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 1g13_1_A DATA FIRST_RESID 1 DATA SEQUENCE SSFSWDNcDE GKDPAVIRSL TLEPDPIIVP GNVTLSVXGS TSVPLSSPLK DATA SEQUENCE VDLVLEKEVA GLWIKIPcTD YIGScTFEHF cDVLDXLIPT GEPcPEPLRT DATA SEQUENCE YGLPcHcPFK EGTYSLPKSE FVVPDLELPS WLTTGNYRIE SVLSSSGKRL DATA SEQUENCE GcIKIAASLK GI 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.673 174.600 0.122 0.000 1.055 1 S CA 0.000 58.264 58.200 0.107 0.000 1.107 1 S CB 0.000 63.245 63.200 0.075 0.000 0.593 2 S N 1.318 117.083 115.700 0.108 0.000 2.646 2 S HA 0.687 5.158 4.470 0.002 0.000 0.276 2 S C -0.594 174.100 174.600 0.156 0.000 1.222 2 S CA -0.464 57.812 58.200 0.127 0.000 1.014 2 S CB 0.301 63.554 63.200 0.088 0.000 0.991 2 S HN 0.274 nan 8.310 nan 0.000 0.533 3 F N 3.706 123.704 119.950 0.080 0.000 2.484 3 F HA 0.504 5.032 4.527 0.002 0.000 0.360 3 F C 0.226 176.085 175.800 0.098 0.000 1.101 3 F CA 0.200 58.258 58.000 0.097 0.000 1.251 3 F CB 0.320 39.380 39.000 0.099 0.000 1.132 3 F HN 0.560 nan 8.300 nan 0.000 0.570 4 S N 6.513 121.641 115.700 -0.954 0.000 2.588 4 S HA 0.720 5.191 4.470 0.002 0.000 0.269 4 S C -1.474 172.731 174.600 -0.658 0.000 1.157 4 S CA -0.855 56.867 58.200 -0.796 0.000 0.824 4 S CB 1.784 64.768 63.200 -0.360 0.000 1.126 4 S HN 1.234 nan 8.310 nan 0.000 0.464 5 W N 1.062 122.041 121.300 -0.534 0.000 3.066 5 W HA 0.793 5.454 4.660 0.001 0.000 0.330 5 W C -2.326 174.086 176.519 -0.177 0.000 1.253 5 W CA -0.496 56.667 57.345 -0.303 0.000 1.187 5 W CB 0.724 30.056 29.460 -0.215 0.000 1.434 5 W HN 0.895 nan 8.180 nan 0.000 0.572 6 D N 0.525 120.936 120.400 0.019 0.000 2.683 6 D HA 0.195 4.836 4.640 0.002 0.000 0.246 6 D C -1.212 175.186 176.300 0.164 0.000 1.238 6 D CA -0.421 53.466 54.000 -0.189 0.000 0.759 6 D CB 1.625 42.252 40.800 -0.287 0.000 1.349 6 D HN 0.314 nan 8.370 nan 0.000 0.426 7 N N 0.678 119.465 118.700 0.146 0.000 2.525 7 N HA 0.120 4.861 4.740 0.002 0.000 0.271 7 N C 0.961 176.489 175.510 0.030 0.000 1.194 7 N CA -0.132 52.997 53.050 0.131 0.000 0.964 7 N CB 1.099 39.662 38.487 0.127 0.000 1.126 7 N HN 0.464 nan 8.380 nan 0.000 0.452 8 c N -0.349 118.261 118.600 0.016 0.000 2.446 8 c HA -0.009 4.563 4.570 0.002 0.000 0.279 8 c C 1.026 175.106 174.090 -0.018 0.000 1.366 8 c CA 0.415 56.736 56.329 -0.014 0.000 1.763 8 c CB -0.645 41.853 42.510 -0.020 0.000 1.929 8 c HN 0.704 nan 8.230 nan 0.000 0.509 9 D N -0.233 120.164 120.400 -0.005 0.000 3.285 9 D HA 0.040 4.681 4.640 0.002 0.000 0.273 9 D C 1.197 177.499 176.300 0.003 0.000 1.295 9 D CA -0.022 53.974 54.000 -0.008 0.000 0.762 9 D CB -0.117 40.677 40.800 -0.009 0.000 1.379 9 D HN 0.594 nan 8.370 nan 0.000 0.612 10 E N -0.317 119.888 120.200 0.008 0.000 2.187 10 E HA -0.203 4.149 4.350 0.002 0.000 0.199 10 E C 1.443 178.053 176.600 0.016 0.000 1.004 10 E CA 1.550 57.963 56.400 0.021 0.000 0.813 10 E CB -0.152 29.560 29.700 0.020 0.000 0.736 10 E HN 0.306 nan 8.360 nan 0.000 0.468 11 G N 0.322 109.125 108.800 0.005 0.000 2.777 11 G HA2 -0.040 3.921 3.960 0.002 0.000 0.211 11 G HA3 -0.040 3.921 3.960 0.002 0.000 0.211 11 G C 1.415 176.319 174.900 0.006 0.000 1.149 11 G CA 0.170 45.273 45.100 0.005 0.000 0.785 11 G HN 0.127 nan 8.290 nan 0.000 0.536 12 K N -0.182 120.222 120.400 0.006 0.000 2.306 12 K HA 0.102 4.423 4.320 0.002 0.000 0.200 12 K C -0.318 176.287 176.600 0.009 0.000 1.083 12 K CA -0.159 56.131 56.287 0.005 0.000 0.959 12 K CB 0.456 32.956 32.500 0.001 0.000 0.994 12 K HN 0.080 nan 8.250 nan 0.000 0.492 13 D N 2.409 122.815 120.400 0.010 0.000 2.389 13 D HA 0.009 4.650 4.640 0.002 0.000 0.247 13 D C -1.567 174.744 176.300 0.018 0.000 1.128 13 D CA -1.462 52.545 54.000 0.012 0.000 0.884 13 D CB 1.101 41.906 40.800 0.008 0.000 1.194 13 D HN 0.046 nan 8.370 nan 0.000 0.441 14 P HA -0.035 nan 4.420 nan 0.000 0.222 14 P C -0.106 177.213 177.300 0.032 0.000 1.153 14 P CA 0.497 63.614 63.100 0.028 0.000 0.798 14 P CB 0.509 32.227 31.700 0.030 0.000 0.796 15 A N 1.040 123.873 122.820 0.021 0.000 2.258 15 A HA 0.565 4.886 4.320 0.002 0.000 0.316 15 A C -0.064 177.527 177.584 0.011 0.000 1.279 15 A CA -0.502 51.543 52.037 0.014 0.000 0.876 15 A CB 0.799 19.791 19.000 -0.013 0.000 1.170 15 A HN 0.046 nan 8.150 nan 0.000 0.520 16 V N 0.668 120.596 119.914 0.024 0.000 3.007 16 V HA 0.693 4.814 4.120 0.002 0.000 0.311 16 V C -0.766 175.345 176.094 0.027 0.000 1.120 16 V CA -1.142 61.182 62.300 0.039 0.000 0.980 16 V CB 1.697 33.560 31.823 0.067 0.000 1.033 16 V HN 0.586 nan 8.190 nan 0.000 0.429 17 I N 2.740 123.331 120.570 0.034 0.000 2.396 17 I HA 0.541 4.712 4.170 0.002 0.000 0.292 17 I C 1.190 177.352 176.117 0.075 0.000 0.999 17 I CA 0.060 61.317 61.300 -0.073 0.000 1.310 17 I CB 1.400 39.206 38.000 -0.323 0.000 1.404 17 I HN 0.829 nan 8.210 nan 0.000 0.496 18 R N 2.692 123.213 120.500 0.036 0.000 2.195 18 R HA 0.138 4.479 4.340 0.002 0.000 0.197 18 R C 0.021 176.457 176.300 0.228 0.000 0.990 18 R CA 0.378 56.574 56.100 0.160 0.000 1.048 18 R CB 0.449 30.803 30.300 0.090 0.000 0.997 18 R HN 0.793 nan 8.270 nan 0.000 0.502 19 S N -0.095 115.615 115.700 0.018 0.000 2.550 19 S HA 0.601 5.072 4.470 0.002 0.000 0.270 19 S C -1.447 172.986 174.600 -0.277 0.000 1.145 19 S CA -1.004 57.238 58.200 0.071 0.000 0.852 19 S CB 2.274 65.532 63.200 0.097 