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 3lhb_1_I DATA FIRST_RESID 1 DATA SEQUENCE PIVDTGSVAP LSAAEKTKIR SAWAPVYSTY ETSGVDILVK FFTSTPAAQE DATA SEQUENCE FFPKFKGLTT ADELKKSADV RWHAERIINA VDDAVASMDD TEKMSMKLRN DATA SEQUENCE LSGKHAKSFQ VDPEYFKVLA AVIADTVAAG DAGFEKLMSM ICILLRSAY 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.310 177.300 0.017 0.000 1.155 1 P CA 0.000 63.115 63.100 0.025 0.000 0.800 1 P CB 0.000 31.714 31.700 0.024 0.000 0.726 2 I N 1.525 122.107 120.570 0.020 0.000 2.331 2 I HA 0.452 4.622 4.170 -0.000 0.000 0.292 2 I C 0.578 176.694 176.117 -0.003 0.000 0.998 2 I CA -0.962 60.341 61.300 0.006 0.000 1.267 2 I CB 1.651 39.660 38.000 0.016 0.000 1.386 2 I HN 0.240 nan 8.210 nan 0.000 0.476 3 V N 2.234 122.138 119.914 -0.017 0.000 2.881 3 V HA 0.614 4.734 4.120 -0.000 0.000 0.316 3 V C -0.343 175.733 176.094 -0.029 0.000 1.070 3 V CA -0.580 61.708 62.300 -0.020 0.000 0.976 3 V CB 1.954 33.764 31.823 -0.022 0.000 1.038 3 V HN 0.833 nan 8.190 nan 0.000 0.446 4 D N -0.110 120.273 120.400 -0.028 0.000 2.599 4 D HA 0.253 4.893 4.640 -0.000 0.000 0.249 4 D C 0.284 176.564 176.300 -0.033 0.000 1.313 4 D CA 0.485 54.466 54.000 -0.031 0.000 0.815 4 D CB 0.260 41.052 40.800 -0.014 0.000 1.077 4 D HN 0.945 nan 8.370 nan 0.000 0.492 5 T N -4.454 110.080 114.554 -0.032 0.000 2.843 5 T HA 0.662 5.012 4.350 -0.000 0.000 0.302 5 T C 0.701 175.384 174.700 -0.028 0.000 1.232 5 T CA -0.279 61.803 62.100 -0.029 0.000 1.009 5 T CB 2.042 70.894 68.868 -0.026 0.000 1.254 5 T HN 0.573 nan 8.240 nan 0.000 0.504 6 G N 1.042 109.827 108.800 -0.025 0.000 2.514 6 G HA2 0.122 4.082 3.960 -0.000 0.000 0.265 6 G HA3 0.122 4.082 3.960 -0.000 0.000 0.265 6 G C -0.015 174.868 174.900 -0.028 0.000 1.150 6 G CA 0.361 45.446 45.100 -0.024 0.000 0.959 6 G HN 1.890 nan 8.290 nan 0.000 0.556 7 S N -1.529 114.154 115.700 -0.029 0.000 2.570 7 S HA 0.748 5.218 4.470 -0.000 0.000 0.270 7 S C -0.662 173.918 174.600 -0.033 0.000 1.149 7 S CA 0.580 58.760 58.200 -0.033 0.000 0.837 7 S CB 1.552 64.734 63.200 -0.029 0.000 1.124 7 S HN 2.194 nan 8.310 nan 0.000 0.465 8 V N 1.120 121.011 119.914 -0.039 0.000 2.914 8 V HA 1.017 5.137 4.120 -0.000 0.000 0.314 8 V C 0.337 176.409 176.094 -0.037 0.000 1.084 8 V CA -0.687 61.590 62.300 -0.038 0.000 0.963 8 V CB 0.934 32.729 31.823 -0.046 0.000 1.025 8 V HN 1.285 nan 8.190 nan 0.000 0.432 9 A N 3.771 126.573 122.820 -0.031 0.000 2.448 9 A HA 0.637 4.957 4.320 -0.000 0.000 0.239 9 A C -2.074 175.490 177.584 -0.034 0.000 1.080 9 A CA -0.721 51.300 52.037 -0.028 0.000 0.779 9 A CB -0.899 18.089 19.000 -0.021 0.000 1.026 9 A HN 0.883 nan 8.150 nan 0.000 0.499 10 P HA 0.223 nan 4.420 nan 0.000 0.271 10 P C -0.730 176.550 177.300 -0.034 0.000 1.233 10 P CA -0.099 62.980 63.100 -0.036 0.000 0.789 10 P CB 0.314 31.996 31.700 -0.030 0.000 0.951 11 L N 1.044 122.243 121.223 -0.040 0.000 2.331 11 L HA 0.211 4.551 4.340 -0.000 0.000 0.278 11 L C 0.962 177.818 176.870 -0.023 0.000 1.106 11 L CA -0.260 54.559 54.840 -0.035 0.000 0.824 11 L CB 0.508 42.539 42.059 -0.047 0.000 1.142 11 L HN 0.460 nan 8.230 nan 0.000 0.443 12 S N 2.014 117.706 115.700 -0.013 0.000 2.617 12 S HA 0.360 4.830 4.470 -0.000 0.000 0.269 12 S C 1.155 175.753 174.600 -0.004 0.000 1.292 12 S CA -0.240 57.955 58.200 -0.008 0.000 1.010 12 S CB 1.720 64.918 63.200 -0.002 0.000 0.944 12 S HN 0.702 nan 8.310 nan 0.000 0.536 13 A N 2.366 125.185 122.820 -0.002 0.000 1.917 13 A HA -0.012 4.308 4.320 -0.000 0.000 0.219 13 A C 2.389 179.978 177.584 0.008 0.000 1.182 13 A CA 2.165 54.203 52.037 0.001 0.000 0.633 13 A CB -1.709 17.292 19.000 0.002 0.000 0.819 13 A HN 1.397 nan 8.150 nan 0.000 0.448 14 A N -0.381 122.445 122.820 0.010 0.000 1.877 14 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 14 A C 1.924 179.522 177.584 0.024 0.000 1.186 14 A CA 1.679 53.726 52.037 0.017 0.000 0.620 14 A CB -0.557 18.453 19.000 0.015 0.000 0.822 14 A HN 0.653 nan 8.150 nan 0.000 0.443 15 E N -0.105 120.108 120.200 0.021 0.000 2.110 15 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 15 E C 2.055 178.678 176.600 0.037 0.000 0.988 15 E CA 1.353 57.771 56.400 0.031 0.000 0.804 15 E CB -0.152 29.559 29.700 0.019 0.000 0.745 15 E HN 0.596 nan 8.360 nan 0.000 0.458 16 K N 0.194 120.605 120.400 0.020 0.000 2.057 16 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 16 K C 2.310 178.934 176.600 0.039 0.000 1.049 16 K CA 1.648 57.945 56.287 0.017 0.000 0.931 16 K CB -0.210 32.289 32.500 -0.001 0.000 0.714 16 K HN 0.059 nan 8.250 nan 0.000 0.440 17 T N 1.553 116.129 114.554 0.037 0.000 2.708 17 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 17 T C 1.808 176.545 174.700 0.062 0.000 1.037 17 T CA 1.052 63.179 62.100 0.045 0.000 1.146 17 T CB -0.043 68.846 68.868 0.035 0.000 0.865 17 T HN 0.080 nan 8.240 nan 0.000 0.435 18 K N 1.080 121.518 120.400 0.063 0.000 2.063 18 K HA 0.006 4.326 4.320 -0.000 0.000 0.208 18 K C 2.226 178.892 176.600 0.110 0.000 1.048 18 K CA 1.214 57.545 56.287 0.074 0.000 0.928 18 K CB -0.649 31.892 32.500 0.068 0.000 0.713 18 K HN 0.397 nan 8.250 nan 0.000 0.442 19 I N 0.514 121.169 120.570 0.143 0.000 2.179 19 I HA -0.300 3.870 4.170 -0.000 0.000 0.242 19 I C 2.512 178.769 176.117 0.232 0.000 1.088 