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_I 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 0.000 177.261 177.300 -0.065 0.000 1.155 98 P CA 0.000 63.078 63.100 -0.036 0.000 0.800 98 P CB 0.000 31.685 31.700 -0.025 0.000 0.726 99 S N -0.243 115.398 115.700 -0.097 0.000 2.621 99 S HA 0.912 5.382 4.470 -0.001 0.000 0.302 99 S C 0.155 174.630 174.600 -0.209 0.000 1.093 99 S CA -0.181 57.911 58.200 -0.181 0.000 1.017 99 S CB 2.026 65.059 63.200 -0.279 0.000 1.077 99 S HN 0.764 nan 8.310 nan 0.000 0.517 100 G N 0.083 108.737 108.800 -0.243 0.000 2.932 100 G HA2 0.740 4.700 3.960 -0.001 0.000 0.283 100 G HA3 0.740 4.700 3.960 -0.001 0.000 0.283 100 G C -1.950 172.764 174.900 -0.311 0.000 1.336 100 G CA -0.422 44.585 45.100 -0.156 0.000 1.056 100 G HN 0.541 nan 8.290 nan 0.000 0.522 101 Y N -1.882 118.404 120.300 -0.024 0.000 2.581 101 Y HA 0.686 5.235 4.550 -0.000 0.000 0.345 101 Y C 0.642 176.533 175.900 -0.014 0.000 1.036 101 Y CA -0.136 57.949 58.100 -0.026 0.000 1.042 101 Y CB 2.752 41.194 38.460 -0.030 0.000 1.289 101 Y HN 0.905 nan 8.280 nan 0.000 0.471 102 G N -0.102 108.798 108.800 0.167 0.000 2.727 102 G HA2 0.577 4.537 3.960 -0.001 0.000 0.289 102 G HA3 0.577 4.537 3.960 -0.001 0.000 0.289 102 G C -2.196 172.773 174.900 0.114 0.000 1.418 102 G CA -0.811 44.364 45.100 0.126 0.000 0.818 102 G HN 0.403 nan 8.290 nan 0.000 0.486 103 V N 0.686 120.692 119.914 0.152 0.000 2.398 103 V HA 0.401 4.521 4.120 -0.001 0.000 0.286 103 V C -0.026 176.092 176.094 0.040 0.000 1.026 103 V CA -0.678 61.678 62.300 0.093 0.000 0.868 103 V CB 1.380 33.312 31.823 0.182 0.000 0.982 103 V HN 0.686 nan 8.190 nan 0.000 0.443 104 L N 5.572 126.761 121.223 -0.056 0.000 2.433 104 L HA 0.252 4.592 4.340 -0.001 0.000 0.275 104 L C 0.661 177.437 176.870 -0.156 0.000 1.128 104 L CA 0.846 55.637 54.840 -0.082 0.000 0.875 104 L CB 0.245 42.244 42.059 -0.100 0.000 1.171 104 L HN 0.624 nan 8.230 nan 0.000 0.463 105 L N 5.128 126.312 121.223 -0.064 0.000 2.286 105 L HA 0.532 4.871 4.340 -0.001 0.000 0.203 105 L C 0.670 177.458 176.870 -0.137 0.000 1.068 105 L CA 0.493 55.327 54.840 -0.010 0.000 0.811 105 L CB -0.255 41.871 42.059 0.111 0.000 0.989 105 L HN 0.772 nan 8.230 nan 0.000 0.467 106 A N -0.435 122.282 122.820 -0.172 0.000 2.605 106 A HA 0.582 4.902 4.320 -0.001 0.000 0.294 106 A C -0.660 176.728 177.584 -0.326 0.000 1.062 106 A CA -0.344 51.523 52.037 -0.283 0.000 0.682 106 A CB 0.985 19.767 19.000 -0.363 0.000 1.278 106 A HN 0.039 nan 8.150 nan 0.000 0.410 107 T N -0.831 113.526 114.554 -0.328 0.000 2.888 107 T HA 0.790 5.140 4.350 -0.001 0.000 0.284 107 T C -0.433 174.033 174.700 -0.391 0.000 1.017 107 T CA -0.409 61.518 62.100 -0.288 0.000 1.022 107 T CB 1.015 69.804 68.868 -0.132 0.000 1.013 107 T HN 0.676 nan 8.240 nan 0.000 0.465 108 H N 0.472 119.526 119.070 -0.027 0.000 2.573 108 H HA 0.373 4.929 4.556 -0.001 0.000 0.351 108 H C 0.556 175.873 175.328 -0.018 0.000 1.163 108 H CA -0.750 55.285 56.048 -0.023 0.000 1.205 108 H CB 1.429 31.181 29.762 -0.016 0.000 1.605 108 H HN 0.821 nan 8.280 nan 0.000 0.525 109 D N -0.102 120.370 120.400 0.120 0.000 2.378 109 D HA -0.162 4.478 4.640 -0.001 0.000 0.222 109 D C 0.659 176.989 176.300 0.050 0.000 0.980 109 D CA 0.516 54.551 54.000 0.058 0.000 0.907 109 D CB -0.139 40.685 40.800 0.039 0.000 0.899 109 D HN 0.659 nan 8.370 nan 0.000 0.527 110 D N -0.698 119.743 120.400 0.068 0.000 2.328 110 D HA -0.033 4.607 4.640 -0.001 0.000 0.221 110 D C 0.077 176.403 176.300 0.043 0.000 1.072 110 D CA -0.221 53.802 54.000 0.038 0.000 0.850 110 D CB -0.316 40.491 40.800 0.013 0.000 0.922 110 D HN -0.007 nan 8.370 nan 0.000 0.516 111 D N -0.372 120.062 120.400 0.057 0.000 3.079 111 D HA -0.165 4.475 4.640 -0.001 0.000 0.214 111 D C -0.024 176.307 176.300 0.051 0.000 1.145 111 D CA 1.511 55.535 54.000 0.041 0.000 0.958 111 D CB -1.900 38.913 40.800 0.021 0.000 1.117 111 D HN 0.583 nan 8.370 nan 0.000 0.416 112 T N -2.270 112.340 114.554 0.094 0.000 2.881 112 T HA 0.628 4.978 4.350 -0.001 0.000 0.278 112 T C 0.593 175.396 174.700 0.171 0.000 0.982 112 T CA -0.404 61.762 62.100 0.110 0.000 0.989 112 T CB 2.619 71.546 68.868 0.099 0.000 1.058 112 T HN 0.184 nan 8.240 nan 0.000 0.529 113 V N -1.793 118.195 119.914 0.124 0.000 2.914 113 V HA 0.666 4.785 4.120 -0.001 0.000 0.314 113 V C -1.298 174.853 176.094 0.095 0.000 1.084 113 V CA -1.174 61.155 62.300 0.049 0.000 0.963 113 V CB 2.039 33.854 31.823 -0.012 0.000 1.025 113 V HN 0.853 nan 8.190 nan 0.000 0.432 114 D N 1.803 122.225 120.400 0.037 0.000 2.232 114 D HA 0.686 5.326 4.640 -0.001 0.000 0.242 114 D C -0.645 175.694 176.300 0.064 0.000 1.093 114 D CA 0.121 54.177 54.000 0.093 0.000 0.845 114 D CB 1.906 42.769 40.800 0.104 0.000 1.124 114 D HN 0.550 nan 8.370 nan 0.000 0.467 115 V N 2.960 122.928 119.914 0.091 0.000 2.709 115 V HA 0.323 4.443 4.120 -0.001 