0.303 0.000 1.085 155 F CA -1.230 56.692 58.000 -0.130 0.000 0.945 155 F CB 1.666 40.678 39.000 0.020 0.000 1.298 155 F HN 0.422 nan 8.300 nan 0.000 0.455 156 E N 0.834 120.748 120.200 -0.477 0.000 2.608 156 E HA 0.166 4.516 4.350 -0.000 0.000 0.259 156 E C 0.040 176.441 176.600 -0.332 0.000 0.951 156 E CA 0.413 56.448 56.400 -0.608 0.000 0.945 156 E CB 0.745 29.706 29.700 -1.233 0.000 0.916 156 E HN 0.717 nan 8.360 nan 0.000 0.477 157 A N 3.305 126.018 122.820 -0.178 0.000 2.508 157 A HA 0.196 4.516 4.320 -0.000 0.000 0.250 157 A C 0.089 177.647 177.584 -0.042 0.000 1.208 157 A CA -0.077 51.920 52.037 -0.066 0.000 0.960 157 A CB 0.584 19.561 19.000 -0.038 0.000 1.099 157 A HN 0.341 nan 8.150 nan 0.000 0.542 158 V N -4.325 115.552 119.914 -0.061 0.000 3.078 158 V HA 1.007 5.127 4.120 -0.000 0.000 0.311 158 V C 0.030 176.121 176.094 -0.005 0.000 1.138 158 V CA -0.137 62.149 62.300 -0.023 0.000 1.007 158 V CB 1.048 32.855 31.823 -0.028 0.000 1.045 158 V HN 1.531 nan 8.190 nan 0.000 0.432 159 G N 1.170 109.984 108.800 0.023 0.000 2.320 159 G HA2 0.204 4.164 3.960 -0.000 0.000 0.274 159 G HA3 0.204 4.164 3.960 -0.000 0.000 0.274 159 G C -0.928 174.007 174.900 0.059 0.000 1.324 159 G CA -0.201 44.927 45.100 0.047 0.000 0.957 159 G HN 1.310 nan 8.290 nan 0.000 0.481 160 E N -0.268 119.978 120.200 0.077 0.000 2.398 160 E HA 0.387 4.737 4.350 -0.000 0.000 0.263 160 E C -0.288 176.361 176.600 0.081 0.000 1.046 160 E CA -0.380 56.065 56.400 0.074 0.000 0.908 160 E CB 0.389 30.141 29.700 0.086 0.000 0.963 160 E HN 0.315 nan 8.360 nan 0.000 0.431 161 I N 2.663 123.273 120.570 0.067 0.000 2.441 161 I HA 0.261 4.431 4.170 -0.000 0.000 0.295 161 I C -0.221 175.930 176.117 0.057 0.000 0.994 161 I CA -0.441 60.894 61.300 0.058 0.000 1.144 161 I CB 1.509 39.535 38.000 0.044 0.000 1.314 161 I HN 0.447 nan 8.210 nan 0.000 0.445 162 S N 2.856 118.580 115.700 0.040 0.000 2.595 162 S HA 0.533 5.003 4.470 -0.000 0.000 0.281 162 S C -0.378 174.227 174.600 0.008 0.000 1.117 162 S CA -0.528 57.686 58.200 0.024 0.000 0.873 162 S CB 2.286 65.491 63.200 0.008 0.000 1.108 162 S HN 0.568 nan 8.310 nan 0.000 0.477 163 T N 2.471 117.025 114.554 -0.001 0.000 2.806 163 T HA 0.363 4.713 4.350 -0.000 0.000 0.290 163 T C -0.289 174.398 174.700 -0.022 0.000 0.966 163 T CA -0.360 61.735 62.100 -0.008 0.000 1.060 163 T CB 0.503 69.367 68.868 -0.007 0.000 0.927 163 T HN 0.379 nan 8.240 nan 0.000 0.485 164 L N 4.250 125.458 121.223 -0.024 0.000 2.477 164 L HA 0.295 4.635 4.340 -0.000 0.000 0.272 164 L C 1.443 178.292 176.870 -0.035 0.000 1.157 164 L CA 0.298 55.117 54.840 -0.035 0.000 0.889 164 L CB 0.197 42.235 42.059 -0.035 0.000 1.158 164 L HN 0.632 nan 8.230 nan 0.000 0.473 165 R N 3.427 123.902 120.500 -0.042 0.000 2.064 165 R HA 0.144 4.484 4.340 -0.000 0.000 