19 I CA 1.204 62.644 61.300 0.234 0.000 1.357 19 I CB -0.232 37.897 38.000 0.216 0.000 1.051 19 I HN 0.146 nan 8.210 nan 0.000 0.409 20 R N 0.424 121.022 120.500 0.162 0.000 2.083 20 R HA -0.151 4.189 4.340 -0.000 0.000 0.237 20 R C 2.496 178.912 176.300 0.192 0.000 1.137 20 R CA 1.881 58.089 56.100 0.179 0.000 0.951 20 R CB -0.553 29.814 30.300 0.111 0.000 0.851 20 R HN 0.315 nan 8.270 nan 0.000 0.434 21 S N 0.842 116.621 115.700 0.133 0.000 2.356 21 S HA -0.147 4.323 4.470 -0.000 0.000 0.223 21 S C 2.130 176.788 174.600 0.097 0.000 1.032 21 S CA 1.331 59.590 58.200 0.099 0.000 1.005 21 S CB -0.221 63.020 63.200 0.067 0.000 0.867 21 S HN 0.502 nan 8.310 nan 0.000 0.449 22 A N 0.732 123.613 122.820 0.102 0.000 1.969 22 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 22 A C 1.836 179.479 177.584 0.098 0.000 1.169 22 A CA 0.856 52.925 52.037 0.052 0.000 0.635 22 A CB -0.757 18.232 19.000 -0.019 0.000 0.810 22 A HN 0.784 nan 8.150 nan 0.000 0.445 23 W N 0.688 121.991 121.300 0.005 0.000 2.407 23 W HA -0.089 4.571 4.660 -0.000 0.000 0.305 23 W C 2.302 178.883 176.519 0.104 0.000 1.196 23 W CA 1.422 58.804 57.345 0.062 0.000 1.311 23 W CB -0.307 29.233 29.460 0.134 0.000 1.135 23 W HN 0.432 nan 8.180 nan 0.000 0.514 24 A N 1.799 124.692 122.820 0.122 0.000 1.894 24 A HA -0.291 4.029 4.320 -0.000 0.000 0.220 24 A C -0.228 177.321 177.584 -0.058 0.000 1.237 24 A CA 2.860 54.925 52.037 0.046 0.000 0.660 24 A CB -2.311 16.746 19.000 0.096 0.000 0.835 24 A HN 0.268 nan 8.150 nan 0.000 0.461 25 P HA -0.108 nan 4.420 nan 0.000 0.215 25 P C 1.643 178.851 177.300 -0.153 0.000 1.157 25 P CA 1.572 64.621 63.100 -0.084 0.000 0.868 25 P CB -0.165 31.497 31.700 -0.062 0.000 0.788 26 V N -1.463 118.306 119.914 -0.241 0.000 2.295 26 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 26 V C 2.319 178.184 176.094 -0.381 0.000 1.049 26 V CA 1.734 63.841 62.300 -0.322 0.000 1.024 26 V CB -1.405 30.166 31.823 -0.420 0.000 0.648 26 V HN 0.046 nan 8.190 nan 0.000 0.447 27 Y N 1.321 121.200 120.300 -0.701 0.000 2.293 27 Y HA -0.181 4.369 4.550 -0.000 0.000 0.291 27 Y C 2.713 178.569 175.900 -0.073 0.000 1.137 27 Y CA 1.254 59.081 58.100 -0.454 0.000 1.202 27 Y CB -0.360 37.779 38.460 -0.536 0.000 0.990 27 Y HN 0.210 nan 8.280 nan 0.000 0.537 28 S N -0.784 114.808 115.700 -0.181 0.000 2.387 28 S HA -0.192 4.278 4.470 -0.000 0.000 0.230 28 S C 1.297 175.760 174.600 -0.229 0.000 1.035 28 S CA 1.831 59.934 58.200 -0.160 0.000 1.014 28 S CB -0.731 62.415 63.200 -0.089 0.000 0.836 28 S HN 0.663 nan 8.310 nan 0.000 0.466 29 T N -0.719 113.696 114.554 -0.233 0.000 3.393 29 T HA 0.340 4.690 4.350 -0.000 0.000 0.255 29 T C 0.895 175.434 174.700 -0.268 0.000 1.008 29 T CA -0.681 61.261 62.100 -0.262 0.000 1.053 29 T CB -0.535 68.228 68.868 -0.175 0.000 1.120 29 T HN 0.466 nan 8.240 nan 0.000 0.538 30 Y N 2.090 122.207 120.300 -0.305 0.000 2.193 30 Y HA -0.198 4.352 4.550 -0.000 0.000 0.285 30 Y C 2.076 177.927 175.900 -0.082 0.000 1.166 30 Y CA 1.583 59.556 58.100 -0.211 0.000 1.181 30 Y CB -0.626 37.668 38.460 -0.278 0.000 0.976 30 Y HN 0.401 nan 8.280 nan 0.000 0.520 31 E N 0.019 119.926 120.200 -0.488 0.000 2.268 31 E HA -0.113 4.237 4.350 -0.000 0.000 0.195 31 E C 1.477 178.022 176.600 -0.092 0.000 0.995 31 E CA 1.568 57.844 56.400 -0.206 0.000 0.836 31 E CB -0.859 28.667 29.700 -0.290 0.000 0.763 31 E HN 0.619 nan 8.360 nan 0.000 0.491 32 T N 1.057 115.538 114.554 -0.121 0.000 2.866 32 T HA -0.009 4.341 4.350 -0.000 0.000 0.250 32 T C 2.192 176.872 174.700 -0.032 0.000 1.033 32 T CA 1.058 63.114 62.100 -0.073 0.000 1.145 32 T CB -0.138 68.676 68.868 -0.089 0.000 0.866 32 T HN 0.154 nan 8.240 nan 0.000 0.434 33 S N 1.602 117.281 115.700 -0.036 0.000 2.353 33 S HA -0.096 4.374 4.470 -0.000 0.000 0.222 33 S C 2.457 177.086 174.600 0.049 0.000 1.035 33 S CA 1.368 59.564 58.200 -0.006 0.000 1.025 33 S CB -1.107 62.070 63.200 -0.037 0.000 0.902 33 S HN 0.619 nan 8.310 nan 0.000 0.440 34 G N 1.446 110.301 108.800 0.090 0.000 2.440 34 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.218 34 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.218 34 G C 1.462 176.421 174.900 0.098 0.000 1.154 34 G CA 1.147 46.328 45.100 0.135 0.000 0.767 34 G HN 0.432 nan 8.290 nan 0.000 0.552 35 V N 1.233 121.186 119.914 0.065 0.000 2.358 35 V HA -0.144 3.976 4.120 -0.000 0.000 0.246 35 V C 2.578 178.689 176.094 0.029 0.000 1.047 35 V CA 2.102 64.422 62.300 0.034 0.000 1.035 35 V CB -0.406 31.419 31.823 0.005 0.000 0.658 35 V HN 0.265 nan 8.190 nan 0.000 0.452 36 D N 0.132 120.549 120.400 0.029 0.000 2.123 36 D HA -0.136 4.504 4.640 -0.000 0.000 0.196 36 D C 2.093 178.434 176.300 0.068 0.000 0.992 36 D CA 1.433 55.453 54.000 0.034 0.000 0.833 36 D CB -0.188 40.625 40.800 0.023 0.000 0.954 36 D HN 0.395 nan 8.370 nan 0.000 0.455 37 I N 0.310 120.932 120.570 0.087 0.000 2.179 37 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 37 I C 2.389 178.602 176.117 0.160 0.000 1.088 37 I CA 0.575 61.950 61.300 0.124 0.000 1.357 37 I CB -0.152 37.929 38.000 0.135 0.000 1.051 37 I HN 0.014 nan 8.210 nan 0.000 0.409 38 L N 0.401 121.704 121.223 0.134 0.000 2.056 38 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 38 L C 2.363 179.343 176.870 