0.000 0.308 115 V C -0.754 175.437 176.094 0.163 0.000 1.062 115 V CA -0.980 61.378 62.300 0.097 0.000 0.901 115 V CB 2.188 34.039 31.823 0.046 0.000 1.003 115 V HN 0.364 nan 8.190 nan 0.000 0.425 116 F N 3.482 123.471 119.950 0.065 0.000 2.371 116 F HA 0.685 5.212 4.527 -0.000 0.000 0.363 116 F C 0.233 176.079 175.800 0.076 0.000 1.122 116 F CA 0.384 58.438 58.000 0.089 0.000 1.129 116 F CB 1.148 40.230 39.000 0.136 0.000 1.173 116 F HN 0.542 nan 8.300 nan 0.000 0.489 117 T N 3.192 117.551 114.554 -0.326 0.000 2.982 117 T HA 0.315 4.665 4.350 -0.001 0.000 0.321 117 T C -0.055 174.478 174.700 -0.279 0.000 1.229 117 T CA -0.206 61.791 62.100 -0.171 0.000 1.044 117 T CB 1.360 70.192 68.868 -0.060 0.000 1.184 117 T HN 0.558 nan 8.240 nan 0.000 0.477 118 S N 2.017 117.625 115.700 -0.155 0.000 3.587 118 S HA -0.170 4.300 4.470 -0.001 0.000 0.337 118 S C 1.232 175.711 174.600 -0.202 0.000 1.119 118 S CA 1.978 60.100 58.200 -0.131 0.000 0.976 118 S CB -1.602 61.535 63.200 -0.105 0.000 0.922 118 S HN 2.282 nan 8.310 nan 0.000 0.503 119 G N 0.430 109.035 108.800 -0.325 0.000 2.143 119 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.249 119 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.249 119 G C -0.212 174.337 174.900 -0.586 0.000 0.981 119 G CA 0.748 45.675 45.100 -0.288 0.000 0.665 119 G HN 1.237 nan 8.290 nan 0.000 0.528 120 R N -1.546 118.340 120.500 -1.024 0.000 2.716 120 R HA 0.679 5.019 4.340 -0.001 0.000 0.271 120 R C -0.822 175.155 176.300 -0.538 0.000 1.028 120 R CA -1.081 54.647 56.100 -0.621 0.000 0.883 120 R CB 1.019 31.206 30.300 -0.188 0.000 1.250 120 R HN 0.127 nan 8.270 nan 0.000 0.465 121 K N 2.207 122.591 120.400 -0.028 0.000 2.276 121 K HA 0.350 4.669 4.320 -0.001 0.000 0.283 121 K C -0.921 175.712 176.600 0.055 0.000 1.044 121 K CA -0.114 56.264 56.287 0.150 0.000 0.944 121 K CB 0.793 33.462 32.500 0.282 0.000 1.012 121 K HN 0.570 nan 8.250 nan 0.000 0.472 122 M N 3.438 123.069 119.600 0.051 0.000 2.446 122 M HA 0.304 4.784 4.480 -0.001 0.000 0.294 122 M C -0.741 175.593 176.300 0.057 0.000 1.158 122 M CA -0.879 54.438 55.300 0.029 0.000 0.899 122 M CB 2.518 35.111 32.600 -0.011 0.000 1.687 122 M HN 0.476 nan 8.290 nan 0.000 0.455 123 R N 2.697 123.228 120.500 0.052 0.000 2.221 123 R HA 0.730 5.070 4.340 -0.001 0.000 0.327 123 R C -1.633 174.690 176.300 0.038 0.000 1.033 123 R CA 0.019 56.158 56.100 0.064 0.000 0.887 123 R CB 0.571 30.895 30.300 0.041 0.000 1.057 123 R HN 0.675 nan 8.270 nan 0.000 0.455 124 L N 2.148 123.397 121.223 0.044 0.000 2.303 124 L HA 0.592 4.932 4.340 -0.001 0.000 0.256 124 L C 0.090 176.973 176.870 0.022 0.000 1.034 124 L CA -1.163 53.690 54.840 0.020 0.000 0.832 124 L CB 2.424 44.488 42.059 0.009 0.000 1.403 124 L HN 0.701 nan 8.230 nan 0.000 0.419 125 T N -2.722 111.837 114.554 0.008 0.000 2.952 125 T HA 0.595 4.944 4.350 -0.001 0.000 0.286 125 T C -0.467 174.230 174.700 -0.004 0.000 1.024 125 T CA -0.627 61.477 62.100 0.006 0.000 1.029 125 T CB 1.560 70.428 68.868 0.000 0.000 1.094 125 T HN 0.545 nan 8.240 nan 0.000 0.515 126 C N 2.501 121.798 119.300 -0.005 0.000 2.376 126 C HA 0.778 5.237 4.460 -0.001 0.000 0.335 126 C C 1.179 176.160 174.990 -0.015 0.000 1.229 126 C CA -0.785 58.225 59.018 -0.013 0.000 1.867 126 C CB 0.738 28.471 27.740 -0.013 0.000 2.319 126 C HN 1.147 nan 8.230 nan 0.000 0.515 127 S N 2.721 118.409 115.700 -0.020 0.000 2.569 127 S HA 0.076 4.545 4.470 -0.001 0.000 0.274 127 S C -1.676 172.915 174.600 -0.015 0.000 1.353 127 S CA -0.240 57.949 58.200 -0.019 0.000 1.023 127 S CB 0.131 63.317 63.200 -0.024 0.000 0.876 127 S HN 0.632 nan 8.310 nan 0.000 0.540 128 P HA -0.079 nan 4.420 nan 0.000 0.220 128 P C 0.740 178.034 177.300 -0.011 0.000 1.144 128 P CA 0.995 64.088 63.100 -0.010 0.000 0.800 128 P CB -0.156 31.538 31.700 -0.009 0.000 0.772 129 N N -0.896 117.795 118.700 -0.013 0.000 2.519 129 N HA -0.072 4.668 4.740 -0.001 0.000 0.186 129 N C 0.384 175.886 175.510 -0.014 0.000 1.062 129 N CA 0.908 53.950 53.050 -0.014 0.000 0.910 129 N CB -0.257 38.220 38.487 -0.016 0.000 0.958 129 N HN 0.199 nan 8.380 nan 0.000 0.445 130 I N 0.468 121.029 120.570 -0.014 0.000 2.433 130 I HA 0.102 4.272 4.170 -0.001 0.000 0.292 130 I C -0.034 176.076 176.117 -0.012 0.000 1.001 130 I CA -1.028 60.262 61.300 -0.016 0.000 1.119 130 I CB 1.665 39.652 38.000 -0.020 0.000 1.289 130 I HN -0.203 nan 8.210 nan 0.000 0.438 131 D N 5.646 126.040 120.400 -0.011 0.000 2.522 131 D HA 0.327 4.967 4.640 -0.001 0.000 0.218 131 D C 1.284 177.577 176.300 -0.011 0.000 1.149 131 D CA -0.157 53.838 54.000 -0.008 0.000 0.981 131 D CB 0.945 41.742 40.800 -0.005 0.000 1.041 131 D HN 0.642 nan 8.370 nan 0.000 0.518 132 A N 3.366 126.179 122.820 -0.012 0.000 2.023 132 A HA -0.270 4.050 4.320 -0.001 0.000 0.223 132 A C 2.095 179.667 177.584 -0.019 0.000 1.180 132 A CA 2.201 54.228 52.037 -0.017 0.000 0.659 