0.221 165 R C -0.487 175.789 176.300 -0.040 0.000 1.136 165 R CA 1.102 57.178 56.100 -0.039 0.000 0.980 165 R CB 0.346 30.620 30.300 -0.043 0.000 0.876 165 R HN 0.865 nan 8.270 nan 0.000 0.437 166 E N -0.315 119.856 120.200 -0.048 0.000 2.388 166 E HA 0.197 4.547 4.350 -0.000 0.000 0.282 166 E C -1.210 175.356 176.600 -0.057 0.000 1.026 166 E CA -0.701 55.671 56.400 -0.047 0.000 0.820 166 E CB 0.948 30.622 29.700 -0.043 0.000 1.226 166 E HN 0.044 nan 8.360 nan 0.000 0.432 167 I N 2.283 122.821 120.570 -0.053 0.000 2.496 167 I HA 0.091 4.260 4.170 -0.000 0.000 0.285 167 I C 0.130 176.215 176.117 -0.053 0.000 1.080 167 I CA -0.654 60.611 61.300 -0.059 0.000 1.404 167 I CB 0.299 38.265 38.000 -0.057 0.000 1.403 167 I HN 0.407 nan 8.210 nan 0.000 0.539 168 L N 5.098 126.285 121.223 -0.060 0.000 2.474 168 L HA 0.105 4.445 4.340 -0.000 0.000 0.259 168 L C 1.580 178.434 176.870 -0.026 0.000 1.232 168 L CA 0.794 55.603 54.840 -0.052 0.000 0.821 168 L CB 0.412 42.426 42.059 -0.075 0.000 1.108 168 L HN 0.753 nan 8.230 nan 0.000 0.495 169 A N 0.793 123.602 122.820 -0.019 0.000 1.940 169 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 169 A C 1.636 179.233 177.584 0.021 0.000 1.176 169 A CA 1.723 53.758 52.037 -0.003 0.000 0.631 169 A CB -0.913 18.085 19.000 -0.004 0.000 0.814 169 A HN 0.941 nan 8.150 nan 0.000 0.446 170 D N -1.799 118.625 120.400 0.040 0.000 2.350 170 D HA 0.174 4.814 4.640 -0.000 0.000 0.216 170 D C 1.308 177.703 176.300 0.158 0.000 0.968 170 D CA 1.249 55.312 54.000 0.104 0.000 0.894 170 D CB -0.804 40.071 40.800 0.125 0.000 0.909 170 D HN 0.910 nan 8.370 nan 0.000 0.520 171 G N -0.271 108.565 108.800 0.061 0.000 2.184 171 G HA2 -0.363 3.596 3.960 -0.000 0.000 0.264 171 G HA3 -0.363 3.596 3.960 -0.000 0.000 0.264 171 G C 0.796 175.604 174.900 -0.152 0.000 0.975 171 G CA 0.707 45.785 45.100 -0.038 0.000 0.642 171 G HN 0.566 nan 8.290 nan 0.000 0.536 172 H N -0.733 118.375 119.070 0.064 0.000 3.046 172 H HA 0.382 4.938 4.556 -0.000 0.000 0.262 172 H C 1.509 176.906 175.328 0.115 0.000 1.044 172 H CA 0.234 56.361 56.048 0.132 0.000 1.209 172 H CB 0.566 30.475 29.762 0.246 0.000 1.507 172 H HN 0.402 nan 8.280 nan 0.000 0.507 173 R N 0.396 120.935 120.500 0.064 0.000 2.778 173 R HA 0.789 5.129 4.340 -0.000 0.000 0.277 173 R C -1.018 175.198 176.300 -0.139 0.000 0.977 173 R CA -0.879 55.128 56.100 -0.154 0.000 0.950 173 R CB 2.201 32.272 30.300 -0.381 0.000 1.165 173 R HN 0.086 nan 8.270 nan 0.000 0.474 174 A N 2.222 124.935 122.820 -0.179 0.000 2.386 174 A HA 0.488 4.808 4.320 -0.000 0.000 0.311 174 A C -1.183 176.311 177.584 -0.150 0.000 1.068 174 A CA -0.714 51.241 52.037 -0.137 0.000 0.743 174 A CB 1.295 20.228 19.000 -0.112 0.000 1.258 174 A HN 0.651 nan 8.150 nan 0.000 0.429 175 L N 3.124 124.278 121.223 -0.115 