0.184 0.000 1.078 38 L CA 1.677 56.614 54.840 0.162 0.000 0.749 38 L CB -0.419 41.689 42.059 0.082 0.000 0.901 38 L HN -0.039 nan 8.230 nan 0.000 0.433 39 V N -0.126 119.842 119.914 0.091 0.000 2.295 39 V HA -0.322 3.798 4.120 -0.000 0.000 0.246 39 V C 2.646 178.818 176.094 0.131 0.000 1.049 39 V CA 2.131 64.471 62.300 0.067 0.000 1.024 39 V CB -0.682 31.142 31.823 0.002 0.000 0.648 39 V HN 0.509 nan 8.190 nan 0.000 0.447 40 K N -0.524 119.952 120.400 0.127 0.000 2.032 40 K HA -0.253 4.067 4.320 -0.000 0.000 0.209 40 K C 2.145 178.835 176.600 0.150 0.000 1.048 40 K CA 2.203 58.562 56.287 0.120 0.000 0.927 40 K CB -0.342 32.228 32.500 0.117 0.000 0.712 40 K HN 0.415 nan 8.250 nan 0.000 0.441 41 F N 0.696 120.697 119.950 0.085 0.000 2.075 41 F HA -0.211 4.316 4.527 -0.000 0.000 0.297 41 F C 1.923 177.772 175.800 0.082 0.000 1.113 41 F CA 1.557 59.612 58.000 0.091 0.000 1.218 41 F CB -0.762 38.308 39.000 0.116 0.000 0.984 41 F HN 0.071 nan 8.300 nan 0.000 0.472 42 F N 1.650 121.461 119.950 -0.231 0.000 2.065 42 F HA -0.260 4.267 4.527 -0.000 0.000 0.298 42 F C 2.824 178.442 175.800 -0.303 0.000 1.112 42 F CA 2.885 60.654 58.000 -0.385 0.000 1.212 42 F CB -1.004 37.867 39.000 -0.216 0.000 0.975 42 F HN 0.190 nan 8.300 nan 0.000 0.476 43 T N -2.467 112.078 114.554 -0.014 0.000 2.821 43 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 43 T C 1.950 176.551 174.700 -0.165 0.000 1.046 43 T CA 1.231 63.284 62.100 -0.078 0.000 1.139 43 T CB -1.071 67.815 68.868 0.030 0.000 0.871 43 T HN 0.362 nan 8.240 nan 0.000 0.454 44 S N 0.406 116.012 115.700 -0.155 0.000 2.593 44 S HA 0.175 4.645 4.470 -0.000 0.000 0.217 44 S C 0.479 174.956 174.600 -0.204 0.000 0.966 44 S CA -0.376 57.744 58.200 -0.133 0.000 0.914 44 S CB -0.304 62.867 63.200 -0.050 0.000 0.776 44 S HN 0.474 nan 8.310 nan 0.000 0.523 45 T N 3.022 117.349 114.554 -0.378 0.000 3.418 45 T HA 0.363 4.713 4.350 -0.000 0.000 0.315 45 T C -2.459 171.966 174.700 -0.458 0.000 1.447 45 T CA -0.984 60.875 62.100 -0.401 0.000 1.641 45 T CB 1.437 69.963 68.868 -0.570 0.000 0.904 45 T HN -0.037 nan 8.240 nan 0.000 0.640 46 P HA -0.166 nan 4.420 nan 0.000 0.217 46 P C 1.722 178.870 177.300 -0.253 0.000 1.151 46 P CA 1.019 63.933 63.100 -0.310 0.000 0.849 46 P CB 0.168 31.756 31.700 -0.187 0.000 0.787 47 A N -0.176 122.548 122.820 -0.160 0.000 1.940 47 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 47 A C 2.276 179.779 177.584 -0.135 0.000 1.176 47 A CA 2.166 54.168 52.037 -0.059 0.000 0.631 47 A CB -1.534 17.540 19.000 0.124 0.000 0.814 47 A HN 0.235 nan 8.150 nan 0.000 0.446 48 A N -1.013 121.577 122.820 -0.383 0.000 2.067 48 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 48 A C 1.957 179.592 177.584 0.085 0.000 1.156 48 A CA 1.084 52.902 52.037 -0.364 0.000 0.683 48 A CB -0.428 18.203 19.000 -0.615 0.000 0.808 48 A HN 0.645 nan 8.150 nan 0.000 0.455 49 Q N 0.229 119.927 119.800 -0.170 0.000 2.217 49 Q HA -0.271 4.069 4.340 -0.000 0.000 0.209 49 Q C 1.813 177.915 176.000 0.169 0.000 0.988 49 Q CA 1.801 57.540 55.803 -0.107 0.000 0.878 49 Q CB -0.357 28.058 28.738 -0.538 0.000 0.909 49 Q HN 0.984 nan 8.270 nan 0.000 0.424 50 E N -0.095 120.058 120.200 -0.077 0.000 2.338 50 E HA -0.162 4.188 4.350 -0.000 0.000 0.197 50 E C 0.896 177.326 176.600 -0.283 0.000 1.007 50 E CA 0.693 56.965 56.400 -0.213 0.000 0.849 50 E CB -0.208 29.250 29.700 -0.402 0.000 0.774 50 E HN 0.342 nan 8.360 nan 0.000 0.506 51 F N 0.098 120.075 119.950 0.046 0.000 2.811 51 F HA 0.208 4.735 4.527 -0.000 0.000 0.301 51 F C 0.085 175.685 175.800 -0.333 0.000 1.151 51 F CA 0.064 57.981 58.000 -0.139 0.000 1.412 51 F CB 0.157 39.013 39.000 -0.240 0.000 1.113 51 F HN -0.088 nan 8.300 nan 0.000 0.579 52 F N 0.261 120.237 119.950 0.044 0.000 2.389 52 F HA 0.362 4.889 4.527 -0.000 0.000 0.327 52 F C -1.752 173.967 175.800 -0.134 0.000 1.204 52 F CA -2.594 55.276 58.000 -0.218 0.000 1.209 52 F CB 0.295 38.937 39.000 -0.596 0.000 1.460 52 F HN -0.173 nan 8.300 nan 0.000 0.537 53 P HA -0.221 nan 4.420 nan 0.000 0.216 53 P C 1.128 178.511 177.300 0.137 0.000 1.154 53 P CA 1.718 64.868 63.100 0.083 0.000 0.865 53 P CB 0.181 31.909 31.700 0.046 0.000 0.789 54 K N -1.978 118.512 120.400 0.150 0.000 2.515 54 K HA -0.023 4.297 4.320 -0.000 0.000 0.196 54 K C 0.925 177.813 176.600 0.480 0.000 1.038 54 K CA 0.726 57.172 56.287 0.265 0.000 0.967 54 K CB -0.298 32.367 32.500 0.276 0.000 0.780 54 K HN 0.183 nan 8.250 nan 0.000 0.483 55 F N 1.519 121.533 119.950 0.107 0.000 2.727 55 F HA 0.160 4.687 4.527 -0.000 0.000 0.302 55 F C 0.376 176.219 175.800 0.071 0.000 1.097 55 F CA -0.729 57.278 58.000 0.011 0.000 1.330 55 F CB -0.319 38.575 39.000 -0.176 0.000 1.084 55 F HN -0.258 nan 8.300 nan 0.000 0.578 56 K N 0.566 121.136 120.400 0.283 0.000 2.466 56 K HA 0.251 4.571 4.320 -0.000 0.000 0.278 56 K C 1.237 177.919 176.600 0.136 0.000 1.048 56 K CA 1.070 57.472 56.287 0.192 0.000 1.088 56 K CB -0.069 32.511 32.500 0.134 0.000 0.884 56 K HN 0.401 nan 8.250 nan 0.000 0.478 57 G N 2.076 110.948 108.800 0.120 0.000 2.424 57 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.207 57 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.207 57 G C -0.272 174.667 174.900 0.065 0.000 1.061 57 G CA -0.728 44.418 45.100 0.076 0.000 0.657 57 G HN 0.364 nan 8.290 nan 0.000 0.508 58 L N 2.913 124.174 121.223 0.063 0.000 2.410 58 L HA 0.499 4.839 4.340 -0.000 0.000 0.273 58 L C 1.735 178.665 176.870 0.099 0.000 1.152 58 L CA 1.763 56.612 54.840 0.016 0.000 0.855 58 L CB 0.392 42.382 42.059 -0.116 0.000 1.129 58 L HN 0.639 nan 8.230 nan 0.000 0.463 59 T N -2.615 111.982 114.554 0.072 0.000 3.057 59 T HA 0.072 4.422 4.350 -0.000 0.000 0.254 59 T C 0.768 175.513 174.700 0.075 0.000 0.965 59 T CA 0.284 62.446 62.100 0.103 0.000 0.978 59 T CB 0.293 69.197 68.868 0.060 0.000 1.169 59 T HN 0.540 nan 8.240 nan 0.000 0.489 60 T N -0.038 114.533 114.554 0.030 0.000 2.934 60 T HA 0.769 5.119 4.350 -0.000 0.000 0.283 60 T C 1.684 176.380 174.700 -0.006 0.000 1.005 60 T CA -0.176 61.932 62.100 0.013 0.000 1.041 60 T CB 1.528 70.396 68.868 -0.000 0.000 1.042 60 T HN 0.256 nan 8.240 nan 0.000 0.505 61 A N 1.516 124.334 122.820 -0.004 0.000 1.948 61 A HA -0.133 4.187 4.320 -0.000 0.000 0.220 61 A C 1.922 179.479 177.584 -0.045 0.000 1.177 61 A CA 2.041 54.065 52.037 -0.022 0.000 0.636 61 A CB -1.132 17.862 19.000 -0.010 0.000 0.815 61 A HN 0.907 nan 8.150 nan 0.000 0.449 62 D N -0.412 119.966 120.400 -0.036 0.000 2.117 62 D HA -0.108 4.532 4.640 -0.000 0.000 0.197 62 D C 2.007 178.272 176.300 -0.058 0.000 0.987 62 D CA 1.502 55.477 54.000 -0.042 0.000 0.829 62 D CB -0.354 40.428 40.800 -0.029 0.000 0.961 62 D HN 0.673 nan 8.370 nan 0.000 0.460 63 E N 0.087 120.252 120.200 -0.059 0.000 2.051 63 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 63 E C 2.335 178.857 176.600 -0.129 0.000 0.991 63 E CA 0.510 56.866 56.400 -0.074 0.000 0.799 63 E CB -0.103 29.562 29.700 -0.057 0.000 0.748 63 E HN 0.258 nan 8.360 nan 0.000 0.449 64 L N 1.032 122.154 121.223 -0.168 0.000 1.994 64 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 64 L C 2.381 179.110 176.870 -0.236 0.000 1.071 64 L CA 1.399 56.066 54.840 -0.289 0.000 0.745 64 L CB -0.388 41.484 42.059 -0.313 0.000 0.892 64 L HN 0.027 nan 8.230 nan 0.000 0.431 65 K N 0.138 120.449 120.400 -0.148 0.000 2.281 65 K HA -0.171 4.149 4.320 -0.000 0.000 0.203 65 K C 1.835 178.381 176.600 -0.089 0.000 1.046 65 K CA 1.112 57.336 56.287 -0.105 0.000 0.938 65 K CB -0.046 32.412 32.500 -0.070 0.000 0.737 65 K HN 0.315 nan 8.250 nan 0.000 0.458 66 K N 0.389 120.734 120.400 -0.092 0.000 2.393 66 K HA 0.049 4.369 4.320 -0.000 0.000 0.193 66 K C 0.560 177.116 176.600 -0.075 0.000 1.026 66 K CA -0.077 56.168 56.287 -0.070 0.000 1.064 66 K CB 0.621 33.086 32.500 -0.058 0.000 0.833 66 K HN -0.109 nan 8.250 nan 0.000 0.521 67 S N 0.527 116.158 115.700 -0.114 0.000 2.474 67 S HA 0.279 4.749 4.470 -0.000 0.000 0.276 67 S C 1.076 175.637 174.600 -0.064 0.000 1.227 67 S CA -0.460 57.673 58.200 -0.111 0.000 1.050 67 S CB 1.198 64.274 63.200 -0.206 0.000 0.939 67 S HN 0.308 nan 8.310 nan 0.000 0.490 68 A N 4.661 127.471 122.820 -0.015 0.000 1.972 68 A HA -0.071 4.249 4.320 -0.000 0.000 0.219 68 A C 1.778 179.429 177.584 0.111 0.000 1.169 68 A CA 1.672 53.729 52.037 0.033 0.000 0.635 68 A CB -0.552 18.456 19.000 0.014 0.000 0.810 68 A HN 0.847 nan 8.150 nan 0.000 0.446 69 D N -0.183 120.277 120.400 0.100 0.000 2.117 69 D HA -0.103 4.537 4.640 -0.000 0.000 0.197 69 D C 2.095 178.547 176.300 0.253 0.000 0.987 69 D CA 1.494 55.626 54.000 0.219 0.000 0.829 69 D CB -0.437 40.495 40.800 0.219 0.000 0.961 69 D HN 0.238 nan 8.370 nan 0.000 0.460 70 V N 0.948 120.829 119.914 -0.056 0.000 2.295 70 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 70 V C 2.521 178.651 176.094 0.059 0.000 1.049 70 V CA 1.491 63.653 62.300 -0.229 0.000 1.024 70 V CB -0.375 31.073 31.823 -0.625 0.000 0.648 70 V HN 0.104 nan 8.190 nan 0.000 0.447 71 R N -1.225 119.321 120.500 0.077 0.000 2.081 71 R HA -0.207 4.133 4.340 -0.000 0.000 0.235 71 R C 2.264 178.750 176.300 0.310 0.000 1.131 71 R CA 2.107 58.297 56.100 0.149 0.000 0.960 71 R CB -0.381 29.985 30.300 0.110 0.000 0.856 71 R HN 0.733 nan 8.270 nan 0.000 0.436 72 W N 0.667 122.038 121.300 0.119 0.000 2.358 72 W HA -0.251 4.409 4.660 -0.000 0.000 0.303 72 W C 1.910 178.562 176.519 0.222 0.000 1.208 72 W CA 1.499 58.931 57.345 0.146 0.000 1.274 72 W CB -0.244 29.281 29.460 0.108 0.000 1.138 72 W HN 0.305 nan 8.180 nan 0.000 0.515 73 H N -0.109 119.013 119.070 0.087 0.000 2.321 73 H HA -0.144 4.412 4.556 -0.000 0.000 0.300 73 H C 2.373 177.715 175.328 0.023 0.000 1.087 73 H CA 1.665 57.704 56.048 -0.015 0.000 1.319 73 H CB -0.072 29.830 29.762 0.234 0.000 1.379 73 H HN 0.138 nan 8.280 nan 0.000 0.501 74 A N 0.821 123.774 122.820 0.221 0.000 1.902 74 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 74 A C 2.140 179.821 177.584 0.161 0.000 1.181 74 A CA 1.826 53.950 52.037 0.146 0.000 0.623 74 A CB -0.409 18.664 19.000 0.122 0.000 0.818 74 A HN 0.603 nan 8.150 nan 0.000 0.443 75 E N -0.703 119.606 120.200 0.182 0.000 2.150 75 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 75 E C 2.294 178.929 176.600 0.058 0.000 0.985 75 E CA 1.121 57.662 56.400 0.235 0.000 0.814 75 E CB -0.098 29.841 29.700 0.398 0.000 0.752 75 E HN 0.541 nan 8.360 nan 0.000 0.466 76 R N 0.309 120.721 120.500 -0.147 0.000 2.073 76 R HA -0.036 4.304 4.340 -0.000 0.000 0.229 76 R C 