132 A CB -0.433 18.561 19.000 -0.011 0.000 0.817 132 A HN 0.584 nan 8.150 nan 0.000 0.466 133 A N -0.515 122.298 122.820 -0.012 0.000 2.119 133 A HA 0.130 4.450 4.320 -0.001 0.000 0.216 133 A C 2.172 179.753 177.584 -0.005 0.000 1.152 133 A CA 1.693 53.724 52.037 -0.010 0.000 0.708 133 A CB -0.513 18.484 19.000 -0.004 0.000 0.805 133 A HN 1.092 nan 8.150 nan 0.000 0.460 134 S N -0.954 114.743 115.700 -0.004 0.000 2.540 134 S HA 0.366 4.836 4.470 -0.001 0.000 0.218 134 S C 0.441 175.042 174.600 0.002 0.000 0.977 134 S CA -0.477 57.725 58.200 0.004 0.000 0.918 134 S CB -0.498 62.704 63.200 0.004 0.000 0.806 134 S HN 0.337 nan 8.310 nan 0.000 0.496 135 L N 1.795 123.010 121.223 -0.012 0.000 2.467 135 L HA 0.283 4.622 4.340 -0.001 0.000 0.270 135 L C 0.171 177.040 176.870 -0.002 0.000 1.205 135 L CA 0.007 54.833 54.840 -0.023 0.000 0.828 135 L CB 0.400 42.433 42.059 -0.042 0.000 1.101 135 L HN 0.127 nan 8.230 nan 0.000 0.479 136 K N 2.248 122.654 120.400 0.010 0.000 2.164 136 K HA 0.337 4.656 4.320 -0.001 0.000 0.258 136 K C -0.759 175.890 176.600 0.083 0.000 0.951 136 K CA -0.867 55.477 56.287 0.094 0.000 0.844 136 K CB 1.459 34.109 32.500 0.249 0.000 1.099 136 K HN 0.310 nan 8.250 nan 0.000 0.435 137 K N 0.988 121.449 120.400 0.103 0.000 2.472 137 K HA -0.021 4.298 4.320 -0.001 0.000 0.280 137 K C 0.859 177.517 176.600 0.098 0.000 1.028 137 K CA 1.098 57.431 56.287 0.077 0.000 1.045 137 K CB 0.338 32.932 32.500 0.156 0.000 0.902 137 K HN 0.956 nan 8.250 nan 0.000 0.478 138 G N 2.152 110.752 108.800 -0.333 0.000 2.213 138 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.236 138 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.236 138 G C 0.175 175.129 174.900 0.091 0.000 0.991 138 G CA -0.048 44.826 45.100 -0.376 0.000 0.629 138 G HN 0.616 nan 8.290 nan 0.000 0.517 139 Q N 1.413 121.140 119.800 -0.122 0.000 2.330 139 Q HA 0.438 4.778 4.340 -0.001 0.000 0.279 139 Q C 0.192 176.007 176.000 -0.309 0.000 1.024 139 Q CA 0.508 55.987 55.803 -0.540 0.000 0.900 139 Q CB 0.296 28.765 28.738 -0.447 0.000 1.221 139 Q HN 0.272 nan 8.270 nan 0.000 0.396 140 T N 3.311 117.654 114.554 -0.352 0.000 2.870 140 T HA 0.310 4.660 4.350 -0.001 0.000 0.300 140 T C -0.472 174.180 174.700 -0.080 0.000 0.989 140 T CA -0.462 61.544 62.100 -0.157 0.000 1.139 140 T CB 0.367 69.139 68.868 -0.161 0.000 0.920 140 T HN 0.460 nan 8.240 nan 0.000 0.537 141 V N 1.995 121.916 119.914 0.011 0.000 2.680 141 V HA 0.694 4.814 4.120 -0.001 0.000 0.309 141 V C -0.223 175.898 176.094 0.046 0.000 1.052 141 V CA -1.444 60.861 62.300 0.008 0.000 0.908 141 V CB 1.783 33.591 31.823 -0.025 0.000 1.001 141 V HN 0.787 nan 8.190 nan 0.000 0.431 142 R N 2.955 123.424 120.500 -0.052 0.000 2.404 142 R HA 0.799 5.139 4.340 -0.001 0.000 0.291 142 R C -1.294 174.876 176.300 -0.217 0.000 1.025 142 R CA -0.626 55.295 56.100 -0.299 0.000 0.991 142 R CB 1.248 31.340 30.300 -0.347 0.000 1.053 142 R HN 0.888 nan 8.270 nan 0.000 0.479 143 L N 3.812 124.881 121.223 -0.256 0.000 2.386 143 L HA 0.408 4.748 4.340 -0.001 0.000 0.271 143 L C -0.265 176.514 176.870 -0.152 0.000 0.993 143 L CA -1.271 53.480 54.840 -0.149 0.000 0.819 143 L CB 1.882 43.873 42.059 -0.112 0.000 1.294 143 L HN 0.792 nan 8.230 nan 0.000 0.414 144 N N 0.616 119.253 118.700 -0.105 0.000 2.366 144 N HA 0.099 4.839 4.740 -0.001 0.000 0.277 144 N C 0.448 175.915 175.510 -0.072 0.000 1.275 144 N CA -0.453 52.543 53.050 -0.089 0.000 0.964 144 N CB 0.331 38.778 38.487 -0.067 0.000 1.167 144 N HN 0.557 nan 8.380 nan 0.000 0.568 145 E N -1.135 119.031 120.200 -0.057 0.000 2.204 145 E HA -0.104 4.245 4.350 -0.001 0.000 0.195 145 E C 1.016 177.593 176.600 -0.039 0.000 0.990 145 E CA 1.350 57.722 56.400 -0.046 0.000 0.821 145 E CB -0.237 29.441 29.700 -0.037 0.000 0.750 145 E HN 0.691 nan 8.360 nan 0.000 0.477 146 A N 0.714 123.511 122.820 -0.037 0.000 2.259 146 A HA 0.114 4.434 4.320 -0.001 0.000 0.208 146 A C 1.040 178.605 177.584 -0.033 0.000 1.201 146 A CA 0.006 52.024 52.037 -0.031 0.000 0.824 146 A CB -0.363 18.621 19.000 -0.027 0.000 0.838 146 A HN 0.304 nan 8.150 nan 0.000 0.485 147 L N -0.911 120.287 121.223 -0.041 0.000 4.089 147 L HA -0.172 4.168 4.340 -0.001 0.000 0.408 147 L C -0.113 176.735 176.870 -0.037 0.000 1.184 147 L CA 0.334 55.149 54.840 -0.042 0.000 0.947 147 L CB -2.812 39.226 42.059 -0.034 0.000 2.066 147 L HN 0.300 nan 8.230 nan 0.000 0.851 148 T N 0.450 114.980 114.554 -0.040 0.000 2.869 148 T HA 0.401 4.750 4.350 -0.001 0.000 0.295 148 T C 0.657 175.329 174.700 -0.046 0.000 0.987 148 T CA -0.368 61.711 62.100 -0.036 0.000 1.109 148 T CB 2.016 70.865 68.868 -0.032 0.000 0.932 148 T HN 0.039 nan 8.240 nan 0.000 0.518 149 V N 5.272 125.163 119.914 -0.038 0.000 2.421 149 V HA 0.064 4.183 4.120 -0.001 0.000 0.271 149 V C 1.327 177.393 176.094 -0.046 0.000 1.031 149 V CA 0.229 62.502 62.300 -0.045 0.000 1.032 149 