0.000 1.119 19 S HN 0.029 nan 8.310 nan 0.000 0.465 20 L N 1.406 122.468 121.223 -0.268 0.000 2.565 20 L HA 0.813 5.154 4.340 0.002 0.000 0.261 20 L C -0.950 175.917 176.870 -0.005 0.000 0.932 20 L CA 0.232 54.837 54.840 -0.392 0.000 0.878 20 L CB 2.062 43.500 42.059 -1.034 0.000 1.333 20 L HN 1.196 nan 8.230 nan 0.000 0.409 21 T N 2.329 116.845 114.554 -0.062 0.000 2.900 21 T HA 0.807 5.158 4.350 0.002 0.000 0.295 21 T C -1.405 173.084 174.700 -0.353 0.000 1.044 21 T CA -0.656 61.391 62.100 -0.089 0.000 0.995 21 T CB 1.739 70.592 68.868 -0.025 0.000 1.072 21 T HN 0.658 nan 8.240 nan 0.000 0.473 22 L N 1.569 122.360 121.223 -0.720 0.000 2.491 22 L HA 0.613 4.954 4.340 0.002 0.000 0.267 22 L C -0.995 175.603 176.870 -0.453 0.000 0.971 22 L CA -0.219 54.230 54.840 -0.652 0.000 0.857 22 L CB 1.676 43.142 42.059 -0.988 0.000 1.226 22 L HN 0.926 nan 8.230 nan 0.000 0.408 23 E N 5.876 125.944 120.200 -0.220 0.000 2.343 23 E HA 0.588 4.939 4.350 0.002 0.000 0.270 23 E C -2.630 173.929 176.600 -0.067 0.000 0.895 23 E CA -1.888 54.441 56.400 -0.118 0.000 0.767 23 E CB 2.328 31.985 29.700 -0.073 0.000 1.248 23 E HN 0.340 nan 8.360 nan 0.000 0.440 24 P HA 0.138 nan 4.420 nan 0.000 0.279 24 P C -0.929 176.363 177.300 -0.013 0.000 1.276 24 P CA -0.248 62.840 63.100 -0.020 0.000 0.801 24 P CB 0.748 32.448 31.700 0.000 0.000 1.127 25 D N 0.519 120.931 120.400 0.020 0.000 2.469 25 D HA 0.332 4.974 4.640 0.002 0.000 0.251 25 D C -1.991 174.349 176.300 0.068 0.000 1.173 25 D CA -1.997 52.040 54.000 0.061 0.000 0.882 25 D CB 0.250 41.111 40.800 0.102 0.000 1.129 25 D HN 0.195 nan 8.370 nan 0.000 0.549 26 P HA 0.337 nan 4.420 nan 0.000 0.274 26 P C 0.053 177.382 177.300 0.049 0.000 1.237 26 P CA -0.464 62.682 63.100 0.077 0.000 0.793 26 P CB 1.116 32.868 31.700 0.087 0.000 0.977 27 I N 1.591 122.187 120.570 0.043 0.000 2.517 27 I HA 0.116 4.287 4.170 0.002 0.000 0.285 27 I C 0.871 177.000 176.117 0.020 0.000 1.106 27 I CA -0.227 61.081 61.300 0.014 0.000 1.402 27 I CB 0.000 37.996 38.000 -0.007 0.000 1.399 27 I HN 0.142 nan 8.210 nan 0.000 0.535 28 I N 7.521 128.100 120.570 0.015 0.000 2.371 28 I HA 0.207 4.378 4.170 0.002 0.000 0.290 28 I C -0.031 176.092 176.117 0.010 0.000 1.028 28 I CA -0.464 60.847 61.300 0.018 0.000 1.345 28 I CB 1.029 39.040 38.000 0.018 0.000 1.407 28 I HN 0.346 nan 8.210 nan 0.000 0.501 29 V N 4.923 124.843 119.914 0.011 0.000 2.656 29 V HA 0.629 4.751 4.120 0.002 0.000 0.307 29 V C -2.717 173.381 176.094 0.007 0.000 1.051 29 V CA -2.473 59.828 62.300 0.002 0.000 0.893 29 V CB 1.401 33.217 31.823 -0.012 0.000 0.999 29 V HN 0.450 nan 8.190 nan 0.000 0.426 30 P HA 0.688 nan 4.420 nan 0.000 0.272 30 P C 0.356 177.659 177.300 0.005 0.000 1.240 30 P CA 0.622 63.723 63.100 0.002 0.000 0.791 30 P CB 0.985 32.688 31.700 0.004 0.000 0.978 31 G N 0.174 108.976 108.800 0.004 0.000 2.345 31 G HA2 0.136 4.098 3.960 0.002 0.000 0.285 31 G HA3 0.136 4.098 3.960 0.002 0.000 0.285 31 G C -1.807 173.099 174.900 0.010 0.000 1.297 31 G CA -0.818 44.286 45.100 0.006 0.000 0.875 31 G HN 0.538 nan 8.290 nan 0.000 0.506 32 N N -1.663 117.044 118.700 0.011 0.000 2.384 32 N HA 0.655 5.396 4.740 0.002 0.000 0.301 32 N C -1.175 174.348 175.510 0.021 0.000 1.133 32 N CA -0.723 52.340 53.050 0.022 0.000 0.853 32 N CB 3.119 41.612 38.487 0.011 0.000 1.241 32 N HN 0.529 nan 8.380 nan 0.000 0.502 33 V N 0.737 120.680 119.914 0.047 0.000 2.680 33 V HA 0.505 4.626 4.120 0.002 0.000 0.309 33 V C -0.867 175.268 176.094 0.068 0.000 1.052 33 V CA -0.180 62.138 62.300 0.029 0.000 0.908 33 V CB 1.930 33.756 31.823 0.005 0.000 1.001 33 V HN 0.678 nan 8.190 nan 0.000 0.431 34 T N 7.789 122.353 114.554 0.017 0.000 2.749 34 T HA 0.602 4.953 4.350 0.002 0.000 0.287 34 T C -0.660 174.046 174.700 0.010 0.000 0.970 34 T CA -0.050 62.065 62.100 0.026 0.000 0.980 34 T CB 0.943 69.803 68.868 -0.013 0.000 0.924 34 T HN 0.686 nan 8.240 nan 0.000 0.456 35 L N 3.519 124.797 121.223 0.092 0.000 2.386 35 L HA 0.841 5.182 4.340 0.002 0.000 0.271 35 L C -0.383 176.502 176.870 0.024 0.000 0.993 35 L CA -0.220 54.635 54.840 0.025 0.000 0.819 35 L CB 2.037 44.107 42.059 0.018 0.000 1.294 35 L HN 0.670 nan 8.230 nan 0.000 0.414 36 S N 4.029 119.696 115.700 -0.055 0.000 2.570 36 S HA 0.941 5.412 4.470 0.002 0.000 0.286 36 S C -1.118 173.418 174.600 -0.107 0.000 1.099 36 S CA -0.217 57.940 58.200 -0.071 0.000 0.913 36 S CB 1.881 65.038 63.200 -0.073 0.000 1.085 36 S HN 1.193 nan 8.310 nan 0.000 0.480 40 S N -1.702 114.056 115.700 0.095 0.000 2.596 40 S HA 0.860 5.331 4.470 0.002 0.000 0.270 40 S C -1.036 173.633 174.600 0.114 0.000 1.155 40 S CA -0.168 58.115 58.200 0.139 0.000 0.827 40 S CB 2.090 65.340 63.200 0.084 0.000 1.130 40 S HN 1.630 nan 8.310 nan 0.000 0.467 41 T N 0.182 114.823 114.554 0.146 0.000 2.921 41 T HA 0.540 4.891 4.350 0.002 0.000 0.297 41 T C 0.717 175.478 174.700 0.101 0.000 1.013 41 T CA 0.025 62.190 62.100 0.107 0.000 0.990 41 T CB 1.382 70.316 68.868 0.109 0.000 1.023 41 T HN 1.129 nan 8.240 nan 0.000 0.447 42 S N 2.734 118.476 115.700 0.071 0.000 2.593 42 S HA 0.287 4.758 4.470 0.002 0.000 0.217 42 S C 0.705 175.342 174.600 0.062 0.000 0.966 42 S CA 0.311 58.547 58.200 0.059 0.000 0.914 42 S CB -0.589 62.637 63.200 0.043 0.000 0.776 42 S HN 1.056 nan 