0.000 2.260 175 L HA 0.587 4.927 4.340 -0.000 0.000 0.289 175 L C -0.401 176.418 176.870 -0.085 0.000 1.057 175 L CA -0.540 54.237 54.840 -0.104 0.000 0.811 175 L CB 1.055 43.062 42.059 -0.087 0.000 1.184 175 L HN 0.691 nan 8.230 nan 0.000 0.429 176 V N 3.188 123.050 119.914 -0.085 0.000 2.864 176 V HA 0.692 4.812 4.120 -0.000 0.000 0.314 176 V C -0.872 175.188 176.094 -0.058 0.000 1.073 176 V CA -0.785 61.475 62.300 -0.066 0.000 0.956 176 V CB 1.997 33.782 31.823 -0.064 0.000 1.023 176 V HN 0.429 nan 8.190 nan 0.000 0.435 177 V N 3.164 123.051 119.914 -0.044 0.000 2.531 177 V HA 0.914 5.034 4.120 -0.000 0.000 0.301 177 V C 0.557 176.631 176.094 -0.033 0.000 1.034 177 V CA 0.689 62.963 62.300 -0.045 0.000 0.865 177 V CB 1.132 32.930 31.823 -0.041 0.000 0.995 177 V HN 1.475 nan 8.190 nan 0.000 0.424 178 G N 4.060 112.830 108.800 -0.049 0.000 2.531 178 G HA2 0.280 4.240 3.960 -0.000 0.000 0.281 178 G HA3 0.280 4.240 3.960 -0.000 0.000 0.281 178 G C 0.596 175.466 174.900 -0.050 0.000 1.382 178 G CA 0.375 45.455 45.100 -0.033 0.000 1.045 178 G HN 1.216 nan 8.290 nan 0.000 0.533 179 H N -2.255 116.814 119.070 -0.003 0.000 2.387 179 H HA 0.198 4.754 4.556 -0.000 0.000 0.299 179 H C 1.562 176.889 175.328 -0.003 0.000 1.090 179 H CA 1.490 57.537 56.048 -0.001 0.000 1.332 179 H CB -0.002 29.761 29.762 0.002 0.000 1.386 179 H HN 0.422 nan 8.280 nan 0.000 0.516 180 A N 0.583 123.107 122.820 -0.494 0.000 3.003 180 A HA 0.229 4.549 4.320 -0.000 0.000 0.301 180 A C -0.110 177.370 177.584 -0.173 0.000 1.280 180 A CA 0.061 51.945 52.037 -0.255 0.000 0.973 180 A CB -0.338 18.476 19.000 -0.310 0.000 1.110 180 A HN 0.421 nan 8.150 nan 0.000 0.590 181 D N 0.493 120.818 120.400 -0.125 0.000 3.018 181 D HA -0.172 4.468 4.640 -0.000 0.000 0.224 181 D C 0.394 176.637 176.300 -0.095 0.000 1.185 181 D CA 1.683 55.632 54.000 -0.086 0.000 0.858 181 D CB -0.888 39.879 40.800 -0.056 0.000 1.112 181 D HN 0.876 nan 8.370 nan 0.000 0.415 182 E N 1.019 121.139 120.200 -0.133 0.000 2.351 182 E HA 0.104 4.454 4.350 -0.000 0.000 0.266 182 E C -0.099 176.449 176.600 -0.087 0.000 1.031 182 E CA 0.411 56.744 56.400 -0.110 0.000 0.911 182 E CB 0.620 30.238 29.700 -0.137 0.000 0.986 182 E HN 0.276 nan 8.360 nan 0.000 0.446 183 E N 3.456 123.613 120.200 -0.072 0.000 2.242 183 E HA 0.483 4.833 4.350 -0.000 0.000 0.275 183 E C -0.263 176.293 176.600 -0.074 0.000 1.002 183 E CA -0.606 55.753 56.400 -0.069 0.000 0.841 183 E CB 1.449 31.111 29.700 -0.063 0.000 1.109 183 E HN 0.422 nan 8.360 nan 0.000 0.394 184 R N 0.780 121.229 120.500 -0.084 0.000 2.710 184 R HA 0.438 4.778 4.340 -0.000 0.000 0.270 184 R C -1.444 174.777 176.300 -0.132 0.000 1.021 184 R CA -0.847 55.192 56.100 -0.101 0.000 0.889 184 R CB 1.855 32.098 30.300 -0.095 0.000 1.243 184 R HN 0.237 nan 8.270 