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 1gla_1_F DATA FIRST_RESID 1 DATA SEQUENCE GLFDKLKSLV SXXXXXXXTI EIIAPLSGEI VNIEDVPDVV FAEKIVGDGI DATA SEQUENCE AIKPTGNKMV APVDGTIGKI FETNHAFSIE SDSGVELFVH FGIDTVELKG DATA SEQUENCE EGFKRIAEEG QRVKVGDTVI EFDLPLLEEK AKSTLTPVVI SNMDEIKELI DATA SEQUENCE KLSGSVTVGE TPVIRIKK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.586 174.900 -0.524 0.000 0.946 1 G CA 0.000 44.899 45.100 -0.335 0.000 0.502 2 L N -0.129 120.682 121.223 -0.687 0.000 2.482 2 L HA 0.863 5.204 4.340 0.002 0.000 0.263 2 L C -0.735 175.727 176.870 -0.679 0.000 0.957 2 L CA -0.969 53.506 54.840 -0.609 0.000 0.836 2 L CB 1.130 43.035 42.059 -0.257 0.000 1.324 2 L HN 0.762 nan 8.230 nan 0.000 0.406 3 F N 0.529 120.464 119.950 -0.025 0.000 2.925 3 F HA 0.266 4.794 4.527 0.002 0.000 0.302 3 F C 1.380 177.167 175.800 -0.020 0.000 1.189 3 F CA -0.460 57.528 58.000 -0.020 0.000 1.346 3 F CB 0.285 39.274 39.000 -0.018 0.000 0.954 3 F HN 0.744 nan 8.300 nan 0.000 0.506 4 D N 0.864 121.292 120.400 0.047 0.000 2.194 4 D HA -0.079 4.562 4.640 0.002 0.000 0.204 4 D C 2.150 178.467 176.300 0.028 0.000 0.964 4 D CA 0.827 54.849 54.000 0.036 0.000 0.846 4 D CB 0.345 41.145 40.800 -0.000 0.000 0.962 4 D HN 0.410 nan 8.370 nan 0.000 0.490 5 K N 0.348 120.758 120.400 0.017 0.000 2.476 5 K HA 0.096 4.417 4.320 0.002 0.000 0.196 5 K C 0.473 177.093 176.600 0.033 0.000 1.025 5 K CA 0.001 56.297 56.287 0.015 0.000 1.138 5 K CB -0.405 32.095 32.500 -0.001 0.000 0.860 5 K HN -0.029 nan 8.250 nan 0.000 0.515 6 L N 1.097 122.356 121.223 0.061 0.000 2.309 6 L HA 0.523 4.864 4.340 0.002 0.000 0.282 6 L C 0.509 177.411 176.870 0.053 0.000 1.036 6 L CA -0.624 54.262 54.840 0.076 0.000 0.806 6 L CB 1.489 43.639 42.059 0.150 0.000 1.220 6 L HN 0.328 nan 8.230 nan 0.000 0.429 7 K N 2.081 122.502 120.400 0.035 0.000 2.355 7 K HA 0.596 4.917 4.320 0.002 0.000 0.270 7 K C 0.098 176.706 176.600 0.013 0.000 1.003 7 K CA 0.198 56.497 56.287 0.020 0.000 0.957 7 K CB 0.018 32.526 32.500 0.013 0.000 0.939 7 K HN 0.822 nan 8.250 nan 0.000 0.482 8 S N 0.031 115.736 115.700 0.008 0.000 2.566 8 S HA 0.585 5.056 4.470 0.002 0.000 0.298 8 S C -0.409 174.188 174.600 -0.005 0.000 1.083 8 S CA -0.845 57.355 58.200 -0.001 0.000 0.978 8 S CB 1.398 64.600 63.200 0.004 0.000 1.073 8 S HN 0.711 nan 8.310 nan 0.000 0.491 9 L N 3.165 124.380 121.223 -0.012 0.000 2.448 9 L HA 0.358 4.699 4.340 0.002 0.000 0.278 9 L C -0.542 176.324 176.870 -0.007 0.000 1.201 9 L CA 0.084 54.917 54.840 -0.012 0.000 1.036 9 L CB -0.592 41.455 42.059 -0.020 0.000 1.325 9 L HN 0.643 nan 8.230 nan 0.000 0.441 10 V N 3.567 123.479 119.914 -0.003 0.000 3.083 10 V HA 0.891 5.012 4.120 0.002 0.000 0.306 10 V C 0.716 176.810 176.094 -0.000 0.000 1.077 10 V CA 0.455 62.755 62.300 0.000 0.000 1.073 10 V CB 1.089 32.913 31.823 0.003 0.000 1.081 10 V HN 0.964 nan 8.190 nan 0.000 0.474 20 I N 3.791 124.367 120.570 0.010 0.000 2.587 20 I HA 0.282 4.453 4.170 0.002 0.000 0.284 20 I C 0.831 176.955 176.117 0.011 0.000 1.134 20 I CA 0.106 61.413 61.300 0.012 0.000 1.410 20 I CB 0.581 38.589 38.000 0.013 0.000 1.392 20 I HN 0.545 nan 8.210 nan 0.000 0.545 21 E N 5.870 126.078 120.200 0.012 0.000 2.202 21 E HA 0.521 4.872 4.350 0.002 0.000 0.272 21 E C -0.913 175.696 176.600 0.015 0.000 0.951 21 E CA -0.768 55.639 56.400 0.012 0.000 0.813 21 E CB 1.811 31.517 29.700 0.011 0.000 1.151 21 E HN 0.341 nan 8.360 nan 0.000 0.398 22 I N 3.907 124.485 120.570 0.013 0.000 2.354 22 I HA 0.272 4.443 4.170 0.002 0.000 0.286 22 I C -0.337 175.788 176.117 0.015 0.000 1.007 22 I CA -0.705 60.603 61.300 0.015 0.000 1.167 22 I CB 0.664 38.668 38.000 0.007 0.000 1.320 22 I HN 0.468 nan 8.210 nan 0.000 0.458 23 I N 4.629 125.213 120.570 0.023 0.000 2.519 23 I HA 0.272 4.443 4.170 0.002 0.000 0.287 23 I C 1.013 177.148 176.117 0.030 0.000 1.047 23 I CA -0.067 61.248 61.300 0.025 0.000 1.381 23 I CB 1.245 39.263 38.000 0.029 0.000 1.417 23 I HN 0.666 nan 8.210 nan 0.000 0.540 24 A N 8.334 131.170 122.820 0.026 0.000 2.540 24 A HA 0.189 4.510 4.320 0.002 0.000 0.264 24 A C -1.625 175.992 177.584 0.055 0.000 1.080 24 A CA -0.587 51.468 52.037 0.029 0.000 0.776 24 A CB -0.703 18.312 19.000 0.025 0.000 1.011 24 A HN 0.637 nan 8.150 nan 0.000 0.514 25 P HA 0.019 nan 4.420 nan 0.000 0.222 25 P C -0.400 176.991 177.300 0.151 0.000 1.147 25 P CA 1.009 64.185 63.100 0.128 0.000 0.790 25 P CB -0.150 31.625 31.700 0.126 0.000 0.780 26 L N -6.122 115.170 121.223 0.116 0.000 2.720 26 L HA 0.514 4.855 4.340 0.002 0.000 0.261 26 L C -0.503 176.424 176.870 0.095 0.000 1.046 26 L CA -1.138 53.790 54.840 0.147 0.000 0.886 26 L CB 0.479 42.680 42.059 0.237 0.000 1.493 26 L HN -0.519 nan 8.230 nan 0.000 0.407 27 S N -0.726 115.040 115.700 0.109 0.000 2.617 27 S HA 0.973 5.444 4.470 0.002 0.000 0.283 27 S C 0.215 174.852 174.600 0.062 0.000 1.189 27 S CA 0.089 58.331 58.200 0.070 0.000 1.036 27 S CB 1.363 64.600 63.200 0.062 0.000 1.014 27 S HN 1.413 nan 8.310 nan 0.000 0.522 28 G N 1.110 109.930 108.800 0.032 0.000 2.325 28 G HA2 0.103 4.064 3.960 0.002 0.000 0.285 28 G HA3 0.103 4.064 3.960 0.002 0.000 0.285 28 G C -1.901 172.998 174.900 -0.000 0.000 1.303 28 G CA -0.958 44.153 45.100 0.018 0.000 0.970 28 G HN 0.518 nan 8.290 nan 0.000 0.490 29 E N 0.077 120.270 120.200 -0.011 0.000 2.313 29 E HA 0.370 4.721 4.350 0.002 0.000 0.276 29 E C 0.385 176.967 176.600 -0.031 0.000 1.031 29 E CA -0.295 56.095 56.400 -0.017 0.000 0.857 29 