8.310 nan 0.000 0.523 43 V N -3.085 116.873 119.914 0.073 0.000 3.007 43 V HA 0.726 4.847 4.120 0.002 0.000 0.311 43 V C -3.454 172.700 176.094 0.099 0.000 1.120 43 V CA -3.098 59.246 62.300 0.073 0.000 0.980 43 V CB 1.515 33.372 31.823 0.057 0.000 1.033 43 V HN -0.150 nan 8.190 nan 0.000 0.429 44 P HA 0.396 nan 4.420 nan 0.000 0.271 44 P C -0.901 176.477 177.300 0.130 0.000 1.218 44 P CA 0.021 63.196 63.100 0.125 0.000 0.780 44 P CB 0.373 32.130 31.700 0.094 0.000 0.901 45 L N 2.245 123.579 121.223 0.185 0.000 2.277 45 L HA 0.471 4.812 4.340 0.002 0.000 0.284 45 L C 0.502 177.498 176.870 0.211 0.000 1.028 45 L CA -0.173 54.787 54.840 0.199 0.000 0.835 45 L CB 0.836 43.039 42.059 0.239 0.000 1.215 45 L HN 0.438 nan 8.230 nan 0.000 0.425 46 S N 0.696 116.481 115.700 0.142 0.000 2.704 46 S HA 0.491 4.963 4.470 0.002 0.000 0.296 46 S C -0.318 174.348 174.600 0.111 0.000 1.138 46 S CA -0.824 57.440 58.200 0.107 0.000 0.875 46 S CB 1.750 64.989 63.200 0.066 0.000 1.151 46 S HN 0.364 nan 8.310 nan 0.000 0.500 47 S N 2.546 118.304 115.700 0.097 0.000 2.552 47 S HA 0.332 4.803 4.470 0.002 0.000 0.289 47 S C -2.197 172.464 174.600 0.101 0.000 1.304 47 S CA -0.748 57.522 58.200 0.115 0.000 1.063 47 S CB -0.457 62.804 63.200 0.101 0.000 0.848 47 S HN 0.607 nan 8.310 nan 0.000 0.499 48 P HA 0.322 nan 4.420 nan 0.000 0.293 48 P C -1.298 176.046 177.300 0.072 0.000 1.300 48 P CA -0.683 62.489 63.100 0.120 0.000 0.792 48 P CB 0.868 32.619 31.700 0.084 0.000 0.925 49 L N 3.529 124.821 121.223 0.115 0.000 2.298 49 L HA 0.452 4.793 4.340 0.002 0.000 0.284 49 L C 0.121 177.065 176.870 0.122 0.000 1.013 49 L CA -0.471 54.450 54.840 0.135 0.000 0.824 49 L CB 1.014 43.219 42.059 0.244 0.000 1.221 49 L HN 0.313 nan 8.230 nan 0.000 0.418 50 K N 4.095 124.520 120.400 0.042 0.000 2.206 50 K HA 0.683 5.004 4.320 0.002 0.000 0.264 50 K C -1.630 174.966 176.600 -0.006 0.000 0.967 50 K CA -0.631 55.668 56.287 0.021 0.000 0.844 50 K CB 1.410 33.887 32.500 -0.038 0.000 1.099 50 K HN 0.454 nan 8.250 nan 0.000 0.441 51 V N 4.296 124.218 119.914 0.014 0.000 2.409 51 V HA 0.269 4.390 4.120 0.002 0.000 0.291 51 V C -0.935 175.126 176.094 -0.055 0.000 1.020 51 V CA -0.844 61.411 62.300 -0.074 0.000 0.848 51 V CB 1.649 33.343 31.823 -0.216 0.000 0.990 51 V HN 0.822 nan 8.190 nan 0.000 0.430 52 D N 5.499 125.845 120.400 -0.090 0.000 2.425 52 D HA 0.555 5.196 4.640 0.002 0.000 0.240 52 D C -0.683 175.555 176.300 -0.104 0.000 1.080 52 D CA -0.136 53.797 54.000 -0.112 0.000 0.836 52 D CB 2.478 43.225 40.800 -0.088 0.000 1.125 52 D HN 0.318 nan 8.370 nan 0.000 0.525 53 L N 1.422 122.570 121.223 -0.125 0.000 2.334 53 L HA 0.582 4.923 4.340 0.002 0.000 0.276 53 L C -0.337 176.488 176.870 -0.075 0.000 1.014 53 L CA -1.069 53.720 54.840 -0.084 0.000 0.815 53 L CB 2.311 44.333 42.059 -0.062 0.000 1.268 53 L HN -0.032 nan 8.230 nan 0.000 0.428 54 V N 4.042 123.927 119.914 -0.048 0.000 2.409 54 V HA 0.348 4.469 4.120 0.002 0.000 0.290 54 V C -0.645 175.447 176.094 -0.004 0.000 1.017 54 V CA -0.415 61.866 62.300 -0.032 0.000 0.841 54 V CB 1.981 33.781 31.823 -0.038 0.000 1.003 54 V HN 0.439 nan 8.190 nan 0.000 0.426 55 L N 5.392 126.630 121.223 0.025 0.000 2.296 55 L HA 0.706 5.047 4.340 0.002 0.000 0.286 55 L C -0.231 176.715 176.870 0.126 0.000 1.023 55 L CA 0.418 55.304 54.840 0.078 0.000 0.812 55 L CB 1.425 43.532 42.059 0.080 0.000 1.223 55 L HN 0.689 nan 8.230 nan 0.000 0.421 56 E N 4.081 124.394 120.200 0.189 0.000 2.288 56 E HA 0.452 4.803 4.350 0.002 0.000 0.268 56 E C -1.446 175.400 176.600 0.410 0.000 0.885 56 E CA -0.967 55.594 56.400 0.268 0.000 0.767 56 E CB 2.425 32.278 29.700 0.256 0.000 1.220 56 E HN 0.419 nan 8.360 nan 0.000 0.427 57 K N 2.153 122.707 120.400 0.257 0.000 2.345 57 K HA 0.188 4.509 4.320 0.002 0.000 0.255 57 K C -0.956 175.480 176.600 -0.273 0.000 0.934 57 K CA -0.528 55.696 56.287 -0.106 0.000 0.801 57 K CB 1.610 33.958 32.500 -0.254 0.000 1.137 57 K HN 0.538 nan 8.250 nan 0.000 0.424 58 E N 3.574 123.324 120.200 -0.750 0.000 2.257 58 E HA 0.163 4.514 4.350 0.002 0.000 0.278 58 E C -1.353 174.887 176.600 -0.601 0.000 1.049 58 E CA -0.465 55.241 56.400 -1.157 0.000 0.876 58 E CB 0.903 29.644 29.700 -1.597 0.000 1.035 58 E HN 0.253 nan 8.360 nan 0.000 0.419 59 V N 3.964 123.613 119.914 -0.442 0.000 2.482 59 V HA 0.394 4.515 4.120 0.002 0.000 0.295 59 V C 0.053 176.022 176.094 -0.208 0.000 1.026 59 V CA -0.194 61.954 62.300 -0.252 0.000 0.856 59 V CB 1.234 32.964 31.823 -0.155 0.000 1.001 59 V HN 0.928 nan 8.190 nan 0.000 0.424 60 A N 4.074 126.796 122.820 -0.164 0.000 2.511 60 A HA 0.046 4.367 4.320 0.002 0.000 0.297 60 A C 1.790 179.289 177.584 -0.143 0.000 1.476 60 A CA 1.460 53.424 52.037 -0.121 0.000 0.757 60 A CB -1.463 17.492 19.000 -0.075 0.000 1.072 60 A HN 2.683 nan 8.150 nan 0.000 0.413 61 G N -2.669 106.006 108.800 -0.208 0.000 2.189 61 G HA2 -0.236 3.725 3.960 0.002 0.000 0.267 61 G HA3 -0.236 3.725 3.960 0.002 0.000 0.267 61 G C 0.100 174.861 174.900 -0.232 0.000 0.975 61 G CA 0.753 45.732 45.100 -0.202 0.000 0.644 61 G HN 1.576 nan 8.290 nan 0.000 0.537 62 L N -1.007 120.057 121.223 -0.265 0.000 2.329 62 L HA 0.636 4.977 4.340 0.002 0.000 0.279 62 L C -0.104 176.588 176.870 -0.297 0.000 1.014 62 L CA -1.165 53.563 54.840 -0.185 0.000 0.814 62 L CB 1.213 43.220 42.059 -0.086 0.000 1.257 62 L HN 0.117 nan 8.230 nan 0.000 0.424 63 W N 4.380 125.662 121.300 -0.031 0.000 2.342 63 W HA 0.423 5.084 4.660 0.002 0.000 0.310 63 W C -0.480 176.024 176.519 -0.026 0.000 1.128 63 W CA -0.484 56.840 57.345 -0.035 0.000 1.322 63 W CB 0.901 30.346 29.460 -0.026 0.000 1.251 63 W HN 0.139 nan 8.180 nan 0.000 0.439 64 I N 4.282 124.948 120.570 0.160 0.000 2.321 64 I HA 0.164 4.335 4.170 0.002 0.000 0.291 64 I C 0.373 176.562 176.117 0.121 0.000 0.998 64 I CA -1.794 59.566 61.300 0.100 0.000 1.227 64 I CB 0.899 38.916 38.000 0.029 0.000 1.368 64 I HN 0.372 nan 8.210 nan 0.000 0.466 65 K N 6.734 127.193 120.400 0.097 0.000 2.401 65 K HA 0.322 4.643 4.320 0.002 0.000 0.278 65 K C -0.666 175.972 176.600 0.065 0.000 1.018 65 K CA -0.146 56.188 56.287 0.078 0.000 0.981 65 K CB 0.623 33.150 32.500 0.045 0.000 0.933 65 K HN 0.518 nan 8.250 nan 0.000 0.477 66 I N 7.274 127.887 120.570 0.071 0.000 2.321 66 I HA 0.243 4.414 4.170 0.002 0.000 0.291 66 I C -2.044 174.092 176.117 0.030 0.000 0.998 66 I CA -2.795 58.542 61.300 0.061 0.000 1.227 66 I CB 1.567 39.624 38.000 0.095 0.000 1.368 66 I HN 0.541 nan 8.210 nan 0.000 0.466 67 P HA -0.026 nan 4.420 nan 0.000 0.270 67 P C -0.619 176.675 177.300 -0.010 0.000 1.223 67 P CA -0.448 62.650 63.100 -0.003 0.000 0.785 67 P CB 0.511 32.210 31.700 -0.001 0.000 0.923 68 c N 2.313 120.892 118.600 -0.036 0.000 2.452 68 c HA 0.599 5.170 4.570 0.002 0.000 0.379 68 c C -0.451 173.620 174.090 -0.031 0.000 1.275 68 c CA 0.520 56.819 56.329 -0.049 0.000 2.056 68 c CB -1.173 41.267 42.510 -0.117 0.000 2.506 68 c HN 0.594 nan 8.230 nan 0.000 0.560 69 T N 4.460 119.012 114.554 -0.004 0.000 3.293 69 T HA 0.261 4.612 4.350 0.002 0.000 0.320 69 T C -0.708 174.022 174.700 0.050 0.000 0.995 69 T CA -0.220 61.886 62.100 0.011 0.000 1.041 69 T CB 1.021 69.901 68.868 0.020 0.000 1.058 69 T HN 0.855 nan 8.240 nan 0.000 0.453 70 D N 1.868 122.295 120.400 0.045 0.000 2.803 70 D HA -0.256 4.385 4.640 0.002 0.000 0.233 70 D C 0.076 176.568 176.300 0.320 0.000 1.182 70 D CA 1.269 55.356 54.000 0.144 0.000 0.726 70 D CB -1.226 39.672 40.800 0.163 0.000 0.987 70 D HN 0.889 nan 8.370 nan 0.000 0.412 71 Y N -3.612 116.788 120.300 0.166 0.000 4.929 71 Y HA -0.327 4.224 4.550 0.002 0.000 0.253 71 Y C 0.578 176.594 175.900 0.193 0.000 0.946 71 Y CA 0.942 59.199 58.100 0.262 0.000 1.905 71 Y CB -1.505 37.068 38.460 0.189 0.000 1.400 71 Y HN 0.302 nan 8.280 nan 0.000 0.531 72 I N -0.076 120.622 120.570 0.213 0.000 2.474 72 I HA 0.690 4.861 4.170 0.002 0.000 0.294 72 I C 0.746 176.902 176.117 0.065 0.000 1.005 72 I CA 0.363 61.740 61.300 0.128 0.000 1.113 72 I CB 1.667 39.721 38.000 0.090 0.000 1.289 72 I HN 0.281 nan 8.210 nan 0.000 0.436 73 G N 3.479 112.307 108.800 0.047 0.000 2.396 73 G HA2 -0.116 3.845 3.960 0.002 0.000 0.254 73 G HA3 -0.116 3.845 3.960 0.002 0.000 0.254 73 G C -0.529 174.365 174.900 -0.010 0.000 1.248 73 G CA -0.680 44.432 45.100 0.022 0.000 1.033 73 G HN 0.470 nan 8.290 nan 0.000 0.502 74 S N 0.557 116.239 115.700 -0.029 0.000 4.175 74 S HA 0.362 4.833 4.470 0.002 0.000 0.193 74 S C 0.644 175.159 174.600 -0.143 0.000 1.373 74 S CA 0.144 58.305 58.200 -0.064 0.000 0.908 74 S CB -1.097 62.078 63.200 -0.042 0.000 1.547 74 S HN 0.779 nan 8.310 nan 0.000 0.440 75 c N 1.898 120.367 118.600 -0.219 0.000 2.539 75 c HA 0.490 5.061 4.570 0.002 0.000 0.392 75 c C 1.154 174.883 174.090 -0.602 0.000 1.269 75 c CA -0.658 55.392 56.329 -0.466 0.000 2.250 75 c CB 0.370 42.471 42.510 -0.681 0.000 2.584 75 c HN 0.438 nan 8.230 nan 0.000 0.589 76 T N 2.626 116.808 114.554 -0.620 0.000 2.815 76 T HA 0.447 4.798 4.350 0.002 0.000 0.289 76 T C -0.796 173.613 174.700 -0.485 0.000 1.000 76 T CA 0.028 61.861 62.100 -0.444 0.000 0.958 76 T CB 0.142 68.879 68.868 -0.219 0.000 0.944 76 T HN 0.398 nan 8.240 nan 0.000 0.442 77 F N 2.345 122.312 119.950 0.028 0.000 2.334 77 F HA 0.323 4.851 4.527 0.002 0.000 0.367 77 F C 1.591 177.436 175.800 0.075 0.000 1.115 77 F CA -0.771 57.291 58.000 0.103 0.000 1.116 77 F CB 0.980 40.147 39.000 0.279 0.000 1.230 77 F HN 0.613 nan 8.300 nan 0.000 0.484 78 E N 1.307 121.608 120.200 0.167 0.000 2.153 78 E HA -0.128 4.223 4.350 0.002 0.000 0.194 78 E C 0.142 176.631 176.600 -0.185 0.000 0.988 78 E CA 0.991 57.387 56.400 -0.006 0.000 0.811 78 E CB 0.059 29.774 29.700 0.026 0.000 0.746 78 E HN 0.540 nan 8.360 nan 0.000 0.466 79 H N -0.845 118.345 119.070 0.200 0.000 2.380 79 H HA 0.062 4.619 4.556 0.002 0.000 0.231 79 H C -0.069 175.385 175.328 0.210 0.000 1.415 79 H CA -0.366 55.786 56.048 0.174 0.000 1.433 79 H CB 0.202 30.027 29.762 0.106 0.000 1.544 79 H HN 0.092 nan 8.280 nan 0.000 0.503 80 F N 1.084 121.132 119.950 0.164 0.000 2.202 80 F HA -0.245 4.283 4.527 0.002 0.000 0.301 80 F C 1.933 177.804 175.800 0.118 0.000 1.082 80 F CA 1.198 59.273 58.000 0.124 0.000 1.313 80 F CB -0.123 38.940 39.000 0.106 0.000 1.024 80 F HN 0.389 nan 8.300 nan 0.000 0.495 81 c N -0.362 118.313 118.600 0.124 0.000 2.425 81 c HA -0.172 4.399 4.570 0.002 0.000 0.277 81 c C 2.549 176.629 174.090 -0.016 0.000 1.280 81 c CA 1.390 57.744 56.329 0.041 0.000 1.744 81 c CB -1.197 41.375 42.510 0.104 0.000 1.989 81 c HN 0.526 nan 8.230 nan 0.000 0.491 82 