nan 0.000 0.464 185 V N 2.589 122.401 119.914 -0.171 0.000 2.427 185 V HA 0.487 4.607 4.120 -0.000 0.000 0.286 185 V C -0.017 175.891 176.094 -0.311 0.000 1.034 185 V CA -0.592 61.566 62.300 -0.238 0.000 0.893 185 V CB 1.536 33.199 31.823 -0.266 0.000 0.982 185 V HN 0.583 nan 8.190 nan 0.000 0.452 186 V N 0.994 120.703 119.914 -0.341 0.000 3.001 186 V HA 0.691 4.811 4.120 -0.000 0.000 0.314 186 V C -0.993 174.794 176.094 -0.511 0.000 1.099 186 V CA -1.286 60.773 62.300 -0.401 0.000 0.989 186 V CB 1.757 33.420 31.823 -0.267 0.000 1.040 186 V HN 0.808 nan 8.190 nan 0.000 0.434 187 W N 1.644 122.603 121.300 -0.568 0.000 2.251 187 W HA 0.671 5.331 4.660 -0.000 0.000 0.329 187 W C -0.091 176.058 176.519 -0.616 0.000 1.234 187 W CA -0.571 56.370 57.345 -0.674 0.000 1.228 187 W CB 0.843 29.561 29.460 -1.237 0.000 1.135 187 W HN 0.502 nan 8.180 nan 0.000 0.576 188 L N 3.549 124.761 121.223 -0.019 0.000 2.276 188 L HA 0.462 4.802 4.340 -0.000 0.000 0.286 188 L C 0.737 177.699 176.870 0.154 0.000 1.061 188 L CA -0.950 53.889 54.840 -0.001 0.000 0.807 188 L CB 0.488 42.544 42.059 -0.005 0.000 1.177 188 L HN 0.536 nan 8.230 nan 0.000 0.429 189 A N 2.114 125.046 122.820 0.186 0.000 2.520 189 A HA 0.007 4.327 4.320 -0.000 0.000 0.235 189 A C 0.935 178.594 177.584 0.125 0.000 1.065 189 A CA -0.312 51.886 52.037 0.270 0.000 0.764 189 A CB 0.148 19.232 19.000 0.142 0.000 1.002 189 A HN 0.855 nan 8.150 nan 0.000 0.502 190 D N 1.675 122.182 120.400 0.177 0.000 2.157 190 D HA -0.152 4.488 4.640 -0.000 0.000 0.191 190 D C -0.565 175.746 176.300 0.018 0.000 1.004 190 D CA 2.373 56.445 54.000 0.119 0.000 0.854 190 D CB -1.131 39.770 40.800 0.167 0.000 0.936 190 D HN 0.524 nan 8.370 nan 0.000 0.446 191 P HA -0.047 nan 4.420 nan 0.000 0.230 191 P C 1.604 178.848 177.300 -0.094 0.000 1.158 191 P CA 0.605 63.645 63.100 -0.101 0.000 0.769 191 P CB -0.017 31.553 31.700 -0.216 0.000 0.807 192 L N -0.222 120.947 121.223 -0.090 0.000 2.313 192 L HA 0.076 4.416 4.340 -0.000 0.000 0.214 192 L C 2.051 178.886 176.870 -0.059 0.000 1.119 192 L CA 0.876 55.674 54.840 -0.069 0.000 0.809 192 L CB -0.336 41.686 42.059 -0.061 0.000 0.933 192 L HN -0.013 nan 8.230 nan 0.000 0.449 193 I N -3.702 116.834 120.570 -0.057 0.000 3.707 193 I HA 0.407 4.577 4.170 -0.000 0.000 0.330 193 I C 0.636 176.720 176.117 -0.055 0.000 1.572 193 I CA -0.687 60.567 61.300 -0.076 0.000 1.104 193 I CB 0.058 37.974 38.000 -0.141 0.000 1.240 193 I HN -0.121 nan 8.210 nan 0.000 0.475 194 A N 1.337 124.138 122.820 -0.032 0.000 2.511 194 A HA 0.170 4.490 4.320 -0.000 0.000 0.242 194 A C 1.114 178.688 177.584 -0.016 0.000 1.069 194 A CA 0.031 52.061 52.037 -0.013 0.000 0.763 194 A CB 0.200 19.197 19.000 -0.005 0.000 1.001 194 A HN 0.586 nan 8.150 nan 0.000 0.498 195 E N 1.174 121.370 120.200 -0.007 0.000 2.333 195 E HA -0.165 4.185 4.350 -0.000 0.000 0.198 195 E C 0.505 177.102 176.600 -0.005 0.000 1.007 195 E CA 0.889 57.285 56.400 -0.007 0.000 0.845 195 E CB 0.032 29.733 29.700 0.001 0.000 0.766 195 E HN 0.744 nan 8.360 nan 0.000 0.507 196 D N 0.665 121.064 120.400 -0.002 0.000 2.190 196 D HA -0.120 4.520 4.640 -0.000 0.000 0.200 196 D C 0.445 176.741 176.300 -0.006 0.000 0.992 196 D CA 0.758 54.757 54.000 -0.002 0.000 0.854 196 D CB -0.057 40.743 40.800 0.001 0.000 0.936 196 D HN 0.145 nan 8.370 nan 0.000 0.462 197 L N 2.497 123.713 121.223 -0.011 0.000 2.455 197 L HA 0.121 4.461 4.340 -0.000 0.000 0.272 197 L C -1.485 175.377 176.870 -0.012 0.000 1.174 197 L CA -1.419 53.413 54.840 -0.014 0.000 0.869 197 L CB -0.037 42.009 42.059 -0.021 0.000 1.130 197 L HN -0.027 nan 8.230 nan 0.000 0.474 210 R N 1.021 121.519 120.500 -0.004 0.000 2.987 210 R HA 0.781 5.121 4.340 -0.000 0.000 0.248 210 R C -3.152 173.144 176.300 -0.007 0.000 1.264 210 R CA -1.848 54.250 56.100 -0.004 0.000 1.026 210 R CB -0.622 29.677 30.300 -0.002 0.000 1.286 210 R HN 0.217 nan 8.270 nan 0.000 0.483 211 P HA 0.004 nan 4.420 nan 0.000 0.260 211 P C -1.194 176.098 177.300 -0.013 0.000 1.172 211 P CA 0.365 63.458 63.100 -0.012 0.000 0.760 211 P CB 0.299 31.992 31.700 -0.012 0.000 0.773 212 R N 0.672 121.162 120.500 -0.016 0.000 2.733 212 R HA 0.518 4.857 4.340 -0.000 0.000 0.272 212 R C -0.997 175.290 176.300 -0.022 0.000 1.029 212 R CA -1.323 54.767 56.100 -0.017 0.000 0.888 212 R CB 1.121 31.413 30.300 -0.014 0.000 1.251 212 R HN 0.006 nan 8.270 nan 0.000 0.464 213 K N 1.028 121.415 120.400 -0.022 0.000 2.469 213 K HA 0.122 4.442 4.320 -0.000 0.000 0.274 213 K C -0.140 176.444 176.600 -0.027 0.000 0.983 213 K CA -0.049 56.221 56.287 -0.028 0.000 0.974 213 K CB 0.346 32.830 32.500 -0.027 0.000 0.913 213 K HN 0.304 nan 8.250 nan 0.000 0.493 214 L N 2.967 124.171 121.223 -0.032 0.000 2.436 214 L HA 0.284 4.624 4.340 -0.000 0.000 0.265 214 L C 0.574 177.426 176.870 -0.029 0.000 1.168 214 L CA -0.124 54.697 54.840 -0.031 0.000 0.815 214 L CB 0.556 42.592 42.059 -0.038 0.000 1.109 214 L HN 0.520 nan 8.230 nan 0.000 0.462 215 R N 1.765 122.250 120.500 -0.025 0.000 2.744 215 R HA 0.422 4.762 4.340 -0.000 0.000 0.279 215 R C -2.592 173.694 176.300 -0.023 0.000 0.977 215 R CA -2.080 54.007 56.100 -0.023 0.000 0.906 215 R CB 1.862 32.151 30.300 -0.019 0.000 1.197 215 R HN 0.289 nan 8.270 nan 0.000 0.463 216 P HA -0.069 nan 4.420 nan 0.000 0.263 216 P C 0.658 177.946 177.300 -0.019 0.000 1.175 216 P CA 1.158 64.244 63.100 -0.023 0.000 0.761 216 P CB 0.440 32.126 31.700 -0.023 0.000 0.794 217 G N 1.481 110.270 108.800 -0.018 0.000 2.195 217 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.246 217 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.246 