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_B 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 0.000 174.658 174.600 0.097 0.000 1.055 1 S CA 0.000 58.254 58.200 0.090 0.000 1.107 1 S CB 0.000 63.273 63.200 0.121 0.000 0.593 2 S N 0.578 116.338 115.700 0.100 0.000 2.638 2 S HA 0.720 5.192 4.470 0.003 0.000 0.274 2 S C -1.436 173.248 174.600 0.141 0.000 1.157 2 S CA -0.823 57.452 58.200 0.125 0.000 0.826 2 S CB 1.139 64.398 63.200 0.098 0.000 1.139 2 S HN 0.658 nan 8.310 nan 0.000 0.474 3 F N 2.122 122.117 119.950 0.075 0.000 2.471 3 F HA 0.673 5.202 4.527 0.003 0.000 0.353 3 F C 0.359 176.211 175.800 0.087 0.000 1.113 3 F CA 0.665 58.717 58.000 0.087 0.000 1.262 3 F CB 0.605 39.658 39.000 0.088 0.000 1.146 3 F HN 0.499 nan 8.300 nan 0.000 0.578 4 S N 5.573 120.602 115.700 -1.117 0.000 2.636 4 S HA 0.674 5.146 4.470 0.003 0.000 0.266 4 S C -1.884 172.295 174.600 -0.703 0.000 1.147 4 S CA -0.441 57.270 58.200 -0.815 0.000 0.815 4 S CB 0.855 63.827 63.200 -0.380 0.000 1.119 4 S HN 0.989 nan 8.310 nan 0.000 0.470 5 W N 1.581 122.586 121.300 -0.492 0.000 2.989 5 W HA 0.755 5.417 4.660 0.003 0.000 0.344 5 W C -2.149 174.263 176.519 -0.179 0.000 1.233 5 W CA -0.498 56.663 57.345 -0.308 0.000 1.187 5 W CB 0.385 29.712 29.460 -0.221 0.000 1.443 5 W HN 0.764 nan 8.180 nan 0.000 0.573 6 D N 0.291 120.676 120.400 -0.024 0.000 2.694 6 D HA 0.203 4.845 4.640 0.003 0.000 0.260 6 D C -1.365 175.021 176.300 0.143 0.000 1.250 6 D CA -0.443 53.411 54.000 -0.242 0.000 0.763 6 D CB 1.716 42.326 40.800 -0.317 0.000 1.311 6 D HN 0.319 nan 8.370 nan 0.000 0.420 7 N N 0.400 119.165 118.700 0.108 0.000 2.518 7 N HA 0.159 4.901 4.740 0.003 0.000 0.283 7 N C 1.048 176.568 175.510 0.017 0.000 1.119 7 N CA -0.199 52.923 53.050 0.119 0.000 0.983 7 N CB 1.256 39.816 38.487 0.121 0.000 1.139 7 N HN 0.440 nan 8.380 nan 0.000 0.465 8 c N -0.159 118.444 118.600 0.005 0.000 2.435 8 c HA 0.004 4.576 4.570 0.003 0.000 0.279 8 c C 0.540 174.614 174.090 -0.026 0.000 1.321 8 c CA 0.302 56.615 56.329 -0.025 0.000 1.752 8 c CB -0.358 42.134 42.510 -0.030 0.000 1.959 8 c HN 0.614 nan 8.230 nan 0.000 0.500 9 D N -0.140 120.253 120.400 -0.013 0.000 2.968 9 D HA 0.086 4.728 4.640 0.003 0.000 0.301 9 D C 0.684 176.983 176.300 -0.002 0.000 1.226 9 D CA 0.004 53.996 54.000 -0.013 0.000 0.746 9 D CB 0.087 40.880 40.800 -0.013 0.000 1.278 9 D HN 0.491 nan 8.370 nan 0.000 0.544 10 E N 1.400 121.600 120.200 0.001 0.000 2.336 10 E HA -0.260 4.092 4.350 0.003 0.000 0.247 10 E C 1.461 178.071 176.600 0.017 0.000 0.953 10 E CA 2.146 58.555 56.400 0.015 0.000 0.997 10 E CB -0.191 29.511 29.700 0.002 0.000 0.972 10 E HN 0.371 nan 8.360 nan 0.000 0.542 11 G N 0.009 108.814 108.800 0.009 0.000 3.262 11 G HA2 -0.119 3.843 3.960 0.003 0.000 0.222 11 G HA3 -0.119 3.843 3.960 0.003 0.000 0.222 11 G C 0.960 175.864 174.900 0.007 0.000 1.269 11 G CA 0.373 45.479 45.100 0.010 0.000 1.032 11 G HN 0.272 nan 8.290 nan 0.000 0.502 12 K N -0.375 120.028 120.400 0.006 0.000 2.402 12 K HA 0.125 4.447 4.320 0.003 0.000 0.203 12 K C -0.668 175.935 176.600 0.005 0.000 1.077 12 K CA -0.128 56.161 56.287 0.003 0.000 1.051 12 K CB 0.625 33.123 32.500 -0.003 0.000 0.907 12 K HN 0.107 nan 8.250 nan 0.000 0.554 13 D N 0.567 120.972 120.400 0.009 0.000 2.575 13 D HA 0.159 4.801 4.640 0.003 0.000 0.236 13 D C -1.921 174.389 176.300 0.016 0.000 1.075 13 D CA -1.643 52.362 54.000 0.010 0.000 0.860 13 D CB 2.073 42.877 40.800 0.006 0.000 1.475 13 D HN -0.083 nan 8.370 nan 0.000 0.474 14 P HA 0.020 nan 4.420 nan 0.000 0.222 14 P C -0.061 177.257 177.300 0.029 0.000 1.153 14 P CA 0.434 63.549 63.100 0.025 0.000 0.798 14 P CB 0.581 32.297 31.700 0.027 0.000 0.796 15 A N 0.931 123.763 122.820 0.019 0.000 2.271 15 A HA 0.585 4.907 4.320 0.003 0.000 0.317 15 A C -0.149 177.439 177.584 0.007 0.000 1.245 15 A CA -0.514 51.530 52.037 0.013 0.000 0.857 15 A CB 1.068 20.062 19.000 -0.010 0.000 1.175 15 A HN 0.042 nan 8.150 nan 0.000 0.512 16 V N 0.621 120.545 119.914 0.017 0.000 3.049 16 V HA 0.685 4.807 4.120 0.003 0.000 0.309 16 V C -0.797 175.301 176.094 0.007 0.000 1.148 16 V CA -1.101 61.217 62.300 0.029 0.000 0.990 16 V CB 1.685 33.546 31.823 0.063 0.000 1.039 16 V HN 0.622 nan 8.190 nan 0.000 0.430 17 I N 3.192 123.760 120.570 -0.003 0.000 2.396 17 I HA 0.579 4.751 4.170 0.003 0.000 0.292 17 I C 1.076 177.179 176.117 -0.024 0.000 0.999 17 I CA -0.214 60.997 61.300 -0.149 0.000 1.310 17 I CB 1.749 39.481 38.000 -0.447 0.000 1.404 17 I HN 0.796 nan 8.210 nan 0.000 0.496 18 R N 2.831 123.302 120.500 -0.048 0.000 2.195 18 R HA 0.159 4.501 4.340 0.003 0.000 0.197 18 R C 0.198 176.603 176.300 0.175 0.000 0.990 18 R CA 0.416 56.586 56.100 0.116 0.000 1.048 18 R CB 0.292 30.633 30.300 0.067 0.000 0.997 18 R HN 0.784 nan 8.270 nan 0.000 0.502 19 S N -0.331 115.312 115.700 -0.096 0.000 2.547 19 S HA 0.622 5.094 4.470 0.003 0.000 0.270 19 S C -1.363 173.006 174.600 -0.386 0.000 1.150 19 S CA -0.959 57.225 58.200 -0.026 0.000 0.850 19 S CB 2.045 65.294 63.200 0.081 0.000 1.118 19 S HN 0.023 nan 8.310 nan 0.000 0.461 20 L N 1.366 122.387 121.223 -0.337 0.000 2.565 20 L HA 0.804 5.146 4.340 0.003 0.000 0.261 20 L C -0.965 175.935 176.870 0.050 0.000 0.932 20 L CA 0.296 54.922 54.840 -0.357 0.000 0.878 20 L CB 2.040 43.599 42.059 -0.833 0.000 1.333 20 L HN 1.236 nan 8.230 nan 0.000 0.409 21 T N 2.322 116.847 114.554 -0.050 0.000 2.900 21 T HA 0.817 5.169 4.350 0.003 0.000 0.295 21 T C -1.428 173.010 174.700 -0.436 0.000 1.044 21 T CA -0.668 61.358 62.100 -0.125 0.000 0.995 21 T CB 1.745 70.586 68.868 -0.044 0.000 1.072 21 T HN 0.728 nan 8.240 nan 0.000 0.473 22 L N 1.594 122.306 121.223 -0.851 0.000 2.528 22 L HA 0.613 4.955 4.340 0.003 0.000 0.267 22 L C -1.154 175.420 176.870 -0.493 0.000 0.961 22 L CA -0.223 54.178 54.840 -0.732 0.000 0.866 22 L CB 1.698 43.109 42.059 -1.079 0.000 1.248 22 L HN 0.954 nan 8.230 nan 0.000 0.404 23 E N 5.792 125.851 120.200 -0.234 0.000 2.369 23 E HA 0.616 4.968 4.350 0.003 0.000 0.270 23 E C -2.693 173.868 176.600 -0.064 0.000 0.909 23 E CA -1.966 54.361 56.400 -0.121 0.000 0.775 23 E CB 2.040 31.696 29.700 -0.074 0.000 1.270 23 E HN 0.347 nan 8.360 nan 0.000 0.445 24 P HA 0.112 nan 4.420 nan 0.000 0.279 24 P C -0.869 176.428 177.300 -0.004 0.000 1.282 24 P CA -0.112 62.980 63.100 -0.013 0.000 0.788 24 P CB 0.633 32.337 31.700 0.007 0.000 1.139 25 D N 0.059 120.476 120.400 0.029 0.000 2.476 25 D HA 0.322 4.964 4.640 0.003 0.000 0.251 25 D C -2.072 174.274 176.300 0.076 0.000 1.291 25 D CA -1.933 52.111 54.000 0.072 0.000 0.939 25 D CB 0.342 41.208 40.800 0.109 0.000 1.221 25 D HN 0.190 nan 8.370 nan 0.000 0.567 26 P HA 0.314 nan 4.420 nan 0.000 0.272 26 P C 0.045 177.384 177.300 0.064 0.000 1.240 26 P CA -0.398 62.756 63.100 0.091 0.000 0.791 26 P CB 1.113 32.870 31.700 0.095 0.000 0.978 27 I N 1.272 121.882 120.570 0.066 0.000 2.474 27 I HA 0.125 4.297 4.170 0.003 0.000 0.287 27 I C 0.617 176.757 176.117 0.037 0.000 1.048 27 I CA -0.566 60.756 61.300 0.036 0.000 1.383 27 I CB 0.387 38.401 38.000 0.023 0.000 1.412 27 I HN 0.095 nan 8.210 nan 0.000 0.531 28 I N 7.163 127.749 120.570 0.026 0.000 2.331 28 I HA 0.305 4.477 4.170 0.003 0.000 0.292 28 I C -0.076 176.051 176.117 0.016 0.000 0.998 28 I CA -0.387 60.928 61.300 0.026 0.000 1.267 28 I CB 1.272 39.286 38.000 0.024 0.000 1.386 28 I HN 0.221 nan 8.210 nan 0.000 0.476 29 V N 9.144 129.066 119.914 0.014 0.000 2.588 29 V HA 0.606 4.728 4.120 0.003 0.000 0.304 29 V C -2.390 173.707 176.094 0.006 0.000 1.042 29 V CA -1.853 60.449 62.300 0.003 0.000 0.877 29 V CB 2.463 34.279 31.823 -0.011 0.000 0.996 29 V HN 0.554 nan 8.190 nan 0.000 0.425 30 P HA 0.730 nan 4.420 nan 0.000 0.274 30 P C 0.040 177.344 177.300 0.007 0.000 1.256 30 P CA 0.460 63.562 63.100 0.003 0.000 0.795 30 P CB 0.870 32.572 31.700 0.003 0.000 1.038 31 G N -0.244 108.561 108.800 0.008 0.000 2.356 31 G HA2 0.094 4.055 3.960 0.003 0.000 0.288 31 G HA3 0.094 4.055 3.960 0.003 0.000 0.288 31 G C -1.779 173.131 174.900 0.016 0.000 1.302 31 G CA -0.719 44.388 45.100 0.011 0.000 0.887 31 G HN 0.476 nan 8.290 nan 0.000 0.521 32 N N -0.800 117.911 118.700 0.018 0.000 2.432 32 N HA 0.755 5.497 4.740 0.003 0.000 0.292 32 N C -0.286 175.243 175.510 0.031 0.000 1.193 32 N CA -0.050 53.017 53.050 0.029 0.000 0.878 32 N CB 2.191 40.689 38.487 0.019 0.000 1.252 32 N HN 1.253 nan 8.380 nan 0.000 0.520 33 V N -2.408 117.541 119.914 0.059 0.000 2.962 33 V HA 0.689 4.811 4.120 0.003 0.000 0.313 33 V C -0.270 175.873 176.094 0.082 0.000 1.099 33 V CA -0.644 61.682 62.300 0.043 0.000 0.971 33 V CB 1.664 33.498 31.823 0.018 0.000 1.028 33 V HN 0.545 nan 8.190 nan 0.000 0.430 34 T N 4.939 119.512 114.554 0.031 0.000 2.779 34 T HA 0.712 5.064 4.350 0.003 0.000 0.280 34 T C -0.674 174.033 174.700 0.012 0.000 0.987 34 T CA -0.193 61.932 62.100 0.042 0.000 0.966 34 T CB 1.054 69.922 68.868 -0.001 0.000 0.933 34 T HN 0.883 nan 8.240 nan 0.000 0.442 35 L N 3.279 124.556 121.223 0.089 0.000 2.431 35 L HA 0.789 5.131 4.340 0.003 0.000 0.266 35 L C -0.612 176.265 176.870 0.013 0.000 0.978 35 L CA -0.450 54.388 54.840 -0.003 0.000 0.822 35 L CB 1.821 43.843 42.059 -0.063 0.000 1.310 35 L HN 0.761 nan 8.230 nan 0.000 0.409 36 S N 3.857 119.517 115.700 -0.066 0.000 2.542 36 S HA 0.889 5.361 4.470 0.003 0.000 0.293 36 S C -1.086 173.446 174.600 -0.114 0.000 1.089 36 S CA -0.582 57.574 58.200 -0.075 0.000 0.961 36 S CB 2.167 65.325 63.200 -0.071 0.000 1.062 36 S HN 0.727 nan 8.310 nan 0.000 0.483 40 S N -1.482 114.273 115.700 0.092 0.000 2.565 40 S HA 0.859 5.331 4.470 0.003 0.000 0.269 40 S C -1.040 173.623 174.600 0.104 0.000 1.153 40 S CA -0.194 58.081 58.200 0.125 0.000 0.835 40 S CB 2.101 65.340 63.200 0.066 0.000 1.122 40 S HN 1.654 nan 8.310 nan 0.000 0.462 41 T N 0.138 114.770 114.554 0.130 0.000 2.952 41 T HA 0.569 4.921 4.350 0.003 0.000 0.305 41 T C 0.780 175.533 174.700 0.088 0.000 1.064 41 T CA 0.065 62.224 62.100 0.098 0.000 1.008 41 T CB 1.512 70.445 68.868 0.108 0.000 1.078 41 T HN 1.208 nan 8.240 nan 0.000 0.459 42 S N 2.486 118.224 115.700 0.063 0.000 2.528 42 S HA 0.253 4.725 4.470 0.003 0.000 0.219 42 S C 0.729 175.363 174.600 0.056 0.000 0.985 42 S CA 0.413 58.644 58.200 0.052 0.000 0.914 42 S CB -0.493 62.730 63.200 0.038 0.000 0.776 42 S HN 1.013 nan 8.310 nan 0.000 0.526 43 V N -2.326 117.627 119.914 0.066 0.000 2.823 43 V HA 0.724 4.846 4.120 0.003 0.000 0.312 43 V C -3.390 172.760 176.094 0.094 0.000 1.072 43 V CA -3.164 59.177 