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_J DATA FIRST_RESID 98 DATA SEQUENCE PSGYGVLLAT HDDDTVDVFT SGRKMRLTCS PNIDAASLKK GQTVRLNEAL DATA SEQUENCE TVVEAGTFEA VGEISTLREI LADGHRALVV GHADEERVVW LADPLIAEDL DATA SEQUENCE PDXXXXXXXX DTRPRKLRPG 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 0.000 177.268 177.300 -0.053 0.000 1.155 98 P CA 0.000 63.084 63.100 -0.026 0.000 0.800 98 P CB 0.000 31.693 31.700 -0.012 0.000 0.726 99 S N -0.402 115.248 115.700 -0.083 0.000 2.537 99 S HA 0.899 5.368 4.470 -0.000 0.000 0.301 99 S C 0.199 174.667 174.600 -0.220 0.000 1.092 99 S CA -0.272 57.829 58.200 -0.164 0.000 1.048 99 S CB 2.080 65.144 63.200 -0.225 0.000 1.053 99 S HN 0.712 nan 8.310 nan 0.000 0.501 100 G N 0.328 108.986 108.800 -0.238 0.000 2.753 100 G HA2 0.703 4.663 3.960 -0.000 0.000 0.285 100 G HA3 0.703 4.663 3.960 -0.000 0.000 0.285 100 G C -1.704 172.976 174.900 -0.367 0.000 1.344 100 G CA -0.891 44.108 45.100 -0.167 0.000 1.050 100 G HN 0.652 nan 8.290 nan 0.000 0.532 101 Y N -2.113 118.179 120.300 -0.013 0.000 2.638 101 Y HA 0.678 5.227 4.550 -0.000 0.000 0.339 101 Y C 0.611 176.511 175.900 0.000 0.000 1.084 101 Y CA -0.104 57.986 58.100 -0.016 0.000 1.068 101 Y CB 2.655 41.101 38.460 -0.023 0.000 1.294 101 Y HN 0.933 nan 8.280 nan 0.000 0.480 102 G N -0.264 108.644 108.800 0.180 0.000 2.608 102 G HA2 0.539 4.499 3.960 -0.000 0.000 0.291 102 G HA3 0.539 4.499 3.960 -0.000 0.000 0.291 102 G C -2.344 172.628 174.900 0.120 0.000 1.425 102 G CA -0.761 44.422 45.100 0.138 0.000 0.787 102 G HN 0.406 nan 8.290 nan 0.000 0.484 103 V N 0.697 120.704 119.914 0.155 0.000 2.398 103 V HA 0.435 4.554 4.120 -0.000 0.000 0.286 103 V C 0.006 176.120 176.094 0.035 0.000 1.026 103 V CA -0.657 61.702 62.300 0.098 0.000 0.868 103 V CB 1.360 33.292 31.823 0.182 0.000 0.982 103 V HN 0.707 nan 8.190 nan 0.000 0.443 104 L N 5.646 126.831 121.223 -0.062 0.000 2.433 104 L HA 0.274 4.614 4.340 -0.000 0.000 0.275 104 L C 0.675 177.446 176.870 -0.166 0.000 1.128 104 L CA 0.786 55.573 54.840 -0.089 0.000 0.875 104 L CB 0.291 42.286 42.059 -0.105 0.000 1.171 104 L HN 0.624 nan 8.230 nan 0.000 0.463 105 L N 5.110 126.287 121.223 -0.075 0.000 2.269 105 L HA 0.513 4.853 4.340 -0.000 0.000 0.200 105 L C 0.736 177.519 176.870 -0.145 0.000 1.069 105 L CA 0.509 55.326 54.840 -0.039 0.000 0.804 105 L CB -0.305 41.809 42.059 0.091 0.000 0.987 105 L HN 0.753 nan 8.230 nan 0.000 0.468 106 A N -0.533 122.185 122.820 -0.170 0.000 2.612 106 A HA 0.615 4.935 4.320 -0.000 0.000 0.293 106 A C -0.663 176.727 177.584 -0.324 0.000 1.075 106 A CA -0.374 51.501 52.037 -0.269 0.000 0.680 106 A CB 1.074 19.871 19.000 -0.337 0.000 1.279 106 A HN 0.071 nan 8.150 nan 0.000 0.411 107 T N -0.898 113.459 114.554 -0.327 0.000 2.925 107 T HA 0.785 5.135 4.350 -0.000 0.000 0.285 107 T C -0.278 174.154 174.700 -0.447 0.000 1.021 107 T CA -0.369 61.550 62.100 -0.303 0.000 1.042 107 T CB 0.984 69.770 68.868 -0.137 0.000 1.037 107 T HN 0.688 nan 8.240 nan 0.000 0.481 108 H N -0.283 118.772 119.070 -0.025 0.000 2.737 108 H HA 0.435 4.991 4.556 -0.000 0.000 0.358 108 H C 0.250 175.568 175.328 -0.017 0.000 1.187 108 H CA -0.881 55.155 56.048 -0.021 0.000 1.221 108 H CB 1.158 30.911 29.762 -0.015 0.000 1.799 108 H HN 0.787 nan 8.280 nan 0.000 0.568 109 D N -1.039 119.433 120.400 0.119 0.000 2.340 109 D HA -0.094 4.546 4.640 -0.000 0.000 0.220 109 D C 0.465 176.793 176.300 0.047 0.000 1.039 109 D CA 0.119 54.153 54.000 0.056 0.000 0.866 109 D CB -0.007 40.813 40.800 0.034 0.000 0.913 109 D HN 0.591 nan 8.370 nan 0.000 0.523 110 D N 0.045 120.483 120.400 0.062 0.000 2.342 110 D HA -0.041 4.598 4.640 -0.000 0.000 0.221 110 D C -0.176 176.147 176.300 0.038 0.000 1.101 110 D CA -0.269 53.752 54.000 0.035 0.000 0.837 110 D CB -0.381 40.428 40.800 0.014 0.000 0.938 110 D HN -0.091 nan 8.370 nan 0.000 0.508 111 D N 0.359 120.789 120.400 0.051 0.000 2.837 111 D HA -0.155 4.485 4.640 -0.000 0.000 0.230 111 D C -0.078 176.251 176.300 0.049 0.000 1.152 111 D CA 1.394 55.417 54.000 0.038 0.000 0.736 111 D CB -2.128 38.682 40.800 0.018 0.000 1.084 111 D HN 0.578 nan 8.370 nan 0.000 0.429 112 T N -2.997 111.613 114.554 0.094 0.000 2.936 112 T HA 0.708 5.058 4.350 -0.000 0.000 0.282 112 T C 0.503 175.313 174.700 0.183 0.000 1.003 112 T CA -0.583 61.584 62.100 0.110 0.000 1.005 112 T CB 2.726 71.646 68.868 0.087 0.000 1.097 112 T HN 0.196 nan 8.240 nan 0.000 0.532 113 V N -1.658 118.337 119.914 0.134 0.000 2.876 113 V HA 0.638 4.757 4.120 -0.000 0.000 0.312 113 V C -1.259 174.903 176.094 0.112 0.000 1.085 113 V CA -1.187 61.153 62.300 0.066 0.000 0.945 113 V CB 1.946 33.767 31.823 -0.004 0.000 1.017 113 V HN 0.854 nan 8.190 nan 0.000 0.428 114 D N 2.044 122.483 120.400 0.065 0.000 2.264 114 D HA 0.665 5.305 4.640 -0.000 0.000 0.250 114 D C -0.514 175.824 176.300 0.063 0.000 1.113 114 D CA 0.144 54.209 54.000 0.108 0.000 0.871 