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 1u55_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKGTIVGTWI KTLRDLYGND VVDESLKSVG WEPDRVITPL EDIDDDEVRR DATA SEQUENCE IFAKVSEKTG KNVNEIWREV GRQNIKTFSE WFPSYFAGRR LVNFLMMMDE DATA SEQUENCE VHLQLTKMIK GATPPRLIAK PVAKDAIEME YVSKRKMYDY FLGLIEGSSK DATA SEQUENCE FFKEEISVEE VERGEKDGFS RLKVRIKFKN PVFEYKK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.335 176.300 0.058 0.000 1.140 1 M CA 0.000 55.349 55.300 0.082 0.000 0.988 1 M CB 0.000 32.672 32.600 0.119 0.000 1.302 2 K N 0.641 121.056 120.400 0.026 0.000 2.258 2 K HA 0.378 4.701 4.320 0.005 0.000 0.264 2 K C 1.323 177.935 176.600 0.019 0.000 1.007 2 K CA 0.312 56.613 56.287 0.023 0.000 0.941 2 K CB 0.541 33.052 32.500 0.018 0.000 0.966 2 K HN 0.982 nan 8.250 nan 0.000 0.480 3 G N 1.163 109.983 108.800 0.034 0.000 2.462 3 G HA2 -0.230 3.732 3.960 0.005 0.000 0.220 3 G HA3 -0.230 3.732 3.960 0.005 0.000 0.220 3 G C 1.322 176.266 174.900 0.072 0.000 1.121 3 G CA 1.127 46.257 45.100 0.050 0.000 0.758 3 G HN 0.580 nan 8.290 nan 0.000 0.559 4 T N 1.199 115.800 114.554 0.079 0.000 2.622 4 T HA -0.194 4.159 4.350 0.005 0.000 0.266 4 T C 2.257 177.042 174.700 0.142 0.000 1.047 4 T CA 1.351 63.547 62.100 0.160 0.000 1.159 4 T CB -0.199 68.757 68.868 0.147 0.000 0.863 4 T HN 0.182 nan 8.240 nan 0.000 0.422 5 I N 0.998 121.545 120.570 -0.037 0.000 2.315 5 I HA -0.083 4.090 4.170 0.005 0.000 0.248 5 I C 2.276 177.977 176.117 -0.693 0.000 1.117 5 I CA 0.904 62.020 61.300 -0.306 0.000 1.404 5 I CB -0.375 37.367 38.000 -0.431 0.000 1.071 5 I HN 0.040 nan 8.210 nan 0.000 0.419 6 V N 0.923 120.568 119.914 -0.449 0.000 2.407 6 V HA -0.214 3.908 4.120 0.005 0.000 0.248 6 V C 2.595 178.760 176.094 0.118 0.000 1.055 6 V CA 1.865 64.079 62.300 -0.142 0.000 1.049 6 V CB -1.862 30.058 31.823 0.162 0.000 0.662 6 V HN 0.584 nan 8.190 nan 0.000 0.455 7 G N 0.496 109.388 108.800 0.152 0.000 2.440 7 G HA2 -0.306 3.657 3.960 0.005 0.000 0.218 7 G HA3 -0.306 3.657 3.960 0.005 0.000 0.218 7 G C 1.797 176.883 174.900 0.309 0.000 1.154 7 G CA 1.765 47.047 45.100 0.304 0.000 0.767 7 G HN 0.586 nan 8.290 nan 0.000 0.552 8 T N -2.622 111.999 114.554 0.111 0.000 2.821 8 T HA -0.148 4.205 4.350 0.005 0.000 0.267 8 T C 2.025 176.737 174.700 0.020 0.000 1.046 8 T CA 1.214 63.182 62.100 -0.221 0.000 1.139 8 T CB -0.339 68.321 68.868 -0.347 0.000 0.871 8 T HN 0.329 nan 8.240 nan 0.000 0.454 9 W N 1.605 122.949 121.300 0.074 0.000 2.358 9 W HA 0.132 4.796 4.660 0.005 0.000 0.303 9 W C 2.298 178.856 176.519 0.064 0.000 1.208 9 W CA -0.551 56.860 57.345 0.111 0.000 1.274 9 W CB -1.104 28.504 29.460 0.247 0.000 1.138 9 W HN 0.226 nan 8.180 nan 0.000 0.515 10 I N 0.549 121.325 120.570 0.345 0.000 2.226 10 I HA -0.264 3.909 4.170 0.005 0.000 0.245 10 I C 2.407 178.602 176.117 0.130 0.000 1.100 10 I CA 1.377 62.807 61.300 0.217 0.000 1.374 10 I CB -1.553 36.603 38.000 0.260 0.000 1.057 10 I HN -0.038 nan 8.210 nan 