E CB 1.484 31.173 29.700 -0.017 0.000 1.040 29 E HN 0.393 nan 8.360 nan 0.000 0.408 30 I N 2.714 123.267 120.570 -0.028 0.000 2.556 30 I HA 0.042 4.213 4.170 0.002 0.000 0.284 30 I C 0.085 176.180 176.117 -0.037 0.000 1.114 30 I CA -0.086 61.193 61.300 -0.036 0.000 1.418 30 I CB 0.645 38.630 38.000 -0.027 0.000 1.394 30 I HN 0.032 nan 8.210 nan 0.000 0.552 31 V N 6.038 125.922 119.914 -0.049 0.000 2.735 31 V HA 0.218 4.339 4.120 0.002 0.000 0.310 31 V C -0.127 175.940 176.094 -0.045 0.000 1.061 31 V CA -0.954 61.318 62.300 -0.046 0.000 0.913 31 V CB 2.232 34.020 31.823 -0.058 0.000 1.005 31 V HN 0.718 nan 8.190 nan 0.000 0.428 32 N N 2.591 121.272 118.700 -0.031 0.000 2.458 32 N HA 0.141 4.882 4.740 0.002 0.000 0.258 32 N C 1.139 176.633 175.510 -0.026 0.000 1.219 32 N CA -0.101 52.935 53.050 -0.023 0.000 0.902 32 N CB 0.975 39.454 38.487 -0.012 0.000 1.076 32 N HN 0.723 nan 8.380 nan 0.000 0.455 33 I N 1.787 122.345 120.570 -0.021 0.000 2.361 33 I HA -0.223 3.948 4.170 0.002 0.000 0.251 33 I C 1.789 177.918 176.117 0.020 0.000 1.133 33 I CA 1.080 62.374 61.300 -0.011 0.000 1.413 33 I CB 0.015 38.020 38.000 0.009 0.000 1.073 33 I HN 0.645 nan 8.210 nan 0.000 0.424 34 E N -0.259 119.951 120.200 0.018 0.000 2.511 34 E HA -0.165 4.186 4.350 0.002 0.000 0.196 34 E C 0.605 177.215 176.600 0.016 0.000 1.066 34 E CA 0.568 56.982 56.400 0.024 0.000 0.871 34 E CB -0.427 29.284 29.700 0.017 0.000 0.863 34 E HN 0.574 nan 8.360 nan 0.000 0.520 35 D N 0.936 121.339 120.400 0.005 0.000 2.350 35 D HA 0.053 4.694 4.640 0.002 0.000 0.213 35 D C -0.004 176.296 176.300 0.001 0.000 1.031 35 D CA 0.064 54.064 54.000 -0.000 0.000 0.861 35 D CB 0.926 41.719 40.800 -0.012 0.000 0.926 35 D HN 0.001 nan 8.370 nan 0.000 0.520 36 V N 4.274 124.193 119.914 0.008 0.000 2.439 36 V HA 0.060 4.181 4.120 0.002 0.000 0.271 36 V C -1.738 174.396 176.094 0.066 0.000 1.040 36 V CA -0.770 61.540 62.300 0.016 0.000 1.002 36 V CB 1.226 33.048 31.823 -0.001 0.000 1.000 36 V HN 0.007 nan 8.190 nan 0.000 0.477 37 P HA 0.190 nan 4.420 nan 0.000 0.218 37 P C -0.501 176.845 177.300 0.078 0.000 1.793 37 P CA 0.234 63.367 63.100 0.054 0.000 0.941 37 P CB 0.241 31.962 31.700 0.035 0.000 1.919 38 D N 0.969 121.435 120.400 0.110 0.000 2.591 38 D HA 0.010 4.651 4.640 0.002 0.000 0.222 38 D C 1.222 177.550 176.300 0.047 0.000 1.360 38 D CA -0.351 53.700 54.000 0.086 0.000 0.967 38 D CB 2.634 43.531 40.800 0.161 0.000 1.456 38 D HN -0.102 nan 8.370 nan 0.000 0.588 39 V N 2.172 122.082 119.914 -0.007 0.000 2.982 39 V HA -0.180 3.941 4.120 0.002 0.000 0.265 39 V C 1.917 177.971 176.094 -0.066 0.000 1.122 39 V CA 1.802 64.090 62.300 -0.020 0.000 1.143 39 V CB -1.193 30.615 31.823 -0.025 0.000 0.726 39 V HN 0.504 nan 8.190 nan 0.000 0.507 40 V N -4.279 115.529 119.914 -0.177 0.000 2.871 40 V HA 0.064 4.185 4.120 0.002 0.000 0.256 40 V C 2.169 178.123 176.094 -0.234 0.000 1.082 40 V CA 1.213 63.360 62.300 -0.255 0.000 1.105 40 V CB -1.075 30.509 31.823 -0.398 0.000 0.713 40 V HN 0.368 nan 8.190 nan 0.000 0.473 41 F N 1.742 121.679 119.950 -0.022 0.000 2.222 41 F HA 0.505 5.033 4.527 0.001 0.000 0.285 41 F C 2.751 178.540 175.800 -0.018 0.000 1.068 41 F CA 0.846 58.834 58.000 -0.020 0.000 1.265 41 F CB -1.355 37.627 39.000 -0.031 0.000 1.087 41 F HN 0.152 nan 8.300 nan 0.000 0.511 42 A N -0.227 122.696 122.820 0.172 0.000 2.032 42 A HA -0.203 4.118 4.320 0.002 0.000 0.221 42 A C 1.515 179.129 177.584 0.051 0.000 1.165 42 A CA 1.887 53.977 52.037 0.088 0.000 0.645 42 A CB -0.837 18.200 19.000 0.062 0.000 0.807 42 A HN 0.510 nan 8.150 nan 0.000 0.453 43 E N -1.599 118.621 120.200 0.034 0.000 2.585 43 E HA 0.221 4.572 4.350 0.002 0.000 0.206 43 E C -0.348 176.259 176.600 0.013 0.000 1.007 43 E CA -0.440 55.968 56.400 0.015 0.000 1.028 43 E CB 0.412 30.110 29.700 -0.003 0.000 1.087 43 E HN 0.298 nan 8.360 nan 0.000 0.455 44 K N -0.601 119.819 120.400 0.034 0.000 3.048 44 K HA -0.241 4.080 4.320 0.002 0.000 0.274 44 K C 0.593 177.198 176.600 0.008 0.000 1.098 44 K CA 0.441 56.748 56.287 0.033 0.000 0.807 44 K CB -1.934 30.580 32.500 0.023 0.000 1.217 44 K HN 0.353 nan 8.250 nan 0.000 0.477 45 I N -1.402 119.155 120.570 -0.021 0.000 2.202 45 I HA -0.234 3.937 4.170 0.002 0.000 0.242 45 I C 2.146 178.229 176.117 -0.056 0.000 1.091 45 I CA 1.564 62.835 61.300 -0.049 0.000 1.368 45 I CB -0.217 37.734 38.000 -0.081 0.000 1.058 45 I HN 0.196 nan 8.210 nan 0.000 0.410 46 V N -0.177 119.693 119.914 -0.073 0.000 2.788 46 V HA 0.266 4.387 4.120 0.002 0.000 0.251 46 V C 0.772 176.863 176.094 -0.005 0.000 1.068 46 V CA 1.333 63.589 62.300 -0.074 0.000 1.090 46 V CB 0.056 31.789 31.823 -0.150 0.000 0.710 46 V HN 0.536 nan 8.190 nan 0.000 0.467 47 G N -0.788 108.040 108.800 0.046 0.000 2.322 47 G HA2 0.374 4.335 3.960 0.002 0.000 0.295 47 G HA3 0.374 4.335 3.960 0.002 0.000 0.295 47 G C -2.279 172.669 174.900 0.079 0.000 1.369 47 G CA -0.041 45.095 45.100 0.061 0.000 0.821 47 G HN 0.180 nan 8.290 nan 0.000 0.536 48 D N -1.340 119.096 120.400 0.059 0.000 2.457 48 D HA 0.799 5.440 4.640 0.002 0.000 0.240 48 D C 0.560 176.883 176.300 0.039 0.000 1.041 48 D CA 0.895 54.925 54.000 0.051 0.000 0.861 48 D CB 1.847 42.667 40.800 0.032 0.000 1.394 48 D HN 1.191 nan 8.370 nan 0.000 0.473 49 G N 1.098 109.914 108.800 0.027 0.000 2.593 49 G HA2 0.401 4.362 3.960 0.002 0.000 0.103 49 G HA3 0.401 4.362 3.960 0.002 0.000 0.103 49 G C -1.178 173.714 174.900 -0.014 0.000 1.103 49 G CA 0.044 45.146 45.100 