114 D CB 1.934 42.802 40.800 0.113 0.000 1.167 114 D HN 0.546 nan 8.370 nan 0.000 0.447 115 V N 2.715 122.683 119.914 0.090 0.000 2.760 115 V HA 0.285 4.404 4.120 -0.000 0.000 0.309 115 V C -0.774 175.414 176.094 0.157 0.000 1.077 115 V CA -0.992 61.367 62.300 0.098 0.000 0.910 115 V CB 2.158 34.010 31.823 0.048 0.000 1.008 115 V HN 0.367 nan 8.190 nan 0.000 0.424 116 F N 3.354 123.346 119.950 0.070 0.000 2.390 116 F HA 0.680 5.207 4.527 -0.000 0.000 0.361 116 F C 0.319 176.165 175.800 0.077 0.000 1.124 116 F CA 0.512 58.567 58.000 0.092 0.000 1.149 116 F CB 1.083 40.166 39.000 0.138 0.000 1.160 116 F HN 0.566 nan 8.300 nan 0.000 0.501 117 T N 2.658 117.071 114.554 -0.234 0.000 2.868 117 T HA 0.342 4.692 4.350 -0.000 0.000 0.306 117 T C -0.292 174.265 174.700 -0.238 0.000 1.224 117 T CA -0.297 61.731 62.100 -0.121 0.000 1.012 117 T CB 1.293 70.138 68.868 -0.037 0.000 1.221 117 T HN 0.541 nan 8.240 nan 0.000 0.499 118 S N 1.310 116.945 115.700 -0.109 0.000 3.549 118 S HA -0.174 4.296 4.470 -0.000 0.000 0.366 118 S C 1.301 175.804 174.600 -0.162 0.000 1.012 118 S CA 1.593 59.736 58.200 -0.095 0.000 1.141 118 S CB -1.899 61.253 63.200 -0.080 0.000 0.910 118 S HN 2.159 nan 8.310 nan 0.000 0.471 119 G N 0.518 109.193 108.800 -0.207 0.000 2.175 119 G HA2 -0.374 3.585 3.960 -0.000 0.000 0.265 119 G HA3 -0.374 3.585 3.960 -0.000 0.000 0.265 119 G C -0.060 174.515 174.900 -0.541 0.000 0.979 119 G CA 0.839 45.823 45.100 -0.193 0.000 0.663 119 G HN 1.248 nan 8.290 nan 0.000 0.533 120 R N -1.366 118.565 120.500 -0.948 0.000 2.739 120 R HA 0.688 5.028 4.340 -0.000 0.000 0.271 120 R C -0.592 175.315 176.300 -0.655 0.000 1.010 120 R CA -1.046 54.631 56.100 -0.705 0.000 0.897 120 R CB 1.156 31.318 30.300 -0.230 0.000 1.236 120 R HN 0.119 nan 8.270 nan 0.000 0.466 121 K N 2.397 122.705 120.400 -0.153 0.000 2.322 121 K HA 0.275 4.595 4.320 -0.000 0.000 0.283 121 K C -0.832 175.776 176.600 0.013 0.000 1.042 121 K CA 0.077 56.409 56.287 0.075 0.000 0.958 121 K CB 0.688 33.336 32.500 0.247 0.000 0.984 121 K HN 0.555 nan 8.250 nan 0.000 0.473 122 M N 3.407 123.022 119.600 0.024 0.000 2.501 122 M HA 0.321 4.801 4.480 -0.000 0.000 0.293 122 M C -0.707 175.623 176.300 0.049 0.000 1.192 122 M CA -0.901 54.408 55.300 0.015 0.000 0.886 122 M CB 2.520 35.106 32.600 -0.023 0.000 1.710 122 M HN 0.490 nan 8.290 nan 0.000 0.457 123 R N 2.412 122.937 120.500 0.041 0.000 2.229 123 R HA 0.736 5.076 4.340 -0.000 0.000 0.328 123 R C -1.728 174.591 176.300 0.031 0.000 1.009 123 R CA -0.176 55.958 56.100 0.057 0.000 0.864 123 R CB 0.723 31.032 30.300 0.016 0.000 1.085 123 R HN 0.679 nan 8.270 nan 0.000 0.453 124 L N 2.879 124.127 121.223 0.043 0.000 2.341 124 L HA 0.507 4.847 4.340 -0.000 0.000 0.267 124 L C 0.208 177.090 176.870 0.020 0.000 1.009 124 L CA -1.146 53.704 54.840 0.018 0.000 0.819 124 L CB 2.351 44.414 42.059 0.007 0.000 1.323 124 L HN 0.714 nan 8.230 nan 0.000 0.425 125 T N -2.094 112.463 114.554 0.005 0.000 2.913 125 T HA 0.444 4.794 4.350 -0.000 0.000 0.287 125 T C -0.080 174.618 174.700 -0.004 0.000 1.008 125 T CA -0.648 61.454 62.100 0.004 0.000 1.067 125 T CB 1.150 70.016 68.868 -0.003 0.000 0.996 125 T HN 0.505 nan 8.240 nan 0.000 0.513 126 C N 2.777 122.076 119.300 -0.003 0.000 2.364 126 C HA 0.713 5.172 4.460 -0.000 0.000 0.356 126 C C 1.289 176.271 174.990 -0.014 0.000 1.201 126 C CA -0.825 58.187 59.018 -0.011 0.000 2.227 126 C CB 0.803 28.537 27.740 -0.010 0.000 2.387 126 C HN 1.122 nan 8.230 nan 0.000 0.546 127 S N 2.728 118.417 115.700 -0.019 0.000 2.579 127 S HA 0.159 4.629 4.470 -0.000 0.000 0.275 127 S C -1.526 173.066 174.600 -0.014 0.000 1.345 127 S CA -0.536 57.653 58.200 -0.018 0.000 1.031 127 S CB 0.224 63.411 63.200 -0.022 0.000 0.892 127 S HN 0.706 nan 8.310 nan 0.000 0.529 128 P HA -0.059 nan 4.420 nan 0.000 0.225 128 P C 0.428 177.722 177.300 -0.010 0.000 1.148 128 P CA 0.803 63.898 63.100 -0.009 0.000 0.779 128 P CB -0.128 31.567 31.700 -0.008 0.000 0.780 129 N N -0.238 118.455 118.700 -0.012 0.000 2.521 129 N HA 0.051 4.791 4.740 -0.000 0.000 0.188 129 N C 0.724 176.226 175.510 -0.013 0.000 1.146 129 N CA 0.380 53.423 53.050 -0.012 0.000 0.893 129 N CB -0.087 38.392 38.487 -0.013 0.000 0.975 129 N HN 0.303 nan 8.380 nan 0.000 0.451 130 I N 0.800 121.361 120.570 -0.014 0.000 2.331 130 I HA 0.053 4.223 4.170 -0.000 0.000 0.292 130 I C 0.116 176.226 176.117 -0.012 0.000 0.998 130 I CA -0.719 60.572 61.300 -0.016 0.000 1.267 130 I CB 1.164 39.151 38.000 -0.020 0.000 1.386 130 I HN -0.246 nan 8.210 nan 0.000 0.476 131 D N 6.012 126.405 120.400 -0.011 0.000 2.455 131 D HA 0.207 4.847 4.640 -0.000 0.000 0.234 131 D C 0.889 177.182 176.300 -0.011 0.000 1.224 131 D CA 0.034 54.029 54.000 -0.009 0.000 0.999 131 D CB 1.151 41.947 40.800 -0.006 0.000 1.072 131 D HN 0.659 nan 8.370 nan 0.000 0.514 132 A N 3.109 125.922 122.820 -0.011 0.000 2.067 132 A HA 0.089 4.409 