D N 0.546 120.970 120.400 0.042 0.000 2.149 82 D HA -0.100 4.541 4.640 0.002 0.000 0.201 82 D C 2.021 178.305 176.300 -0.027 0.000 0.972 82 D CA 0.870 54.882 54.000 0.019 0.000 0.835 82 D CB 0.026 40.855 40.800 0.047 0.000 0.966 82 D HN 0.205 nan 8.370 nan 0.000 0.476 83 V N 0.534 120.405 119.914 -0.072 0.000 2.287 83 V HA -0.242 3.879 4.120 0.002 0.000 0.248 83 V C 2.601 178.551 176.094 -0.239 0.000 1.053 83 V CA 1.321 63.537 62.300 -0.141 0.000 1.027 83 V CB -0.498 31.180 31.823 -0.242 0.000 0.646 83 V HN 0.326 nan 8.190 nan 0.000 0.447 84 L N -0.746 120.249 121.223 -0.380 0.000 2.046 84 L HA -0.093 4.248 4.340 0.002 0.000 0.208 84 L C 1.339 178.193 176.870 -0.026 0.000 1.077 84 L CA 0.917 55.581 54.840 -0.293 0.000 0.747 84 L CB -0.632 41.234 42.059 -0.321 0.000 0.896 84 L HN 0.373 nan 8.230 nan 0.000 0.432 88 I N 1.384 121.970 120.570 0.026 0.000 2.641 88 I HA 0.310 4.481 4.170 0.002 0.000 0.275 88 I C -2.396 173.825 176.117 0.174 0.000 1.129 88 I CA -1.430 59.931 61.300 0.100 0.000 1.094 88 I CB 1.550 39.595 38.000 0.075 0.000 1.232 88 I HN -0.228 nan 8.210 nan 0.000 0.503 89 P HA -0.019 nan 4.420 nan 0.000 0.271 89 P C 0.119 177.392 177.300 -0.045 0.000 1.228 89 P CA 0.040 63.139 63.100 -0.002 0.000 0.797 89 P CB 0.299 31.994 31.700 -0.008 0.000 0.914 90 T N -2.212 112.287 114.554 -0.091 0.000 2.919 90 T HA 0.411 4.762 4.350 0.002 0.000 0.302 90 T C 1.251 175.912 174.700 -0.066 0.000 1.031 90 T CA 0.211 62.238 62.100 -0.123 0.000 1.127 90 T CB 0.314 69.112 68.868 -0.117 0.000 0.952 90 T HN 0.847 nan 8.240 nan 0.000 0.540 91 G N 1.512 110.276 108.800 -0.060 0.000 2.299 91 G HA2 -0.226 3.735 3.960 0.002 0.000 0.237 91 G HA3 -0.226 3.735 3.960 0.002 0.000 0.237 91 G C 0.020 174.914 174.900 -0.009 0.000 1.027 91 G CA -0.082 45.000 45.100 -0.031 0.000 0.619 91 G HN 0.837 nan 8.290 nan 0.000 0.513 92 E N 2.457 122.659 120.200 0.002 0.000 2.344 92 E HA 0.434 4.785 4.350 0.002 0.000 0.270 92 E C -1.838 174.791 176.600 0.049 0.000 1.021 92 E CA -1.377 55.038 56.400 0.025 0.000 0.887 92 E CB 0.536 30.257 29.700 0.036 0.000 0.997 92 E HN 0.331 nan 8.360 nan 0.000 0.429 93 P HA 0.092 nan 4.420 nan 0.000 0.272 93 P C -0.287 177.042 177.300 0.049 0.000 1.240 93 P CA -0.415 62.708 63.100 0.038 0.000 0.791 93 P CB 0.607 32.317 31.700 0.016 0.000 0.978 94 c N 2.143 120.773 118.600 0.051 0.000 2.689 94 c HA 0.236 4.807 4.570 0.002 0.000 0.409 94 c C -1.822 172.281 174.090 0.022 0.000 1.293 94 c CA -0.589 55.761 56.329 0.035 0.000 2.136 94 c CB -0.890 41.645 42.510 0.042 0.000 2.719 94 c HN 0.532 nan 8.230 nan 0.000 0.644 95 P HA 0.141 nan 4.420 nan 0.000 0.271 95 P C -0.246 177.072 177.300 0.030 0.000 1.218 95 P CA 0.013 63.123 63.100 0.017 0.000 0.780 95 P CB 0.347 32.058 31.700 0.018 0.000 0.901 96 E N 3.171 123.376 120.200 0.008 0.000 2.404 96 E HA 0.039 4.390 4.350 0.002 0.000 0.261 96 E C -1.322 175.291 176.600 0.021 0.000 1.074 96 E CA -1.188 55.208 56.400 -0.006 0.000 0.917 96 E CB -0.026 29.646 29.700 -0.047 0.000 0.965 96 E HN 0.419 nan 8.360 nan 0.000 0.433 97 P HA 0.091 nan 4.420 nan 0.000 0.257 97 P C 1.069 178.463 177.300 0.157 0.000 1.281 97 P CA 0.253 63.392 63.100 0.066 0.000 0.826 97 P CB 0.321 32.089 31.700 0.113 0.000 1.237 98 L N -0.120 121.190 121.223 0.145 0.000 2.083 98 L HA -0.105 4.237 4.340 0.002 0.000 0.209 98 L C 2.989 179.919 176.870 0.099 0.000 1.083 98 L CA 1.347 56.280 54.840 0.154 0.000 0.752 98 L CB -0.776 41.355 42.059 0.120 0.000 0.899 98 L HN -0.004 nan 8.230 nan 0.000 0.433 99 R N -0.114 120.409 120.500 0.038 0.000 2.081 99 R HA -0.151 4.190 4.340 0.002 0.000 0.235 99 R C 2.236 178.503 176.300 -0.055 0.000 1.131 99 R CA 1.925 58.027 56.100 0.004 0.000 0.960 99 R CB -0.253 30.039 30.300 -0.012 0.000 0.856 99 R HN 0.217 nan 8.270 nan 0.000 0.436 100 T N -0.159 114.305 114.554 -0.151 0.000 2.746 100 T HA -0.156 4.195 4.350 0.002 0.000 0.267 100 T C 0.777 175.215 174.700 -0.438 0.000 1.039 100 T CA 1.397 63.280 62.100 -0.363 0.000 1.142 100 T CB -0.202 68.309 68.868 -0.596 0.000 0.866 100 T HN 0.390 nan 8.240 nan 0.000 0.444 101 Y N 0.303 120.616 120.300 0.022 0.000 2.532 101 Y HA 0.386 4.937 4.550 0.002 0.000 0.283 101 Y C 1.671 177.598 175.900 0.045 0.000 1.181 101 Y CA -0.409 57.709 58.100 0.031 0.000 1.256 101 Y CB 0.005 38.487 38.460 0.036 0.000 1.112 101 Y HN 0.278 nan 8.280 nan 0.000 0.521 102 G N 1.243 110.116 108.800 0.122 0.000 2.249 102 G HA2 -0.305 3.656 3.960 0.002 0.000 0.273 102 G HA3 -0.305 3.656 3.960 0.002 0.000 0.273 102 G C -0.224 174.771 174.900 0.158 0.000 1.036 102 G CA -0.028 45.139 45.100 0.111 0.000 0.824 102 G HN 0.334 nan 8.290 nan 0.000 0.504 103 L N 1.461 122.798 121.223 0.190 0.000 2.289 103 L HA 0.452 4.793 4.340 0.002 0.000 0.285 103 L C -1.111 175.889 176.870 0.217 0.000 1.049 103 L CA -2.212 52.773 54.840 0.241 0.000 0.804 103 L CB 1.357 43.552 42.059 0.227 0.000 1.195 103 L HN 0.015 nan 8.230 nan 0.000 0.428 104 P HA 0.049 nan 4.420 nan 0.000 0.272 104 P C -0.144 177.316 177.300 0.267 0.000 1.240 104 P CA -0.440 62.818 63.100 0.263 0.000 0.791 104 P CB 1.189 33.093 31.700 0.338 0.000 0.978 105 c N -1.915 116.762 118.600 0.128 0.000 3.486 105 c HA 0.529 5.100 4.570 0.002 0.000 0.264 105 c C -0.015 173.843 174.090 -0.387 0.000 1.756 105 c CA -0.557 55.748 56.329 -0.040 0.000 1.764 105 c CB -1.779 40.613 42.510 -0.198 0.000 3.238 105 c HN 0.576 nan 8.230 nan 0.000 0.524 106 H N -1.112 117.910 119.070 -0.080 0.000 2.961 106 H HA 0.579 5.136 4.556 0.002 0.000 0.371 106 H C -0.461 174.371 175.328 -0.826 0.000 1.190 106 H CA -0.407 55.475 56.048 -0.277 0.000 1.138 106 H CB 0.917 30.569 29.762 -0.183 0.000 1.816 106 H HN 0.254 nan 8.280 nan 0.000 0.551 107 c N 3.382 121.681 118.600 -0.501 0.000 2.595 107 c HA 0.289 4.860 4.570 0.002 0.000 0.384 107 c C -1.571 172.327 174.090 -0.321 0.000 1.289 107 c CA -0.798 55.180 56.329 -0.586 0.000 2.372 107 c CB -0.410 42.011 42.510 -0.148 0.000 2.593 107 c HN 0.594 nan 8.230 nan 0.000 0.639 108 P HA 0.361 nan 4.420 nan 0.000 0.281 108 P C -1.402 175.695 177.300 -0.339 0.000 1.249 108 P CA -0.240 62.729 63.100 -0.218 0.000 0.810 108 P CB 0.501 32.169 31.700 -0.054 0.000 1.008 109 F N 1.488 121.476 119.950 0.063 0.000 2.361 109 F HA 0.257 4.786 4.527 0.002 0.000 0.364 109 F C 1.528 177.407 175.800 0.131 0.000 1.120 109 F CA -0.726 57.315 58.000 0.067 0.000 1.102 109 F CB 1.127 40.091 39.000 -0.061 0.000 1.183 109 F HN 0.186 nan 8.300 nan 0.000 0.476 110 K N 2.597 123.184 120.400 0.311 0.000 2.219 110 K HA 0.193 4.514 4.320 0.002 0.000 0.258 110 K C -0.016 176.757 176.600 0.288 0.000 1.008 110 K CA -0.789 55.639 56.287 0.235 0.000 0.928 110 K CB 0.777 33.369 32.500 0.153 0.000 0.983 110 K HN 0.713 nan 8.250 nan 0.000 0.484 111 E N 0.363 120.671 120.200 0.180 0.000 2.442 111 E HA 0.303 4.654 4.350 0.002 0.000 0.262 111 E C 0.204 176.870 176.600 0.110 0.000 1.004 111 E CA -0.279 56.214 56.400 0.155 0.000 0.928 111 E CB 0.448 30.205 29.700 0.094 0.000 0.937 111 E HN 0.861 nan 8.360 nan 0.000 0.446 112 G N 1.574 110.431 108.800 0.094 0.000 2.352 112 G HA2 0.149 4.110 3.960 0.002 0.000 0.283 112 G HA3 0.149 4.110 3.960 0.002 0.000 0.283 112 G C -1.086 173.770 174.900 -0.073 0.000 1.308 112 G CA -0.451 44.619 45.100 -0.051 0.000 0.892 112 G HN 0.585 nan 8.290 nan 0.000 0.504 113 T N 0.262 114.682 114.554 -0.223 0.000 2.855 113 T HA 0.696 5.047 4.350 0.002 0.000 0.281 113 T C -1.470 173.016 174.700 -0.356 0.000 1.007 113 T CA -0.007 62.014 62.100 -0.133 0.000 1.009 113 T CB 1.250 70.078 68.868 -0.067 0.000 0.983 113 T HN 0.419 nan 8.240 nan 0.000 0.455 114 Y N 0.618 120.918 120.300 0.001 0.000 2.391 114 Y HA 0.542 5.093 4.550 0.002 0.000 0.341 114 Y C 0.213 176.098 175.900 -0.026 0.000 0.965 114 Y CA -0.843 57.257 58.100 -0.000 0.000 1.067 114 Y CB 2.071 40.525 38.460 -0.009 0.000 1.199 114 Y HN 0.523 nan 8.280 nan 0.000 0.450 115 S N 3.776 119.529 115.700 0.090 0.000 2.561 115 S HA 0.585 5.056 4.470 0.002 0.000 0.303 115 S C -1.679 172.894 174.600 -0.044 0.000 1.110 115 S CA -0.593 57.611 58.200 0.006 0.000 1.034 115 S CB 1.486 64.671 63.200 -0.025 0.000 1.010 115 S HN 0.509 nan 8.310 nan 0.000 0.482 116 L N 5.186 126.346 121.223 -0.105 0.000 2.342 116 L HA 0.632 4.974 4.340 0.002 0.000 0.276 116 L C -2.951 173.739 176.870 -0.299 0.000 0.997 116 L CA -1.838 52.874 54.840 -0.213 0.000 0.838 116 L CB 1.041 43.062 42.059 -0.064 0.000 1.224 116 L HN 0.295 nan 8.230 nan 0.000 0.416 117 P HA 0.153 nan 4.420 nan 0.000 0.272 117 P C -1.033 176.108 177.300 -0.265 0.000 1.230 117 P CA -0.395 62.475 63.100 -0.383 0.000 0.788 117 P CB 0.389 31.800 31.700 -0.483 0.000 0.949 118 K N 1.085 121.406 120.400 -0.131 0.000 2.476 118 K HA 0.107 4.428 4.320 0.002 0.000 0.273 118 K C -0.090 176.479 176.600 -0.051 0.000 1.056 118 K CA 0.910 57.158 56.287 -0.064 0.000 1.150 118 K CB -0.443 32.032 32.500 -0.041 0.000 0.838 118 K HN 0.400 nan 8.250 nan 0.000 0.486 119 S N 2.267 117.953 115.700 -0.023 0.000 2.549 119 S HA 0.213 4.684 4.470 0.002 0.000 0.280 119 S C -0.975 173.514 174.600 -0.184 0.000 1.109 119 S CA -1.097 57.036 58.200 -0.112 0.000 0.905 119 S CB 1.869 64.968 63.200 -0.169 0.000 1.081 119 S HN 0.396 nan 8.310 nan 0.000 0.477 120 E N 1.404 121.434 120.200 -0.283 0.000 2.283 120 E HA 0.467 4.818 4.350 0.002 0.000 0.278 120 E C -1.262 175.076 176.600 -0.436 0.000 1.027 120 E CA 0.019 56.292 56.400 -0.212 0.000 0.843 120 E CB 0.835 30.456 29.700 -0.131 0.000 1.062 120 E HN 0.400 nan 8.360 nan 0.000 0.401 121 F N 0.189 120.122 119.950 -0.028 0.000 2.576 121 F HA 0.233 4.761 4.527 0.002 0.000 0.313 121 F C -0.048 175.734 175.800 -0.031 0.000 1.078 121 F CA -1.098 56.884 58.000 -0.029 0.000 0.921 121 F CB 1.629 40.606 39.000 -0.038 0.000 1.232 121 F HN 0.056 nan 8.300 nan 0.000 0.459 122 V N 3.872 123.881 119.914 0.159 0.000 2.432 122 V HA 0.211 4.332 4.120 0.002 0.000 0.271 122 V C -0.079 176.055 176.094 0.066 0.000 1.046 122 V CA -0.803 61.544 62.300 0.077 0.000 0.945 122 V CB 1.088 32.937 31.823 0.043 0.000 0.992 122 V HN 0.507 nan 8.190 nan 0.000 0.471 123 V N 8.146 128.082 119.914 0.036 0.000 2.599 123 V HA 0.076 4.197 4.120 0.002 0.000 0.300 123 V C -1.718 174.375 176.094 -0.002 0.000 1.034 123 V CA -1.076 61.227 62.300 0.005 0.000 1.115 123 V CB 0.083 31.898 31.823 -0.013 0.000 0.934 123 V HN 0.816 nan 8.190 nan 0.000 0.485 124 P HA -0.042 nan 4.420 nan 0.000 0.264 124 P C -0.536 176.758 177.300 -0.010 0.000 1.173 124 P CA 0.206 63.301 63.100 -0.009 0.000 0.761 124 P CB 0.245 31.937 31.700 -0.013 0.000 0.794 125 D N 3.442 123.841 120.400 -0.003 0.000 2.428 125 