0.000 0.413 11 K N 1.120 121.598 120.400 0.130 0.000 2.026 11 K HA -0.155 4.168 4.320 0.005 0.000 0.208 11 K C 2.016 178.603 176.600 -0.022 0.000 1.048 11 K CA 1.947 58.273 56.287 0.066 0.000 0.929 11 K CB -0.399 32.126 32.500 0.040 0.000 0.713 11 K HN 0.260 nan 8.250 nan 0.000 0.439 12 T N 2.254 116.782 114.554 -0.044 0.000 2.788 12 T HA -0.073 4.280 4.350 0.005 0.000 0.268 12 T C 1.981 176.614 174.700 -0.111 0.000 1.044 12 T CA 1.128 63.179 62.100 -0.082 0.000 1.139 12 T CB -0.090 68.761 68.868 -0.028 0.000 0.867 12 T HN 0.155 nan 8.240 nan 0.000 0.454 13 L N 0.346 121.528 121.223 -0.069 0.000 2.083 13 L HA -0.099 4.244 4.340 0.005 0.000 0.209 13 L C 2.874 179.691 176.870 -0.089 0.000 1.083 13 L CA 1.391 56.171 54.840 -0.101 0.000 0.752 13 L CB -0.391 41.590 42.059 -0.129 0.000 0.899 13 L HN 0.184 nan 8.230 nan 0.000 0.433 14 R N -0.292 120.176 120.500 -0.053 0.000 2.075 14 R HA -0.132 4.211 4.340 0.005 0.000 0.232 14 R C 1.848 178.096 176.300 -0.086 0.000 1.126 14 R CA 1.376 57.453 56.100 -0.038 0.000 0.963 14 R CB -0.350 29.950 30.300 -0.000 0.000 0.858 14 R HN 0.365 nan 8.270 nan 0.000 0.435 15 D N 0.698 121.030 120.400 -0.113 0.000 2.178 15 D HA -0.113 4.529 4.640 0.005 0.000 0.202 15 D C 1.937 178.105 176.300 -0.219 0.000 0.974 15 D CA 1.032 54.952 54.000 -0.134 0.000 0.841 15 D CB 0.066 40.791 40.800 -0.124 0.000 0.953 15 D HN 0.222 nan 8.370 nan 0.000 0.478 16 L N -1.039 119.957 121.223 -0.378 0.000 2.102 16 L HA -0.062 4.281 4.340 0.005 0.000 0.202 16 L C 1.356 177.777 176.870 -0.748 0.000 1.076 16 L CA 0.828 55.251 54.840 -0.695 0.000 0.761 16 L CB -0.096 41.251 42.059 -1.187 0.000 0.921 16 L HN 0.042 nan 8.230 nan 0.000 0.444 17 Y N -0.554 119.688 120.300 -0.098 0.000 2.557 17 Y HA 0.488 5.041 4.550 0.005 0.000 0.247 17 Y C 1.061 176.914 175.900 -0.079 0.000 1.164 17 Y CA -0.149 57.893 58.100 -0.097 0.000 1.218 17 Y CB 0.449 38.828 38.460 -0.135 0.000 1.210 17 Y HN 0.134 nan 8.280 nan 0.000 0.529 18 G N 1.133 109.939 108.800 0.010 0.000 2.755 18 G HA2 -0.293 3.670 3.960 0.005 0.000 0.686 18 G HA3 -0.293 3.670 3.960 0.005 0.000 0.686 18 G C 0.028 174.935 174.900 0.012 0.000 1.427 18 G CA -0.055 45.048 45.100 0.006 0.000 0.873 18 G HN 0.491 nan 8.290 nan 0.000 0.580 19 N N -0.012 118.691 118.700 0.006 0.000 2.166 19 N HA -0.113 4.630 4.740 0.005 0.000 0.186 19 N C 1.551 177.063 175.510 0.005 0.000 1.019 19 N CA 1.211 54.267 53.050 0.009 0.000 0.856 19 N CB -0.069 38.425 38.487 0.012 0.000 0.993 19 N HN 0.598 nan 8.380 nan 0.000 0.426 20 D N 0.741 121.142 120.400 0.001 0.000 2.106 20 D HA -0.126 4.517 4.640 0.005 0.000 0.191 20 D C 2.088 178.378 176.300 -0.018 0.000 0.997 20 D CA 0.866 54.863 54.000 -0.006 0.000 0.834 20 D CB -0.519 40.276 40.800 -0.007 0.000 0.956 20 D HN 0.021 nan 8.370 nan 0.000 0.448 21 V N 0.572 120.474 119.914 -0.020 0.000 2.343 21 V HA -0.193 3.930 4.120 0.005 0.000 0.247 21 V C 2.593 178.647 176.094 -0.067 0.000 1.051 21 V CA 1.047 63.317 