0.004 0.000 1.109 49 G HN 0.742 nan 8.290 nan 0.000 0.516 50 I N -1.720 118.826 120.570 -0.039 0.000 3.457 50 I HA 1.006 5.177 4.170 0.002 0.000 0.307 50 I C 0.020 176.076 176.117 -0.102 0.000 1.138 50 I CA -1.181 60.086 61.300 -0.055 0.000 0.974 50 I CB 1.600 39.573 38.000 -0.045 0.000 1.324 50 I HN 1.229 nan 8.210 nan 0.000 0.485 51 A N 1.170 123.924 122.820 -0.110 0.000 2.430 51 A HA 0.949 5.270 4.320 0.002 0.000 0.300 51 A C -1.010 176.494 177.584 -0.134 0.000 1.124 51 A CA -0.661 51.281 52.037 -0.159 0.000 0.766 51 A CB 1.230 20.132 19.000 -0.163 0.000 1.328 51 A HN 0.676 nan 8.150 nan 0.000 0.424 52 I N 0.747 121.218 120.570 -0.166 0.000 2.512 52 I HA 0.293 4.464 4.170 0.002 0.000 0.287 52 I C -0.201 175.818 176.117 -0.164 0.000 1.069 52 I CA -0.416 60.804 61.300 -0.132 0.000 1.056 52 I CB 2.229 40.164 38.000 -0.108 0.000 1.229 52 I HN 0.687 nan 8.210 nan 0.000 0.429 53 K N 8.364 128.695 120.400 -0.114 0.000 2.262 53 K HA 0.300 4.621 4.320 0.002 0.000 0.288 53 K C -2.285 174.272 176.600 -0.071 0.000 1.090 53 K CA -1.423 54.798 56.287 -0.109 0.000 0.918 53 K CB 0.591 33.052 32.500 -0.064 0.000 1.139 53 K HN 0.230 nan 8.250 nan 0.000 0.462 54 P HA 0.042 nan 4.420 nan 0.000 0.275 54 P C -0.102 177.276 177.300 0.131 0.000 1.228 54 P CA -0.123 62.996 63.100 0.032 0.000 0.786 54 P CB 1.551 33.231 31.700 -0.032 0.000 0.927 55 T N -1.040 113.613 114.554 0.165 0.000 2.954 55 T HA 0.381 4.732 4.350 0.002 0.000 0.252 55 T C 0.781 175.569 174.700 0.147 0.000 0.983 55 T CA -0.017 62.165 62.100 0.138 0.000 0.941 55 T CB -0.052 68.862 68.868 0.076 0.000 1.141 55 T HN 0.562 nan 8.240 nan 0.000 0.500 56 G N 0.680 109.578 108.800 0.163 0.000 2.701 56 G HA2 0.446 4.407 3.960 0.002 0.000 0.300 56 G HA3 0.446 4.407 3.960 0.002 0.000 0.300 56 G C -0.231 174.561 174.900 -0.180 0.000 1.410 56 G CA -0.849 44.268 45.100 0.028 0.000 1.014 56 G HN -0.074 nan 8.290 nan 0.000 0.509 57 N N -0.156 118.251 118.700 -0.487 0.000 2.750 57 N HA -0.176 4.565 4.740 0.002 0.000 0.211 57 N C 0.733 175.627 175.510 -1.026 0.000 1.145 57 N CA 1.406 53.837 53.050 -1.030 0.000 0.971 57 N CB -0.258 37.926 38.487 -0.504 0.000 0.989 57 N HN 0.822 nan 8.380 nan 0.000 0.456 58 K N -1.420 118.648 120.400 -0.553 0.000 2.444 58 K HA 0.595 4.916 4.320 0.002 0.000 0.252 58 K C -0.894 175.829 176.600 0.206 0.000 0.993 58 K CA -0.913 55.262 56.287 -0.187 0.000 0.847 58 K CB 1.906 34.356 32.500 -0.083 0.000 1.340 58 K HN -0.127 nan 8.250 nan 0.000 0.446 59 M N 2.542 122.298 119.600 0.259 0.000 2.204 59 M HA 0.368 4.849 4.480 0.002 0.000 0.293 59 M C -1.963 174.414 176.300 0.127 0.000 0.994 59 M CA -0.744 54.752 55.300 0.328 0.000 0.925 59 M CB 2.133 34.999 32.600 0.443 0.000 1.577 59 M HN 0.568 nan 8.290 nan 0.000 0.439 60 V N 3.174 123.182 119.914 0.157 0.000 2.960 60 V HA 0.778 4.899 4.120 0.002 0.000 0.315 60 V C -0.319 175.865 176.094 0.149 0.000 1.087 60 V CA -0.856 61.490 62.300 0.076 0.000 0.982 60 V CB 2.269 34.138 31.823 0.077 0.000 1.039 60 V HN 0.911 nan 8.190 nan 0.000 0.437 61 A N 5.698 128.562 122.820 0.073 0.000 2.505 61 A HA 0.322 4.643 4.320 0.002 0.000 0.271 61 A C -1.373 176.300 177.584 0.150 0.000 1.112 61 A CA -0.546 51.577 52.037 0.144 0.000 0.781 61 A CB -0.139 18.902 19.000 0.068 0.000 1.059 61 A HN 0.685 nan 8.150 nan 0.000 0.508 62 P HA 0.046 nan 4.420 nan 0.000 0.241 62 P C 0.100 177.443 177.300 0.072 0.000 1.191 62 P CA 1.090 64.254 63.100 0.106 0.000 0.771 62 P CB -0.246 31.504 31.700 0.083 0.000 0.929 63 V N -4.305 115.656 119.914 0.079 0.000 3.206 63 V HA 0.486 4.607 4.120 0.002 0.000 0.305 63 V C -1.296 174.833 176.094 0.059 0.000 1.257 63 V CA -1.211 61.124 62.300 0.059 0.000 1.057 63 V CB 1.918 33.773 31.823 0.053 0.000 1.075 63 V HN -0.240 nan 8.190 nan 0.000 0.443 64 D N 1.427 121.855 120.400 0.045 0.000 2.347 64 D HA 0.627 5.268 4.640 0.002 0.000 0.235 64 D C 0.249 176.576 176.300 0.044 0.000 1.149 64 D CA 0.673 54.698 54.000 0.041 0.000 0.850 64 D CB 1.627 42.446 40.800 0.030 0.000 1.061 64 D HN 1.184 nan 8.370 nan 0.000 0.487 65 G N 1.296 110.127 108.800 0.051 0.000 2.428 65 G HA2 0.314 4.275 3.960 0.002 0.000 0.305 65 G HA3 0.314 4.275 3.960 0.002 0.000 0.305 65 G C -1.078 173.857 174.900 0.058 0.000 1.260 65 G CA -0.529 44.603 45.100 0.053 0.000 0.853 65 G HN 0.258 nan 8.290 nan 0.000 0.480 66 T N 1.203 115.795 114.554 0.063 0.000 2.902 66 T HA 0.531 4.882 4.350 0.002 0.000 0.283 66 T C 0.138 174.893 174.700 0.090 0.000 1.009 66 T CA -0.368 61.770 62.100 0.063 0.000 1.051 66 T CB 1.310 70.210 68.868 0.053 0.000 0.999 66 T HN 0.331 nan 8.240 nan 0.000 0.474 67 I N 3.248 123.872 120.570 0.090 0.000 2.452 67 I HA 0.181 4.352 4.170 0.002 0.000 0.287 67 I C 1.564 177.755 176.117 0.124 0.000 1.079 67 I CA 0.073 61.452 61.300 0.131 0.000 1.387 67 I CB 0.389 38.444 38.000 0.091 0.000 1.404 67 I HN 0.891 nan 8.210 nan 0.000 0.522 68 G N 7.278 116.169 108.800 0.152 0.000 2.556 68 G HA2 -0.097 3.864 3.960 0.002 0.000 0.215 68 G HA3 -0.097 3.864 3.960 0.002 0.000 0.215 68 G C 0.317 175.304 174.900 0.146 0.000 1.258 68 G CA 0.568 45.747 45.100 0.132 0.000 0.811 68 G HN 0.624 nan 8.290 nan 0.000 0.557 69 K N -1.140 119.384 120.400 0.207 0.000 2.542 69 K HA 0.635 4.956 4.320 0.002 0.000 0.259 69 K C -1.530 175.253 176.600 0.305 0.000 0.932 69 K CA -0.726 55.692 56.287 0.220 0.000 0.820 69 K CB 1.629 34.251 32.500 0.202 0.000 1.345 69 K HN 0.083 nan 8.250 nan 0.000 0.432 70 I N 3.210 123.928 120.570 0.247 0.000 2.359 70 I HA 0.352 4.523 