4.320 -0.000 0.000 0.217 132 A C 1.944 179.517 177.584 -0.018 0.000 1.156 132 A CA 1.093 53.120 52.037 -0.016 0.000 0.683 132 A CB 0.054 19.047 19.000 -0.010 0.000 0.808 132 A HN 0.523 nan 8.150 nan 0.000 0.455 133 A N -0.936 121.877 122.820 -0.012 0.000 2.208 133 A HA 0.176 4.496 4.320 -0.000 0.000 0.209 133 A C 2.039 179.620 177.584 -0.006 0.000 1.161 133 A CA 1.257 53.287 52.037 -0.011 0.000 0.782 133 A CB -0.424 18.572 19.000 -0.006 0.000 0.816 133 A HN 0.463 nan 8.150 nan 0.000 0.477 134 S N -0.614 115.082 115.700 -0.006 0.000 2.548 134 S HA 0.263 4.733 4.470 -0.000 0.000 0.215 134 S C 0.595 175.194 174.600 -0.002 0.000 0.976 134 S CA -0.386 57.815 58.200 0.000 0.000 0.908 134 S CB -0.548 62.652 63.200 -0.000 0.000 0.781 134 S HN 0.442 nan 8.310 nan 0.000 0.519 135 L N 2.030 123.244 121.223 -0.015 0.000 2.452 135 L HA 0.349 4.689 4.340 -0.000 0.000 0.267 135 L C -0.067 176.800 176.870 -0.004 0.000 1.188 135 L CA -0.180 54.645 54.840 -0.026 0.000 0.821 135 L CB 0.593 42.625 42.059 -0.045 0.000 1.102 135 L HN 0.070 nan 8.230 nan 0.000 0.470 136 K N 1.898 122.303 120.400 0.009 0.000 2.207 136 K HA 0.365 4.685 4.320 -0.000 0.000 0.255 136 K C -0.822 175.823 176.600 0.075 0.000 0.941 136 K CA -0.886 55.452 56.287 0.085 0.000 0.825 136 K CB 1.573 34.205 32.500 0.220 0.000 1.119 136 K HN 0.292 nan 8.250 nan 0.000 0.430 137 K N 0.936 121.391 120.400 0.091 0.000 2.472 137 K HA 0.004 4.323 4.320 -0.000 0.000 0.280 137 K C 0.809 177.454 176.600 0.075 0.000 1.028 137 K CA 1.154 57.477 56.287 0.059 0.000 1.045 137 K CB 0.326 32.907 32.500 0.134 0.000 0.902 137 K HN 0.939 nan 8.250 nan 0.000 0.478 138 G N 2.147 110.758 108.800 -0.316 0.000 2.194 138 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 0.147 175.092 174.900 0.074 0.000 0.987 138 G CA -0.023 44.844 45.100 -0.388 0.000 0.635 138 G HN 0.622 nan 8.290 nan 0.000 0.520 139 Q N 1.304 121.024 119.800 -0.132 0.000 2.330 139 Q HA 0.429 4.769 4.340 -0.000 0.000 0.279 139 Q C 0.280 176.100 176.000 -0.300 0.000 1.024 139 Q CA 0.544 56.032 55.803 -0.523 0.000 0.900 139 Q CB 0.289 28.771 28.738 -0.426 0.000 1.221 139 Q HN 0.270 nan 8.270 nan 0.000 0.396 140 T N 3.251 117.602 114.554 -0.338 0.000 2.901 140 T HA 0.333 4.683 4.350 -0.000 0.000 0.301 140 T C -0.454 174.202 174.700 -0.073 0.000 1.012 140 T CA -0.435 61.577 62.100 -0.147 0.000 1.135 140 T CB 0.464 69.246 68.868 -0.143 0.000 0.936 140 T HN 0.472 nan 8.240 nan 0.000 0.539 141 V N 1.722 121.647 119.914 0.017 0.000 2.823 141 V HA 0.729 4.848 4.120 -0.000 0.000 0.312 141 V C -0.367 175.749 176.094 0.038 0.000 1.072 141 V CA -1.495 60.812 62.300 0.012 0.000 0.937 141 V CB 1.940 33.747 31.823 -0.028 0.000 1.013 141 V HN 0.803 nan 8.190 nan 0.000 0.430 142 R N 2.594 123.050 120.500 -0.072 0.000 2.407 142 R HA 0.815 5.154 4.340 -0.000 0.000 0.303 142 R C -1.412 174.746 176.300 -0.237 0.000 0.981 142 R CA -0.663 55.236 56.100 -0.335 0.000 0.905 142 R CB 1.338 31.407 30.300 -0.384 0.000 1.099 142 R HN 0.895 nan 8.270 nan 0.000 0.459 143 L N 4.002 125.061 121.223 -0.273 0.000 2.386 143 L HA 0.431 4.771 4.340 -0.000 0.000 0.271 143 L C -0.262 176.514 176.870 -0.157 0.000 0.993 143 L CA -1.348 53.396 54.840 -0.159 0.000 0.819 143 L CB 1.814 43.805 42.059 -0.114 0.000 1.294 143 L HN 0.783 nan 8.230 nan 0.000 0.414 144 N N 0.426 119.062 118.700 -0.107 0.000 2.418 144 N HA 0.042 4.781 4.740 -0.000 0.000 0.283 144 N C 0.509 175.976 175.510 -0.071 0.000 1.267 144 N CA -0.492 52.505 53.050 -0.090 0.000 0.975 144 N CB 0.468 38.914 38.487 -0.068 0.000 1.167 144 N HN 0.669 nan 8.380 nan 0.000 0.581 145 E N -1.172 118.995 120.200 -0.056 0.000 2.204 145 E HA -0.087 4.263 4.350 -0.000 0.000 0.194 145 E C 1.370 177.948 176.600 -0.038 0.000 0.989 145 E CA 0.953 57.327 56.400 -0.044 0.000 0.824 145 E CB -0.284 29.396 29.700 -0.035 0.000 0.756 145 E HN 0.680 nan 8.360 nan 0.000 0.477 146 A N 0.345 123.143 122.820 -0.037 0.000 2.209 146 A HA 0.024 4.344 4.320 -0.000 0.000 0.212 146 A C 1.208 178.772 177.584 -0.033 0.000 1.158 146 A CA 0.584 52.602 52.037 -0.031 0.000 0.742 146 A CB -0.292 18.691 19.000 -0.028 0.000 0.790 146 A HN 0.443 nan 8.150 nan 0.000 0.472 147 L N -1.349 119.850 121.223 -0.041 0.000 4.406 147 L HA -0.161 4.179 4.340 -0.000 0.000 0.406 147 L C -0.117 176.730 176.870 -0.037 0.000 1.133 147 L CA 0.206 55.021 54.840 -0.042 0.000 0.974 147 L CB -2.812 39.226 42.059 -0.035 0.000 2.152 147 L HN 0.272 nan 8.230 nan 0.000 0.736 148 T N 0.435 114.965 114.554 -0.040 0.000 2.897 148 T HA 0.404 4.754 4.350 -0.000 0.000 0.294 148 T C 0.650 175.322 174.700 -0.046 0.000 1.004 148 T CA -0.383 61.696 62.100 -0.036 0.000 1.106 148 T CB 2.036 70.884 68.868 -0.034 0.000 0.949 148 T HN 0.029 nan 8.240 nan 0.000 0.520 149 V N 4.853 124.744 119.914 -0.039 0.000 2.421 149 V HA 0.063 4.182 4.120 -0.000 0.000 0.271 149 V C 1.360 177.424 176.094 -0.049 0.000 1.031 149 V CA 0.146 62.418 