62.300 0.068 0.000 0.937 43 V CB 1.397 33.252 31.823 0.054 0.000 1.013 43 V HN -0.135 nan 8.190 nan 0.000 0.430 44 P HA 0.341 nan 4.420 nan 0.000 0.269 44 P C -0.846 176.533 177.300 0.131 0.000 1.209 44 P CA 0.072 63.246 63.100 0.124 0.000 0.776 44 P CB 0.340 32.098 31.700 0.096 0.000 0.876 45 L N 2.574 123.910 121.223 0.188 0.000 2.295 45 L HA 0.460 4.802 4.340 0.003 0.000 0.281 45 L C 0.394 177.405 176.870 0.236 0.000 1.018 45 L CA -0.149 54.810 54.840 0.199 0.000 0.841 45 L CB 0.754 42.936 42.059 0.205 0.000 1.218 45 L HN 0.472 nan 8.230 nan 0.000 0.424 46 S N 0.563 116.359 115.700 0.161 0.000 2.685 46 S HA 0.516 4.988 4.470 0.003 0.000 0.282 46 S C -0.331 174.344 174.600 0.126 0.000 1.159 46 S CA -0.851 57.431 58.200 0.136 0.000 0.833 46 S CB 1.670 64.923 63.200 0.089 0.000 1.151 46 S HN 0.306 nan 8.310 nan 0.000 0.485 47 S N 3.083 118.854 115.700 0.119 0.000 2.558 47 S HA 0.286 4.758 4.470 0.003 0.000 0.293 47 S C -2.028 172.640 174.600 0.112 0.000 1.292 47 S CA -0.294 57.986 58.200 0.133 0.000 1.063 47 S CB -0.449 62.829 63.200 0.129 0.000 0.831 47 S HN 0.655 nan 8.310 nan 0.000 0.499 48 P HA 0.367 nan 4.420 nan 0.000 0.292 48 P C -1.264 176.080 177.300 0.075 0.000 1.287 48 P CA -0.629 62.552 63.100 0.134 0.000 0.800 48 P CB 0.813 32.578 31.700 0.108 0.000 0.945 49 L N 3.362 124.648 121.223 0.104 0.000 2.298 49 L HA 0.450 4.792 4.340 0.003 0.000 0.284 49 L C 0.109 177.036 176.870 0.096 0.000 1.013 49 L CA -0.434 54.476 54.840 0.116 0.000 0.824 49 L CB 1.022 43.208 42.059 0.212 0.000 1.221 49 L HN 0.314 nan 8.230 nan 0.000 0.418 50 K N 4.064 124.480 120.400 0.026 0.000 2.206 50 K HA 0.665 4.986 4.320 0.003 0.000 0.264 50 K C -1.609 174.989 176.600 -0.004 0.000 0.967 50 K CA -0.648 55.646 56.287 0.010 0.000 0.844 50 K CB 1.478 33.950 32.500 -0.047 0.000 1.099 50 K HN 0.446 nan 8.250 nan 0.000 0.441 51 V N 4.542 124.468 119.914 0.020 0.000 2.378 51 V HA 0.242 4.364 4.120 0.003 0.000 0.288 51 V C -0.815 175.238 176.094 -0.068 0.000 1.016 51 V CA -0.777 61.477 62.300 -0.076 0.000 0.840 51 V CB 1.557 33.248 31.823 -0.220 0.000 0.994 51 V HN 0.836 nan 8.190 nan 0.000 0.431 52 D N 5.769 126.110 120.400 -0.099 0.000 2.344 52 D HA 0.532 5.174 4.640 0.003 0.000 0.239 52 D C -0.710 175.521 176.300 -0.115 0.000 1.064 52 D CA -0.184 53.745 54.000 -0.119 0.000 0.829 52 D CB 2.526 43.271 40.800 -0.091 0.000 1.129 52 D HN 0.320 nan 8.370 nan 0.000 0.506 53 L N 1.524 122.663 121.223 -0.140 0.000 2.334 53 L HA 0.551 4.893 4.340 0.003 0.000 0.276 53 L C -0.302 176.519 176.870 -0.081 0.000 1.014 53 L CA -1.098 53.683 54.840 -0.099 0.000 0.815 53 L CB 2.291 44.298 42.059 -0.086 0.000 1.268 53 L HN -0.027 nan 8.230 nan 0.000 0.428 54 V N 3.996 123.879 119.914 -0.052 0.000 2.376 54 V HA 0.365 4.487 4.120 0.003 0.000 0.287 54 V C -0.531 175.562 176.094 -0.002 0.000 1.015 54 V CA -0.416 61.866 62.300 -0.030 0.000 0.834 54 V CB 1.957 33.761 31.823 -0.032 0.000 1.001 54 V HN 0.436 nan 8.190 nan 0.000 0.428 55 L N 5.551 126.790 121.223 0.027 0.000 2.307 55 L HA 0.711 5.053 4.340 0.003 0.000 0.284 55 L C -0.227 176.722 176.870 0.132 0.000 1.023 55 L CA 0.420 55.309 54.840 0.081 0.000 0.810 55 L CB 1.525 43.634 42.059 0.083 0.000 1.231 55 L HN 0.702 nan 8.230 nan 0.000 0.423 56 E N 3.725 124.047 120.200 0.203 0.000 2.343 56 E HA 0.483 4.835 4.350 0.003 0.000 0.270 56 E C -1.530 175.293 176.600 0.371 0.000 0.895 56 E CA -1.030 55.533 56.400 0.271 0.000 0.767 56 E CB 2.531 32.418 29.700 0.312 0.000 1.248 56 E HN 0.423 nan 8.360 nan 0.000 0.440 57 K N 1.479 122.005 120.400 0.210 0.000 2.316 57 K HA 0.229 4.551 4.320 0.003 0.000 0.251 57 K C -1.004 175.444 176.600 -0.253 0.000 0.934 57 K CA -0.580 55.636 56.287 -0.117 0.000 0.802 57 K CB 1.775 34.106 32.500 -0.281 0.000 1.171 57 K HN 0.491 nan 8.250 nan 0.000 0.426 58 E N 2.797 122.611 120.200 -0.644 0.000 2.257 58 E HA 0.177 4.529 4.350 0.003 0.000 0.278 58 E C -1.336 174.943 176.600 -0.536 0.000 1.049 58 E CA -0.441 55.344 56.400 -1.025 0.000 0.876 58 E CB 0.893 29.833 29.700 -1.268 0.000 1.035 58 E HN 0.257 nan 8.360 nan 0.000 0.419 59 V N 3.657 123.315 119.914 -0.428 0.000 2.525 59 V HA 0.414 4.536 4.120 0.003 0.000 0.299 59 V C 0.141 176.103 176.094 -0.219 0.000 1.034 59 V CA -0.164 61.989 62.300 -0.246 0.000 0.863 59 V CB 1.254 32.985 31.823 -0.153 0.000 0.999 59 V HN 0.912 nan 8.190 nan 0.000 0.423 60 A N 3.767 126.483 122.820 -0.173 0.000 2.783 60 A HA 0.050 4.372 4.320 0.003 0.000 0.292 60 A C 1.761 179.248 177.584 -0.163 0.000 1.495 60 A CA 1.386 53.343 52.037 -0.134 0.000 0.787 60 A CB -1.533 17.411 19.000 -0.094 0.000 1.017 60 A HN 2.741 nan 8.150 nan 0.000 0.516 61 G N -3.106 105.553 108.800 -0.235 0.000 2.168 61 G HA2 -0.214 3.748 3.960 0.003 0.000 0.263 61 G HA3 -0.214 3.748 3.960 0.003 0.000 0.263 61 G C 0.087 174.803 174.900 -0.307 0.000 0.977 61 G CA 0.867 45.818 45.100 -0.247 0.000 0.659 61 G HN 1.555 nan 8.290 nan 0.000 0.533 62 L N -1.838 119.167 121.223 -0.362 0.000 2.323 62 L HA 0.727 5.069 4.340 0.003 0.000 0.265 62 L C -0.248 176.336 176.870 -0.477 0.000 1.012 62 L CA -1.426 53.237 54.840 -0.295 0.000 0.820 62 L CB 1.350 43.340 42.059 -0.115 0.000 1.334 62 L HN 0.097 nan 8.230 nan 0.000 0.427 63 W N 2.802 124.083 121.300 -0.031 0.000 2.308 63 