4.170 0.002 0.000 0.294 70 I C -0.449 175.862 176.117 0.324 0.000 0.987 70 I CA -0.819 60.630 61.300 0.247 0.000 1.225 70 I CB 0.617 38.688 38.000 0.119 0.000 1.366 70 I HN 0.478 nan 8.210 nan 0.000 0.466 71 F N 3.806 123.764 119.950 0.014 0.000 2.553 71 F HA 0.022 4.550 4.527 0.001 0.000 0.356 71 F C 1.798 177.604 175.800 0.010 0.000 1.142 71 F CA -0.636 57.370 58.000 0.010 0.000 1.322 71 F CB 0.318 39.281 39.000 -0.062 0.000 1.126 71 F HN 0.623 nan 8.300 nan 0.000 0.599 72 E N -1.039 119.260 120.200 0.166 0.000 2.268 72 E HA -0.160 4.191 4.350 0.002 0.000 0.195 72 E C 1.258 177.930 176.600 0.120 0.000 0.995 72 E CA 1.517 57.983 56.400 0.110 0.000 0.836 72 E CB -0.459 29.280 29.700 0.065 0.000 0.763 72 E HN 0.665 nan 8.360 nan 0.000 0.491 73 T N -1.981 112.680 114.554 0.178 0.000 3.118 73 T HA 0.068 4.419 4.350 0.002 0.000 0.260 73 T C 0.474 175.232 174.700 0.096 0.000 1.139 73 T CA 0.563 62.762 62.100 0.165 0.000 1.085 73 T CB -0.595 68.402 68.868 0.216 0.000 0.934 73 T HN 0.494 nan 8.240 nan 0.000 0.518 74 N N 0.285 119.013 118.700 0.046 0.000 2.955 74 N HA -0.269 4.472 4.740 0.002 0.000 0.230 74 N C 1.035 176.310 175.510 -0.391 0.000 0.891 74 N CA 1.120 54.125 53.050 -0.074 0.000 1.002 74 N CB -1.629 36.888 38.487 0.048 0.000 1.063 74 N HN 0.803 nan 8.380 nan 0.000 0.601 75 H N -0.504 118.113 119.070 -0.755 0.000 2.545 75 H HA 0.503 5.060 4.556 0.002 0.000 0.282 75 H C 0.581 175.528 175.328 -0.635 0.000 1.020 75 H CA 1.338 56.667 56.048 -1.199 0.000 1.243 75 H CB 0.098 29.189 29.762 -1.117 0.000 1.377 75 H HN 0.440 nan 8.280 nan 0.000 0.581 76 A N 0.337 122.521 122.820 -1.059 0.000 2.594 76 A HA 0.597 4.918 4.320 0.002 0.000 0.291 76 A C -1.448 175.886 177.584 -0.417 0.000 1.105 76 A CA -0.592 50.902 52.037 -0.906 0.000 0.694 76 A CB 1.599 19.694 19.000 -1.509 0.000 1.291 76 A HN 0.341 nan 8.150 nan 0.000 0.410 77 F N -1.195 118.457 119.950 -0.497 0.000 2.686 77 F HA 0.858 5.386 4.527 0.002 0.000 0.311 77 F C -0.586 175.222 175.800 0.013 0.000 1.128 77 F CA -0.872 57.039 58.000 -0.148 0.000 0.946 77 F CB 1.262 40.211 39.000 -0.085 0.000 1.336 77 F HN 0.383 nan 8.300 nan 0.000 0.457 78 S N 2.193 118.065 115.700 0.287 0.000 2.500 78 S HA 0.769 5.240 4.470 0.002 0.000 0.301 78 S C -1.173 173.568 174.600 0.236 0.000 1.092 78 S CA -0.614 57.730 58.200 0.239 0.000 1.030 78 S CB 1.545 64.914 63.200 0.282 0.000 1.031 78 S HN 0.814 nan 8.310 nan 0.000 0.483 79 I N 1.770 122.431 120.570 0.152 0.000 2.730 79 I HA 0.471 4.642 4.170 0.002 0.000 0.298 79 I C -1.159 175.022 176.117 0.107 0.000 1.089 79 I CA -0.614 60.786 61.300 0.166 0.000 1.041 79 I CB 2.027 40.156 38.000 0.216 0.000 1.235 79 I HN 0.634 nan 8.210 nan 0.000 0.423 80 E N 5.072 125.330 120.200 0.097 0.000 2.145 80 E HA 0.318 4.669 4.350 0.002 0.000 0.262 80 E C -0.684 175.953 176.600 0.062 0.000 0.883 80 E CA -0.590 55.852 56.400 0.070 0.000 0.748 80 E CB 1.198 30.935 29.700 0.062 0.000 1.140 80 E HN 0.647 nan 8.360 nan 0.000 0.417 81 S N 2.731 118.463 115.700 0.053 0.000 2.593 81 S HA 0.045 4.516 4.470 0.002 0.000 0.269 81 S C 0.478 175.100 174.600 0.037 0.000 1.334 81 S CA -0.196 58.031 58.200 0.045 0.000 1.015 81 S CB 1.180 64.403 63.200 0.039 0.000 0.912 81 S HN 0.547 nan 8.310 nan 0.000 0.541 82 D N 1.005 121.425 120.400 0.033 0.000 2.264 82 D HA -0.051 4.590 4.640 0.002 0.000 0.208 82 D C 1.617 177.931 176.300 0.023 0.000 0.966 82 D CA 1.372 55.388 54.000 0.027 0.000 0.864 82 D CB -0.139 40.676 40.800 0.024 0.000 0.933 82 D HN 0.692 nan 8.370 nan 0.000 0.499 83 S N -0.488 115.226 115.700 0.023 0.000 2.754 83 S HA 0.262 4.733 4.470 0.002 0.000 0.223 83 S C 1.526 176.138 174.600 0.019 0.000 0.951 83 S CA 0.072 58.284 58.200 0.019 0.000 0.954 83 S CB -0.252 62.959 63.200 0.019 0.000 0.780 83 S HN 0.311 nan 8.310 nan 0.000 0.509 84 G N -0.013 108.800 108.800 0.022 0.000 2.182 84 G HA2 -0.199 3.762 3.960 0.002 0.000 0.248 84 G HA3 -0.199 3.762 3.960 0.002 0.000 0.248 84 G C -0.146 174.768 174.900 0.022 0.000 1.042 84 G CA 0.066 45.178 45.100 0.021 0.000 0.775 84 G HN 0.717 nan 8.290 nan 0.000 0.501 85 V N -0.611 119.319 119.914 0.026 0.000 2.815 85 V HA 0.777 4.898 4.120 0.002 0.000 0.314 85 V C 0.137 176.252 176.094 0.035 0.000 1.064 85 V CA -0.777 61.540 62.300 0.027 0.000 0.952 85 V CB 2.166 34.004 31.823 0.025 0.000 1.020 85 V HN 0.394 nan 8.190 nan 0.000 0.439 86 E N 2.888 123.110 120.200 0.036 0.000 2.244 86 E HA 0.527 4.878 4.350 0.002 0.000 0.260 86 E C -1.818 174.812 176.600 0.051 0.000 0.884 86 E CA -0.559 55.868 56.400 0.046 0.000 0.777 86 E CB 1.328 31.053 29.700 0.041 0.000 1.197 86 E HN 0.397 nan 8.360 nan 0.000 0.416 87 L N 3.721 124.976 121.223 0.053 0.000 2.322 87 L HA 0.603 4.944 4.340 0.002 0.000 0.269 87 L C -0.661 176.253 176.870 0.074 0.000 1.012 87 L CA -0.824 54.039 54.840 0.039 0.000 0.815 87 L CB 1.113 43.163 42.059 -0.015 0.000 1.295 87 L HN 0.607 nan 8.230 nan 0.000 0.438 88 F N 1.240 121.099 119.950 -0.152 0.000 2.562 88 F HA 0.576 5.104 4.527 0.001 0.000 0.319 88 F C -0.930 174.686 175.800 -0.306 0.000 1.154 88 F CA -0.825 57.046 58.000 -0.214 0.000 0.931 88 F CB 1.567 40.523 39.000 -0.073 0.000 1.198 88 F HN 0.034 nan 8.300 nan 0.000 0.444 89 V N 6.299 125.581 119.914 -1.052 0.000 2.384 89 V HA 0.343 4.464 4.120 0.002 0.000 0.287 89 V C -0.794 174.646 176.094 -1.089 0.000 1.020 89 V CA -0.592 61.133 62.300 -0.958 0.000 0.850 89 V CB 1.279 32.495 31.823 -1.011 0.000 0.987 89 V HN 0.758 nan 8.190 nan 0.000 0.436 90 H N 5.312 123.844 