2.299 178.586 176.300 -0.022 0.000 1.120 76 R CA 0.978 56.947 56.100 -0.219 0.000 0.967 76 R CB -0.168 29.864 30.300 -0.446 0.000 0.862 76 R HN 0.158 nan 8.270 nan 0.000 0.436 77 I N 0.122 120.733 120.570 0.070 0.000 2.142 77 I HA -0.278 3.892 4.170 -0.000 0.000 0.240 77 I C 2.207 178.399 176.117 0.125 0.000 1.078 77 I CA 1.061 62.428 61.300 0.112 0.000 1.343 77 I CB -0.267 37.811 38.000 0.131 0.000 1.046 77 I HN 0.122 nan 8.210 nan 0.000 0.405 78 I N 1.259 121.935 120.570 0.177 0.000 2.264 78 I HA -0.324 3.846 4.170 -0.000 0.000 0.248 78 I C 2.148 178.436 176.117 0.285 0.000 1.111 78 I CA 1.770 63.243 61.300 0.288 0.000 1.382 78 I CB -0.581 37.616 38.000 0.328 0.000 1.060 78 I HN 0.234 nan 8.210 nan 0.000 0.418 79 N N 0.192 118.977 118.700 0.141 0.000 2.331 79 N HA -0.027 4.713 4.740 -0.000 0.000 0.180 79 N C 1.817 177.336 175.510 0.015 0.000 1.019 79 N CA 1.090 54.181 53.050 0.069 0.000 0.881 79 N CB 0.000 38.476 38.487 -0.019 0.000 0.972 79 N HN 0.469 nan 8.380 nan 0.000 0.435 80 A N 0.685 123.514 122.820 0.016 0.000 1.930 80 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 80 A C 2.427 179.964 177.584 -0.079 0.000 1.175 80 A CA 0.922 52.943 52.037 -0.026 0.000 0.627 80 A CB -0.513 18.484 19.000 -0.005 0.000 0.815 80 A HN 0.075 nan 8.150 nan 0.000 0.443 81 V N 0.528 120.408 119.914 -0.057 0.000 2.427 81 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 81 V C 2.304 178.185 176.094 -0.356 0.000 1.051 81 V CA 2.366 64.549 62.300 -0.195 0.000 1.048 81 V CB -0.792 30.962 31.823 -0.115 0.000 0.666 81 V HN 0.723 nan 8.190 nan 0.000 0.456 82 D N 0.246 120.555 120.400 -0.152 0.000 2.117 82 D HA -0.211 4.429 4.640 -0.000 0.000 0.197 82 D C 1.750 177.887 176.300 -0.272 0.000 0.987 82 D CA 1.407 55.274 54.000 -0.223 0.000 0.829 82 D CB -0.115 40.539 40.800 -0.244 0.000 0.961 82 D HN 0.381 nan 8.370 nan 0.000 0.460 83 D N -0.248 120.040 120.400 -0.188 0.000 2.144 83 D HA -0.117 4.523 4.640 -0.000 0.000 0.199 83 D C 1.978 178.171 176.300 -0.178 0.000 0.984 83 D CA 1.293 55.203 54.000 -0.151 0.000 0.834 83 D CB -0.433 40.306 40.800 -0.101 0.000 0.955 83 D HN 0.349 nan 8.370 nan 0.000 0.465 84 A N 0.561 123.246 122.820 -0.225 0.000 1.898 84 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 84 A C 2.543 179.963 177.584 -0.273 0.000 1.181 84 A CA 1.078 52.971 52.037 -0.239 0.000 0.620 84 A CB -0.703 18.132 19.000 -0.274 0.000 0.819 84 A HN 0.135 nan 8.150 nan 0.000 0.442 85 V N -0.035 119.650 119.914 -0.382 0.000 2.295 85 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 85 V C 3.010 178.975 176.094 -0.215 0.000 1.049 85 V CA 1.990 64.064 62.300 -0.376 0.000 1.024 85 V CB -1.205 30.230 31.823 -0.646 0.000 0.648 85 V HN 0.600 nan 8.190 nan 0.000 0.447 86 A N -0.809 121.899 122.820 -0.187 0.000 2.067 86 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 86 A C 2.182 179.712 177.584 -0.090 0.000 1.158 86 A CA 1.798 53.770 52.037 -0.108 0.000 0.661 86 A CB -0.329 18.614 19.000 -0.094 0.000 0.801 86 A HN 0.513 nan 8.150 nan 0.000 0.452 87 S N -0.629 115.005 115.700 -0.111 0.000 2.572 87 S HA 0.202 4.672 4.470 -0.000 0.000 0.228 87 S C 1.350 175.896 174.600 -0.091 0.000 0.963 87 S CA -0.193 57.953 58.200 -0.090 0.000 0.939 87 S CB -0.175 62.970 63.200 -0.091 0.000 0.804 87 S HN 0.553 nan 8.310 nan 0.000 0.480 88 M N 1.324 120.864 119.600 -0.101 0.000 2.260 88 M HA -0.159 4.321 4.480 -0.000 0.000 0.261 88 M C 0.955 177.215 176.300 -0.067 0.000 1.066 88 M CA 1.315 56.559 55.300 -0.093 0.000 1.082 88 M CB -0.336 32.209 32.600 -0.092 0.000 1.388 88 M HN 0.180 nan 8.290 nan 0.000 0.419 89 D N -0.436 119.932 120.400 -0.053 0.000 2.333 89 D HA -0.030 4.610 4.640 -0.000 0.000 0.208 89 D C 0.236 176.512 176.300 -0.039 0.000 0.984 89 D CA 0.831 54.807 54.000 -0.040 0.000 0.873 89 D CB 0.031 40.814 40.800 -0.029 0.000 0.935 89 D HN 0.225 nan 8.370 nan 0.000 0.521 90 D N 0.297 120.669 120.400 -0.046 0.000 2.456 90 D HA 0.043 4.683 4.640 -0.000 0.000 0.287 90 D C 1.035 177.303 176.300 -0.053 0.000 1.186 90 D CA -0.141 53.833 54.000 -0.043 0.000 0.916 90 D CB 0.616 41.392 40.800 -0.039 0.000 1.029 90 D HN -0.267 nan 8.370 nan 0.000 0.498 91 T N 0.954 115.476 114.554 -0.053 0.000 2.849 91 T HA -0.196 4.154 4.350 -0.000 0.000 0.270 91 T C 1.457 176.123 174.700 -0.056 0.000 1.066 91 T CA 1.680 63.744 62.100 -0.060 0.000 1.130 91 T CB 0.114 68.948 68.868 -0.056 0.000 0.864 91 T HN 0.498 nan 8.240 nan 0.000 0.481 92 E N 0.156 120.328 120.200 -0.047 0.000 2.047 92 E HA -0.162 4.187 4.350 -0.000 0.000 0.191 92 E C 2.295 178.868 176.600 -0.045 0.000 0.987 92 E CA 1.150 57.525 56.400 -0.042 0.000 0.799 92 E CB -0.162 29.517 29.700 -0.034 0.000 0.752 92 E HN 0.451 nan 8.360 nan 0.000 0.449 93 K N 0.341 120.714 120.400 -0.045 0.000 2.057 93 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 93 K C 2.337 178.903 176.600 -0.057 0.000 1.050 93 K CA 1.414 57.674 56.287 -0.046 0.000 0.935 93 K CB -0.176 32.298 32.500 -0.043 0.000 0.715 93 K HN 0.205 nan 8.250 nan 0.000 0.439 94 M N 0.609 120.168 119.600 -0.069 0.000 2.108 94 M HA -0.204 4.276 4.480 -0.000 0.000 0.261 94 M C 1.874 178.123 176.300 -0.084 0.000 1.066 94 M CA 1.831 57.079 55.300 -0.086 0.000 1.107 94 M CB -0.046 32.493 32.600 -0.101 0.000 1.356 94 M HN 