V CB 0.409 32.211 31.823 -0.034 0.000 1.009 149 V HN 0.877 nan 8.190 nan 0.000 0.477 150 V N 1.324 121.202 119.914 -0.060 0.000 3.605 150 V HA 0.504 4.624 4.120 -0.001 0.000 0.284 150 V C 0.423 176.487 176.094 -0.051 0.000 1.386 150 V CA 0.344 62.612 62.300 -0.053 0.000 1.053 150 V CB 0.252 32.039 31.823 -0.060 0.000 0.857 150 V HN 0.793 nan 8.190 nan 0.000 0.436 151 E N 0.218 120.384 120.200 -0.056 0.000 2.354 151 E HA 0.687 5.037 4.350 -0.001 0.000 0.283 151 E C -1.267 175.311 176.600 -0.037 0.000 0.938 151 E CA -0.216 56.159 56.400 -0.041 0.000 0.777 151 E CB 2.382 32.060 29.700 -0.036 0.000 1.222 151 E HN 0.482 nan 8.360 nan 0.000 0.423 152 A N 2.251 125.048 122.820 -0.038 0.000 2.305 152 A HA 0.815 5.135 4.320 -0.001 0.000 0.322 152 A C 0.086 177.633 177.584 -0.063 0.000 1.187 152 A CA 0.299 52.302 52.037 -0.058 0.000 0.825 152 A CB 1.452 20.410 19.000 -0.071 0.000 1.164 152 A HN 0.605 nan 8.150 nan 0.000 0.498 153 G N 0.088 108.830 108.800 -0.097 0.000 3.175 153 G HA2 0.584 4.544 3.960 -0.001 0.000 0.153 153 G HA3 0.584 4.544 3.960 -0.001 0.000 0.153 153 G C 0.555 175.339 174.900 -0.194 0.000 1.216 153 G CA 0.519 45.563 45.100 -0.093 0.000 0.943 153 G HN 1.003 nan 8.290 nan 0.000 0.611 154 T N -2.105 112.334 114.554 -0.192 0.000 3.485 154 T HA 0.647 4.997 4.350 -0.001 0.000 0.237 154 T C -0.392 173.994 174.700 -0.522 0.000 0.947 154 T CA -0.216 61.753 62.100 -0.219 0.000 1.490 154 T CB 0.244 69.121 68.868 0.014 0.000 2.655 154 T HN 0.172 nan 8.240 nan 0.000 0.416 155 F N 0.655 120.569 119.950 -0.060 0.000 2.599 155 F HA 0.442 4.968 4.527 -0.000 0.000 0.311 155 F C 0.110 175.744 175.800 -0.275 0.000 1.076 155 F CA -1.250 56.686 58.000 -0.107 0.000 0.937 155 F CB 1.619 40.649 39.000 0.051 0.000 1.282 155 F HN 0.463 nan 8.300 nan 0.000 0.460 156 E N 0.870 120.802 120.200 -0.446 0.000 2.608 156 E HA 0.146 4.496 4.350 -0.001 0.000 0.259 156 E C 0.051 176.468 176.600 -0.305 0.000 0.951 156 E CA 0.441 56.504 56.400 -0.562 0.000 0.945 156 E CB 0.681 29.721 29.700 -1.100 0.000 0.916 156 E HN 0.722 nan 8.360 nan 0.000 0.477 157 A N 3.194 125.913 122.820 -0.168 0.000 2.508 157 A HA 0.193 4.512 4.320 -0.001 0.000 0.250 157 A C 0.183 177.741 177.584 -0.045 0.000 1.208 157 A CA -0.090 51.909 52.037 -0.064 0.000 0.960 157 A CB 0.587 19.565 19.000 -0.038 0.000 1.099 157 A HN 0.352 nan 8.150 nan 0.000 0.542 158 V N -4.137 115.737 119.914 -0.066 0.000 3.040 158 V HA 1.012 5.132 4.120 -0.001 0.000 0.312 158 V C 0.068 176.152 176.094 -0.017 0.000 1.115 158 V CA -0.162 62.119 62.300 -0.032 0.000 0.998 158 V CB 1.018 32.820 31.823 -0.035 0.000 1.042 158 V HN 1.598 nan 8.190 nan 0.000 0.433 159 G N 0.935 109.742 108.800 0.011 0.000 2.346 159 G HA2 0.162 4.121 3.960 -0.001 0.000 0.294 159 G HA3 0.162 4.121 3.960 -0.001 0.000 0.294 159 G C -0.894 174.036 174.900 0.050 0.000 1.294 159 G CA -0.266 44.855 45.100 0.036 0.000 0.962 159 G HN 1.303 nan 8.290 nan 0.000 0.508 160 E N -0.219 120.021 120.200 0.066 0.000 2.414 160 E HA 0.307 4.657 4.350 -0.001 0.000 0.263 160 E C 0.036 176.681 176.600 0.075 0.000 1.000 160 E CA -0.285 56.154 56.400 0.065 0.000 0.914 160 E CB 0.273 30.020 29.700 0.078 0.000 0.948 160 E HN 0.322 nan 8.360 nan 0.000 0.444 161 I N 3.113 123.719 120.570 0.059 0.000 2.392 161 I HA 0.235 4.405 4.170 -0.001 0.000 0.295 161 I C 0.109 176.259 176.117 0.055 0.000 0.985 161 I CA -0.307 61.026 61.300 0.055 0.000 1.221 161 I CB 1.316 39.341 38.000 0.041 0.000 1.366 161 I HN 0.414 nan 8.210 nan 0.000 0.467 162 S N 3.079 118.805 115.700 0.043 0.000 2.632 162 S HA 0.562 5.032 4.470 -0.001 0.000 0.289 162 S C -0.329 174.279 174.600 0.014 0.000 1.115 162 S CA -0.497 57.721 58.200 0.030 0.000 0.889 162 S CB 2.223 65.434 63.200 0.018 0.000 1.116 162 S HN 0.588 nan 8.310 nan 0.000 0.486 163 T N 2.510 117.067 114.554 0.005 0.000 2.767 163 T HA 0.351 4.701 4.350 -0.001 0.000 0.288 163 T C -0.296 174.394 174.700 -0.017 0.000 0.963 163 T CA -0.376 61.722 62.100 -0.004 0.000 1.019 163 T CB 0.524 69.391 68.868 -0.003 0.000 0.923 163 T HN 0.365 nan 8.240 nan 0.000 0.468 164 L N 4.191 125.402 121.223 -0.020 0.000 2.513 164 L HA 0.239 4.579 4.340 -0.001 0.000 0.272 164 L C 1.413 178.265 176.870 -0.031 0.000 1.187 164 L CA 0.434 55.255 54.840 -0.031 0.000 0.895 164 L CB 0.147 42.187 42.059 -0.031 0.000 1.147 164 L HN 0.642 nan 8.230 nan 0.000 0.483 165 R N 3.247 123.725 120.500 -0.038 0.000 2.051 165 R HA 0.171 4.511 4.340 -0.001 0.000 0.218 165 R C -0.435 175.843 176.300 -0.037 0.000 1.188 165 R CA 0.981 57.059 56.100 -0.036 0.000 0.992 165 R CB 0.322 30.598 30.300 -0.040 0.000 0.883 165 R HN 0.861 nan 8.270 nan 0.000 0.444 166 E N -0.280 119.893 120.200 -0.046 0.000 2.390 166 E HA 0.231 4.580 4.350 -0.001 0.000 0.280 166 E C -1.191 175.376 176.600 -0.055 0.000 0.992 166 E CA -0.732 55.641 56.400 -0.045 0.000 0.790 166 E CB 1.273 30.948 29.700 -0.041 0.000 1.248 