119.070 -0.896 0.000 2.800 90 H HA 0.353 4.909 4.556 0.001 0.000 0.322 90 H C -1.352 173.779 175.328 -0.329 0.000 0.979 90 H CA -0.748 54.889 56.048 -0.685 0.000 1.277 90 H CB 1.345 30.772 29.762 -0.558 0.000 1.484 90 H HN 0.565 nan 8.280 nan 0.000 0.512 91 F N 4.892 124.559 119.950 -0.471 0.000 2.504 91 F HA 0.349 4.877 4.527 0.001 0.000 0.369 91 F C 1.084 176.814 175.800 -0.117 0.000 1.082 91 F CA 1.692 59.539 58.000 -0.255 0.000 1.216 91 F CB 0.038 38.935 39.000 -0.171 0.000 1.108 91 F HN 0.930 nan 8.300 nan 0.000 0.554 92 G N 5.522 114.177 108.800 -0.242 0.000 2.749 92 G HA2 -0.204 3.757 3.960 0.002 0.000 0.242 92 G HA3 -0.204 3.757 3.960 0.002 0.000 0.242 92 G C -0.967 174.064 174.900 0.217 0.000 1.364 92 G CA -0.226 44.873 45.100 -0.001 0.000 0.888 92 G HN 1.401 nan 8.290 nan 0.000 0.566 93 I N -4.318 116.367 120.570 0.192 0.000 2.646 93 I HA 0.782 4.953 4.170 0.002 0.000 0.299 93 I C 0.044 176.284 176.117 0.206 0.000 1.036 93 I CA -0.384 61.061 61.300 0.243 0.000 1.074 93 I CB 2.210 40.311 38.000 0.168 0.000 1.258 93 I HN 0.567 nan 8.210 nan 0.000 0.430 94 D N 2.864 123.391 120.400 0.212 0.000 2.708 94 D HA -0.173 4.468 4.640 0.002 0.000 0.236 94 D C 1.066 177.413 176.300 0.077 0.000 1.146 94 D CA 1.520 55.599 54.000 0.133 0.000 0.662 94 D CB -1.016 39.837 40.800 0.088 0.000 1.059 94 D HN 1.008 nan 8.370 nan 0.000 0.428 95 T N -4.212 110.369 114.554 0.045 0.000 3.148 95 T HA 0.102 4.453 4.350 0.002 0.000 0.253 95 T C 1.931 176.390 174.700 -0.402 0.000 1.134 95 T CA 0.552 62.573 62.100 -0.132 0.000 1.051 95 T CB -0.012 68.813 68.868 -0.072 0.000 0.959 95 T HN 0.195 nan 8.240 nan 0.000 0.525 96 V N 1.449 121.125 119.914 -0.398 0.000 2.913 96 V HA -0.114 4.007 4.120 0.002 0.000 0.260 96 V C 2.607 178.668 176.094 -0.054 0.000 1.098 96 V CA 1.377 63.554 62.300 -0.205 0.000 1.121 96 V CB -1.195 30.632 31.823 0.008 0.000 0.714 96 V HN 0.723 nan 8.190 nan 0.000 0.487 97 E N 0.776 120.960 120.200 -0.027 0.000 2.268 97 E HA -0.170 4.181 4.350 0.002 0.000 0.195 97 E C 1.897 178.512 176.600 0.024 0.000 0.995 97 E CA 0.968 57.376 56.400 0.012 0.000 0.836 97 E CB -0.321 29.395 29.700 0.025 0.000 0.763 97 E HN 0.507 nan 8.360 nan 0.000 0.491 98 L N 0.963 122.202 121.223 0.027 0.000 2.376 98 L HA 0.034 4.375 4.340 0.002 0.000 0.219 98 L C 1.049 177.960 176.870 0.068 0.000 1.133 98 L CA 1.139 56.018 54.840 0.064 0.000 0.816 98 L CB -0.256 41.873 42.059 0.117 0.000 0.933 98 L HN 0.096 nan 8.230 nan 0.000 0.449 99 K N -1.046 119.386 120.400 0.053 0.000 3.349 99 K HA -0.276 4.045 4.320 0.002 0.000 0.310 99 K C 1.055 177.705 176.600 0.084 0.000 1.267 99 K CA 0.387 56.710 56.287 0.060 0.000 0.920 99 K CB -1.608 30.922 32.500 0.048 0.000 1.240 99 K HN 0.583 nan 8.250 nan 0.000 0.453 100 G N 0.515 109.389 108.800 0.124 0.000 2.905 100 G HA2 -0.241 3.720 3.960 0.002 0.000 0.196 100 G HA3 -0.241 3.720 3.960 0.002 0.000 0.196 100 G C -0.205 174.840 174.900 0.242 0.000 1.044 100 G CA -0.005 45.198 45.100 0.172 0.000 0.778 100 G HN 0.321 nan 8.290 nan 0.000 0.474 101 E N 1.196 121.490 120.200 0.157 0.000 2.905 101 E HA 0.321 4.672 4.350 0.002 0.000 0.240 101 E C 1.482 178.117 176.600 0.058 0.000 0.990 101 E CA 1.730 58.188 56.400 0.097 0.000 0.954 101 E CB -0.581 29.158 29.700 0.065 0.000 0.908 101 E HN 1.720 nan 8.360 nan 0.000 0.532 102 G N 3.625 112.384 108.800 -0.069 0.000 2.179 102 G HA2 -0.256 3.705 3.960 0.002 0.000 0.220 102 G HA3 -0.256 3.705 3.960 0.002 0.000 0.220 102 G C -0.250 174.320 174.900 -0.550 0.000 0.990 102 G CA -0.088 44.809 45.100 -0.339 0.000 0.646 102 G HN 0.445 nan 8.290 nan 0.000 0.517 103 F N 0.897 120.836 119.950 -0.019 0.000 2.499 103 F HA 0.684 5.212 4.527 0.001 0.000 0.333 103 F C -0.009 175.791 175.800 -0.001 0.000 1.138 103 F CA -1.031 56.964 58.000 -0.008 0.000 0.945 103 F CB 2.126 41.122 39.000 -0.007 0.000 1.181 103 F HN -0.181 nan 8.300 nan 0.000 0.435 104 K N 2.784 123.257 120.400 0.121 0.000 2.263 104 K HA 0.367 4.688 4.320 0.002 0.000 0.272 104 K C -0.205 176.440 176.600 0.075 0.000 1.033 104 K CA -0.632 55.696 56.287 0.069 0.000 0.884 104 K CB 1.275 33.781 32.500 0.009 0.000 1.107 104 K HN 0.483 nan 8.250 nan 0.000 0.460 105 R N 4.266 124.804 120.500 0.063 0.000 2.442 105 R HA 0.140 4.481 4.340 0.002 0.000 0.291 105 R C 0.095 176.395 176.300 0.000 0.000 1.069 105 R CA -0.093 56.027 56.100 0.033 0.000 1.022 105 R CB 0.369 30.686 30.300 0.028 0.000 0.976 105 R HN 0.563 nan 8.270 nan 0.000 0.443 106 I N 2.741 123.293 120.570 -0.029 0.000 3.904 106 I HA 0.163 4.334 4.170 0.002 0.000 0.235 106 I C 1.062 177.149 176.117 -0.050 0.000 1.062 106 I CA 0.638 61.915 61.300 -0.038 0.000 1.574 106 I CB -1.598 36.374 38.000 -0.047 0.000 1.503 106 I HN 0.737 nan 8.210 nan 0.000 0.463 107 A N 1.411 124.183 122.820 -0.081 0.000 2.455 107 A HA -0.007 4.314 4.320 0.002 0.000 0.244 107 A C 0.509 178.067 177.584 -0.043 0.000 1.099 107 A CA 0.075 52.071 52.037 -0.069 0.000 0.786 107 A CB -0.158 18.781 19.000 -0.103 0.000 1.051 107 A HN 0.469 nan 8.150 nan 0.000 0.508 108 E N -0.382 119.804 120.200 -0.024 0.000 2.231 108 E HA 0.192 4.543 4.350 0.002 0.000 0.277 108 E C 0.658 177.265 176.600 0.011 0.000 0.999 108 E CA -0.238 56.160 56.400 -0.003 0.000 0.827 108 E CB 1.099 30.799 29.700 0.000 0.000 1.101 108 E HN 0.685 nan 8.360 nan 0.000 0.393 109 E N 2.953 123.169 120.200 0.026 0.000 2.200 109 E HA -0.199 4.152 4.350 0.002 0.000 0.211 109 E C 0.780 177.413 176.600 0.055 0.000 1.048 109 E CA 2.241 58.670 56.400 