62.300 -0.047 0.000 1.032 149 V CB 0.491 32.294 31.823 -0.034 0.000 1.009 149 V HN 0.882 nan 8.190 nan 0.000 0.477 150 V N 1.479 121.353 119.914 -0.066 0.000 3.661 150 V HA 0.482 4.602 4.120 -0.000 0.000 0.271 150 V C 0.409 176.471 176.094 -0.054 0.000 1.315 150 V CA 0.426 62.690 62.300 -0.059 0.000 1.072 150 V CB 0.042 31.823 31.823 -0.069 0.000 0.830 150 V HN 0.834 nan 8.190 nan 0.000 0.443 151 E N -0.246 119.920 120.200 -0.057 0.000 2.388 151 E HA 0.685 5.035 4.350 -0.000 0.000 0.282 151 E C -1.378 175.201 176.600 -0.036 0.000 1.026 151 E CA -0.203 56.173 56.400 -0.040 0.000 0.820 151 E CB 2.168 31.849 29.700 -0.032 0.000 1.226 151 E HN 0.442 nan 8.360 nan 0.000 0.432 152 A N 1.795 124.593 122.820 -0.035 0.000 2.337 152 A HA 0.865 5.185 4.320 -0.000 0.000 0.329 152 A C -0.015 177.534 177.584 -0.059 0.000 1.146 152 A CA 0.279 52.283 52.037 -0.055 0.000 0.800 152 A CB 1.550 20.512 19.000 -0.064 0.000 1.220 152 A HN 0.600 nan 8.150 nan 0.000 0.472 153 G N -0.336 108.404 108.800 -0.100 0.000 3.211 153 G HA2 0.586 4.546 3.960 -0.000 0.000 0.167 153 G HA3 0.586 4.546 3.960 -0.000 0.000 0.167 153 G C 0.560 175.342 174.900 -0.197 0.000 1.212 153 G CA 0.528 45.565 45.100 -0.104 0.000 0.928 153 G HN 1.066 nan 8.290 nan 0.000 0.607 154 T N -2.200 112.239 114.554 -0.192 0.000 3.130 154 T HA 0.640 4.990 4.350 -0.000 0.000 0.206 154 T C -0.309 174.070 174.700 -0.534 0.000 0.785 154 T CA -0.091 61.881 62.100 -0.213 0.000 1.861 154 T CB 0.167 69.047 68.868 0.021 0.000 2.815 154 T HN 0.205 nan 8.240 nan 0.000 0.379 155 F N 0.531 120.433 119.950 -0.079 0.000 2.613 155 F HA 0.469 4.996 4.527 -0.000 0.000 0.310 155 F C 0.061 175.670 175.800 -0.318 0.000 1.085 155 F CA -1.244 56.670 58.000 -0.143 0.000 0.945 155 F CB 1.708 40.709 39.000 0.001 0.000 1.298 155 F HN 0.455 nan 8.300 nan 0.000 0.455 156 E N 0.577 120.465 120.200 -0.521 0.000 2.481 156 E HA 0.226 4.576 4.350 -0.000 0.000 0.263 156 E C 0.028 176.433 176.600 -0.325 0.000 0.992 156 E CA 0.488 56.540 56.400 -0.580 0.000 0.938 156 E CB 0.773 29.843 29.700 -1.049 0.000 0.933 156 E HN 0.724 nan 8.360 nan 0.000 0.453 157 A N 2.913 125.625 122.820 -0.180 0.000 2.498 157 A HA 0.163 4.483 4.320 -0.000 0.000 0.238 157 A C 0.141 177.699 177.584 -0.044 0.000 1.225 157 A CA -0.048 51.945 52.037 -0.073 0.000 0.978 157 A CB 0.608 19.581 19.000 -0.045 0.000 1.142 157 A HN 0.344 nan 8.150 nan 0.000 0.552 158 V N -3.515 116.363 119.914 -0.060 0.000 2.960 158 V HA 1.004 5.124 4.120 -0.000 0.000 0.315 158 V C 0.113 176.203 176.094 -0.007 0.000 1.087 158 V CA -0.039 62.245 62.300 -0.026 0.000 0.982 158 V CB 0.971 32.776 31.823 -0.030 0.000 1.039 158 V HN 1.587 nan 8.190 nan 0.000 0.437 159 G N 1.545 110.356 108.800 0.019 0.000 2.340 159 G HA2 0.175 4.135 3.960 -0.000 0.000 0.282 159 G HA3 0.175 4.135 3.960 -0.000 0.000 0.282 159 G C -0.904 174.030 174.900 0.056 0.000 1.312 159 G CA -0.239 44.888 45.100 0.045 0.000 0.942 159 G HN 1.352 nan 8.290 nan 0.000 0.495 160 E N -0.375 119.869 120.200 0.073 0.000 2.383 160 E HA 0.406 4.756 4.350 -0.000 0.000 0.264 160 E C -0.253 176.392 176.600 0.075 0.000 1.050 160 E CA -0.514 55.927 56.400 0.068 0.000 0.896 160 E CB 0.418 30.165 29.700 0.078 0.000 0.982 160 E HN 0.313 nan 8.360 nan 0.000 0.424 161 I N 2.971 123.577 120.570 0.060 0.000 2.412 161 I HA 0.259 4.428 4.170 -0.000 0.000 0.296 161 I C -0.145 176.006 176.117 0.055 0.000 0.987 161 I CA -0.452 60.882 61.300 0.056 0.000 1.180 161 I CB 1.280 39.305 38.000 0.041 0.000 1.340 161 I HN 0.472 nan 8.210 nan 0.000 0.455 162 S N 3.136 118.860 115.700 0.041 0.000 2.667 162 S HA 0.608 5.078 4.470 -0.000 0.000 0.292 162 S C -0.313 174.293 174.600 0.010 0.000 1.126 162 S CA -0.612 57.604 58.200 0.026 0.000 0.881 162 S CB 2.155 65.362 63.200 0.010 0.000 1.132 162 S HN 0.571 nan 8.310 nan 0.000 0.492 163 T N 2.323 116.878 114.554 0.001 0.000 2.767 163 T HA 0.378 4.728 4.350 -0.000 0.000 0.284 163 T C -0.330 174.358 174.700 -0.020 0.000 0.973 163 T CA -0.410 61.686 62.100 -0.006 0.000 0.996 163 T CB 0.598 69.463 68.868 -0.005 0.000 0.927 163 T HN 0.399 nan 8.240 nan 0.000 0.456 164 L N 4.330 125.540 121.223 -0.022 0.000 2.534 164 L HA 0.255 4.595 4.340 -0.000 0.000 0.271 164 L C 1.463 178.313 176.870 -0.033 0.000 1.178 164 L CA 0.426 55.247 54.840 -0.033 0.000 0.907 164 L CB 0.115 42.154 42.059 -0.033 0.000 1.164 164 L HN 0.630 nan 8.230 nan 0.000 0.482 165 R N 3.448 123.924 120.500 -0.040 0.000 2.055 165 R HA 0.149 4.489 4.340 -0.000 0.000 0.221 165 R C -0.417 175.860 176.300 -0.039 0.000 1.154 165 R CA 1.043 57.120 56.100 -0.038 0.000 0.975 165 R CB 0.343 30.618 30.300 -0.042 0.000 0.869 165 R HN 0.871 nan 8.270 nan 0.000 0.437 166 E N -0.284 119.887 120.200 -0.047 0.000 2.380 166 E HA 0.206 4.555 4.350 -0.000 0.000 0.281 166 E C -1.269 175.297 176.600 -0.056 0.000 0.999 166 E CA -0.698 55.674 56.400 -0.046 0.000 0.800 166 E CB 0.998 30.673 29.700 -0.041 0.000 1.228 166 E HN 0.051 nan 8.360 nan 0.000 0.436 167 I N 2.975 123.513 120.570 -0.052 0.000 2.441 167 I HA 0.172 4.342 4.170 -0.000 0.000 0.287 167 I C 0.558 176.644 176.117 -0.052 0.000 1.049 167 I CA -0.692 60.573 61.300 -0.058 0.000 1.381 167 I CB 0.582 38.548 38.000 -0.056 0.000 1.409 167 I HN 0.418 nan 8.210 nan 0.000 0.523 168 L N 4.841 126.029 121.223 -0.058 0.000 2.472 168 L HA 0.127 4.466 4.340 -0.000 0.000 0.260 168 L C 1.751 178.607 176.870 -0.022 0.000 1.209 168 L CA -0.080 54.730 54.840 -0.049 0.000 0.817 168 L CB 0.519 42.536 42.059 -0.071 0.000 1.106 168 L HN 0.770 nan 8.230 nan 0.000 0.479 169 A N 1.256 124.068 122.820 -0.014 0.000 1.948 169 A HA -0.252 4.068 4.320 -0.000 0.000 0.220 169 A C 1.617 179.218 177.584 0.030 0.000 1.177 169 A CA 2.051 54.090 52.037 0.003 0.000 0.636 169 A CB -0.798 18.203 19.000 0.001 0.000 0.815 169 A HN 0.967 nan 8.150 nan 0.000 0.449 170 D N -2.079 118.351 120.400 0.050 0.000 2.378 170 D HA 0.213 4.853 4.640 -0.000 0.000 0.222 170 D C 1.319 177.729 176.300 0.183 0.000 0.980 170 D CA 1.195 55.268 54.000 0.120 0.000 0.907 170 D CB -0.768 40.117 40.800 0.142 0.000 0.899 170 D HN 0.880 nan 8.370 nan 0.000 0.527 171 G N -0.150 108.691 108.800 0.068 0.000 2.220 171 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.269 171 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.269 171 G C 0.884 175.681 174.900 -0.171 0.000 0.977 171 G CA 0.779 45.855 45.100 -0.040 0.000 0.634 171 G HN 0.563 nan 8.290 nan 0.000 0.539 172 H N -0.528 118.581 119.070 0.065 0.000 2.874 172 H HA 0.404 4.960 4.556 -0.000 0.000 0.264 172 H C 1.582 176.984 175.328 0.124 0.000 1.007 172 H CA 0.433 56.561 56.048 0.134 0.000 1.207 172 H CB 0.517 30.419 29.762 0.234 0.000 1.487 172 H HN 0.446 nan 8.280 nan 0.000 0.505 173 R N 0.154 120.689 120.500 0.059 0.000 2.873 173 R HA 0.816 5.156 4.340 -0.000 0.000 0.264 173 R C -1.062 175.157 176.300 -0.134 0.000 1.026 173 R CA -0.948 55.066 56.100 -0.144 0.000 1.002 173 R CB 2.214 32.295 30.300 -0.364 0.000 1.174 173 R HN 0.090 nan 8.270 nan 0.000 0.488 174 A N 1.518 124.234 122.820 -0.174 0.000 2.515 174 A HA 0.471 4.790 4.320 -0.000 0.000 0.298 174 A C -1.449 176.048 177.584 -0.145 0.000 1.059 174 A CA -0.705 51.253 52.037 -0.131 0.000 0.698 174 A CB 1.484 20.420 19.000 -0.108 0.000 1.289 174 A HN 0.644 nan 8.150 nan 0.000 0.404 175 L N 3.213 124.369 121.223 -0.112 0.000 2.265 175 L HA 0.638 4.978 4.340 -0.000 0.000 0.288 175 L C -0.384 176.435 176.870 -0.085 0.000 1.058 175 L CA -0.611 54.167 54.840 -0.103 0.000 0.809 175 L CB 0.986 42.994 42.059 -0.084 0.000 1.179 175 L HN 0.727 nan 8.230 nan 0.000 0.429 176 V N 3.136 122.999 119.914 -0.086 0.000 2.919 176 V HA 0.688 4.807 4.120 -0.000 0.000 0.316 176 V C -0.624 175.436 176.094 -0.056 0.000 1.077 176 V CA -0.646 61.615 62.300 -0.065 0.000 0.977 176 V CB 2.013 33.799 31.823 -0.062 0.000 1.039 176 V HN 0.399 nan 8.190 nan 0.000 0.441 177 V N 2.724 122.613 119.914 -0.042 0.000 2.483 177 V HA 0.771 4.891 4.120 -0.000 0.000 0.297 177 V C 0.907 176.983 176.094 -0.030 0.000 1.027 177 V CA 0.413 62.688 62.300 -0.041 0.000 0.855 177 V CB 1.027 32.827 31.823 -0.037 0.000 0.995 177 V HN 1.330 nan 8.190 nan 0.000 0.424 178 G N 1.880 110.654 108.800 -0.044 0.000 2.535 178 G HA2 0.274 4.233 3.960 -0.000 0.000 0.282 178 G HA3 0.274 4.233 3.960 -0.000 0.000 0.282 178 G C 0.772 175.647 174.900 -0.042 0.000 1.350 178 G CA 0.374 45.458 45.100 -0.027 0.000 1.039 178 G HN 1.068 nan 8.290 nan 0.000 0.509 179 H N -2.611 116.457 119.070 -0.004 0.000 2.457 179 H HA 0.268 4.824 4.556 -0.000 0.000 0.294 179 H C 1.450 176.776 175.328 -0.003 0.000 1.064 179 H CA 1.373 57.420 56.048 -0.002 0.000 1.330 179 H CB 0.104 29.868 29.762 0.002 0.000 1.395 179 H HN 0.416 nan 8.280 nan 0.000 0.541 180 A N 0.613 123.105 122.820 -0.546 0.000 2.793 180 A HA 0.253 4.573 4.320 -0.000 0.000 0.301 180 A C -0.215 177.252 177.584 -0.195 0.000 1.172 180 A CA -0.015 51.832 52.037 -0.317 0.000 0.973 180 A CB -0.340 18.414 19.000 -0.409 0.000 1.164 180 A HN 0.425 nan 8.150 nan 0.000 0.542 181 D N 0.617 120.935 120.400 -0.137 0.000 2.955 181 D HA -0.182 4.458 4.640 -0.000 0.000 0.226 181 D C 0.380 176.622 176.300 -0.096 0.000 1.178 181 D CA 1.537 55.482 54.000 -0.091 0.000 0.808 181 D CB -0.850 39.914 40.800 -0.060 0.000 1.099 181 D HN 0.855 nan 8.370 nan 0.000 0.421 182 E N 0.934 121.055 120.200 -0.131 0.000 2.376 182 E HA 0.110 4.459 4.350 -0.000 0.000 0.266 182 E C -0.029 176.523 176.600 -0.080 0.000 1.009 182 E CA 0.380 56.718 56.400 -0.103 0.000 0.902 182 E CB 0.892 30.523 29.700 -0.116 0.000 0.972 182 E HN 0.305 nan 8.360 nan 0.000 0.439 183 E N 3.035 123.194 120.200 -0.068 0.000 2.204 183 E HA 0.467 4.816 4.350 -0.000 0.000 0.276 183 E C -0.296 176.261 176.600 -0.071 0.000 0.974 183 E CA -0.714 55.647 56.400 -0.066 0.000 0.815 183 E CB 1.628 31.291 29.700 -0.061 0.000 1.119 183 E HN 