166 E HN 0.060 nan 8.360 nan 0.000 0.447 167 I N 2.280 122.819 120.570 -0.051 0.000 2.441 167 I HA 0.090 4.260 4.170 -0.001 0.000 0.287 167 I C 0.058 176.144 176.117 -0.051 0.000 1.049 167 I CA -0.663 60.603 61.300 -0.057 0.000 1.381 167 I CB 0.390 38.358 38.000 -0.054 0.000 1.409 167 I HN 0.400 nan 8.210 nan 0.000 0.523 168 L N 5.282 126.469 121.223 -0.059 0.000 2.473 168 L HA 0.066 4.405 4.340 -0.001 0.000 0.265 168 L C 1.615 178.470 176.870 -0.024 0.000 1.243 168 L CA 0.776 55.587 54.840 -0.049 0.000 0.822 168 L CB 0.304 42.321 42.059 -0.070 0.000 1.101 168 L HN 0.736 nan 8.230 nan 0.000 0.507 169 A N 0.718 123.528 122.820 -0.016 0.000 2.024 169 A HA -0.196 4.124 4.320 -0.001 0.000 0.220 169 A C 1.559 179.157 177.584 0.023 0.000 1.164 169 A CA 1.556 53.593 52.037 -0.001 0.000 0.643 169 A CB -0.909 18.090 19.000 -0.002 0.000 0.806 169 A HN 0.930 nan 8.150 nan 0.000 0.451 170 D N -1.797 118.629 120.400 0.044 0.000 2.378 170 D HA 0.192 4.832 4.640 -0.001 0.000 0.227 170 D C 1.306 177.705 176.300 0.166 0.000 1.012 170 D CA 1.049 55.115 54.000 0.110 0.000 0.905 170 D CB -0.841 40.040 40.800 0.136 0.000 0.895 170 D HN 0.745 nan 8.370 nan 0.000 0.532 171 G N 0.015 108.848 108.800 0.055 0.000 2.228 171 G HA2 -0.401 3.558 3.960 -0.001 0.000 0.270 171 G HA3 -0.401 3.558 3.960 -0.001 0.000 0.270 171 G C 0.897 175.705 174.900 -0.152 0.000 0.976 171 G CA 0.904 45.972 45.100 -0.054 0.000 0.636 171 G HN 0.573 nan 8.290 nan 0.000 0.542 172 H N -0.666 118.444 119.070 0.067 0.000 2.874 172 H HA 0.395 4.951 4.556 -0.000 0.000 0.264 172 H C 1.531 176.935 175.328 0.128 0.000 1.007 172 H CA 0.238 56.369 56.048 0.138 0.000 1.207 172 H CB 0.535 30.442 29.762 0.241 0.000 1.487 172 H HN 0.395 nan 8.280 nan 0.000 0.505 173 R N 0.340 120.878 120.500 0.063 0.000 2.778 173 R HA 0.793 5.133 4.340 -0.001 0.000 0.277 173 R C -1.042 175.177 176.300 -0.136 0.000 0.977 173 R CA -0.905 55.104 56.100 -0.152 0.000 0.950 173 R CB 2.235 32.325 30.300 -0.351 0.000 1.165 173 R HN 0.090 nan 8.270 nan 0.000 0.474 174 A N 2.078 124.795 122.820 -0.172 0.000 2.435 174 A HA 0.472 4.791 4.320 -0.001 0.000 0.304 174 A C -1.252 176.246 177.584 -0.143 0.000 1.064 174 A CA -0.728 51.232 52.037 -0.129 0.000 0.727 174 A CB 1.396 20.334 19.000 -0.104 0.000 1.284 174 A HN 0.675 nan 8.150 nan 0.000 0.415 175 L N 3.371 124.528 121.223 -0.110 0.000 2.265 175 L HA 0.623 4.962 4.340 -0.001 0.000 0.288 175 L C -0.438 176.383 176.870 -0.082 0.000 1.058 175 L CA -0.582 54.197 54.840 -0.101 0.000 0.809 175 L CB 0.908 42.917 42.059 -0.083 0.000 1.179 175 L HN 0.698 nan 8.230 nan 0.000 0.429 176 V N 3.179 123.044 119.914 -0.081 0.000 2.815 176 V HA 0.682 4.802 4.120 -0.001 0.000 0.314 176 V C -0.587 175.477 176.094 -0.050 0.000 1.064 176 V CA -0.650 61.615 62.300 -0.059 0.000 0.952 176 V CB 1.956 33.745 31.823 -0.056 0.000 1.020 176 V HN 0.411 nan 8.190 nan 0.000 0.439 177 V N 2.866 122.759 119.914 -0.035 0.000 2.407 177 V HA 0.791 4.911 4.120 -0.001 0.000 0.291 177 V C 0.871 176.954 176.094 -0.019 0.000 1.018 177 V CA 0.399 62.679 62.300 -0.033 0.000 0.842 177 V CB 0.844 32.649 31.823 -0.031 0.000 0.996 177 V HN 1.314 nan 8.190 nan 0.000 0.426 178 G N 1.790 110.574 108.800 -0.027 0.000 2.532 178 G HA2 0.344 4.304 3.960 -0.001 0.000 0.291 178 G HA3 0.344 4.304 3.960 -0.001 0.000 0.291 178 G C 0.796 175.690 174.900 -0.010 0.000 1.349 178 G CA 0.309 45.410 45.100 0.001 0.000 1.038 178 G HN 1.050 nan 8.290 nan 0.000 0.518 179 H N -2.092 116.977 119.070 -0.001 0.000 2.353 179 H HA 0.092 4.648 4.556 -0.001 0.000 0.298 179 H C 1.694 177.021 175.328 -0.002 0.000 1.103 179 H CA 1.761 57.809 56.048 0.000 0.000 1.293 179 H CB -0.010 29.754 29.762 0.004 0.000 1.372 179 H HN 0.420 nan 8.280 nan 0.000 0.501 180 A N 0.288 122.753 122.820 -0.592 0.000 2.833 180 A HA 0.217 4.536 4.320 -0.001 0.000 0.293 180 A C -0.027 177.445 177.584 -0.186 0.000 1.338 180 A CA 0.183 52.018 52.037 -0.337 0.000 0.959 180 A CB -0.290 18.456 19.000 -0.423 0.000 1.094 180 A HN 0.503 nan 8.150 nan 0.000 0.569 181 D N 0.020 120.343 120.400 -0.128 0.000 3.079 181 D HA -0.147 4.493 4.640 -0.001 0.000 0.214 181 D C 0.220 176.468 176.300 -0.087 0.000 1.145 181 D CA 1.583 55.533 54.000 -0.083 0.000 0.958 181 D CB -1.168 39.595 40.800 -0.061 0.000 1.117 181 D HN 0.868 nan 8.370 nan 0.000 0.416 182 E N 1.201 121.331 120.200 -0.116 0.000 2.324 182 E HA 0.190 4.540 4.350 -0.001 0.000 0.271 182 E C -0.053 176.505 176.600 -0.070 0.000 1.028 182 E CA 0.314 56.658 56.400 -0.093 0.000 0.890 182 E CB 0.780 30.416 29.700 -0.107 0.000 1.004 182 E HN 0.280 nan 8.360 nan 0.000 0.431 183 E N 3.361 123.523 120.200 -0.062 0.000 2.214 183 E HA 0.536 4.886 4.350 -0.001 0.000 0.274 183 E C -0.229 176.332 176.600 -0.066 0.000 0.977 183 E CA -0.746 55.618 56.400 -0.061 0.000 0.827 183 E CB 1.689 31.355 29.700 -0.058 0.000 1.130 183 E HN 0.391 nan 8.360 nan 0.000 