W HA 0.458 5.121 4.660 0.004 0.000 0.311 63 W C -0.539 175.964 176.519 -0.025 0.000 1.088 63 W CA -0.386 56.938 57.345 -0.034 0.000 1.309 63 W CB 0.782 30.225 29.460 -0.028 0.000 1.229 63 W HN 0.008 nan 8.180 nan 0.000 0.427 64 I N 3.796 124.432 120.570 0.111 0.000 2.336 64 I HA 0.188 4.360 4.170 0.003 0.000 0.292 64 I C 0.356 176.533 176.117 0.101 0.000 0.991 64 I CA -1.806 59.537 61.300 0.071 0.000 1.227 64 I CB 1.146 39.149 38.000 0.005 0.000 1.366 64 I HN 0.361 nan 8.210 nan 0.000 0.466 65 K N 6.353 126.802 120.400 0.083 0.000 2.368 65 K HA 0.359 4.681 4.320 0.003 0.000 0.282 65 K C -0.649 175.988 176.600 0.062 0.000 1.035 65 K CA -0.213 56.118 56.287 0.074 0.000 0.973 65 K CB 0.582 33.109 32.500 0.046 0.000 0.957 65 K HN 0.486 nan 8.250 nan 0.000 0.474 66 I N 8.140 128.753 120.570 0.073 0.000 2.312 66 I HA 0.234 4.406 4.170 0.003 0.000 0.290 66 I C -1.760 174.378 176.117 0.034 0.000 1.008 66 I CA -2.483 58.856 61.300 0.064 0.000 1.226 66 I CB 1.378 39.438 38.000 0.100 0.000 1.371 66 I HN 0.609 nan 8.210 nan 0.000 0.468 67 P HA -0.047 nan 4.420 nan 0.000 0.272 67 P C -0.460 176.834 177.300 -0.010 0.000 1.240 67 P CA -0.440 62.659 63.100 -0.002 0.000 0.791 67 P CB 0.932 32.631 31.700 -0.001 0.000 0.978 68 c N 1.967 120.545 118.600 -0.037 0.000 2.514 68 c HA 0.480 5.051 4.570 0.003 0.000 0.392 68 c C -0.093 173.979 174.090 -0.031 0.000 1.294 68 c CA 0.610 56.909 56.329 -0.050 0.000 1.957 68 c CB -1.391 41.048 42.510 -0.118 0.000 2.541 68 c HN 0.593 nan 8.230 nan 0.000 0.569 69 T N 4.741 119.294 114.554 -0.002 0.000 3.011 69 T HA 0.273 4.625 4.350 0.003 0.000 0.303 69 T C -0.592 174.136 174.700 0.045 0.000 0.997 69 T CA -0.110 61.995 62.100 0.009 0.000 1.007 69 T CB 1.043 69.922 68.868 0.019 0.000 1.017 69 T HN 0.850 nan 8.240 nan 0.000 0.443 70 D N 2.026 122.444 120.400 0.031 0.000 2.735 70 D HA -0.257 4.385 4.640 0.003 0.000 0.235 70 D C 0.103 176.585 176.300 0.304 0.000 1.175 70 D CA 1.280 55.349 54.000 0.115 0.000 0.683 70 D CB -1.198 39.694 40.800 0.153 0.000 1.008 70 D HN 0.869 nan 8.370 nan 0.000 0.416 71 Y N -3.476 116.928 120.300 0.172 0.000 4.897 71 Y HA -0.337 4.214 4.550 0.003 0.000 0.263 71 Y C 1.005 177.031 175.900 0.210 0.000 0.945 71 Y CA 1.152 59.425 58.100 0.288 0.000 1.858 71 Y CB -1.606 36.985 38.460 0.220 0.000 1.296 71 Y HN 0.392 nan 8.280 nan 0.000 0.490 72 I N 0.182 120.890 120.570 0.230 0.000 2.441 72 I HA 0.624 4.796 4.170 0.003 0.000 0.295 72 I C 0.858 177.016 176.117 0.068 0.000 0.994 72 I CA 0.317 61.697 61.300 0.134 0.000 1.144 72 I CB 1.617 39.672 38.000 0.092 0.000 1.314 72 I HN 0.295 nan 8.210 nan 0.000 0.445 73 G N 3.494 112.323 108.800 0.047 0.000 2.396 73 G HA2 -0.162 3.800 3.960 0.003 0.000 0.254 73 G HA3 -0.162 3.800 3.960 0.003 0.000 0.254 73 G C -0.434 174.458 174.900 -0.013 0.000 1.248 73 G CA -0.753 44.361 45.100 0.022 0.000 1.033 73 G HN 0.464 nan 8.290 nan 0.000 0.502 74 S N 0.538 116.219 115.700 -0.031 0.000 4.085 74 S HA 0.363 4.835 4.470 0.003 0.000 0.189 74 S C 0.675 175.186 174.600 -0.149 0.000 1.392 74 S CA 0.143 58.302 58.200 -0.068 0.000 0.972 74 S CB -1.076 62.099 63.200 -0.041 0.000 1.482 74 S HN 0.779 nan 8.310 nan 0.000 0.446 75 c N 1.804 120.260 118.600 -0.239 0.000 2.604 75 c HA 0.472 5.044 4.570 0.003 0.000 0.396 75 c C 1.186 174.922 174.090 -0.590 0.000 1.282 75 c CA -0.611 55.429 56.329 -0.481 0.000 2.292 75 c CB 0.360 42.408 42.510 -0.770 0.000 2.633 75 c HN 0.429 nan 8.230 nan 0.000 0.620 76 T N 2.410 116.613 114.554 -0.585 0.000 2.815 76 T HA 0.447 4.799 4.350 0.003 0.000 0.289 76 T C -0.803 173.648 174.700 -0.416 0.000 1.000 76 T CA 0.044 61.902 62.100 -0.403 0.000 0.958 76 T CB 0.160 68.910 68.868 -0.197 0.000 0.944 76 T HN 0.407 nan 8.240 nan 0.000 0.442 77 F N 2.380 122.348 119.950 0.030 0.000 2.308 77 F HA 0.312 4.841 4.527 0.003 0.000 0.370 77 F C 1.589 177.428 175.800 0.065 0.000 1.100 77 F CA -0.765 57.297 58.000 0.103 0.000 1.108 77 F CB 1.033 40.193 39.000 0.267 0.000 1.293 77 F HN 0.622 nan 8.300 nan 0.000 0.478 78 E N 1.202 121.508 120.200 0.177 0.000 2.118 78 E HA -0.150 4.202 4.350 0.003 0.000 0.195 78 E C 0.138 176.594 176.600 -0.240 0.000 0.992 78 E CA 1.065 57.455 56.400 -0.017 0.000 0.804 78 E CB 0.058 29.779 29.700 0.034 0.000 0.741 78 E HN 0.512 nan 8.360 nan 0.000 0.458 79 H N -1.040 118.152 119.070 0.203 0.000 2.448 79 H HA 0.055 4.612 4.556 0.003 0.000 0.237 79 H C -0.157 175.293 175.328 0.204 0.000 1.391 79 H CA -0.358 55.794 56.048 0.173 0.000 1.477 79 H CB 0.274 30.101 29.762 0.107 0.000 1.520 79 H HN 0.097 nan 8.280 nan 0.000 0.502 80 F N 1.133 121.166 119.950 0.138 0.000 2.202 80 F HA -0.213 4.315 4.527 0.003 0.000 0.301 80 F C 1.893 177.749 175.800 0.095 0.000 1.082 80 F CA 1.075 59.133 58.000 0.097 0.000 1.313 80 F CB -0.090 38.959 39.000 0.082 0.000 1.024 80 F HN 0.395 nan 8.300 nan 0.000 0.495 81 c N -0.265 118.411 118.600 0.127 0.000 2.425 81 c HA -0.173 4.398 4.570 0.003 0.000 0.277 81 c C 2.536 176.615 174.090 -0.018 0.000 1.280 81 c CA 1.439 57.798 56.329 0.050 0.000 1.744 81 c CB -1.198 41.388 42.510 0.126 0.000 1.989 81 c HN 0.531 nan 8.230 nan 0.000 0.491 82 D N 0.450 120.873 120.400 0.038 0.000 2.183 82 D HA -0.093 4.549 4.640 0.003 0.000 0.203 82 D C 2.003 178.275 176.300 -0.047 0.000 