D HA 0.175 4.816 4.640 0.002 0.000 0.221 125 D C -0.923 175.375 176.300 -0.003 0.000 1.123 125 D CA -0.077 53.921 54.000 -0.003 0.000 0.869 125 D CB 0.025 40.826 40.800 0.001 0.000 1.032 125 D HN 0.043 nan 8.370 nan 0.000 0.506 126 L N 3.327 124.543 121.223 -0.011 0.000 2.295 126 L HA 0.266 4.607 4.340 0.002 0.000 0.285 126 L C 0.675 177.536 176.870 -0.016 0.000 1.035 126 L CA -0.587 54.246 54.840 -0.012 0.000 0.806 126 L CB 1.677 43.723 42.059 -0.022 0.000 1.214 126 L HN 0.334 nan 8.230 nan 0.000 0.426 127 E N 3.826 124.020 120.200 -0.010 0.000 2.323 127 E HA 0.171 4.522 4.350 0.002 0.000 0.313 127 E C -0.759 175.825 176.600 -0.026 0.000 1.236 127 E CA -0.067 56.327 56.400 -0.009 0.000 1.333 127 E CB -0.203 29.497 29.700 0.001 0.000 1.138 127 E HN 0.211 nan 8.360 nan 0.000 0.492 128 L N 1.986 123.182 121.223 -0.044 0.000 2.365 128 L HA 0.404 4.745 4.340 0.002 0.000 0.273 128 L C -2.190 174.619 176.870 -0.103 0.000 1.000 128 L CA -2.068 52.717 54.840 -0.092 0.000 0.819 128 L CB 1.441 43.432 42.059 -0.112 0.000 1.284 128 L HN 0.012 nan 8.230 nan 0.000 0.418 129 P HA 0.179 nan 4.420 nan 0.000 0.269 129 P C 0.553 177.750 177.300 -0.171 0.000 1.215 129 P CA -0.279 62.755 63.100 -0.109 0.000 0.780 129 P CB 0.665 32.294 31.700 -0.118 0.000 0.898 130 S N 1.572 117.261 115.700 -0.019 0.000 2.399 130 S HA -0.149 4.322 4.470 0.002 0.000 0.231 130 S C 1.725 176.335 174.600 0.018 0.000 1.022 130 S CA 0.532 58.735 58.200 0.005 0.000 0.983 130 S CB -1.201 62.038 63.200 0.064 0.000 0.803 130 S HN 0.742 nan 8.310 nan 0.000 0.480 131 W N 1.563 122.879 121.300 0.027 0.000 2.364 131 W HA 0.040 4.701 4.660 0.001 0.000 0.281 131 W C 1.295 177.828 176.519 0.023 0.000 1.219 131 W CA 0.192 57.549 57.345 0.020 0.000 1.220 131 W CB -0.773 28.694 29.460 0.011 0.000 1.127 131 W HN 0.305 nan 8.180 nan 0.000 0.556 132 L N 1.602 122.348 121.223 -0.796 0.000 2.249 132 L HA -0.097 4.244 4.340 0.002 0.000 0.207 132 L C 2.987 179.711 176.870 -0.244 0.000 1.090 132 L CA 1.967 56.361 54.840 -0.743 0.000 0.802 132 L CB -0.587 40.874 42.059 -0.997 0.000 0.947 132 L HN -0.000 nan 8.230 nan 0.000 0.453 133 T N -4.868 109.605 114.554 -0.136 0.000 3.009 133 T HA 0.003 4.354 4.350 0.002 0.000 0.258 133 T C 1.029 175.825 174.700 0.160 0.000 1.063 133 T CA 0.137 62.266 62.100 0.049 0.000 1.139 133 T CB -0.540 68.329 68.868 0.001 0.000 0.890 133 T HN 0.046 nan 8.240 nan 0.000 0.471 134 T N 2.168 116.775 114.554 0.089 0.000 2.934 134 T HA 0.503 4.854 4.350 0.002 0.000 0.306 134 T C 0.639 175.398 174.700 0.098 0.000 1.042 134 T CA 0.651 62.819 62.100 0.114 0.000 1.145 134 T CB 0.201 69.122 68.868 0.089 0.000 0.982 134 T HN 0.945 nan 8.240 nan 0.000 0.544 135 G N 2.921 111.791 108.800 0.116 0.000 2.346 135 G HA2 0.069 4.030 3.960 0.002 0.000 0.294 135 G HA3 0.069 4.030 3.960 0.002 0.000 0.294 135 G C -1.685 173.227 174.900 0.020 0.000 1.294 135 G CA -1.092 44.000 45.100 -0.013 0.000 0.962 135 G HN 0.613 nan 8.290 nan 0.000 0.508 136 N N -0.221 118.393 118.700 -0.143 0.000 2.473 136 N HA 0.727 5.468 4.740 0.002 0.000 0.291 136 N C -1.168 174.295 175.510 -0.079 0.000 1.083 136 N CA 0.062 53.128 53.050 0.027 0.000 0.951 136 N CB 1.256 39.785 38.487 0.069 0.000 1.164 136 N HN 0.491 nan 8.380 nan 0.000 0.480 137 Y N -0.382 120.111 120.300 0.322 0.000 2.581 137 Y HA 0.512 5.063 4.550 0.002 0.000 0.345 137 Y C 0.260 176.326 175.900 0.277 0.000 1.036 137 Y CA -1.173 57.145 58.100 0.365 0.000 1.042 137 Y CB 2.189 40.763 38.460 0.189 0.000 1.289 137 Y HN 0.353 nan 8.280 nan 0.000 0.471 138 R N 2.156 122.845 120.500 0.315 0.000 2.626 138 R HA 0.802 5.143 4.340 0.002 0.000 0.274 138 R C -2.321 174.001 176.300 0.037 0.000 1.031 138 R CA -0.713 55.400 56.100 0.021 0.000 0.898 138 R CB 2.448 32.521 30.300 -0.377 0.000 1.222 138 R HN 0.865 nan 8.270 nan 0.000 0.455 139 I N 0.918 121.496 120.570 0.014 0.000 2.686 139 I HA 0.401 4.572 4.170 0.002 0.000 0.295 139 I C -1.303 174.801 176.117 -0.022 0.000 1.114 139 I CA -0.706 60.599 61.300 0.009 0.000 1.038 139 I CB 2.489 40.508 38.000 0.031 0.000 1.238 139 I HN 0.882 nan 8.210 nan 0.000 0.420 140 E N 5.139 125.318 120.200 -0.035 0.000 2.210 140 E HA 0.419 4.770 4.350 0.002 0.000 0.266 140 E C -1.794 174.780 176.600 -0.044 0.000 0.883 140 E CA -0.493 55.881 56.400 -0.043 0.000 0.761 140 E CB 1.931 31.596 29.700 -0.058 0.000 1.156 140 E HN 0.499 nan 8.360 nan 0.000 0.412 141 S N 3.689 119.361 115.700 -0.046 0.000 2.605 141 S HA 0.455 4.926 4.470 0.002 0.000 0.308 141 S C -1.207 173.351 174.600 -0.069 0.000 1.113 141 S CA -0.564 57.597 58.200 -0.065 0.000 1.049 141 S CB 1.106 64.260 63.200 -0.077 0.000 1.001 141 S HN 0.313 nan 8.310 nan 0.000 0.480 142 V N 5.758 125.627 119.914 -0.075 0.000 2.459 142 V HA 0.595 4.716 4.120 0.002 0.000 0.295 142 V C -0.474 175.570 176.094 -0.083 0.000 1.029 142 V CA -0.798 61.461 62.300 -0.068 0.000 0.874 142 V CB 1.440 33.229 31.823 -0.057 0.000 0.985 142 V HN 0.806 nan 8.190 nan 0.000 0.438 143 L N 5.433 126.610 121.223 -0.077 0.000 2.322 143 L HA 0.882 5.223 4.340 0.002 0.000 0.281 143 L C 0.033 176.876 176.870 -0.044 0.000 1.014 143 L CA 0.548 55.340 54.840 -0.080 0.000 0.815 143 L CB 1.803 43.804 42.059 -0.096 0.000 1.247 143 L HN 0.893 nan 8.230 nan 0.000 0.421 144 S N 2.124 117.806 115.700 -0.031 