217 G C -0.039 174.854 174.900 -0.011 0.000 0.984 217 G CA -0.266 44.826 45.100 -0.013 0.000 0.633 217 G HN 0.514 nan 8.290 nan 0.000 0.525 218 D N 1.212 121.604 120.400 -0.014 0.000 2.414 218 D HA 0.487 5.127 4.640 -0.000 0.000 0.242 218 D C 0.517 176.813 176.300 -0.007 0.000 1.129 218 D CA 0.502 54.496 54.000 -0.011 0.000 0.885 218 D CB 1.196 41.987 40.800 -0.014 0.000 1.198 218 D HN 0.163 nan 8.370 nan 0.000 0.437 219 S N 1.237 116.937 115.700 -0.000 0.000 2.513 219 S HA 0.435 4.905 4.470 -0.000 0.000 0.276 219 S C 0.104 174.710 174.600 0.011 0.000 1.254 219 S CA -0.665 57.539 58.200 0.007 0.000 1.053 219 S CB 0.536 63.744 63.200 0.012 0.000 0.958 219 S HN 0.199 nan 8.310 nan 0.000 0.491 220 L N 3.131 124.362 121.223 0.014 0.000 2.346 220 L HA 0.508 4.848 4.340 -0.000 0.000 0.276 220 L C -0.517 176.386 176.870 0.055 0.000 1.006 220 L CA -1.058 53.796 54.840 0.024 0.000 0.817 220 L CB 1.421 43.480 42.059 0.000 0.000 1.272 220 L HN 0.452 nan 8.230 nan 0.000 0.421 221 L N 4.939 126.217 121.223 0.092 0.000 2.477 221 L HA 0.365 4.705 4.340 -0.000 0.000 0.272 221 L C -0.193 176.810 176.870 0.222 0.000 1.157 221 L CA 0.293 55.226 54.840 0.155 0.000 0.889 221 L CB 0.873 43.043 42.059 0.185 0.000 1.158 221 L HN 0.426 nan 8.230 nan 0.000 0.473 222 V N 1.521 121.556 119.914 0.202 0.000 2.914 222 V HA 0.667 4.787 4.120 -0.000 0.000 0.314 222 V C -1.023 175.241 176.094 0.283 0.000 1.084 222 V CA -0.837 61.570 62.300 0.179 0.000 0.963 222 V CB 1.980 33.834 31.823 0.051 0.000 1.025 222 V HN 0.735 nan 8.190 nan 0.000 0.432 223 D N 2.096 122.692 120.400 0.328 0.000 2.453 223 D HA 0.364 5.004 4.640 -0.000 0.000 0.238 223 D C 1.095 177.457 176.300 0.104 0.000 1.088 223 D CA 0.387 54.554 54.000 0.278 0.000 0.854 223 D CB 2.010 43.100 40.800 0.483 0.000 1.076 223 D HN 0.925 nan 8.370 nan 0.000 0.533 224 T N 0.925 115.511 114.554 0.053 0.000 3.023 224 T HA -0.008 4.342 4.350 -0.000 0.000 0.266 224 T C 1.510 176.175 174.700 -0.058 0.000 1.093 224 T CA 0.681 62.776 62.100 -0.008 0.000 1.129 224 T CB 0.208 69.081 68.868 0.007 0.000 0.899 224 T HN 0.237 nan 8.240 nan 0.000 0.491 225 K N 1.362 121.726 120.400 -0.058 0.000 2.031 225 K HA 0.288 4.608 4.320 -0.000 0.000 0.205 225 K C 2.703 178.864 176.600 -0.730 0.000 1.049 225 K CA 1.053 57.240 56.287 -0.166 0.000 0.939 225 K CB -0.318 32.219 32.500 0.062 0.000 0.717 225 K HN 0.390 nan 8.250 nan 0.000 0.438 226 A N 0.612 123.010 122.820 -0.705 0.000 2.119 226 A HA 0.074 4.394 4.320 -0.000 0.000 0.217 226 A C 1.399 178.881 177.584 -0.171 0.000 1.153 226 A CA 1.087 52.670 52.037 -0.757 0.000 0.692 226 A CB -0.595 18.359 19.000 -0.077 0.000 0.799 226 A HN 0.441 nan 8.150 nan 0.000 0.458 227 G N -2.457 106.282 108.800 -0.103 0.000 2.225 227 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.264 