0.412 nan 8.360 nan 0.000 0.393 184 R N 0.793 121.244 120.500 -0.082 0.000 2.707 184 R HA 0.450 4.790 4.340 -0.000 0.000 0.272 184 R C -1.230 174.991 176.300 -0.131 0.000 1.011 184 R CA -0.875 55.165 56.100 -0.100 0.000 0.893 184 R CB 1.824 32.069 30.300 -0.093 0.000 1.233 184 R HN 0.223 nan 8.270 nan 0.000 0.464 185 V N 2.575 122.388 119.914 -0.169 0.000 2.439 185 V HA 0.462 4.582 4.120 -0.000 0.000 0.282 185 V C 0.171 176.076 176.094 -0.315 0.000 1.039 185 V CA -0.590 61.567 62.300 -0.239 0.000 0.913 185 V CB 1.394 33.057 31.823 -0.267 0.000 0.983 185 V HN 0.598 nan 8.190 nan 0.000 0.460 186 V N 0.844 120.548 119.914 -0.349 0.000 3.074 186 V HA 0.687 4.806 4.120 -0.000 0.000 0.314 186 V C -0.970 174.802 176.094 -0.537 0.000 1.117 186 V CA -1.340 60.706 62.300 -0.423 0.000 1.014 186 V CB 1.726 33.380 31.823 -0.281 0.000 1.057 186 V HN 0.802 nan 8.190 nan 0.000 0.438 187 W N 1.033 121.989 121.300 -0.574 0.000 2.237 187 W HA 0.706 5.365 4.660 -0.000 0.000 0.335 187 W C -0.216 175.943 176.519 -0.600 0.000 1.230 187 W CA -0.602 56.328 57.345 -0.692 0.000 1.253 187 W CB 0.908 29.526 29.460 -1.404 0.000 1.129 187 W HN 0.485 nan 8.180 nan 0.000 0.590 188 L N 3.225 124.445 121.223 -0.006 0.000 2.275 188 L HA 0.508 4.848 4.340 -0.000 0.000 0.288 188 L C 0.622 177.619 176.870 0.212 0.000 1.046 188 L CA -1.015 53.841 54.840 0.027 0.000 0.805 188 L CB 0.672 42.732 42.059 0.002 0.000 1.193 188 L HN 0.516 nan 8.230 nan 0.000 0.426 189 A N 2.000 124.971 122.820 0.252 0.000 2.483 189 A HA 0.037 4.356 4.320 -0.000 0.000 0.238 189 A C 0.920 178.590 177.584 0.143 0.000 1.070 189 A CA -0.324 51.898 52.037 0.309 0.000 0.770 189 A CB 0.149 19.283 19.000 0.224 0.000 1.008 189 A HN 0.855 nan 8.150 nan 0.000 0.497 190 D N 1.996 122.503 120.400 0.178 0.000 2.149 190 D HA -0.148 4.492 4.640 -0.000 0.000 0.194 190 D C -0.597 175.708 176.300 0.007 0.000 1.001 190 D CA 2.145 56.210 54.000 0.109 0.000 0.849 190 D CB -1.322 39.566 40.800 0.148 0.000 0.939 190 D HN 0.478 nan 8.370 nan 0.000 0.449 191 P HA -0.104 nan 4.420 nan 0.000 0.219 191 P C 1.855 179.100 177.300 -0.092 0.000 1.146 191 P CA 0.733 63.755 63.100 -0.131 0.000 0.808 191 P CB -0.132 31.384 31.700 -0.306 0.000 0.779 192 L N -0.526 120.649 121.223 -0.082 0.000 2.275 192 L HA -0.029 4.311 4.340 -0.000 0.000 0.215 192 L C 2.200 179.040 176.870 -0.051 0.000 1.119 192 L CA 1.136 55.941 54.840 -0.058 0.000 0.790 192 L CB -0.577 41.456 42.059 -0.044 0.000 0.919 192 L HN 0.038 nan 8.230 nan 0.000 0.443 193 I N -4.042 116.499 120.570 -0.049 0.000 4.102 193 I HA 0.388 4.558 4.170 -0.000 0.000 0.325 193 I C 0.831 176.921 176.117 -0.045 0.000 1.471 193 I CA -0.730 60.531 61.300 -0.065 0.000 1.133 193 I CB 0.063 37.990 38.000 -0.120 0.000 1.184 193 I HN -0.096 nan 8.210 nan 0.000 0.451 194 A N 2.070 124.875 122.820 -0.025 0.000 2.583 194 A HA -0.052 4.268 4.320 -0.000 0.000 0.249 194 A C 1.378 178.955 177.584 -0.012 0.000 1.035 194 A CA 0.414 52.445 52.037 -0.010 0.000 0.777 194 A CB -0.001 18.994 19.000 -0.009 0.000 0.942 194 A HN 0.565 nan 8.150 nan 0.000 0.516 195 E N 1.487 121.686 120.200 -0.003 0.000 2.265 195 E HA -0.183 4.167 4.350 -0.000 0.000 0.196 195 E C 0.433 177.032 176.600 -0.003 0.000 0.996 195 E CA 1.401 57.799 56.400 -0.003 0.000 0.832 195 E CB 0.039 29.742 29.700 0.006 0.000 0.756 195 E HN 0.927 nan 8.360 nan 0.000 0.491 196 D N 0.018 120.418 120.400 -0.001 0.000 2.336 196 D HA -0.005 4.635 4.640 -0.000 0.000 0.228 196 D C 0.256 176.553 176.300 -0.004 0.000 1.120 196 D CA -0.201 53.799 54.000 -0.001 0.000 0.839 196 D CB -0.234 40.568 40.800 0.003 0.000 0.932 196 D HN -0.035 nan 8.370 nan 0.000 0.509 197 L N 2.496 123.713 121.223 -0.009 0.000 2.292 197 L HA 0.373 4.712 4.340 -0.000 0.000 0.284 197 L C -2.049 174.814 176.870 -0.011 0.000 1.065 197 L CA -2.131 52.702 54.840 -0.012 0.000 0.806 197 L CB 1.022 43.070 42.059 -0.019 0.000 1.175 197 L HN -0.118 nan 8.230 nan 0.000 0.431 198 P HA 0.301 nan 4.420 nan 0.000 0.279 198 P C -1.449 175.845 177.300 -0.011 0.000 1.282 198 P CA -0.394 62.701 63.100 -0.009 0.000 0.788 198 P CB 0.867 32.563 31.700 -0.007 0.000 1.139 209 T N -0.566 113.987 114.554 -0.002 0.000 3.040 209 T HA 0.299 4.649 4.350 -0.000 0.000 0.266 209 T C 0.159 174.858 174.700 -0.002 0.000 1.005 209 T CA 0.128 62.227 62.100 -0.001 0.000 0.906 209 T CB 0.009 68.877 68.868 -0.000 0.000 1.082 209 T HN 0.363 nan 8.240 nan 0.000 0.531 210 R N 1.514 122.012 120.500 -0.003 0.000 2.643 210 R HA 0.691 5.031 4.340 -0.000 0.000 0.272 210 R C -2.692 173.604 176.300 -0.006 0.000 0.995 210 R CA -1.854 54.244 56.100 -0.004 0.000 1.032 210 R CB -0.254 30.044 30.300 -0.003 0.000 1.126 210 R HN -0.030 nan 8.270 nan 0.000 0.505 211 P HA -0.008 nan 4.420 nan 0.000 0.262 211 P C -1.180 176.112 177.300 -0.012 0.000 1.182 211 P CA 0.221 63.314 63.100 -0.012 0.000 0.761 211 P CB 0.456 32.148 31.700 -0.013 0.000 0.795 212 R N 0.883 