0.000 2.638 144 S HA 0.837 5.308 4.470 0.002 0.000 0.274 144 S C -0.943 173.657 174.600 -0.001 0.000 1.157 144 S CA -0.702 57.489 58.200 -0.015 0.000 0.826 144 S CB 1.607 64.794 63.200 -0.022 0.000 1.139 144 S HN 0.731 nan 8.310 nan 0.000 0.474 145 S N 0.278 115.981 115.700 0.006 0.000 2.720 145 S HA 0.582 5.053 4.470 0.002 0.000 0.278 145 S C -0.253 174.354 174.600 0.011 0.000 1.172 145 S CA 0.067 58.277 58.200 0.016 0.000 1.019 145 S CB 0.411 63.633 63.200 0.037 0.000 1.049 145 S HN 1.754 nan 8.310 nan 0.000 0.483 146 S N 3.019 118.722 115.700 0.004 0.000 3.587 146 S HA -0.178 4.293 4.470 0.002 0.000 0.337 146 S C 1.231 175.833 174.600 0.002 0.000 1.119 146 S CA 1.460 59.664 58.200 0.007 0.000 0.976 146 S CB -1.763 61.448 63.200 0.019 0.000 0.922 146 S HN 2.299 nan 8.310 nan 0.000 0.503 147 G N -0.171 108.626 108.800 -0.006 0.000 2.217 147 G HA2 -0.298 3.663 3.960 0.002 0.000 0.246 147 G HA3 -0.298 3.663 3.960 0.002 0.000 0.246 147 G C -0.143 174.754 174.900 -0.004 0.000 0.990 147 G CA 0.433 45.529 45.100 -0.007 0.000 0.627 147 G HN 0.659 nan 8.290 nan 0.000 0.522 148 K N 0.504 120.905 120.400 0.001 0.000 2.276 148 K HA 0.469 4.790 4.320 0.002 0.000 0.283 148 K C 0.403 177.002 176.600 -0.001 0.000 1.044 148 K CA -0.710 55.578 56.287 0.003 0.000 0.944 148 K CB 1.083 33.589 32.500 0.010 0.000 1.012 148 K HN 0.168 nan 8.250 nan 0.000 0.472 149 R N 3.218 123.716 120.500 -0.003 0.000 2.316 149 R HA 0.080 4.421 4.340 0.002 0.000 0.314 149 R C 0.401 176.699 176.300 -0.004 0.000 1.069 149 R CA 0.267 56.362 56.100 -0.008 0.000 0.959 149 R CB 0.151 30.445 30.300 -0.010 0.000 0.987 149 R HN 0.694 nan 8.270 nan 0.000 0.446 150 L N 2.258 123.477 121.223 -0.007 0.000 2.362 150 L HA 0.469 4.810 4.340 0.002 0.000 0.204 150 L C 1.026 177.890 176.870 -0.009 0.000 1.060 150 L CA 0.485 55.323 54.840 -0.003 0.000 0.827 150 L CB 0.298 42.356 42.059 -0.001 0.000 1.027 150 L HN 0.817 nan 8.230 nan 0.000 0.474 151 G N -1.553 107.233 108.800 -0.022 0.000 2.601 151 G HA2 0.457 4.418 3.960 0.002 0.000 0.291 151 G HA3 0.457 4.418 3.960 0.002 0.000 0.291 151 G C -2.299 172.582 174.900 -0.031 0.000 1.456 151 G CA -0.332 44.754 45.100 -0.023 0.000 0.804 151 G HN -0.080 nan 8.290 nan 0.000 0.499 152 c N 0.962 119.550 118.600 -0.020 0.000 3.046 152 c HA 0.775 5.346 4.570 0.002 0.000 0.388 152 c C -1.148 172.944 174.090 0.003 0.000 1.041 152 c CA -0.585 55.731 56.329 -0.021 0.000 1.241 152 c CB 0.070 42.567 42.510 -0.022 0.000 1.638 152 c HN 0.992 nan 8.230 nan 0.000 0.539 153 I N 4.741 125.311 120.570 0.001 0.000 2.730 153 I HA 0.604 4.775 4.170 0.002 0.000 0.298 153 I C -1.172 174.963 176.117 0.030 0.000 1.089 153 I CA -0.499 60.830 61.300 0.048 0.000 1.041 153 I CB 1.927 39.956 38.000 0.047 0.000 1.235 153 I HN 0.742 nan 8.210 nan 0.000 0.423 154 K N 7.308 127.740 120.400 0.054 0.000 2.345 154 K HA 0.662 4.983 4.320 0.002 0.000 0.255 154 K C -1.420 175.209 176.600 0.048 0.000 0.934 154 K CA -0.601 55.692 56.287 0.009 0.000 0.801 154 K CB 2.539 35.013 32.500 -0.043 0.000 1.137 154 K HN 0.472 nan 8.250 nan 0.000 0.424 155 I N 1.597 122.186 120.570 0.032 0.000 2.608 155 I HA 0.472 4.643 4.170 0.002 0.000 0.295 155 I C -0.854 175.279 176.117 0.027 0.000 1.049 155 I CA -0.935 60.404 61.300 0.064 0.000 1.063 155 I CB 2.211 40.297 38.000 0.144 0.000 1.248 155 I HN 0.606 nan 8.210 nan 0.000 0.424 156 A N 4.515 127.336 122.820 0.001 0.000 2.330 156 A HA 0.952 5.273 4.320 0.002 0.000 0.313 156 A C -0.814 176.880 177.584 0.183 0.000 1.124 156 A CA -0.382 51.687 52.037 0.054 0.000 0.774 156 A CB 1.331 20.322 19.000 -0.016 0.000 1.198 156 A HN 0.839 nan 8.150 nan 0.000 0.465 157 A N 1.458 124.444 122.820 0.275 0.000 2.556 157 A HA 0.895 5.216 4.320 0.002 0.000 0.294 157 A C -0.398 177.380 177.584 0.323 0.000 1.091 157 A CA -0.479 51.757 52.037 0.332 0.000 0.704 157 A CB 1.453 20.637 19.000 0.307 0.000 1.300 157 A HN 1.048 nan 8.150 nan 0.000 0.406 158 S N 0.124 115.986 115.700 0.270 0.000 2.542 158 S HA 0.744 5.215 4.470 0.002 0.000 0.293 158 S C -0.787 173.936 174.600 0.204 0.000 1.089 158 S CA -0.495 57.869 58.200 0.273 0.000 0.961 158 S CB 1.164 64.483 63.200 0.197 0.000 1.062 158 S HN 0.567 nan 8.310 nan 0.000 0.483 159 L N 2.044 123.412 121.223 0.242 0.000 2.334 159 L HA 0.647 4.988 4.340 0.002 0.000 0.273 159 L C -0.237 176.712 176.870 0.130 0.000 1.013 159 L CA -0.766 54.159 54.840 0.141 0.000 0.816 159 L CB 1.663 43.786 42.059 0.106 0.000 1.278 159 L HN 0.503 nan 8.230 nan 0.000 0.431 160 K N 1.033 121.482 120.400 0.082 0.000 2.545 160 K HA 0.486 4.807 4.320 0.002 0.000 0.252 160 K C -0.358 176.274 176.600 0.054 0.000 0.948 160 K CA -0.458 55.871 56.287 0.070 0.000 0.827 160 K CB 1.803 34.339 32.500 0.060 0.000 1.128 160 K HN 0.774 nan 8.250 nan 0.000 0.429 161 G N 4.137 112.971 108.800 0.056 0.000 2.403 161 G HA2 0.424 4.385 3.960 0.002 0.000 0.259 161 G HA3 0.424 4.385 3.960 0.002 0.000 0.259 161 G C -0.142 174.783 174.900 0.042 0.000 1.244 161 G CA -0.165 44.960 45.100 0.042 0.000 0.849 161 G HN 0.723 nan 8.290 nan 0.000 0.532 162 I N 0.000 120.590 120.570 0.033 0.000 2.984 162 I HA 0.000 4.171 4.170 0.002 0.000 0.288 162 I CA 0.000 61.319 61.300 0.032 0.000 1.566 162 I CB 0.000 38.023 38.000 0.038 0.000 1.214 162 I HN 0.000 nan 8.210 nan 0.000 0.494