0.969 82 D CA 0.788 54.796 54.000 0.014 0.000 0.842 82 D CB 0.056 40.886 40.800 0.050 0.000 0.957 82 D HN 0.206 nan 8.370 nan 0.000 0.484 83 V N 0.475 120.320 119.914 -0.116 0.000 2.407 83 V HA -0.212 3.910 4.120 0.003 0.000 0.248 83 V C 2.527 178.432 176.094 -0.315 0.000 1.055 83 V CA 1.197 63.373 62.300 -0.207 0.000 1.049 83 V CB -0.421 31.196 31.823 -0.344 0.000 0.662 83 V HN 0.332 nan 8.190 nan 0.000 0.455 84 L N -0.787 120.171 121.223 -0.442 0.000 2.093 84 L HA -0.061 4.281 4.340 0.003 0.000 0.208 84 L C 1.255 178.074 176.870 -0.084 0.000 1.085 84 L CA 0.749 55.379 54.840 -0.351 0.000 0.755 84 L CB -0.531 41.306 42.059 -0.369 0.000 0.904 84 L HN 0.361 nan 8.230 nan 0.000 0.435 88 I N 0.978 121.545 120.570 -0.005 0.000 2.719 88 I HA 0.300 4.472 4.170 0.003 0.000 0.275 88 I C -2.468 173.733 176.117 0.139 0.000 1.228 88 I CA -1.322 60.018 61.300 0.067 0.000 1.035 88 I CB 1.474 39.507 38.000 0.055 0.000 1.286 88 I HN -0.245 nan 8.210 nan 0.000 0.531 89 P HA -0.008 nan 4.420 nan 0.000 0.269 89 P C 0.184 177.459 177.300 -0.042 0.000 1.205 89 P CA 0.391 63.488 63.100 -0.004 0.000 0.780 89 P CB 0.432 32.125 31.700 -0.013 0.000 0.858 90 T N 0.765 115.261 114.554 -0.097 0.000 2.802 90 T HA 0.332 4.684 4.350 0.003 0.000 0.305 90 T C 1.383 176.032 174.700 -0.085 0.000 1.053 90 T CA 0.910 62.924 62.100 -0.144 0.000 1.058 90 T CB -0.200 68.584 68.868 -0.139 0.000 0.988 90 T HN 0.816 nan 8.240 nan 0.000 0.539 91 G N 0.779 109.528 108.800 -0.086 0.000 2.175 91 G HA2 -0.264 3.698 3.960 0.003 0.000 0.265 91 G HA3 -0.264 3.698 3.960 0.003 0.000 0.265 91 G C -0.048 174.835 174.900 -0.029 0.000 0.979 91 G CA 0.691 45.760 45.100 -0.051 0.000 0.663 91 G HN 0.856 nan 8.290 nan 0.000 0.533 92 E N 1.130 121.319 120.200 -0.020 0.000 2.171 92 E HA 0.519 4.871 4.350 0.003 0.000 0.271 92 E C -1.833 174.786 176.600 0.032 0.000 0.916 92 E CA -2.206 54.198 56.400 0.006 0.000 0.774 92 E CB 1.757 31.465 29.700 0.015 0.000 1.128 92 E HN 0.171 nan 8.360 nan 0.000 0.403 93 P HA -0.009 nan 4.420 nan 0.000 0.268 93 P C -0.273 177.058 177.300 0.052 0.000 1.208 93 P CA -0.350 62.770 63.100 0.032 0.000 0.777 93 P CB 0.544 32.251 31.700 0.012 0.000 0.875 94 c N 3.174 121.810 118.600 0.059 0.000 2.676 94 c HA 0.178 4.750 4.570 0.003 0.000 0.416 94 c C -1.728 172.380 174.090 0.030 0.000 1.299 94 c CA -0.563 55.795 56.329 0.049 0.000 2.048 94 c CB -0.795 41.746 42.510 0.052 0.000 2.713 94 c HN 0.550 nan 8.230 nan 0.000 0.624 95 P HA 0.126 nan 4.420 nan 0.000 0.272 95 P C -0.264 177.054 177.300 0.030 0.000 1.223 95 P CA 0.012 63.125 63.100 0.022 0.000 0.784 95 P CB 0.383 32.100 31.700 0.029 0.000 0.923 96 E N 3.063 123.263 120.200 -0.000 0.000 2.390 96 E HA 0.056 4.408 4.350 0.003 0.000 0.261 96 E C -1.398 175.180 176.600 -0.037 0.000 1.076 96 E CA -1.351 55.033 56.400 -0.027 0.000 0.905 96 E CB -0.024 29.635 29.700 -0.068 0.000 0.984 96 E HN 0.398 nan 8.360 nan 0.000 0.427 97 P HA 0.114 nan 4.420 nan 0.000 0.255 97 P C 1.151 178.546 177.300 0.159 0.000 1.248 97 P CA 0.196 63.309 63.100 0.022 0.000 0.807 97 P CB 0.378 32.083 31.700 0.009 0.000 1.150 98 L N -0.038 121.280 121.223 0.159 0.000 2.079 98 L HA -0.142 4.200 4.340 0.003 0.000 0.210 98 L C 2.980 179.923 176.870 0.123 0.000 1.081 98 L CA 1.521 56.466 54.840 0.175 0.000 0.752 98 L CB -0.701 41.441 42.059 0.138 0.000 0.896 98 L HN 0.002 nan 8.230 nan 0.000 0.433 99 R N -0.252 120.283 120.500 0.058 0.000 2.081 99 R HA -0.158 4.184 4.340 0.003 0.000 0.235 99 R C 2.242 178.516 176.300 -0.043 0.000 1.131 99 R CA 1.991 58.100 56.100 0.015 0.000 0.960 99 R CB -0.250 30.047 30.300 -0.005 0.000 0.856 99 R HN 0.225 nan 8.270 nan 0.000 0.436 100 T N -0.354 114.130 114.554 -0.116 0.000 2.759 100 T HA -0.162 4.190 4.350 0.003 0.000 0.269 100 T C 0.661 175.061 174.700 -0.500 0.000 1.042 100 T CA 1.382 63.283 62.100 -0.332 0.000 1.140 100 T CB -0.185 68.385 68.868 -0.496 0.000 0.864 100 T HN 0.370 nan 8.240 nan 0.000 0.455 101 Y N 0.175 120.490 120.300 0.026 0.000 2.524 101 Y HA 0.418 4.969 4.550 0.003 0.000 0.266 101 Y C 1.687 177.618 175.900 0.052 0.000 1.180 101 Y CA -0.411 57.711 58.100 0.037 0.000 1.244 101 Y CB 0.038 38.525 38.460 0.046 0.000 1.125 101 Y HN 0.259 nan 8.280 nan 0.000 0.524 102 G N 1.017 109.880 108.800 0.106 0.000 2.179 102 G HA2 -0.307 3.655 3.960 0.003 0.000 0.257 102 G HA3 -0.307 3.655 3.960 0.003 0.000 0.257 102 G C -0.093 174.904 174.900 0.162 0.000 1.010 102 G CA -0.008 45.156 45.100 0.107 0.000 0.736 102 G HN 0.315 nan 8.290 nan 0.000 0.513 103 L N 0.569 121.910 121.223 0.196 0.000 2.326 103 L HA 0.437 4.779 4.340 0.003 0.000 0.278 103 L C -1.505 175.483 176.870 0.196 0.000 1.092 103 L CA -2.158 52.825 54.840 0.238 0.000 0.810 103 L CB 0.959 43.157 42.059 0.231 0.000 1.153 103 L HN -0.063 nan 8.230 nan 0.000 0.439 104 P HA 0.091 nan 4.420 nan 0.000 0.274 104 P C -0.153 177.265 177.300 0.198 0.000 1.237 104 P CA -0.524 62.684 63.100 0.179 0.000 0.793 104 P CB 0.695 32.503 31.700 0.180 0.000 0.977 105 c N -2.125 116.510 118.600 0.058 0.000 3.722 105 c HA 0.485 5.057 4.570 0.003 0.000 0.279 105 c C -0.169 173.683 174.090 -0.397 0.000 1.819 105 c CA -0.398 55.894 56.329 -0.061 0.000 1.744 105 c CB -1.735 40.672 42.510 -0.172 0.000 3.247 105 c HN 0.545 nan 8.230 