0.122 nan 8.290 nan 0.000 0.406 95 S N 0.678 116.333 115.700 -0.074 0.000 2.348 95 S HA -0.163 4.307 4.470 -0.000 0.000 0.221 95 S C 1.797 176.359 174.600 -0.063 0.000 1.033 95 S CA 1.732 59.890 58.200 -0.071 0.000 1.010 95 S CB -0.346 62.818 63.200 -0.060 0.000 0.891 95 S HN 0.527 nan 8.310 nan 0.000 0.442 96 M N 1.018 120.586 119.600 -0.053 0.000 2.073 96 M HA -0.209 4.271 4.480 -0.000 0.000 0.258 96 M C 2.360 178.632 176.300 -0.046 0.000 1.070 96 M CA 1.612 56.885 55.300 -0.045 0.000 1.103 96 M CB -0.484 32.093 32.600 -0.038 0.000 1.321 96 M HN 0.192 nan 8.290 nan 0.000 0.405 97 K N 0.601 120.971 120.400 -0.050 0.000 2.057 97 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 97 K C 1.792 178.360 176.600 -0.053 0.000 1.049 97 K CA 1.219 57.478 56.287 -0.046 0.000 0.931 97 K CB -0.103 32.366 32.500 -0.050 0.000 0.714 97 K HN 0.270 nan 8.250 nan 0.000 0.440 98 L N 0.056 121.235 121.223 -0.074 0.000 2.156 98 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 98 L C 2.461 179.280 176.870 -0.085 0.000 1.095 98 L CA 0.863 55.647 54.840 -0.094 0.000 0.770 98 L CB -0.231 41.750 42.059 -0.129 0.000 0.914 98 L HN 0.136 nan 8.230 nan 0.000 0.439 99 R N -0.021 120.437 120.500 -0.070 0.000 2.092 99 R HA -0.174 4.166 4.340 -0.000 0.000 0.231 99 R C 2.033 178.302 176.300 -0.052 0.000 1.119 99 R CA 1.706 57.770 56.100 -0.060 0.000 0.970 99 R CB -0.388 29.880 30.300 -0.053 0.000 0.864 99 R HN 0.357 nan 8.270 nan 0.000 0.440 100 N N 0.641 119.314 118.700 -0.044 0.000 2.084 100 N HA -0.180 4.560 4.740 -0.000 0.000 0.190 100 N C 1.656 177.151 175.510 -0.025 0.000 1.030 100 N CA 0.847 53.874 53.050 -0.039 0.000 0.849 100 N CB -0.078 38.391 38.487 -0.030 0.000 1.012 100 N HN 0.019 nan 8.380 nan 0.000 0.423 101 L N 0.201 121.424 121.223 -0.001 0.000 2.083 101 L HA -0.037 4.303 4.340 -0.000 0.000 0.209 101 L C 2.396 179.347 176.870 0.135 0.000 1.083 101 L CA 1.475 56.364 54.840 0.081 0.000 0.752 101 L CB -1.284 40.813 42.059 0.063 0.000 0.899 101 L HN 0.224 nan 8.230 nan 0.000 0.433 102 S N -0.772 114.933 115.700 0.008 0.000 2.359 102 S HA -0.163 4.307 4.470 -0.000 0.000 0.224 102 S C 2.106 176.693 174.600 -0.021 0.000 1.035 102 S CA 1.375 59.580 58.200 0.007 0.000 1.018 102 S CB -0.802 62.378 63.200 -0.032 0.000 0.876 102 S HN 0.617 nan 8.310 nan 0.000 0.448 103 G N 1.185 109.938 108.800 -0.079 0.000 2.440 103 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 103 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 103 G C 1.539 176.314 174.900 -0.209 0.000 1.154 103 G CA 0.969 45.981 45.100 -0.148 0.000 0.767 103 G HN 0.568 nan 8.290 nan 0.000 0.552 104 K N -0.527 119.742 120.400 -0.218 0.000 2.057 104 K HA -0.088 4.232 4.320 -0.000 0.000 0.207 104 K C 2.287 178.441 176.600 -0.742 0.000 1.049 104 K CA 1.352 57.316 56.287 -0.538 0.000 0.931 104 K CB -0.279 31.896 32.500 -0.542 0.000 0.714 104 K HN 0.394 nan 8.250 nan 0.000 0.440 105 H N 0.014 118.930 119.070 -0.257 0.000 2.387 105 H HA -0.051 4.505 4.556 -0.000 0.000 0.299 105 H C 1.934 177.256 175.328 -0.010 0.000 1.090 105 H CA 1.596 57.709 56.048 0.109 0.000 1.332 105 H CB -0.048 30.006 29.762 0.487 0.000 1.386 105 H HN 0.281 nan 8.280 nan 0.000 0.516 106 A N 0.753 123.458 122.820 -0.191 0.000 1.874 106 A HA -0.093 4.227 4.320 -0.000 0.000 0.214 106 A C 1.968 179.392 177.584 -0.268 0.000 1.189 106 A CA 1.383 53.110 52.037 -0.517 0.000 0.615 106 A CB -0.022 18.381 19.000 -0.995 0.000 0.830 106 A HN 0.331 nan 8.150 nan 0.000 0.443 107 K N -0.449 119.795 120.400 -0.260 0.000 2.166 107 K HA 0.095 4.415 4.320 -0.000 0.000 0.201 107 K C 2.040 178.531 176.600 -0.181 0.000 1.052 107 K CA 1.379 57.549 56.287 -0.194 0.000 0.969 107 K CB 0.025 32.413 32.500 -0.185 0.000 0.761 107 K HN 0.373 nan 8.250 nan 0.000 0.459 108 S N 0.318 115.833 115.700 -0.310 0.000 2.510 108 S HA 0.094 4.564 4.470 -0.000 0.000 0.230 108 S C 1.549 176.093 174.600 -0.092 0.000 1.066 108 S CA 0.267 58.301 58.200 -0.278 0.000 0.941 108 S CB -0.054 62.865 63.200 -0.468 0.000 0.829 108 S HN 0.082 nan 8.310 nan 0.000 0.530 109 F N 1.656 121.569 119.950 -0.061 0.000 2.416 109 F HA 0.245 4.772 4.527 -0.000 0.000 0.296 109 F C 1.022 176.840 175.800 0.029 0.000 1.099 109 F CA -0.096 57.871 58.000 -0.055 0.000 1.427 109 F CB -1.291 37.615 39.000 -0.156 0.000 1.079 109 F HN 0.150 nan 8.300 nan 0.000 0.536 110 Q N 0.314 120.226 119.800 0.187 0.000 2.463 110 Q HA -0.139 4.201 4.340 -0.000 0.000 0.299 110 Q C -0.379 175.763 176.000 0.237 0.000 1.353 110 Q CA 0.368 56.286 55.803 0.191 0.000 0.828 110 Q CB -2.145 26.697 28.738 0.174 0.000 1.157 110 Q HN 0.338 nan 8.270 nan 0.000 0.436 111 V N -2.695 117.329 119.914 0.183 0.000 2.644 111 V HA 0.467 4.587 4.120 -0.000 0.000 0.295 111 V C 0.401 176.289 176.094 -0.344 0.000 1.053 111 V CA -0.817 61.370 62.300 -0.188 0.000 0.987 111 V CB 2.009 33.754 31.823 -0.131 0.000 1.006 111 V HN 0.191 nan 8.190 nan 0.000 0.472 112 D N 5.844 125.715 120.400 -0.882 0.000 2.401 112 D HA 0.194 4.834 4.640 -0.000 0.000 0.254 112 D C -1.274 174.614 176.300 -0.686 0.000 1.192 112 D CA -1.577 52.090 54.000 -0.554 0.000 0.885 112 D CB 1.944 42.488 40.800 -0.426 0.000 1.147 112 D HN 0.561 nan 8.370 nan 0.000 0.478 113 P HA -0.153 nan 4.420 nan 0.000 0.225 113 P C 0.915 