0.394 184 R N 0.820 121.274 120.500 -0.076 0.000 2.707 184 R HA 0.477 4.816 4.340 -0.001 0.000 0.272 184 R C -1.332 174.894 176.300 -0.124 0.000 1.011 184 R CA -0.903 55.141 56.100 -0.093 0.000 0.893 184 R CB 2.049 32.298 30.300 -0.085 0.000 1.233 184 R HN 0.254 nan 8.270 nan 0.000 0.464 185 V N 2.561 122.378 119.914 -0.163 0.000 2.472 185 V HA 0.517 4.636 4.120 -0.001 0.000 0.290 185 V C -0.087 175.822 176.094 -0.309 0.000 1.037 185 V CA -0.553 61.608 62.300 -0.231 0.000 0.908 185 V CB 1.645 33.313 31.823 -0.259 0.000 0.985 185 V HN 0.594 nan 8.190 nan 0.000 0.454 186 V N 0.726 120.428 119.914 -0.353 0.000 3.078 186 V HA 0.666 4.786 4.120 -0.001 0.000 0.311 186 V C -1.087 174.685 176.094 -0.537 0.000 1.138 186 V CA -1.347 60.704 62.300 -0.415 0.000 1.007 186 V CB 1.668 33.335 31.823 -0.260 0.000 1.045 186 V HN 0.809 nan 8.190 nan 0.000 0.432 187 W N 1.513 122.474 121.300 -0.565 0.000 2.202 187 W HA 0.663 5.323 4.660 -0.000 0.000 0.332 187 W C -0.084 176.084 176.519 -0.586 0.000 1.263 187 W CA -0.520 56.409 57.345 -0.693 0.000 1.223 187 W CB 0.784 29.394 29.460 -1.417 0.000 1.128 187 W HN 0.494 nan 8.180 nan 0.000 0.573 188 L N 3.718 124.941 121.223 -0.000 0.000 2.265 188 L HA 0.427 4.767 4.340 -0.001 0.000 0.288 188 L C 0.720 177.706 176.870 0.194 0.000 1.058 188 L CA -0.879 53.979 54.840 0.029 0.000 0.809 188 L CB 0.359 42.423 42.059 0.008 0.000 1.179 188 L HN 0.528 nan 8.230 nan 0.000 0.429 189 A N 2.307 125.267 122.820 0.233 0.000 2.531 189 A HA -0.014 4.306 4.320 -0.001 0.000 0.236 189 A C 1.022 178.674 177.584 0.113 0.000 1.062 189 A CA -0.275 51.924 52.037 0.271 0.000 0.760 189 A CB 0.121 19.199 19.000 0.129 0.000 0.995 189 A HN 0.844 nan 8.150 nan 0.000 0.501 190 D N 2.021 122.515 120.400 0.158 0.000 2.149 190 D HA -0.142 4.498 4.640 -0.001 0.000 0.194 190 D C -0.649 175.645 176.300 -0.009 0.000 1.001 190 D CA 2.138 56.196 54.000 0.097 0.000 0.849 190 D CB -1.397 39.491 40.800 0.147 0.000 0.939 190 D HN 0.448 nan 8.370 nan 0.000 0.449 191 P HA -0.058 nan 4.420 nan 0.000 0.221 191 P C 1.608 178.842 177.300 -0.110 0.000 1.145 191 P CA 0.650 63.661 63.100 -0.148 0.000 0.795 191 P CB -0.056 31.448 31.700 -0.327 0.000 0.775 192 L N -0.944 120.219 121.223 -0.100 0.000 2.240 192 L HA -0.001 4.339 4.340 -0.001 0.000 0.211 192 L C 1.911 178.746 176.870 -0.058 0.000 1.106 192 L CA 1.064 55.862 54.840 -0.070 0.000 0.793 192 L CB -0.553 41.472 42.059 -0.057 0.000 0.927 192 L HN 0.030 nan 8.230 nan 0.000 0.446 193 I N -3.322 117.213 120.570 -0.057 0.000 3.927 193 I HA 0.379 4.548 4.170 -0.001 0.000 0.332 193 I C 0.839 176.922 176.117 -0.057 0.000 1.485 193 I CA -0.674 60.581 61.300 -0.075 0.000 1.131 193 I CB -0.065 37.854 38.000 -0.135 0.000 1.092 193 I HN -0.095 nan 8.210 nan 0.000 0.410 194 A N 1.661 124.460 122.820 -0.035 0.000 2.548 194 A HA 0.066 4.385 4.320 -0.001 0.000 0.247 194 A C 1.278 178.850 177.584 -0.019 0.000 1.067 194 A CA 0.120 52.147 52.037 -0.018 0.000 0.757 194 A CB 0.034 19.027 19.000 -0.011 0.000 0.996 194 A HN 0.580 nan 8.150 nan 0.000 0.504 195 E N 1.326 121.519 120.200 -0.012 0.000 2.219 195 E HA -0.221 4.128 4.350 -0.001 0.000 0.198 195 E C 0.670 177.265 176.600 -0.008 0.000 0.998 195 E CA 1.425 57.819 56.400 -0.010 0.000 0.818 195 E CB 0.063 29.762 29.700 -0.001 0.000 0.741 195 E HN 0.926 nan 8.360 nan 0.000 0.477 196 D N 0.185 120.582 120.400 -0.005 0.000 2.325 196 D HA -0.034 4.606 4.640 -0.001 0.000 0.225 196 D C 0.290 176.586 176.300 -0.007 0.000 1.096 196 D CA -0.061 53.937 54.000 -0.004 0.000 0.844 196 D CB -0.205 40.596 40.800 0.001 0.000 0.925 196 D HN 0.079 nan 8.370 nan 0.000 0.513 197 L N 1.289 122.505 121.223 -0.012 0.000 2.410 197 L HA 0.248 4.588 4.340 -0.001 0.000 0.273 197 L C -1.900 174.963 176.870 -0.012 0.000 1.152 197 L CA -1.673 53.158 54.840 -0.014 0.000 0.855 197 L CB 0.192 42.239 42.059 -0.020 0.000 1.129 197 L HN -0.210 nan 8.230 nan 0.000 0.463 198 P HA 0.071 nan 4.420 nan 0.000 0.267 198 P C -1.364 175.929 177.300 -0.011 0.000 1.205 198 P CA -0.253 62.842 63.100 -0.009 0.000 0.765 198 P CB 0.475 32.170 31.700 -0.007 0.000 0.828 210 R N 2.859 123.357 120.500 -0.003 0.000 2.582 210 R HA 0.422 4.761 4.340 -0.001 0.000 0.271 210 R C -2.430 173.866 176.300 -0.006 0.000 1.078 210 R CA -1.684 54.414 56.100 -0.003 0.000 1.127 210 R CB -0.503 29.795 30.300 -0.003 0.000 1.038 210 R HN 0.396 nan 8.270 nan 0.000 0.500 211 P HA 0.038 nan 4.420 nan 0.000 0.264 211 P C -0.506 176.786 177.300 -0.013 0.000 1.193 211 P CA 0.263 63.356 63.100 -0.012 0.000 0.763 211 P CB 0.490 32.182 31.700 -0.013 0.000 0.810 212 R N 0.535 121.026 120.500 -0.016 0.000 2.766 212 R HA 0.498 4.838 4.340 -0.001 0.000 0.270 212 R C -0.654 175.633 176.300 -0.021 0.000 1.035 212 R CA -1.316 54.774 56.100 -0.016 0.000 0.911 212 R CB 1.106 31.398 30.300 -0.013 0.000 1.243 212 R HN 0.101 nan 8.270 nan 0.000 0.460 213 K N 1.292 121.679 