nan 0.000 0.549 106 H N -0.754 118.221 119.070 -0.158 0.000 2.930 106 H HA 0.586 5.144 4.556 0.003 0.000 0.371 106 H C -0.297 174.567 175.328 -0.772 0.000 1.169 106 H CA -0.342 55.537 56.048 -0.282 0.000 1.157 106 H CB 0.977 30.623 29.762 -0.193 0.000 1.789 106 H HN 0.282 nan 8.280 nan 0.000 0.547 107 c N 3.445 121.795 118.600 -0.417 0.000 2.649 107 c HA 0.244 4.816 4.570 0.003 0.000 0.377 107 c C -1.595 172.322 174.090 -0.287 0.000 1.321 107 c CA -0.802 55.240 56.329 -0.478 0.000 2.368 107 c CB -0.451 42.045 42.510 -0.024 0.000 2.597 107 c HN 0.609 nan 8.230 nan 0.000 0.678 108 P HA 0.311 nan 4.420 nan 0.000 0.284 108 P C -1.360 175.797 177.300 -0.239 0.000 1.253 108 P CA -0.109 62.909 63.100 -0.136 0.000 0.800 108 P CB 0.427 32.114 31.700 -0.022 0.000 0.961 109 F N 1.699 121.682 119.950 0.056 0.000 2.390 109 F HA 0.325 4.854 4.527 0.002 0.000 0.361 109 F C 1.501 177.379 175.800 0.129 0.000 1.124 109 F CA -0.449 57.588 58.000 0.061 0.000 1.149 109 F CB 1.034 40.005 39.000 -0.049 0.000 1.160 109 F HN 0.166 nan 8.300 nan 0.000 0.501 110 K N 4.010 124.593 120.400 0.305 0.000 2.295 110 K HA 0.059 4.381 4.320 0.003 0.000 0.270 110 K C 0.469 177.239 176.600 0.283 0.000 1.011 110 K CA -0.625 55.802 56.287 0.233 0.000 0.953 110 K CB 0.598 33.192 32.500 0.158 0.000 0.956 110 K HN 0.681 nan 8.250 nan 0.000 0.477 111 E N 1.955 122.261 120.200 0.176 0.000 2.436 111 E HA 0.201 4.553 4.350 0.003 0.000 0.262 111 E C 0.305 176.961 176.600 0.094 0.000 1.063 111 E CA 0.216 56.705 56.400 0.148 0.000 0.944 111 E CB 0.648 30.401 29.700 0.090 0.000 0.950 111 E HN 0.801 nan 8.360 nan 0.000 0.444 112 G N 1.102 109.940 108.800 0.063 0.000 2.325 112 G HA2 0.077 4.039 3.960 0.003 0.000 0.285 112 G HA3 0.077 4.039 3.960 0.003 0.000 0.285 112 G C -1.144 173.680 174.900 -0.126 0.000 1.303 112 G CA -0.323 44.729 45.100 -0.080 0.000 0.970 112 G HN 0.644 nan 8.290 nan 0.000 0.490 113 T N 0.322 114.709 114.554 -0.279 0.000 2.855 113 T HA 0.709 5.061 4.350 0.003 0.000 0.281 113 T C -1.435 173.013 174.700 -0.419 0.000 1.007 113 T CA -0.040 61.945 62.100 -0.191 0.000 1.009 113 T CB 1.270 70.085 68.868 -0.089 0.000 0.983 113 T HN 0.464 nan 8.240 nan 0.000 0.455 114 Y N 0.709 121.013 120.300 0.007 0.000 2.406 114 Y HA 0.604 5.156 4.550 0.003 0.000 0.340 114 Y C 0.249 176.137 175.900 -0.021 0.000 0.975 114 Y CA -0.870 57.235 58.100 0.009 0.000 1.056 114 Y CB 2.229 40.697 38.460 0.014 0.000 1.210 114 Y HN 0.569 nan 8.280 nan 0.000 0.448 115 S N 3.773 119.537 115.700 0.105 0.000 2.594 115 S HA 0.652 5.124 4.470 0.003 0.000 0.296 115 S C -2.023 172.549 174.600 -0.047 0.000 1.124 115 S CA -0.542 57.664 58.200 0.011 0.000 1.011 115 S CB 0.761 63.948 63.200 -0.021 0.000 1.016 115 S HN 0.607 nan 8.310 nan 0.000 0.485 116 L N 6.925 128.086 121.223 -0.104 0.000 2.318 116 L HA 0.691 5.033 4.340 0.003 0.000 0.277 116 L C -2.716 173.984 176.870 -0.284 0.000 1.008 116 L CA -1.661 53.054 54.840 -0.209 0.000 0.846 116 L CB 1.320 43.346 42.059 -0.055 0.000 1.220 116 L HN 0.408 nan 8.230 nan 0.000 0.423 117 P HA 0.089 nan 4.420 nan 0.000 0.271 117 P C -0.995 176.180 177.300 -0.208 0.000 1.233 117 P CA -0.274 62.618 63.100 -0.347 0.000 0.789 117 P CB 0.381 31.811 31.700 -0.450 0.000 0.951 118 K N 1.144 121.483 120.400 -0.101 0.000 2.473 118 K HA 0.128 4.450 4.320 0.003 0.000 0.277 118 K C -0.037 176.553 176.600 -0.015 0.000 1.052 118 K CA 0.869 57.132 56.287 -0.039 0.000 1.114 118 K CB -0.360 32.125 32.500 -0.025 0.000 0.869 118 K HN 0.409 nan 8.250 nan 0.000 0.481 119 S N 2.076 117.793 115.700 0.029 0.000 2.627 119 S HA 0.280 4.752 4.470 0.003 0.000 0.283 119 S C -1.070 173.491 174.600 -0.066 0.000 1.127 119 S CA -1.107 57.078 58.200 -0.024 0.000 0.863 119 S CB 1.890 65.061 63.200 -0.048 0.000 1.121 119 S HN 0.396 nan 8.310 nan 0.000 0.479 120 E N 1.045 121.103 120.200 -0.237 0.000 2.227 120 E HA 0.520 4.871 4.350 0.003 0.000 0.282 120 E C -1.372 174.940 176.600 -0.480 0.000 1.015 120 E CA -0.039 56.236 56.400 -0.208 0.000 0.823 120 E CB 0.786 30.404 29.700 -0.135 0.000 1.081 120 E HN 0.418 nan 8.360 nan 0.000 0.396 121 F N 0.393 120.328 119.950 -0.024 0.000 2.561 121 F HA 0.220 4.749 4.527 0.003 0.000 0.313 121 F C 0.073 175.857 175.800 -0.027 0.000 1.126 121 F CA -1.085 56.899 58.000 -0.026 0.000 0.918 121 F CB 1.580 40.559 39.000 -0.034 0.000 1.199 121 F HN 0.043 nan 8.300 nan 0.000 0.444 122 V N 4.086 124.082 119.914 0.137 0.000 2.555 122 V HA 0.146 4.267 4.120 0.003 0.000 0.286 122 V C -0.091 176.047 176.094 0.073 0.000 1.044 122 V CA -0.557 61.786 62.300 0.072 0.000 1.026 122 V CB 1.229 33.074 31.823 0.037 0.000 0.981 122 V HN 0.484 nan 8.190 nan 0.000 0.480 123 V N 8.816 128.755 119.914 0.042 0.000 2.415 123 V HA 0.160 4.282 4.120 0.003 0.000 0.267 123 V C -1.788 174.310 176.094 0.005 0.000 1.042 123 V CA -1.377 60.934 62.300 0.017 0.000 1.000 123 V CB 0.531 32.355 31.823 0.002 0.000 1.015 123 V HN 0.823 nan 8.190 nan 0.000 0.478 124 P HA -0.053 nan 4.420 nan 0.000 0.266 124 P C -0.200 177.093 177.300 -0.012 0.000 1.186 124 P CA 0.099 63.195 63.100 -0.006 0.000 0.767 124 P CB 0.352 32.044 31.700 -0.013 0.000 0.820 125 D N 2.321 122.716 120.400 -0.009 0.000 2.325 125 D HA 0.039 4.681 4.640 0.003 0.000 0.251 125 D C 0.822 177.114 176.300 -0.014 0.000 1.196 125 D CA 0.004 53.998 54.000 -0.011 0.000 0.866 125 D CB 0.630 41.427 40.800 -0.006 0.000 1.101 125 D HN 0.279 nan 8.370 nan 0.000 0.476 126 L N 3.294 124.502 121.223 -0.025 0.000 2.554 126 L HA 0.030 4.372 4.340 0.003 0.000 0.226 126 L C 1.634 178.488 176.870 -0.027 0.000 1.137 126 L CA 0.196 55.019 54.840 -0.029 0.000 0.863 126 L CB -0.327 41.702 42.059 -0.050 0.000 0.985 126 L HN 0.660 nan 8.230 nan 0.000 0.451 127 E N -0.245 119.940 120.200 -0.024 0.000 3.912 127 E HA -0.274 4.078 4.350 0.003 0.000 0.335 127 E C 0.264 176.841 176.600 -0.039 0.000 0.654 127 E CA 0.602 56.989 56.400 -0.021 0.000 1.177 127 E CB -0.863 28.831 29.700 -0.009 0.000 1.650 127 E HN 0.441 nan 8.360 nan 0.000 0.430 128 L N 0.961 122.145 121.223 -0.065 0.000 2.466 128 L HA 0.401 4.743 4.340 0.003 0.000 0.257 128 L C -1.841 174.937 176.870 -0.154 0.000 1.189 128 L CA -1.772 52.997 54.840 -0.118 0.000 0.813 128 L CB -0.091 41.881 42.059 -0.146 0.000 1.118 128 L HN -0.052 nan 8.230 nan 0.000 0.471 129 P HA 0.130 nan 4.420 nan 0.000 0.271 129 P C 0.268 177.357 177.300 -0.352 0.000 1.220 129 P CA -0.046 62.868 63.100 -0.311 0.000 0.768 129 P CB 1.041 32.398 31.700 -0.573 0.000 0.848 130 S N 2.747 118.374 115.700 -0.121 0.000 2.381 130 S HA -0.184 4.288 4.470 0.003 0.000 0.230 130 S C 1.495 176.074 174.600 -0.034 0.000 1.052 130 S CA 1.464 59.640 58.200 -0.040 0.000 1.068 130 S CB -0.777 62.453 63.200 0.050 0.000 0.918 130 S HN 0.745 nan 8.310 nan 0.000 0.448 131 W N 0.816 122.137 121.300 0.034 0.000 2.480 131 W HA 0.019 4.681 4.660 0.003 0.000 0.257 131 W C 1.355 177.896 176.519 0.036 0.000 1.235 131 W CA 0.291 57.654 57.345 0.030 0.000 1.218 131 W CB -0.593 28.878 29.460 0.019 0.000 1.131 131 W HN 0.282 nan 8.180 nan 0.000 0.606 132 L N 2.329 123.123 121.223 -0.715 0.000 2.425 132 L HA 0.033 4.375 4.340 0.003 0.000 0.215 132 L C 2.805 179.557 176.870 -0.195 0.000 1.065 132 L CA 2.513 56.969 54.840 -0.640 0.000 0.842 132 L CB -0.758 40.704 42.059 -0.996 0.000 1.033 132 L HN 0.021 nan 8.230 nan 0.000 0.474 133 T N -4.389 110.086 114.554 -0.132 0.000 2.942 133 T HA -0.007 4.345 4.350 0.003 0.000 0.265 133 T C 1.030 175.834 174.700 0.173 0.000 1.062 133 T CA 0.525 62.648 62.100 0.038 0.000 1.139 133 T CB -0.948 67.907 68.868 -0.023 0.000 0.883 133 T HN 0.210 nan 8.240 nan 0.000 0.468 134 T N 2.275 116.890 114.554 0.102 0.000 2.908 134 T HA 0.491 4.843 4.350 0.003 0.000 0.301 134 T C 0.591 175.364 174.700 0.122 0.000 1.019 134 T CA 0.722 62.899 62.100 0.129 0.000 1.152 134 T CB 0.019 68.947 68.868 0.101 0.000 0.966 134 T HN 0.909 nan 8.240 nan 0.000 0.540 135 G N 3.379 112.261 108.800 0.137 0.000 2.356 135 G HA2 0.165 4.127 3.960 0.003 0.000 0.288 135 G HA3 0.165 4.127 3.960 0.003 0.000 0.288 135 G C -1.871 173.020 174.900 -0.015 0.000 1.302 135 G CA -1.027 44.059 45.100 -0.024 0.000 0.887 135 G HN 0.571 nan 8.290 nan 0.000 0.521 136 N N -0.172 118.411 118.700 -0.195 0.000 2.399 136 N HA 0.699 5.441 4.740 0.003 0.000 0.295 136 N C -1.431 174.017 175.510 -0.103 0.000 1.048 136 N CA -0.085 52.969 53.050 0.006 0.000 0.886 136 N CB 1.633 40.172 38.487 0.087 0.000 1.185 136 N HN 0.459 nan 8.380 nan 0.000 0.487 137 Y N 0.111 120.612 120.300 0.335 0.000 2.576 137 Y HA 0.532 5.084 4.550 0.003 0.000 0.346 137 Y C 0.296 176.319 175.900 0.204 0.000 1.018 137 Y CA -0.897 57.407 58.100 0.338 0.000 1.050 137 Y CB 2.185 40.749 38.460 0.174 0.000 1.280 137 Y HN 0.118 nan 8.280 nan 0.000 0.474 138 R N 1.812 122.455 120.500 0.239 0.000 2.673 138 R HA 0.693 5.035 4.340 0.003 0.000 0.281 138 R C -1.886 174.422 176.300 0.014 0.000 0.991 138 R CA -0.900 55.156 56.100 -0.073 0.000 0.896 138 R CB 2.909 32.907 30.300 -0.504 0.000 1.201 138 R HN 0.725 nan 8.270 nan 0.000 0.457 139 I N 0.992 121.552 120.570 -0.017 0.000 2.619 139 I HA 0.308 4.479 4.170 0.003 0.000 0.292 139 I C -1.138 174.955 176.117 -0.041 0.000 1.100 139 I CA -0.404 60.892 61.300 -0.006 0.000 1.043 139 I CB 2.047 40.058 38.000 0.018 0.000 1.239 139 I HN 0.625 nan 8.210 nan 0.000 0.420 140 E N 5.377 125.549 120.200 -0.047 0.000 2.187 140 E HA 0.424 4.776 4.350 0.003 0.000 0.268 140 E C -1.676 174.891 176.600 -0.055 0.000 0.896 140 E CA -0.497 55.869 56.400 -0.056 0.000 0.766 140 E CB 1.851 31.512 29.700 -0.065 0.000 1.142 140 E HN 0.488 nan 8.360 nan 0.000 0.408 141 S N 3.794 119.458 115.700 -0.059 0.000 2.596 141 S HA 0.418 4.890 4.470 0.003 0.000 0.318 141 S C -1.191 173.361 174.600 -0.081 0.000 1.097 141 S CA -0.583 57.569 58.200 -0.079 0.000 1.080 141 S CB 1.034 64.177 63.200 -0.096 0.000 0.991 141 S HN 0.320 nan 8.310 nan 0.000 0.471 142 V N 6.042 125.906 119.914 -0.084 0.000 2.417 142 V HA 0.544 4.666 4.120 0.003 0.000 0.291 142 V C -0.383 175.660 176.094 -0.085 0.000 1.024 142 V CA -0.776 61.480 62.300 -0.073 0.000 0.861 142 V CB 1.357 33.144 31.823 -0.059 0.000 0.985 142 V HN 0.809 nan 8.190 nan 0.000 0.436 143 L N 5.927 127.102 121.223 -0.081 0.000 2.307 143 L HA 0.846 5.188 4.340 0.003 0.000 0.284 143 L C 0.127 176.970 176.870 -0.045 0.000 1.023 143 L CA 0.674 55.466 54.840 -0.080 0.000 0.810 143 L CB 1.671 43.672 42.059 -0.096 0.000 1.231 143 L HN 0.873 nan 8.230 nan 0.000 0.423 144 S N 2.214 117.895 115.700 -0.032 0.000 2.638 144 S HA 0.823 5.295 4.470 