177.803 177.300 -0.688 0.000 1.148 113 P CA 0.827 63.345 63.100 -0.969 0.000 0.779 113 P CB 0.121 31.185 31.700 -1.060 0.000 0.780 114 E N -0.499 119.336 120.200 -0.608 0.000 2.268 114 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 114 E C 1.123 177.420 176.600 -0.505 0.000 0.995 114 E CA 0.893 56.976 56.400 -0.528 0.000 0.836 114 E CB -0.981 28.360 29.700 -0.598 0.000 0.763 114 E HN 0.237 nan 8.360 nan 0.000 0.491 115 Y N -0.414 119.695 120.300 -0.319 0.000 2.544 115 Y HA 0.073 4.623 4.550 -0.000 0.000 0.286 115 Y C 1.395 177.211 175.900 -0.139 0.000 1.141 115 Y CA 0.075 58.087 58.100 -0.146 0.000 1.299 115 Y CB -0.191 38.241 38.460 -0.047 0.000 1.030 115 Y HN -0.002 nan 8.280 nan 0.000 0.543 116 F N 1.226 121.162 119.950 -0.023 0.000 2.069 116 F HA -0.261 4.266 4.527 -0.000 0.000 0.298 116 F C 2.314 178.071 175.800 -0.073 0.000 1.113 116 F CA 1.674 59.619 58.000 -0.092 0.000 1.214 116 F CB -0.958 37.954 39.000 -0.147 0.000 0.978 116 F HN 0.104 nan 8.300 nan 0.000 0.474 117 K N -0.010 120.473 120.400 0.138 0.000 2.283 117 K HA -0.054 4.266 4.320 -0.000 0.000 0.202 117 K C 1.750 178.407 176.600 0.094 0.000 1.048 117 K CA 1.518 57.851 56.287 0.077 0.000 0.948 117 K CB -0.819 31.704 32.500 0.040 0.000 0.742 117 K HN 0.188 nan 8.250 nan 0.000 0.458 118 V N 1.591 121.591 119.914 0.143 0.000 2.323 118 V HA -0.204 3.916 4.120 -0.000 0.000 0.244 118 V C 2.261 178.475 176.094 0.200 0.000 1.041 118 V CA 1.332 63.774 62.300 0.237 0.000 1.025 118 V CB -0.501 31.590 31.823 0.446 0.000 0.656 118 V HN 0.286 nan 8.190 nan 0.000 0.451 119 L N 1.155 122.363 121.223 -0.026 0.000 2.056 119 L HA -0.009 4.331 4.340 -0.000 0.000 0.207 119 L C 2.448 179.304 176.870 -0.023 0.000 1.078 119 L CA 2.275 56.952 54.840 -0.273 0.000 0.749 119 L CB -1.072 40.594 42.059 -0.655 0.000 0.901 119 L HN 0.211 nan 8.230 nan 0.000 0.433 120 A N -0.328 122.502 122.820 0.016 0.000 1.940 120 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 120 A C 2.469 180.114 177.584 0.101 0.000 1.176 120 A CA 1.903 53.968 52.037 0.047 0.000 0.631 120 A CB -1.163 17.846 19.000 0.014 0.000 0.814 120 A HN 0.597 nan 8.150 nan 0.000 0.446 121 A N -0.526 122.358 122.820 0.107 0.000 1.902 121 A HA -0.022 4.298 4.320 -0.000 0.000 0.217 121 A C 2.227 179.900 177.584 0.148 0.000 1.181 121 A CA 1.861 53.974 52.037 0.127 0.000 0.623 121 A CB -0.954 18.120 19.000 0.123 0.000 0.818 121 A HN 0.435 nan 8.150 nan 0.000 0.443 122 V N 0.375 120.384 119.914 0.159 0.000 2.343 122 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 122 V C 2.419 178.612 176.094 0.165 0.000 1.051 122 V CA 2.002 64.402 62.300 0.165 0.000 1.036 122 V CB -0.779 31.166 31.823 0.204 0.000 0.654 122 V HN 0.574 nan 8.190 nan 0.000 0.451 123 I N 0.633 121.315 120.570 0.186 0.000 2.179 123 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 123 I C 2.724 179.027 176.117 0.310 0.000 1.088 123 I CA 1.578 63.032 61.300 0.256 0.000 1.357 123 I CB -0.695 37.481 38.000 0.293 0.000 1.051 123 I HN 0.293 nan 8.210 nan 0.000 0.409 124 A N 0.495 123.526 122.820 0.351 0.000 1.877 124 A HA -0.313 4.006 4.320 -0.000 0.000 0.216 124 A C 1.993 179.662 177.584 0.142 0.000 1.186 124 A CA 2.412 54.682 52.037 0.389 0.000 0.620 124 A CB -0.886 18.341 19.000 0.379 0.000 0.822 124 A HN 0.438 nan 8.150 nan 0.000 0.443 125 D N -1.308 119.169 120.400 0.129 0.000 2.123 125 D HA -0.118 4.522 4.640 -0.000 0.000 0.196 125 D C 1.957 178.282 176.300 0.041 0.000 0.992 125 D CA 1.958 56.004 54.000 0.078 0.000 0.833 125 D CB 0.015 40.867 40.800 0.087 0.000 0.954 125 D HN 0.413 nan 8.370 nan 0.000 0.455 126 T N -1.031 113.554 114.554 0.053 0.000 2.770 126 T HA -0.073 4.276 4.350 -0.000 0.000 0.263 126 T C 2.048 176.728 174.700 -0.033 0.000 1.039 126 T CA 0.931 63.046 62.100 0.025 0.000 1.142 126 T CB -0.225 68.677 68.868 0.057 0.000 0.868 126 T HN -0.028 nan 8.240 nan 0.000 0.435 127 V N 0.881 120.745 119.914 -0.084 0.000 2.270 127 V HA 0.211 4.331 4.120 -0.000 0.000 0.245 127 V C 1.275 177.208 176.094 -0.267 0.000 1.043 127 V CA 1.346 63.511 62.300 -0.226 0.000 1.014 127 V CB -0.557 30.975 31.823 -0.484 0.000 0.645 127 V HN 0.552 nan 8.190 nan 0.000 0.447 128 A N -0.526 122.116 122.820 -0.296 0.000 3.044 128 A HA 0.707 5.027 4.320 -0.000 0.000 0.289 128 A C -0.120 177.425 177.584 -0.066 0.000 1.236 128 A CA 0.077 52.012 52.037 -0.170 0.000 0.871 128 A CB -0.099 18.782 19.000 -0.199 0.000 1.424 128 A HN 0.591 nan 8.150 nan 0.000 0.564 129 A N 0.293 123.099 122.820 -0.023 0.000 2.546 129 A HA 0.492 4.812 4.320 -0.000 0.000 0.243 129 A C 1.744 179.347 177.584 0.031 0.000 1.063 129 A CA 1.281 53.332 52.037 0.023 0.000 0.757 129 A CB -0.286 18.728 19.000 0.024 0.000 0.991 129 A HN 2.639 nan 8.150 nan 0.000 0.503 130 G N 1.947 110.778 108.800 0.052 0.000 2.268 130 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.240 130 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.240 130 G C 0.175 175.110 174.900 0.057 0.000 1.010 130 G CA 0.567 45.696 45.100 0.048 0.000 0.618 130 G HN 1.128 nan 8.290 nan 0.000 0.516 131 D N 1.142 121.583 120.400 0.069 0.000 2.382 131 D HA 0.617 5.257 4.640 -0.000 0.000 0.259 131 D C 1.552 177.919 176.300 0.111 0.000 1.224 131 D CA 1.002 55.054 54.000 0.086 0.000 0.894 131 D CB 0.812 41.670 