121.374 120.500 -0.015 0.000 2.733 212 R HA 0.490 4.830 4.340 -0.000 0.000 0.272 212 R C -0.679 175.609 176.300 -0.020 0.000 1.029 212 R CA -1.311 54.780 56.100 -0.015 0.000 0.888 212 R CB 1.059 31.352 30.300 -0.012 0.000 1.251 212 R HN 0.318 nan 8.270 nan 0.000 0.464 213 K N 1.535 121.923 120.400 -0.020 0.000 2.219 213 K HA 0.239 4.559 4.320 -0.000 0.000 0.258 213 K C -0.449 176.136 176.600 -0.025 0.000 1.008 213 K CA -0.614 55.658 56.287 -0.026 0.000 0.928 213 K CB 0.609 33.094 32.500 -0.026 0.000 0.983 213 K HN 0.430 nan 8.250 nan 0.000 0.484 214 L N 1.752 122.957 121.223 -0.030 0.000 2.452 214 L HA 0.242 4.581 4.340 -0.000 0.000 0.267 214 L C 0.609 177.463 176.870 -0.026 0.000 1.188 214 L CA -0.264 54.559 54.840 -0.028 0.000 0.821 214 L CB 0.269 42.308 42.059 -0.034 0.000 1.102 214 L HN 0.636 nan 8.230 nan 0.000 0.470 215 R N 1.441 121.927 120.500 -0.023 0.000 2.744 215 R HA 0.437 4.777 4.340 -0.000 0.000 0.279 215 R C -2.631 173.656 176.300 -0.022 0.000 0.977 215 R CA -2.173 53.914 56.100 -0.021 0.000 0.906 215 R CB 1.516 31.806 30.300 -0.017 0.000 1.197 215 R HN 0.277 nan 8.270 nan 0.000 0.463 216 P HA -0.057 nan 4.420 nan 0.000 0.264 216 P C 0.669 177.958 177.300 -0.018 0.000 1.183 216 P CA 1.201 64.288 63.100 -0.022 0.000 0.763 216 P CB 0.446 32.133 31.700 -0.022 0.000 0.807 217 G N 1.464 110.254 108.800 -0.017 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 -0.063 174.831 174.900 -0.010 0.000 0.984 217 G CA -0.304 44.789 45.100 -0.013 0.000 0.633 217 G HN 0.507 nan 8.290 nan 0.000 0.525 218 D N 1.164 121.557 120.400 -0.012 0.000 2.414 218 D HA 0.469 5.109 4.640 -0.000 0.000 0.242 218 D C 0.550 176.847 176.300 -0.005 0.000 1.129 218 D CA 0.522 54.516 54.000 -0.009 0.000 0.885 218 D CB 1.175 41.968 40.800 -0.012 0.000 1.198 218 D HN 0.144 nan 8.370 nan 0.000 0.437 219 S N 1.116 116.817 115.700 0.001 0.000 2.513 219 S HA 0.442 4.912 4.470 -0.000 0.000 0.276 219 S C 0.072 174.680 174.600 0.013 0.000 1.254 219 S CA -0.622 57.583 58.200 0.009 0.000 1.053 219 S CB 0.466 63.674 63.200 0.013 0.000 0.958 219 S HN 0.200 nan 8.310 nan 0.000 0.491 220 L N 3.176 124.409 121.223 0.018 0.000 2.386 220 L HA 0.505 4.845 4.340 -0.000 0.000 0.271 220 L C -0.682 176.223 176.870 0.058 0.000 0.993 220 L CA -1.026 53.831 54.840 0.028 0.000 0.819 220 L CB 1.578 43.639 42.059 0.004 0.000 1.294 220 L HN 0.438 nan 8.230 nan 0.000 0.414 221 L N 4.890 126.171 121.223 0.098 0.000 2.418 221 L HA 0.416 4.756 4.340 -0.000 0.000 0.274 221 L C -0.221 176.786 176.870 0.228 0.000 1.135 221 L CA 0.258 55.195 54.840 0.161 0.000 0.870 221 L CB 0.975 43.148 42.059 0.190 0.000 1.154 221 L HN 0.412 nan 8.230 nan 0.000 0.462 222 V N 1.534 121.568 119.914 0.201 0.000 2.962 222 V HA 0.684 4.804 4.120 -0.000 0.000 0.313 222 V C -1.083 175.165 176.094 0.255 0.000 1.099 222 V CA -0.817 61.576 62.300 0.154 0.000 0.971 222 V CB 2.007 33.852 31.823 0.038 0.000 1.028 222 V HN 0.745 nan 8.190 nan 0.000 0.430 223 D N 2.066 122.625 120.400 0.265 0.000 2.462 223 D HA 0.349 4.988 4.640 -0.000 0.000 0.245 223 D C 0.997 177.347 176.300 0.083 0.000 1.122 223 D CA 0.391 54.542 54.000 0.252 0.000 0.864 223 D CB 2.074 43.148 40.800 0.456 0.000 1.098 223 D HN 0.918 nan 8.370 nan 0.000 0.541 224 T N 1.016 115.596 114.554 0.042 0.000 3.067 224 T HA -0.012 4.338 4.350 -0.000 0.000 0.261 224 T C 1.438 176.098 174.700 -0.067 0.000 1.110 224 T CA 0.421 62.511 62.100 -0.016 0.000 1.113 224 T CB 0.308 69.177 68.868 0.003 0.000 0.917 224 T HN 0.121 nan 8.240 nan 0.000 0.499 225 K N 2.066 122.422 120.400 -0.073 0.000 2.007 225 K HA 0.291 4.611 4.320 -0.000 0.000 0.206 225 K C 2.665 178.826 176.600 -0.731 0.000 1.047 225 K CA 1.357 57.538 56.287 -0.176 0.000 0.937 225 K CB -1.043 31.486 32.500 0.049 0.000 0.718 225 K HN 0.462 nan 8.250 nan 0.000 0.438 226 A N 0.576 122.961 122.820 -0.724 0.000 2.121 226 A HA 0.099 4.418 4.320 -0.000 0.000 0.218 226 A C 1.305 178.752 177.584 -0.229 0.000 1.154 226 A CA 1.324 52.862 52.037 -0.832 0.000 0.679 226 A CB -0.641 18.282 19.000 -0.129 0.000 0.795 226 A HN 0.442 nan 8.150 nan 0.000 0.458 227 G N -2.398 106.318 108.800 -0.141 0.000 2.272 227 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.280 227 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.280 227 G C -0.261 174.587 174.900 -0.087 0.000 1.067 227 G CA 0.529 45.572 45.100 -0.096 0.000 0.902 227 G HN 0.519 nan 8.290 nan 0.000 0.500 228 Y N -0.620 119.588 120.300 -0.154 0.000 2.512 228 Y HA 0.658 5.208 4.550 -0.000 0.000 0.348 228 Y C 0.341 175.886 175.900 -0.591 0.000 0.990 228 Y CA -0.081 57.822 58.100 -0.328 0.000 1.033 228 Y CB 2.281 40.439 38.460 -0.503 0.000 1.259 228 Y HN 0.589 nan 8.280 nan 0.000 0.461 229 A N 2.373 124.949 122.820 -0.407 0.000 2.324 229 A HA 0.668 4.988 4.320 -0.000 0.000 0.330 229 A C -1.050 176.285 177.584 -0.416 0.000 1.165 229 A CA -0.298 51.525 52.037 -0.356 0.000 0.813 229 A CB 0.301 