120.400 -0.021 0.000 2.436 213 K HA 0.099 4.418 4.320 -0.001 0.000 0.275 213 K C -0.316 176.269 176.600 -0.025 0.000 0.999 213 K CA -0.101 56.170 56.287 -0.025 0.000 0.980 213 K CB 0.403 32.889 32.500 -0.023 0.000 0.919 213 K HN 0.422 nan 8.250 nan 0.000 0.484 214 L N 4.502 125.707 121.223 -0.030 0.000 2.439 214 L HA 0.222 4.562 4.340 -0.001 0.000 0.269 214 L C 0.676 177.531 176.870 -0.026 0.000 1.179 214 L CA 0.068 54.891 54.840 -0.029 0.000 0.828 214 L CB 0.511 42.549 42.059 -0.035 0.000 1.106 214 L HN 0.597 nan 8.230 nan 0.000 0.467 215 R N 1.926 122.412 120.500 -0.023 0.000 2.854 215 R HA 0.457 4.796 4.340 -0.001 0.000 0.271 215 R C -2.588 173.699 176.300 -0.021 0.000 0.994 215 R CA -2.122 53.965 56.100 -0.021 0.000 0.945 215 R CB 1.490 31.779 30.300 -0.017 0.000 1.194 215 R HN 0.290 nan 8.270 nan 0.000 0.476 216 P HA -0.026 nan 4.420 nan 0.000 0.264 216 P C 0.528 177.818 177.300 -0.017 0.000 1.183 216 P CA 1.111 64.198 63.100 -0.021 0.000 0.763 216 P CB 0.504 32.191 31.700 -0.021 0.000 0.807 217 G N 1.542 110.332 108.800 -0.016 0.000 2.195 217 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.246 217 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.246 217 G C -0.014 174.881 174.900 -0.009 0.000 0.984 217 G CA -0.322 44.771 45.100 -0.011 0.000 0.633 217 G HN 0.495 nan 8.290 nan 0.000 0.525 218 D N 1.053 121.447 120.400 -0.011 0.000 2.399 218 D HA 0.505 5.144 4.640 -0.001 0.000 0.241 218 D C 0.455 176.752 176.300 -0.004 0.000 1.133 218 D CA 0.492 54.487 54.000 -0.008 0.000 0.890 218 D CB 1.200 41.993 40.800 -0.012 0.000 1.201 218 D HN 0.123 nan 8.370 nan 0.000 0.432 219 S N 1.022 116.723 115.700 0.002 0.000 2.499 219 S HA 0.453 4.923 4.470 -0.001 0.000 0.279 219 S C -0.029 174.579 174.600 0.014 0.000 1.219 219 S CA -0.665 57.540 58.200 0.010 0.000 1.062 219 S CB 0.468 63.676 63.200 0.014 0.000 0.978 219 S HN 0.194 nan 8.310 nan 0.000 0.489 220 L N 3.310 124.545 121.223 0.019 0.000 2.346 220 L HA 0.522 4.861 4.340 -0.001 0.000 0.276 220 L C -0.550 176.357 176.870 0.062 0.000 1.006 220 L CA -1.000 53.858 54.840 0.029 0.000 0.817 220 L CB 1.494 43.557 42.059 0.006 0.000 1.272 220 L HN 0.454 nan 8.230 nan 0.000 0.421 221 L N 4.954 126.237 121.223 0.100 0.000 2.418 221 L HA 0.408 4.748 4.340 -0.001 0.000 0.274 221 L C -0.190 176.823 176.870 0.239 0.000 1.135 221 L CA 0.169 55.106 54.840 0.161 0.000 0.870 221 L CB 1.038 43.208 42.059 0.186 0.000 1.154 221 L HN 0.431 nan 8.230 nan 0.000 0.462 222 V N 1.512 121.552 119.914 0.210 0.000 2.914 222 V HA 0.676 4.795 4.120 -0.001 0.000 0.314 222 V C -1.092 175.170 176.094 0.281 0.000 1.084 222 V CA -0.778 61.638 62.300 0.194 0.000 0.963 222 V CB 1.994 33.857 31.823 0.067 0.000 1.025 222 V HN 0.752 nan 8.190 nan 0.000 0.432 223 D N 2.212 122.809 120.400 0.329 0.000 2.454 223 D HA 0.329 4.968 4.640 -0.001 0.000 0.247 223 D C 1.095 177.468 176.300 0.122 0.000 1.129 223 D CA 0.390 54.560 54.000 0.284 0.000 0.877 223 D CB 1.943 43.028 40.800 0.474 0.000 1.082 223 D HN 0.929 nan 8.370 nan 0.000 0.537 224 T N 1.007 115.600 114.554 0.066 0.000 3.035 224 T HA -0.050 4.299 4.350 -0.001 0.000 0.268 224 T C 1.402 176.072 174.700 -0.049 0.000 1.109 224 T CA 0.589 62.691 62.100 0.003 0.000 1.119 224 T CB 0.227 69.104 68.868 0.016 0.000 0.900 224 T HN 0.146 nan 8.240 nan 0.000 0.503 225 K N 1.691 122.061 120.400 -0.051 0.000 2.076 225 K HA 0.319 4.639 4.320 -0.001 0.000 0.204 225 K C 2.659 178.830 176.600 -0.716 0.000 1.051 225 K CA 1.205 57.406 56.287 -0.143 0.000 0.949 225 K CB -0.803 31.762 32.500 0.108 0.000 0.726 225 K HN 0.473 nan 8.250 nan 0.000 0.443 226 A N 0.599 123.009 122.820 -0.684 0.000 2.066 226 A HA 0.130 4.450 4.320 -0.001 0.000 0.218 226 A C 1.370 178.822 177.584 -0.220 0.000 1.157 226 A CA 1.345 52.885 52.037 -0.828 0.000 0.670 226 A CB -0.471 18.442 19.000 -0.144 0.000 0.804 226 A HN 0.424 nan 8.150 nan 0.000 0.453 227 G N -2.740 105.994 108.800 -0.110 0.000 2.171 227 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.238 227 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.238 227 G C -0.236 174.622 174.900 -0.070 0.000 1.039 227 G CA 0.394 45.449 45.100 -0.074 0.000 0.759 227 G HN 0.496 nan 8.290 nan 0.000 0.501 228 Y N -0.382 119.841 120.300 -0.127 0.000 2.536 228 Y HA 0.667 5.216 4.550 -0.000 0.000 0.347 228 Y C 0.342 175.910 175.900 -0.555 0.000 1.000 228 Y CA -0.101 57.801 58.100 -0.330 0.000 1.051 228 Y CB 2.297 40.430 38.460 -0.545 0.000 1.259 228 Y HN 0.562 nan 8.280 nan 0.000 0.468 229 A N 2.324 124.912 122.820 -0.386 0.000 2.317 229 A HA 0.663 4.983 4.320 -0.001 0.000 0.327 229 A C -1.061 176.277 177.584 -0.409 0.000 1.178 229 A CA -0.273 51.582 52.037 -0.304 0.000 0.817 229 A CB 0.258 19.178 19.000 -0.133 0.000 1.189 229 A HN 0.783 nan 8.150 nan 0.000 0.489 230 F N 0.054 120.068 119.950 0.107 0.000 2.699 230 F HA 0.354 4.881 4.527 -0.001 0.000 0.295 230 F C 