40.800 0.096 0.000 1.127 131 D HN 0.551 nan 8.370 nan 0.000 0.487 132 A N 3.527 126.393 122.820 0.077 0.000 1.969 132 A HA 0.003 4.323 4.320 -0.000 0.000 0.218 132 A C 2.084 179.706 177.584 0.063 0.000 1.169 132 A CA 1.505 53.579 52.037 0.062 0.000 0.635 132 A CB -0.742 18.281 19.000 0.038 0.000 0.810 132 A HN 0.670 nan 8.150 nan 0.000 0.445 133 G N -1.254 107.593 108.800 0.079 0.000 2.421 133 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.216 133 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.216 133 G C 1.431 176.379 174.900 0.080 0.000 1.171 133 G CA 1.108 46.248 45.100 0.068 0.000 0.775 133 G HN 0.437 nan 8.290 nan 0.000 0.543 134 F N 1.446 121.394 119.950 -0.002 0.000 2.171 134 F HA 0.045 4.572 4.527 -0.000 0.000 0.300 134 F C 2.707 178.498 175.800 -0.015 0.000 1.090 134 F CA 1.595 59.590 58.000 -0.007 0.000 1.293 134 F CB 0.022 39.038 39.000 0.025 0.000 1.013 134 F HN 0.208 nan 8.300 nan 0.000 0.486 135 E N -0.164 120.098 120.200 0.102 0.000 2.153 135 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 135 E C 2.181 178.745 176.600 -0.061 0.000 0.988 135 E CA 1.029 57.445 56.400 0.026 0.000 0.811 135 E CB -0.159 29.575 29.700 0.057 0.000 0.746 135 E HN 0.383 nan 8.360 nan 0.000 0.466 136 K N 0.959 121.322 120.400 -0.062 0.000 2.025 136 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 136 K C 2.255 178.766 176.600 -0.149 0.000 1.049 136 K CA 0.598 56.835 56.287 -0.083 0.000 0.933 136 K CB -0.041 32.425 32.500 -0.057 0.000 0.714 136 K HN 0.115 nan 8.250 nan 0.000 0.438 137 L N 0.735 121.821 121.223 -0.229 0.000 2.017 137 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 137 L C 2.307 178.967 176.870 -0.349 0.000 1.073 137 L CA 1.357 56.002 54.840 -0.324 0.000 0.745 137 L CB -0.267 41.499 42.059 -0.488 0.000 0.894 137 L HN 0.378 nan 8.230 nan 0.000 0.432 138 M N -0.849 118.517 119.600 -0.390 0.000 2.159 138 M HA -0.165 4.315 4.480 -0.000 0.000 0.263 138 M C 2.395 178.588 176.300 -0.178 0.000 1.063 138 M CA 1.380 56.507 55.300 -0.288 0.000 1.110 138 M CB -1.245 31.230 32.600 -0.210 0.000 1.374 138 M HN 0.195 nan 8.290 nan 0.000 0.411 139 S N 0.406 116.021 115.700 -0.142 0.000 2.368 139 S HA -0.055 4.415 4.470 -0.000 0.000 0.224 139 S C 1.959 176.490 174.600 -0.116 0.000 1.029 139 S CA 1.128 59.267 58.200 -0.101 0.000 0.988 139 S CB -0.196 62.960 63.200 -0.074 0.000 0.838 139 S HN 0.447 nan 8.310 nan 0.000 0.462 140 M N 0.738 120.256 119.600 -0.136 0.000 2.080 140 M HA -0.093 4.387 4.480 -0.000 0.000 0.260 140 M C 1.985 178.192 176.300 -0.155 0.000 1.068 140 M CA 1.520 56.740 55.300 -0.135 0.000 1.109 140 M CB -0.624 31.890 32.600 -0.144 0.000 1.342 140 M HN 0.268 nan 8.290 nan 0.000 0.405 141 I N -0.476 119.980 120.570 -0.189 0.000 2.179 141 I HA -0.335 3.835 4.170 -0.000 0.000 0.242 141 I C 2.466 178.445 176.117 -0.230 0.000 1.088 141 I CA 1.152 62.324 61.300 -0.214 0.000 1.357 141 I CB -0.451 37.407 38.000 -0.237 0.000 1.051 141 I HN 0.417 nan 8.210 nan 0.000 0.409 142 C N 0.727 119.913 119.300 -0.191 0.000 2.429 142 C HA -0.128 4.332 4.460 -0.000 0.000 0.277 142 C C 2.724 177.620 174.990 -0.156 0.000 1.262 142 C CA 0.479 59.390 59.018 -0.178 0.000 1.733 142 C CB -0.858 26.837 27.740 -0.075 0.000 2.010 142 C HN 0.433 nan 8.230 nan 0.000 0.483 143 I N 0.574 121.073 120.570 -0.119 0.000 2.226 143 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 143 I C 2.378 178.436 176.117 -0.099 0.000 1.100 143 I CA 1.579 62.826 61.300 -0.088 0.000 1.374 143 I CB -0.378 37.577 38.000 -0.074 0.000 1.057 143 I HN 0.331 nan 8.210 nan 0.000 0.413 144 L N -0.032 121.112 121.223 -0.132 0.000 2.156 144 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 144 L C 2.398 179.169 176.870 -0.165 0.000 1.095 144 L CA 1.013 55.775 54.840 -0.129 0.000 0.770 144 L CB -0.331 41.646 42.059 -0.136 0.000 0.914 144 L HN 0.262 nan 8.230 nan 0.000 0.439 145 L N -0.614 120.434 121.223 -0.291 0.000 2.362 145 L HA -0.136 4.204 4.340 -0.000 0.000 0.219 145 L C 2.360 179.096 176.870 -0.223 0.000 1.134 145 L CA 0.919 55.472 54.840 -0.478 0.000 0.807 145 L CB -0.263 41.135 42.059 -1.102 0.000 0.927 145 L HN 0.226 nan 8.230 nan 0.000 0.447 146 R N -1.021 119.442 120.500 -0.063 0.000 2.312 146 R HA 0.015 4.355 4.340 -0.000 0.000 0.205 146 R C 2.407 178.830 176.300 0.205 0.000 0.904 146 R CA 0.748 56.941 56.100 0.155 0.000 1.052 146 R CB 0.130 30.453 30.300 0.038 0.000 1.014 146 R HN 0.371 nan 8.270 nan 0.000 0.503 147 S N 0.886 116.632 115.700 0.077 0.000 2.402 147 S HA -0.168 4.302 4.470 -0.000 0.000 0.233 147 S C 1.970 176.604 174.600 0.056 0.000 1.030 147 S CA 1.271 59.498 58.200 0.045 0.000 1.003 147 S CB -0.054 63.140 63.200 -0.009 0.000 0.813 147 S HN 0.322 nan 8.310 nan 0.000 0.477 148 A N -0.516 122.337 122.820 0.055 0.000 2.251 148 A HA 0.422 4.742 4.320 -0.000 0.000 0.209 148 A C 0.400 177.928 177.584 -0.094 0.000 1.187 148 A CA -0.328 51.679 52.037 -0.049 0.000 0.823 148 A CB -0.380 18.541 19.000 -0.132 0.000 0.846 148 A HN 0.530 nan 8.150 nan 0.000 0.486 149 Y N 0.000 120.307 120.300 0.012 0.000 2.660 149 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 149 Y CA 0.000 58.111 58.100 0.019 0.000 1.940 149 Y CB 0.000 38.482 38.460 0.037 0.000 1.050 149 Y HN 0.000 nan 8.280 nan 0.000 0.758