19.212 19.000 -0.149 0.000 1.197 229 A HN 0.776 nan 8.150 nan 0.000 0.484 230 F N -0.010 120.006 119.950 0.110 0.000 2.667 230 F HA 0.358 4.885 4.527 -0.000 0.000 0.288 230 F C 0.816 176.589 175.800 -0.044 0.000 1.086 230 F CA 0.346 58.381 58.000 0.058 0.000 1.297 230 F CB 0.698 39.760 39.000 0.104 0.000 1.059 230 F HN 0.607 nan 8.300 nan 0.000 0.624 231 E N 0.592 120.890 120.200 0.164 0.000 2.354 231 E HA 0.257 4.606 4.350 -0.000 0.000 0.283 231 E C -1.099 175.530 176.600 0.047 0.000 0.938 231 E CA -0.787 55.657 56.400 0.073 0.000 0.777 231 E CB 1.914 31.666 29.700 0.086 0.000 1.222 231 E HN -0.016 nan 8.360 nan 0.000 0.423 232 R N 4.962 125.471 120.500 0.015 0.000 2.298 232 R HA 0.281 4.621 4.340 -0.000 0.000 0.310 232 R C -0.533 175.775 176.300 0.014 0.000 1.068 232 R CA -0.283 55.823 56.100 0.010 0.000 0.957 232 R CB 0.457 30.754 30.300 -0.004 0.000 1.003 232 R HN 0.371 nan 8.270 nan 0.000 0.454 233 I N 7.278 127.858 120.570 0.017 0.000 2.354 233 I HA 0.313 4.483 4.170 -0.000 0.000 0.286 233 I C -2.081 174.042 176.117 0.009 0.000 1.007 233 I CA -2.939 58.371 61.300 0.016 0.000 1.167 233 I CB 1.088 39.102 38.000 0.022 0.000 1.320 233 I HN 0.506 nan 8.210 nan 0.000 0.458 234 P HA 0.210 nan 4.420 nan 0.000 0.268 234 P C -0.560 176.743 177.300 0.004 0.000 1.205 234 P CA -0.166 62.936 63.100 0.003 0.000 0.771 234 P CB 0.764 32.465 31.700 0.002 0.000 0.858 235 K N 1.629 122.031 120.400 0.003 0.000 2.292 235 K HA 0.654 4.974 4.320 -0.000 0.000 0.257 235 K C -0.172 176.429 176.600 0.002 0.000 0.940 235 K CA -0.784 55.505 56.287 0.003 0.000 0.811 235 K CB 2.068 34.571 32.500 0.004 0.000 1.120 235 K HN 0.475 nan 8.250 nan 0.000 0.428 236 A N 2.584 125.405 122.820 0.002 0.000 2.346 236 A HA 0.134 4.454 4.320 -0.000 0.000 0.252 236 A C -0.077 177.508 177.584 0.001 0.000 1.089 236 A CA -0.303 51.735 52.037 0.001 0.000 0.797 236 A CB 0.247 19.247 19.000 0.001 0.000 1.047 236 A HN 0.613 nan 8.150 nan 0.000 0.494 237 E N 0.407 120.607 120.200 0.000 0.000 2.360 237 E HA 0.070 4.420 4.350 -0.000 0.000 0.269 237 E C 1.226 177.826 176.600 0.000 0.000 1.022 237 E CA -0.112 56.288 56.400 0.000 0.000 0.887 237 E CB 1.369 31.069 29.700 -0.000 0.000 0.990 237 E HN 0.456 nan 8.360 nan 0.000 0.426 238 V N 3.654 123.568 119.914 0.001 0.000 2.490 238 V HA -0.250 3.870 4.120 -0.000 0.000 0.250 238 V C 1.941 178.035 176.094 0.000 0.000 1.061 238 V CA 2.234 64.535 62.300 0.001 0.000 1.064 238 V CB -0.250 31.574 31.823 0.001 0.000 0.670 238 V HN 0.629 nan 8.190 nan 0.000 0.461 239 E N -0.736 119.464 120.200 0.000 0.000 2.150 239 E HA -0.238 4.111 4.350 -0.000 0.000 0.193 239 E C 1.729 178.329 176.600 -0.000 0.000 0.985 239 E CA 1.536 57.936 56.400 -0.000 0.000 0.814 239 E CB -0.691 29.009 29.700 -0.000 0.000 0.752 239 E HN 0.620 nan 8.360 nan 0.000 0.466 240 D N 1.370 121.770 120.400 -0.000 0.000 2.117 240 D HA -0.040 4.600 4.640 -0.000 0.000 0.198 240 D C 2.347 178.647 176.300 -0.000 0.000 0.982 240 D CA 0.680 54.680 54.000 -0.000 0.000 0.828 240 D CB -0.196 40.604 40.800 -0.000 0.000 0.967 240 D HN 0.189 nan 8.370 nan 0.000 0.464 241 L N 0.509 121.732 121.223 0.000 0.000 2.046 241 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 241 L C 2.588 179.458 176.870 -0.000 0.000 1.077 241 L CA 0.681 55.521 54.840 0.000 0.000 0.747 241 L CB -0.393 41.667 42.059 0.000 0.000 0.896 241 L HN -0.062 nan 8.230 nan 0.000 0.432 242 V N -0.259 119.655 119.914 -0.000 0.000 2.358 242 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 242 V C 2.366 178.460 176.094 -0.000 0.000 1.047 242 V CA 1.415 63.715 62.300 -0.000 0.000 1.035 242 V CB -0.351 31.472 31.823 0.000 0.000 0.658 242 V HN 0.295 nan 8.190 nan 0.000 0.452 243 L N 0.575 121.798 121.223 -0.000 0.000 2.046 243 L HA -0.185 4.154 4.340 -0.000 0.000 0.208 243 L C 2.469 179.339 176.870 -0.000 0.000 1.077 243 L CA 2.437 57.277 54.840 -0.000 0.000 0.747 243 L CB -0.755 41.304 42.059 -0.000 0.000 0.896 243 L HN 0.521 nan 8.230 nan 0.000 0.432 244 E N -0.738 119.461 120.200 -0.000 0.000 2.153 244 E HA -0.294 4.056 4.350 -0.000 0.000 0.194 244 E C 2.097 178.697 176.600 -0.000 0.000 0.988 244 E CA 1.310 57.710 56.400 -0.000 0.000 0.811 244 E CB -0.191 29.508 29.700 -0.000 0.000 0.746 244 E HN 0.671 nan 8.360 nan 0.000 0.466 245 E N 0.153 120.353 120.200 -0.000 0.000 2.077 245 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 245 E C 1.928 178.528 176.600 -0.001 0.000 0.989 245 E CA 1.111 57.511 56.400 -0.001 0.000 0.800 245 E CB 0.020 29.720 29.700 -0.001 0.000 0.746 245 E HN 0.379 nan 8.360 nan 0.000 0.452 246 L N 0.338 121.561 121.223 -0.000 0.000 2.477 246 L HA 0.169 4.508 4.340 -0.000 0.000 0.220 246 L C 1.266 178.136 176.870 -0.000 0.000 1.106 246 L CA -0.351 54.489 54.840 -0.000 0.000 0.851 246 L CB 0.739 42.798 42.059 -0.000 0.000 0.994 246 L HN 0.054 nan 8.230 nan 0.000 0.462 247 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