0.806 176.570 175.800 -0.058 0.000 1.052 230 F CA 0.356 58.388 58.000 0.052 0.000 1.239 230 F CB 0.743 39.809 39.000 0.110 0.000 1.018 230 F HN 0.612 nan 8.300 nan 0.000 0.627 231 E N 0.419 120.711 120.200 0.153 0.000 2.354 231 E HA 0.264 4.613 4.350 -0.001 0.000 0.283 231 E C -1.102 175.523 176.600 0.043 0.000 0.938 231 E CA -0.773 55.666 56.400 0.065 0.000 0.777 231 E CB 1.891 31.641 29.700 0.084 0.000 1.222 231 E HN -0.049 nan 8.360 nan 0.000 0.423 232 R N 4.775 125.281 120.500 0.011 0.000 2.298 232 R HA 0.283 4.622 4.340 -0.001 0.000 0.310 232 R C -0.408 175.900 176.300 0.013 0.000 1.068 232 R CA -0.295 55.810 56.100 0.008 0.000 0.957 232 R CB 0.428 30.725 30.300 -0.005 0.000 1.003 232 R HN 0.373 nan 8.270 nan 0.000 0.454 233 I N 7.453 128.033 120.570 0.017 0.000 2.328 233 I HA 0.305 4.475 4.170 -0.001 0.000 0.287 233 I C -2.048 174.075 176.117 0.010 0.000 1.012 233 I CA -2.797 58.513 61.300 0.016 0.000 1.195 233 I CB 1.062 39.075 38.000 0.022 0.000 1.350 233 I HN 0.473 nan 8.210 nan 0.000 0.464 234 P HA 0.272 nan 4.420 nan 0.000 0.272 234 P C -0.575 176.728 177.300 0.005 0.000 1.223 234 P CA -0.385 62.717 63.100 0.004 0.000 0.784 234 P CB 0.935 32.636 31.700 0.002 0.000 0.923 235 K N 1.168 121.570 120.400 0.003 0.000 2.376 235 K HA 0.643 4.963 4.320 -0.001 0.000 0.257 235 K C -0.467 176.135 176.600 0.002 0.000 0.939 235 K CA -0.787 55.502 56.287 0.004 0.000 0.809 235 K CB 2.532 35.034 32.500 0.004 0.000 1.121 235 K HN 0.505 nan 8.250 nan 0.000 0.425 236 A N 2.664 125.485 122.820 0.002 0.000 2.386 236 A HA 0.144 4.464 4.320 -0.001 0.000 0.248 236 A C 0.037 177.621 177.584 0.001 0.000 1.082 236 A CA -0.321 51.717 52.037 0.001 0.000 0.789 236 A CB 0.225 19.226 19.000 0.001 0.000 1.025 236 A HN 0.599 nan 8.150 nan 0.000 0.490 237 E N 0.868 121.069 120.200 0.001 0.000 2.465 237 E HA -0.024 4.326 4.350 -0.001 0.000 0.260 237 E C 1.418 178.018 176.600 0.001 0.000 0.980 237 E CA 0.251 56.651 56.400 0.001 0.000 0.927 237 E CB 0.980 30.680 29.700 0.000 0.000 0.934 237 E HN 0.561 nan 8.360 nan 0.000 0.459 238 V N 4.432 124.346 119.914 0.001 0.000 2.380 238 V HA -0.307 3.813 4.120 -0.001 0.000 0.251 238 V C 1.846 177.940 176.094 0.001 0.000 1.063 238 V CA 2.360 64.661 62.300 0.001 0.000 1.055 238 V CB -0.199 31.625 31.823 0.001 0.000 0.657 238 V HN 0.637 nan 8.190 nan 0.000 0.455 239 E N -0.223 119.977 120.200 0.000 0.000 2.085 239 E HA -0.272 4.078 4.350 -0.001 0.000 0.194 239 E C 1.869 178.469 176.600 0.000 0.000 0.994 239 E CA 1.857 58.257 56.400 0.000 0.000 0.801 239 E CB -0.883 28.817 29.700 0.000 0.000 0.743 239 E HN 0.659 nan 8.360 nan 0.000 0.453 240 D N 1.110 121.510 120.400 0.000 0.000 2.117 240 D HA -0.033 4.607 4.640 -0.001 0.000 0.198 240 D C 2.358 178.658 176.300 0.000 0.000 0.982 240 D CA 0.602 54.602 54.000 0.000 0.000 0.828 240 D CB -0.268 40.533 40.800 0.000 0.000 0.967 240 D HN 0.168 nan 8.370 nan 0.000 0.464 241 L N 0.345 121.568 121.223 0.000 0.000 2.017 241 L HA -0.144 4.195 4.340 -0.001 0.000 0.208 241 L C 2.549 179.419 176.870 0.000 0.000 1.073 241 L CA 0.725 55.565 54.840 0.000 0.000 0.745 241 L CB -0.445 41.615 42.059 0.001 0.000 0.894 241 L HN -0.052 nan 8.230 nan 0.000 0.432 242 V N -0.287 119.627 119.914 0.000 0.000 2.358 242 V HA -0.267 3.853 4.120 -0.001 0.000 0.246 242 V C 2.388 178.482 176.094 0.000 0.000 1.047 242 V CA 1.314 63.614 62.300 0.000 0.000 1.035 242 V CB -0.297 31.526 31.823 0.000 0.000 0.658 242 V HN 0.268 nan 8.190 nan 0.000 0.452 243 L N 0.430 121.653 121.223 0.000 0.000 2.012 243 L HA -0.210 4.130 4.340 -0.001 0.000 0.210 243 L C 2.477 179.347 176.870 -0.000 0.000 1.073 243 L CA 2.426 57.266 54.840 0.000 0.000 0.748 243 L CB -0.775 41.284 42.059 0.000 0.000 0.891 243 L HN 0.473 nan 8.230 nan 0.000 0.431 244 E N -0.819 119.381 120.200 -0.000 0.000 2.110 244 E HA -0.302 4.047 4.350 -0.001 0.000 0.193 244 E C 2.108 178.708 176.600 -0.000 0.000 0.988 244 E CA 1.361 57.761 56.400 -0.000 0.000 0.804 244 E CB -0.134 29.566 29.700 -0.000 0.000 0.745 244 E HN 0.657 nan 8.360 nan 0.000 0.458 245 E N 0.151 120.351 120.200 -0.000 0.000 2.077 245 E HA -0.201 4.148 4.350 -0.001 0.000 0.193 245 E C 2.038 178.638 176.600 -0.000 0.000 0.989 245 E CA 1.292 57.691 56.400 -0.000 0.000 0.800 245 E CB -0.022 29.678 29.700 -0.000 0.000 0.746 245 E HN 0.352 nan 8.360 nan 0.000 0.452 246 L N 0.350 121.573 121.223 -0.000 0.000 2.249 246 L HA 0.101 4.440 4.340 -0.001 0.000 0.207 246 L C 1.123 177.993 176.870 -0.000 0.000 1.090 246 L CA -0.165 54.675 54.840 -0.000 0.000 0.802 246 L CB 0.251 42.310 42.059 -0.000 0.000 0.947 246 L HN -0.005 nan 8.230 nan 0.000 0.453 247 V N 0.000 119.914 119.914 -0.000 0.000 2.409 247 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 247 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 247 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 247 V HN 0.000 nan 8.190 nan 0.000 0.556