0.048 0.000 0.851 109 E CB -0.271 29.458 29.700 0.047 0.000 0.747 109 E HN 0.547 nan 8.360 nan 0.000 0.462 110 G N 0.070 108.895 108.800 0.041 0.000 4.637 110 G HA2 0.108 4.069 3.960 0.002 0.000 0.294 110 G HA3 0.108 4.069 3.960 0.002 0.000 0.294 110 G C -0.764 174.157 174.900 0.034 0.000 1.215 110 G CA -0.387 44.739 45.100 0.043 0.000 0.943 110 G HN 0.180 nan 8.290 nan 0.000 0.572 111 Q N 1.041 120.858 119.800 0.029 0.000 2.243 111 Q HA 0.347 4.688 4.340 0.002 0.000 0.252 111 Q C -0.054 175.961 176.000 0.024 0.000 0.909 111 Q CA -0.752 55.063 55.803 0.020 0.000 0.922 111 Q CB 1.261 30.003 28.738 0.006 0.000 1.215 111 Q HN 0.317 nan 8.270 nan 0.000 0.427 112 R N 1.564 122.077 120.500 0.021 0.000 2.458 112 R HA 0.147 4.488 4.340 0.002 0.000 0.303 112 R C -0.291 176.020 176.300 0.017 0.000 1.013 112 R CA -0.080 56.033 56.100 0.022 0.000 1.026 112 R CB -0.037 30.274 30.300 0.018 0.000 0.948 112 R HN 0.399 nan 8.270 nan 0.000 0.417 113 V N -1.861 118.067 119.914 0.023 0.000 2.876 113 V HA 0.845 4.966 4.120 0.002 0.000 0.312 113 V C -0.138 175.972 176.094 0.025 0.000 1.085 113 V CA -1.289 61.021 62.300 0.018 0.000 0.945 113 V CB 1.528 33.359 31.823 0.013 0.000 1.017 113 V HN 0.764 nan 8.190 nan 0.000 0.428 114 K N 1.714 122.125 120.400 0.020 0.000 2.095 114 K HA 0.822 5.143 4.320 0.002 0.000 0.252 114 K C -0.069 176.548 176.600 0.027 0.000 0.977 114 K CA -0.360 55.941 56.287 0.023 0.000 0.900 114 K CB 1.454 nan 32.500 nan 0.000 1.060 114 K HN 1.238 nan 8.250 nan 0.000 0.449 115 V N 1.361 121.294 119.914 0.032 0.000 2.843 115 V HA 0.267 4.388 4.120 0.002 0.000 0.305 115 V C 1.969 178.081 176.094 0.030 0.000 1.120 115 V CA 2.086 64.408 62.300 0.037 0.000 1.254 115 V CB 0.298 32.141 31.823 0.033 0.000 0.901 115 V HN 1.690 nan 8.190 nan 0.000 0.503 116 G N 3.538 112.360 108.800 0.036 0.000 2.234 116 G HA2 -0.225 3.736 3.960 0.002 0.000 0.260 116 G HA3 -0.225 3.736 3.960 0.002 0.000 0.260 116 G C -0.021 174.888 174.900 0.016 0.000 0.987 116 G CA 0.167 45.283 45.100 0.028 0.000 0.625 116 G HN 0.741 nan 8.290 nan 0.000 0.532 117 D N 2.401 122.807 120.400 0.009 0.000 2.412 117 D HA 0.410 5.051 4.640 0.002 0.000 0.257 117 D C 1.078 177.359 176.300 -0.031 0.000 1.217 117 D CA 0.740 54.734 54.000 -0.009 0.000 0.897 117 D CB 0.570 41.362 40.800 -0.012 0.000 1.132 117 D HN 0.237 nan 8.370 nan 0.000 0.493 118 T N 1.547 116.079 114.554 -0.036 0.000 2.933 118 T HA 0.155 4.506 4.350 0.002 0.000 0.306 118 T C 1.624 176.259 174.700 -0.109 0.000 1.045 118 T CA -0.269 61.797 62.100 -0.057 0.000 1.143 118 T CB 0.707 69.548 68.868 -0.046 0.000 1.003 118 T HN 0.288 nan 8.240 nan 0.000 0.540 119 V N 0.500 120.305 119.914 -0.182 0.000 3.473 119 V HA 0.541 4.662 4.120 0.002 0.000 0.253 119 V C 0.264 176.218 176.094 -0.233 0.000 1.340 119 V CA 0.028 62.148 62.300 -0.300 0.000 1.103 119 V CB -0.074 31.338 31.823 -0.686 0.000 0.881 119 V HN 0.709 nan 8.190 nan 0.000 0.451 120 I N 0.238 120.730 120.570 -0.131 0.000 2.692 120 I HA 0.478 4.649 4.170 0.002 0.000 0.293 120 I C -1.016 175.156 176.117 0.092 0.000 1.200 120 I CA -0.187 61.121 61.300 0.013 0.000 1.036 120 I CB 3.073 41.121 38.000 0.080 0.000 1.258 120 I HN 0.108 nan 8.210 nan 0.000 0.421 121 E N 5.226 125.465 120.200 0.065 0.000 2.207 121 E HA 0.647 4.998 4.350 0.002 0.000 0.270 121 E C -1.547 175.047 176.600 -0.009 0.000 0.927 121 E CA -0.654 55.725 56.400 -0.036 0.000 0.799 121 E CB 2.510 32.151 29.700 -0.098 0.000 1.172 121 E HN 0.368 nan 8.360 nan 0.000 0.404 122 F N -0.955 118.884 119.950 -0.184 0.000 2.629 122 F HA 0.437 4.965 4.527 0.002 0.000 0.316 122 F C -0.476 175.112 175.800 -0.353 0.000 1.081 122 F CA -1.254 56.482 58.000 -0.440 0.000 0.954 122 F CB 1.129 39.695 39.000 -0.723 0.000 1.337 122 F HN 0.138 nan 8.300 nan 0.000 0.474 123 D N 2.421 122.687 120.400 -0.224 0.000 2.540 123 D HA 0.133 4.774 4.640 0.002 0.000 0.251 123 D C 0.927 177.193 176.300 -0.057 0.000 1.159 123 D CA -0.103 53.802 54.000 -0.159 0.000 0.974 123 D CB 0.879 41.570 40.800 -0.180 0.000 0.996 123 D HN 0.718 nan 8.370 nan 0.000 0.512 124 L N 4.077 125.364 121.223 0.107 0.000 2.189 124 L HA -0.064 4.277 4.340 0.002 0.000 0.214 124 L C -1.075 175.849 176.870 0.090 0.000 1.097 124 L CA 1.923 56.878 54.840 0.193 0.000 0.764 124 L CB -0.680 41.571 42.059 0.320 0.000 0.900 124 L HN 0.258 nan 8.230 nan 0.000 0.436 125 P HA -0.154 nan 4.420 nan 0.000 0.216 125 P C 1.819 179.127 177.300 0.014 0.000 1.153 125 P CA 1.009 64.123 63.100 0.024 0.000 0.848 125 P CB 0.000 31.704 31.700 0.006 0.000 0.787 126 L N -0.647 120.569 121.223 -0.012 0.000 1.976 126 L HA -0.127 4.214 4.340 0.002 0.000 0.209 126 L C 2.140 179.006 176.870 -0.007 0.000 1.071 126 L CA 1.826 56.654 54.840 -0.021 0.000 0.746 126 L CB -1.358 40.668 42.059 -0.055 0.000 0.890 126 L HN -0.149 nan 8.230 nan 0.000 0.432 127 L N -0.757 120.448 121.223 -0.030 0.000 2.261 127 L HA -0.207 4.134 4.340 0.002 0.000 0.216 127 L C 2.325 179.252 176.870 0.094 0.000 1.114 127 L CA 1.087 55.932 54.840 0.008 0.000 0.777 127 L CB -0.470 41.533 42.059 -0.092 0.000 0.910 127 L HN 0.375 nan 8.230 nan 0.000 0.440 128 E N -0.270 119.981 120.200 0.084 0.000 2.230 128 E HA -0.167 4.184 4.350 0.002 0.000 0.192 128 E C 2.052 178.687 176.600 0.059 0.000 0.987 128 E CA 0.383 56.833 56.400 0.084 0.000 0.841 128 E CB 0.248 29.991 29.700 0.072 0.000 0.783 128 E HN 0.360 nan 8.360 nan 0.000 0.481 129 E N 0.263 120.490 120.200 0.045 0.000 2.076 129 E HA -0.169 4.182 4.350 0.002 0.000 0.190 