227 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.264 227 G C -0.261 174.589 174.900 -0.082 0.000 1.060 227 G CA 0.465 45.526 45.100 -0.066 0.000 0.833 227 G HN 0.501 nan 8.290 nan 0.000 0.498 228 Y N -0.411 119.807 120.300 -0.137 0.000 2.462 228 Y HA 0.636 5.186 4.550 -0.000 0.000 0.346 228 Y C 0.383 175.935 175.900 -0.579 0.000 0.976 228 Y CA -0.128 57.762 58.100 -0.350 0.000 1.044 228 Y CB 2.271 40.389 38.460 -0.571 0.000 1.230 228 Y HN 0.552 nan 8.280 nan 0.000 0.455 229 A N 3.084 125.654 122.820 -0.418 0.000 2.305 229 A HA 0.610 4.930 4.320 -0.000 0.000 0.322 229 A C -0.847 176.495 177.584 -0.404 0.000 1.187 229 A CA -0.283 51.558 52.037 -0.326 0.000 0.825 229 A CB 0.112 19.020 19.000 -0.152 0.000 1.164 229 A HN 0.818 nan 8.150 nan 0.000 0.498 230 F N 0.220 120.232 119.950 0.104 0.000 2.711 230 F HA 0.354 4.881 4.527 -0.000 0.000 0.296 230 F C 0.841 176.601 175.800 -0.067 0.000 1.096 230 F CA 0.316 58.343 58.000 0.044 0.000 1.280 230 F CB 0.696 39.759 39.000 0.105 0.000 1.060 230 F HN 0.614 nan 8.300 nan 0.000 0.608 231 E N 0.413 120.692 120.200 0.132 0.000 2.363 231 E HA 0.265 4.615 4.350 -0.000 0.000 0.281 231 E C -1.197 175.425 176.600 0.036 0.000 0.953 231 E CA -0.802 55.631 56.400 0.056 0.000 0.778 231 E CB 1.903 31.650 29.700 0.078 0.000 1.220 231 E HN -0.025 nan 8.360 nan 0.000 0.431 232 R N 4.492 124.996 120.500 0.008 0.000 2.265 232 R HA 0.326 4.665 4.340 -0.000 0.000 0.314 232 R C -0.570 175.737 176.300 0.011 0.000 1.053 232 R CA -0.352 55.751 56.100 0.005 0.000 0.931 232 R CB 0.469 30.764 30.300 -0.007 0.000 1.024 232 R HN 0.343 nan 8.270 nan 0.000 0.457 233 I N 7.304 127.883 120.570 0.015 0.000 2.354 233 I HA 0.328 4.498 4.170 -0.000 0.000 0.286 233 I C -2.063 174.059 176.117 0.009 0.000 1.007 233 I CA -2.972 58.338 61.300 0.015 0.000 1.167 233 I CB 1.060 39.073 38.000 0.022 0.000 1.320 233 I HN 0.514 nan 8.210 nan 0.000 0.458 234 P HA 0.293 nan 4.420 nan 0.000 0.272 234 P C -0.572 176.731 177.300 0.004 0.000 1.230 234 P CA -0.387 62.715 63.100 0.003 0.000 0.788 234 P CB 0.954 32.655 31.700 0.002 0.000 0.949 235 K N 0.922 121.324 120.400 0.003 0.000 2.397 235 K HA 0.668 4.988 4.320 -0.000 0.000 0.253 235 K C -0.496 176.105 176.600 0.002 0.000 0.932 235 K CA -0.812 55.477 56.287 0.004 0.000 0.795 235 K CB 2.407 34.909 32.500 0.004 0.000 1.159 235 K HN 0.504 nan 8.250 nan 0.000 0.424 236 A N 2.435 125.256 122.820 0.002 0.000 2.346 236 A HA 0.163 4.483 4.320 -0.000 0.000 0.252 236 A C -0.075 177.510 177.584 0.001 0.000 1.089 236 A CA -0.311 51.727 52.037 0.001 0.000 0.797 236 A CB 0.249 19.250 19.000 0.001 0.000 1.047 236 A HN 0.611 nan 8.150 nan 0.000 0.494 237 E N 0.570 120.771 120.200 0.001 0.000 2.384 237 E HA 0.033 4.382 4.350 -0.000 0.000 0.266 237 E C 1.252 177.852 176.600 0.001 0.000 1.012 