0.003 0.000 0.274 144 S C -0.909 173.690 174.600 -0.002 0.000 1.157 144 S CA -0.757 57.433 58.200 -0.016 0.000 0.826 144 S CB 1.639 64.826 63.200 -0.022 0.000 1.139 144 S HN 0.659 nan 8.310 nan 0.000 0.474 145 S N 0.325 116.028 115.700 0.005 0.000 2.677 145 S HA 0.598 5.070 4.470 0.003 0.000 0.283 145 S C -0.438 174.170 174.600 0.012 0.000 1.159 145 S CA -0.119 58.090 58.200 0.015 0.000 1.001 145 S CB 0.624 63.844 63.200 0.035 0.000 1.032 145 S HN 1.662 nan 8.310 nan 0.000 0.487 146 S N 3.036 118.741 115.700 0.008 0.000 3.559 146 S HA -0.179 4.293 4.470 0.003 0.000 0.369 146 S C 1.253 175.856 174.600 0.006 0.000 0.987 146 S CA 1.337 59.544 58.200 0.011 0.000 1.187 146 S CB -1.771 61.443 63.200 0.023 0.000 0.914 146 S HN 2.156 nan 8.310 nan 0.000 0.480 147 G N 0.416 109.215 108.800 -0.003 0.000 2.234 147 G HA2 -0.361 3.601 3.960 0.003 0.000 0.260 147 G HA3 -0.361 3.601 3.960 0.003 0.000 0.260 147 G C -0.142 174.756 174.900 -0.003 0.000 0.987 147 G CA 0.657 45.755 45.100 -0.004 0.000 0.625 147 G HN 1.148 nan 8.290 nan 0.000 0.532 148 K N 0.354 120.755 120.400 0.001 0.000 2.211 148 K HA 0.706 5.028 4.320 0.003 0.000 0.275 148 K C 0.155 176.754 176.600 -0.001 0.000 1.024 148 K CA -0.992 55.296 56.287 0.002 0.000 0.887 148 K CB 1.447 33.952 32.500 0.008 0.000 1.084 148 K HN 0.123 nan 8.250 nan 0.000 0.463 149 R N 3.158 123.655 120.500 -0.005 0.000 2.484 149 R HA 0.027 4.369 4.340 0.003 0.000 0.293 149 R C 0.418 176.715 176.300 -0.005 0.000 1.023 149 R CA 0.297 56.391 56.100 -0.010 0.000 1.037 149 R CB 0.247 30.540 30.300 -0.012 0.000 0.951 149 R HN 0.839 nan 8.270 nan 0.000 0.418 150 L N 2.195 123.413 121.223 -0.009 0.000 2.537 150 L HA 0.408 4.750 4.340 0.003 0.000 0.224 150 L C 0.964 177.827 176.870 -0.011 0.000 1.065 150 L CA 0.299 55.137 54.840 -0.004 0.000 0.860 150 L CB 0.643 42.703 42.059 0.000 0.000 1.086 150 L HN 0.799 nan 8.230 nan 0.000 0.482 151 G N -1.315 107.471 108.800 -0.024 0.000 2.579 151 G HA2 0.431 4.393 3.960 0.003 0.000 0.292 151 G HA3 0.431 4.393 3.960 0.003 0.000 0.292 151 G C -2.293 172.586 174.900 -0.034 0.000 1.484 151 G CA -0.359 44.725 45.100 -0.026 0.000 0.813 151 G HN -0.141 nan 8.290 nan 0.000 0.515 152 c N 1.588 120.175 118.600 -0.022 0.000 2.752 152 c HA 0.784 5.356 4.570 0.003 0.000 0.360 152 c C -0.660 173.429 174.090 -0.003 0.000 1.081 152 c CA -0.681 55.633 56.329 -0.025 0.000 1.272 152 c CB -0.413 42.082 42.510 -0.025 0.000 1.754 152 c HN 0.984 nan 8.230 nan 0.000 0.483 153 I N 2.467 123.033 120.570 -0.007 0.000 2.828 153 I HA 0.746 4.918 4.170 0.003 0.000 0.302 153 I C -1.075 175.050 176.117 0.013 0.000 1.101 153 I CA -0.706 60.616 61.300 0.037 0.000 1.031 153 I CB 2.055 40.080 38.000 0.042 0.000 1.231 153 I HN 0.495 nan 8.210 nan 0.000 0.427 154 K N 4.796 125.217 120.400 0.036 0.000 2.378 154 K HA 0.739 5.060 4.320 0.003 0.000 0.252 154 K C -1.443 175.164 176.600 0.011 0.000 0.931 154 K CA -0.570 55.705 56.287 -0.019 0.000 0.794 154 K CB 2.883 35.337 32.500 -0.076 0.000 1.181 154 K HN 0.558 nan 8.250 nan 0.000 0.425 155 I N 1.504 122.063 120.570 -0.018 0.000 2.647 155 I HA 0.506 4.678 4.170 0.003 0.000 0.295 155 I C -0.904 175.175 176.117 -0.065 0.000 1.078 155 I CA -0.970 60.324 61.300 -0.010 0.000 1.048 155 I CB 2.228 40.272 38.000 0.073 0.000 1.239 155 I HN 0.631 nan 8.210 nan 0.000 0.421 156 A N 4.352 127.096 122.820 -0.126 0.000 2.343 156 A HA 0.963 5.285 4.320 0.003 0.000 0.316 156 A C -0.858 176.767 177.584 0.067 0.000 1.104 156 A CA -0.409 51.588 52.037 -0.066 0.000 0.768 156 A CB 1.439 20.359 19.000 -0.134 0.000 1.213 156 A HN 0.853 nan 8.150 nan 0.000 0.456 157 A N 1.356 124.304 122.820 0.214 0.000 2.572 157 A HA 0.849 5.171 4.320 0.003 0.000 0.295 157 A C -0.405 177.373 177.584 0.323 0.000 1.072 157 A CA -0.438 51.787 52.037 0.313 0.000 0.691 157 A CB 1.399 20.597 19.000 0.330 0.000 1.291 157 A HN 0.993 nan 8.150 nan 0.000 0.404 158 S N 0.305 116.173 115.700 0.281 0.000 2.503 158 S HA 0.761 5.233 4.470 0.003 0.000 0.301 158 S C -0.698 174.040 174.600 0.229 0.000 1.087 158 S CA -0.464 57.900 58.200 0.274 0.000 1.042 158 S CB 1.010 64.328 63.200 0.196 0.000 1.043 158 S HN 0.546 nan 8.310 nan 0.000 0.489 159 L N 2.082 123.464 121.223 0.264 0.000 2.342 159 L HA 0.656 4.998 4.340 0.003 0.000 0.271 159 L C -0.551 176.405 176.870 0.144 0.000 1.008 159 L CA -0.983 53.959 54.840 0.169 0.000 0.818 159 L CB 1.628 43.773 42.059 0.142 0.000 1.296 159 L HN 0.388 nan 8.230 nan 0.000 0.427 160 K N 1.023 121.479 120.400 0.094 0.000 2.535 160 K HA 0.489 4.811 4.320 0.003 0.000 0.253 160 K C -0.308 176.328 176.600 0.060 0.000 0.953 160 K CA -0.209 56.124 56.287 0.078 0.000 0.863 160 K CB 1.828 34.367 32.500 0.065 0.000 1.111 160 K HN 0.674 nan 8.250 nan 0.000 0.431 161 G N 5.133 113.969 108.800 0.060 0.000 2.475 161 G HA2 0.233 4.195 3.960 0.003 0.000 0.322 161 G HA3 0.233 4.195 3.960 0.003 0.000 0.322 161 G C 0.193 175.122 174.900 0.048 0.000 1.044 161 G CA -0.559 44.565 45.100 0.041 0.000 1.047 161 G HN 0.772 nan 8.290 nan 0.000 0.436 162 I N 0.000 120.595 120.570 0.041 0.000 2.984 162 I HA 0.000 4.172 4.170 0.003 0.000 0.288 162 I CA 0.000 61.326 61.300 0.043 0.000 1.566 162 I CB 0.000 38.020 38.000 0.033 0.000 1.214 162 I HN 0.000 nan 8.210 nan 0.000 0.494