129 E C 1.838 178.461 176.600 0.038 0.000 0.979 129 E CA 0.912 57.333 56.400 0.035 0.000 0.807 129 E CB 0.188 29.903 29.700 0.024 0.000 0.761 129 E HN -0.008 nan 8.360 nan 0.000 0.454 130 K N 0.146 120.572 120.400 0.043 0.000 2.108 130 K HA 0.184 4.505 4.320 0.002 0.000 0.204 130 K C 0.441 177.080 176.600 0.066 0.000 1.036 130 K CA 0.574 56.890 56.287 0.048 0.000 0.965 130 K CB 0.056 32.581 32.500 0.041 0.000 0.804 130 K HN 0.076 nan 8.250 nan 0.000 0.454 131 A N 1.157 124.033 122.820 0.093 0.000 2.531 131 A HA 0.242 4.563 4.320 0.002 0.000 0.236 131 A C 1.053 178.692 177.584 0.092 0.000 1.062 131 A CA 0.790 52.897 52.037 0.116 0.000 0.760 131 A CB 0.570 19.684 19.000 0.190 0.000 0.995 131 A HN 0.510 nan 8.150 nan 0.000 0.501 132 K N 0.896 121.346 120.400 0.083 0.000 2.147 132 K HA 0.151 4.472 4.320 0.002 0.000 0.205 132 K C 1.030 177.664 176.600 0.055 0.000 1.049 132 K CA 1.924 58.249 56.287 0.063 0.000 0.936 132 K CB -0.356 32.181 32.500 0.061 0.000 0.722 132 K HN 1.259 nan 8.250 nan 0.000 0.446 133 S N -2.818 112.921 115.700 0.065 0.000 2.537 133 S HA 0.409 4.880 4.470 0.002 0.000 0.270 133 S C 0.302 174.918 174.600 0.026 0.000 1.142 133 S CA 0.180 58.399 58.200 0.032 0.000 0.870 133 S CB 1.950 65.157 63.200 0.011 0.000 1.112 133 S HN 0.295 nan 8.310 nan 0.000 0.466 134 T N 3.305 117.835 114.554 -0.040 0.000 3.022 134 T HA 0.354 4.705 4.350 0.002 0.000 0.250 134 T C 0.472 174.898 174.700 -0.456 0.000 1.060 134 T CA -0.055 61.941 62.100 -0.174 0.000 1.013 134 T CB -0.389 68.459 68.868 -0.034 0.000 0.982 134 T HN 0.569 nan 8.240 nan 0.000 0.508 135 L N 2.838 123.893 121.223 -0.280 0.000 2.601 135 L HA 0.096 4.437 4.340 0.002 0.000 0.277 135 L C 0.088 176.719 176.870 -0.399 0.000 1.219 135 L CA 0.428 55.089 54.840 -0.297 0.000 0.915 135 L CB 0.281 42.228 42.059 -0.186 0.000 1.160 135 L HN 0.116 nan 8.230 nan 0.000 0.494 136 T N 5.129 119.420 114.554 -0.439 0.000 3.029 136 T HA 0.270 4.621 4.350 0.002 0.000 0.346 136 T C -2.298 172.175 174.700 -0.378 0.000 1.211 136 T CA -1.276 60.555 62.100 -0.449 0.000 1.009 136 T CB 0.887 69.458 68.868 -0.495 0.000 1.084 136 T HN 0.292 nan 8.240 nan 0.000 0.536 137 P HA 0.088 nan 4.420 nan 0.000 0.262 137 P C -0.540 176.550 177.300 -0.350 0.000 1.199 137 P CA -0.137 62.666 63.100 -0.496 0.000 0.763 137 P CB 0.449 31.542 31.700 -1.013 0.000 0.790 138 V N 6.451 126.228 119.914 -0.227 0.000 2.350 138 V HA 0.574 4.695 4.120 0.002 0.000 0.285 138 V C -0.510 175.535 176.094 -0.081 0.000 1.014 138 V CA -0.719 61.476 62.300 -0.175 0.000 0.831 138 V CB 1.215 32.949 31.823 -0.147 0.000 1.000 138 V HN 0.325 nan 8.190 nan 0.000 0.433 139 V N 4.855 124.760 119.914 -0.014 0.000 2.823 139 V HA 0.705 4.826 4.120 0.002 0.000 0.312 139 V C -0.467 175.670 176.094 0.070 0.000 1.072 139 V CA -0.973 61.362 62.300 0.058 0.000 0.937 139 V CB 1.861 33.774 31.823 0.149 0.000 1.013 139 V HN 0.703 nan 8.190 nan 0.000 0.430 140 I N 4.344 124.945 120.570 0.051 0.000 2.379 140 I HA 0.324 4.495 4.170 0.002 0.000 0.290 140 I C 1.516 177.664 176.117 0.051 0.000 1.063 140 I CA 0.811 62.137 61.300 0.044 0.000 1.351 140 I CB 1.527 39.544 38.000 0.028 0.000 1.410 140 I HN 0.915 nan 8.210 nan 0.000 0.505 141 S N 3.402 119.133 115.700 0.051 0.000 2.524 141 S HA -0.015 4.456 4.470 0.002 0.000 0.216 141 S C 1.209 175.815 174.600 0.010 0.000 0.987 141 S CA 0.082 58.297 58.200 0.025 0.000 0.909 141 S CB -0.431 62.773 63.200 0.005 0.000 0.781 141 S HN 0.761 nan 8.310 nan 0.000 0.521 142 N N 0.625 119.336 118.700 0.017 0.000 2.362 142 N HA 0.196 4.937 4.740 0.002 0.000 0.211 142 N C 1.075 176.592 175.510 0.011 0.000 1.170 142 N CA -0.165 52.893 53.050 0.013 0.000 0.828 142 N CB -0.156 38.343 38.487 0.019 0.000 1.034 142 N HN 0.421 nan 8.380 nan 0.000 0.475 143 M N -0.070 119.536 119.600 0.010 0.000 2.632 143 M HA -0.102 4.379 4.480 0.002 0.000 0.256 143 M C 0.591 176.895 176.300 0.006 0.000 1.080 143 M CA 0.800 56.106 55.300 0.010 0.000 1.084 143 M CB 0.048 32.655 32.600 0.012 0.000 1.439 143 M HN 0.149 nan 8.290 nan 0.000 0.509 144 D N 0.838 121.240 120.400 0.003 0.000 2.084 144 D HA -0.149 4.492 4.640 0.002 0.000 0.196 144 D C 1.494 177.797 176.300 0.004 0.000 0.985 144 D CA 1.363 55.364 54.000 0.002 0.000 0.826 144 D CB -0.218 40.581 40.800 -0.000 0.000 0.978 144 D HN 0.445 nan 8.370 nan 0.000 0.456 145 E N -0.037 120.166 120.200 0.005 0.000 2.472 145 E HA -0.050 4.301 4.350 0.002 0.000 0.200 145 E C 0.417 177.021 176.600 0.007 0.000 1.046 145 E CA 0.114 56.518 56.400 0.006 0.000 0.871 145 E CB -0.074 29.631 29.700 0.008 0.000 0.806 145 E HN 0.434 nan 8.360 nan 0.000 0.533 146 I N -2.223 118.352 120.570 0.008 0.000 2.404 146 I HA 0.264 4.435 4.170 0.002 0.000 0.293 146 I C 0.766 176.887 176.117 0.007 0.000 0.992 146 I CA -0.819 60.486 61.300 0.008 0.000 1.149 146 I CB 1.981 39.987 38.000 0.010 0.000 1.315 146 I HN -0.357 nan 8.210 nan 0.000 0.446 147 K N 3.265 123.669 120.400 0.006 0.000 2.062 147 K HA 0.081 4.402 4.320 0.002 0.000 0.205 147 K C 0.305 176.908 176.600 0.005 0.000 1.051 147 K CA 1.406 57.696 56.287 0.005 0.000 0.941 147 K CB 0.195 32.698 32.500 0.005 0.000 0.719 147 K HN 0.784 nan 8.250 nan 0.000 0.440 148 E N -0.358 119.845 120.200 0.005 0.000 2.292 148 E HA 0.401 4.752 4.350 0.002 0.000 0.272 148 E C -2.106 174.497 176.600 0.006 0.000 0.881 148 E CA -0.564 55.839 56.400 0.005 0.000 0.754 148 E CB 1.503 31.206 29.700 0.004 0.000 1.201 148 E HN 0.159 nan 8.360 nan 0.000 0.425 149 L N 5.654 126.880 121.223 