237 E CA -0.056 56.344 56.400 0.000 0.000 0.901 237 E CB 1.277 30.977 29.700 -0.000 0.000 0.967 237 E HN 0.446 nan 8.360 nan 0.000 0.435 238 V N 3.903 123.818 119.914 0.001 0.000 2.392 238 V HA -0.275 3.844 4.120 -0.000 0.000 0.249 238 V C 2.018 178.113 176.094 0.000 0.000 1.059 238 V CA 2.268 64.568 62.300 0.001 0.000 1.051 238 V CB -0.235 31.588 31.823 0.001 0.000 0.658 238 V HN 0.623 nan 8.190 nan 0.000 0.455 239 E N -0.421 119.779 120.200 0.000 0.000 2.077 239 E HA -0.257 4.093 4.350 -0.000 0.000 0.193 239 E C 1.778 178.378 176.600 0.000 0.000 0.989 239 E CA 1.734 58.133 56.400 0.000 0.000 0.800 239 E CB -0.814 28.886 29.700 -0.000 0.000 0.746 239 E HN 0.645 nan 8.360 nan 0.000 0.452 240 D N 1.241 121.641 120.400 0.000 0.000 2.144 240 D HA -0.044 4.596 4.640 -0.000 0.000 0.200 240 D C 2.361 178.661 176.300 0.000 0.000 0.978 240 D CA 0.659 54.659 54.000 0.000 0.000 0.833 240 D CB -0.199 40.601 40.800 0.000 0.000 0.961 240 D HN 0.212 nan 8.370 nan 0.000 0.470 241 L N 0.459 121.682 121.223 0.000 0.000 2.093 241 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 241 L C 2.550 179.420 176.870 0.000 0.000 1.085 241 L CA 0.551 55.391 54.840 0.000 0.000 0.755 241 L CB -0.355 41.705 42.059 0.000 0.000 0.904 241 L HN -0.080 nan 8.230 nan 0.000 0.435 242 V N -0.241 119.673 119.914 0.000 0.000 2.358 242 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 242 V C 2.397 178.491 176.094 -0.000 0.000 1.047 242 V CA 1.229 63.529 62.300 -0.000 0.000 1.035 242 V CB -0.331 31.492 31.823 0.000 0.000 0.658 242 V HN 0.267 nan 8.190 nan 0.000 0.452 243 L N 0.704 121.927 121.223 -0.000 0.000 2.013 243 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 243 L C 2.512 179.382 176.870 -0.000 0.000 1.073 243 L CA 2.556 57.396 54.840 -0.000 0.000 0.753 243 L CB -0.776 41.283 42.059 -0.000 0.000 0.890 243 L HN 0.531 nan 8.230 nan 0.000 0.432 244 E N -0.925 119.275 120.200 -0.000 0.000 2.153 244 E HA -0.285 4.065 4.350 -0.000 0.000 0.194 244 E C 2.102 178.702 176.600 -0.000 0.000 0.988 244 E CA 1.286 57.686 56.400 -0.000 0.000 0.811 244 E CB -0.189 29.511 29.700 -0.000 0.000 0.746 244 E HN 0.673 nan 8.360 nan 0.000 0.466 245 E N 0.174 120.373 120.200 -0.000 0.000 2.077 245 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 245 E C 2.031 178.631 176.600 -0.000 0.000 0.989 245 E CA 1.210 57.610 56.400 -0.000 0.000 0.800 245 E CB 0.020 29.720 29.700 -0.000 0.000 0.746 245 E HN 0.374 nan 8.360 nan 0.000 0.452 246 L N 0.337 121.560 121.223 -0.000 0.000 2.375 246 L HA 0.106 4.446 4.340 -0.000 0.000 0.215 246 L C 1.005 177.875 176.870 -0.000 0.000 1.108 246 L CA -0.233 54.607 54.840 -0.000 0.000 0.830 246 L CB 0.395 42.454 42.059 -0.000 0.000 0.959 246 L HN -0.038 nan 8.230 nan 0.000 0.457 247 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