0.005 0.000 2.406 149 L HA 0.594 4.935 4.340 0.002 0.000 0.270 149 L C -1.432 175.440 176.870 0.004 0.000 0.982 149 L CA -0.449 54.394 54.840 0.005 0.000 0.843 149 L CB 0.776 42.839 42.059 0.007 0.000 1.225 149 L HN 0.622 nan 8.230 nan 0.000 0.412 150 I N 4.759 125.331 120.570 0.003 0.000 2.331 150 I HA 0.342 4.513 4.170 0.002 0.000 0.292 150 I C -0.259 175.858 176.117 0.000 0.000 0.998 150 I CA -0.440 60.861 61.300 0.002 0.000 1.267 150 I CB 1.200 39.201 38.000 0.002 0.000 1.386 150 I HN 0.478 nan 8.210 nan 0.000 0.476 151 K N 7.052 127.451 120.400 -0.001 0.000 2.358 151 K HA 0.580 4.901 4.320 0.002 0.000 0.260 151 K C -0.761 175.836 176.600 -0.005 0.000 0.956 151 K CA -0.586 55.699 56.287 -0.004 0.000 0.834 151 K CB 1.910 34.407 32.500 -0.005 0.000 1.102 151 K HN 0.465 nan 8.250 nan 0.000 0.431 152 L N 0.614 121.833 121.223 -0.006 0.000 2.488 152 L HA 0.437 4.778 4.340 0.002 0.000 0.249 152 L C 0.539 177.404 176.870 -0.009 0.000 1.151 152 L CA -0.393 54.444 54.840 -0.006 0.000 0.806 152 L CB 1.310 43.366 42.059 -0.005 0.000 1.261 152 L HN 0.568 nan 8.230 nan 0.000 0.484 153 S N -1.817 113.878 115.700 -0.008 0.000 2.685 153 S HA 0.809 5.280 4.470 0.002 0.000 0.282 153 S C -0.284 174.311 174.600 -0.008 0.000 1.159 153 S CA 0.231 58.426 58.200 -0.009 0.000 0.833 153 S CB 1.473 64.668 63.200 -0.008 0.000 1.151 153 S HN 1.157 nan 8.310 nan 0.000 0.485 154 G N 1.423 110.217 108.800 -0.009 0.000 2.553 154 G HA2 -0.168 3.793 3.960 0.002 0.000 0.242 154 G HA3 -0.168 3.793 3.960 0.002 0.000 0.242 154 G C -0.238 174.657 174.900 -0.007 0.000 1.277 154 G CA -0.127 44.969 45.100 -0.007 0.000 0.910 154 G HN 1.238 nan 8.290 nan 0.000 0.576 155 S N -0.317 115.380 115.700 -0.004 0.000 2.576 155 S HA 0.539 5.010 4.470 0.002 0.000 0.276 155 S C 0.594 175.194 174.600 0.000 0.000 1.339 155 S CA 0.232 58.431 58.200 -0.001 0.000 1.039 155 S CB 1.120 64.321 63.200 0.001 0.000 0.902 155 S HN 1.868 nan 8.310 nan 0.000 0.516 156 V N 0.511 120.427 119.914 0.004 0.000 3.078 156 V HA 0.853 4.974 4.120 0.002 0.000 0.311 156 V C -0.496 175.608 176.094 0.016 0.000 1.138 156 V CA -0.763 61.541 62.300 0.008 0.000 1.007 156 V CB 1.978 33.806 31.823 0.007 0.000 1.045 156 V HN 0.700 nan 8.190 nan 0.000 0.432 157 T N 1.866 116.430 114.554 0.017 0.000 2.861 157 T HA 0.486 4.837 4.350 0.002 0.000 0.287 157 T C -0.352 174.366 174.700 0.030 0.000 1.003 157 T CA -0.354 61.759 62.100 0.022 0.000 0.977 157 T CB 1.701 70.576 68.868 0.012 0.000 0.996 157 T HN 1.229 nan 8.240 nan 0.000 0.448 158 V N 3.720 123.659 119.914 0.041 0.000 2.584 158 V HA 0.352 4.473 4.120 0.002 0.000 0.303 158 V C 1.350 177.468 176.094 0.040 0.000 1.035 158 V CA 2.063 64.394 62.300 0.052 0.000 1.172 158 V CB -0.238 31.623 31.823 0.064 0.000 0.896 158 V HN 1.295 nan 8.190 nan 0.000 0.486 159 G N 4.418 113.244 108.800 0.044 0.000 2.184 159 G HA2 -0.224 3.737 3.960 0.002 0.000 0.264 159 G HA3 -0.224 3.737 3.960 0.002 0.000 0.264 159 G C 0.504 175.419 174.900 0.025 0.000 0.975 159 G CA 0.618 45.739 45.100 0.035 0.000 0.642 159 G HN 0.788 nan 8.290 nan 0.000 0.536 160 E N -0.486 119.727 120.200 0.022 0.000 2.756 160 E HA 0.112 4.463 4.350 0.002 0.000 0.192 160 E C 0.959 177.566 176.600 0.013 0.000 1.022 160 E CA 1.027 57.435 56.400 0.015 0.000 1.224 160 E CB -0.424 29.282 29.700 0.010 0.000 1.252 160 E HN 0.351 nan 8.360 nan 0.000 0.494 161 T N 4.852 119.414 114.554 0.013 0.000 2.851 161 T HA 0.294 4.645 4.350 0.002 0.000 0.298 161 T C -2.490 172.216 174.700 0.010 0.000 0.977 161 T CA -1.100 61.005 62.100 0.009 0.000 1.126 161 T CB 1.109 69.982 68.868 0.008 0.000 0.916 161 T HN -0.139 nan 8.240 nan 0.000 0.529 162 P HA 0.158 nan 4.420 nan 0.000 0.276 162 P C 0.752 178.054 177.300 0.002 0.000 1.235 162 P CA -0.421 62.683 63.100 0.006 0.000 0.772 162 P CB 0.715 32.418 31.700 0.006 0.000 0.871 163 V N 1.618 121.533 119.914 0.001 0.000 3.048 163 V HA 0.349 4.470 4.120 0.002 0.000 0.241 163 V C 0.664 176.755 176.094 -0.006 0.000 1.129 163 V CA 0.683 62.979 62.300 -0.006 0.000 1.128 163 V CB -0.429 31.386 31.823 -0.013 0.000 0.849 163 V HN 0.252 nan 8.190 nan 0.000 0.475 164 I N -0.001 120.567 120.570 -0.002 0.000 2.865 164 I HA 0.609 4.780 4.170 0.002 0.000 0.302 164 I C -0.575 175.544 176.117 0.003 0.000 1.140 164 I CA -0.805 60.494 61.300 -0.001 0.000 1.021 164 I CB 2.811 40.810 38.000 -0.002 0.000 1.233 164 I HN -0.034 nan 8.210 nan 0.000 0.427 165 R N 4.038 124.540 120.500 0.004 0.000 2.467 165 R HA 0.525 4.866 4.340 0.002 0.000 0.299 165 R C -1.214 175.090 176.300 0.006 0.000 1.120 165 R CA -0.527 55.576 56.100 0.005 0.000 0.940 165 R CB 1.329 31.631 30.300 0.004 0.000 1.161 165 R HN 0.561 nan 8.270 nan 0.000 0.506 166 I N -0.355 120.220 120.570 0.008 0.000 2.437 166 I HA 0.549 4.720 4.170 0.002 0.000 0.298 166 I C -0.658 175.464 176.117 0.008 0.000 0.984 166 I CA -0.334 60.971 61.300 0.008 0.000 1.214 166 I CB 1.418 39.424 38.000 0.010 0.000 1.365 166 I HN 0.148 nan 8.210 nan 0.000 0.469 167 K N 5.231 125.636 120.400 0.007 0.000 2.207 167 K HA 0.576 4.897 4.320 0.002 0.000 0.255 167 K C -1.104 175.500 176.600 0.007 0.000 0.941 167 K CA -0.601 55.690 56.287 0.007 0.000 0.825 167 K CB 1.744 34.247 32.500 0.006 0.000 1.119 167 K HN 0.854 nan 8.250 nan 0.000 0.430 168 K N 0.000 120.405 120.400 0.008 0.000 2.780 168 K HA 0.000 4.321 4.320 0.002 0.000 0.191 168 K CA 0.000 56.291 56.287 0.008 0.000 0.838 168 K CB 0.000 32.505 32.500 0.009 0.000 1.064 168 K HN 0.000 nan 8.250 nan 0.000 0.543