62.300 -0.050 0.000 1.036 21 V CB -0.345 31.449 31.823 -0.049 0.000 0.654 21 V HN 0.061 nan 8.190 nan 0.000 0.451 22 V N -0.075 119.815 119.914 -0.040 0.000 2.379 22 V HA -0.193 3.930 4.120 0.005 0.000 0.245 22 V C 2.270 178.346 176.094 -0.030 0.000 1.044 22 V CA 1.890 64.161 62.300 -0.048 0.000 1.036 22 V CB -0.696 31.118 31.823 -0.015 0.000 0.664 22 V HN 0.527 nan 8.190 nan 0.000 0.453 23 D N 0.244 120.640 120.400 -0.006 0.000 2.092 23 D HA -0.165 4.478 4.640 0.005 0.000 0.193 23 D C 2.226 178.523 176.300 -0.005 0.000 0.994 23 D CA 1.381 55.387 54.000 0.011 0.000 0.828 23 D CB -0.243 40.566 40.800 0.015 0.000 0.963 23 D HN 0.435 nan 8.370 nan 0.000 0.450 24 E N 0.731 120.917 120.200 -0.024 0.000 2.110 24 E HA -0.091 4.262 4.350 0.005 0.000 0.193 24 E C 2.228 178.792 176.600 -0.060 0.000 0.988 24 E CA 0.526 56.904 56.400 -0.035 0.000 0.804 24 E CB -0.370 29.304 29.700 -0.043 0.000 0.745 24 E HN 0.141 nan 8.360 nan 0.000 0.458 25 S N 1.099 116.745 115.700 -0.089 0.000 2.368 25 S HA -0.035 4.437 4.470 0.005 0.000 0.224 25 S C 2.151 176.655 174.600 -0.159 0.000 1.029 25 S CA 0.634 58.753 58.200 -0.135 0.000 0.988 25 S CB -0.186 62.905 63.200 -0.182 0.000 0.838 25 S HN 0.185 nan 8.310 nan 0.000 0.462 26 L N 1.048 122.198 121.223 -0.121 0.000 2.141 26 L HA -0.090 4.253 4.340 0.005 0.000 0.209 26 L C 2.337 179.179 176.870 -0.047 0.000 1.094 26 L CA 1.062 55.824 54.840 -0.131 0.000 0.763 26 L CB -0.418 41.685 42.059 0.074 0.000 0.908 26 L HN 0.264 nan 8.230 nan 0.000 0.437 27 K N 0.168 120.565 120.400 -0.004 0.000 2.025 27 K HA -0.127 4.196 4.320 0.005 0.000 0.207 27 K C 2.265 178.865 176.600 0.000 0.000 1.049 27 K CA 1.642 57.947 56.287 0.030 0.000 0.933 27 K CB -0.286 32.226 32.500 0.021 0.000 0.714 27 K HN 0.319 nan 8.250 nan 0.000 0.438 28 S N 0.981 116.654 115.700 -0.044 0.000 2.462 28 S HA -0.108 4.365 4.470 0.005 0.000 0.243 28 S C 1.846 176.414 174.600 -0.053 0.000 1.003 28 S CA 1.307 59.478 58.200 -0.047 0.000 0.970 28 S CB -0.645 62.515 63.200 -0.067 0.000 0.762 28 S HN 0.225 nan 8.310 nan 0.000 0.510 29 V N -3.411 116.445 119.914 -0.097 0.000 3.578 29 V HA 0.709 4.832 4.120 0.005 0.000 0.290 29 V C 1.200 177.346 176.094 0.087 0.000 1.376 29 V CA -0.037 62.205 62.300 -0.096 0.000 1.083 29 V CB -0.714 30.900 31.823 -0.348 0.000 0.911 29 V HN 0.822 nan 8.190 nan 0.000 0.433 30 G N -0.587 108.301 108.800 0.147 0.000 2.203 30 G HA2 -0.209 3.754 3.960 0.005 0.000 0.231 30 G HA3 -0.209 3.754 3.960 0.005 0.000 0.231 30 G C -0.639 174.546 174.900 0.476 0.000 1.058 30 G CA -0.012 45.242 45.100 0.257 0.000 0.781 30 G HN 0.517 nan 8.290 nan 0.000 0.496 31 W N -0.088 121.230 121.300 0.029 0.000 2.719 31 W HA 0.705 5.368 4.660 0.005 0.000 0.352 31 W C 0.231 176.766 176.519 0.027 0.000 1.085 31 W CA -1.549 55.816 57.345 0.033 0.000 1.187 31 W CB 0.908 30.394 29.460 0.044 0.000 1.417 31 W HN -0.006 nan 8.180 nan 0.000 0.557 32 E N 1.990 122.328 120.200 0.231 0.000 2.289 32 E HA 0.130 4.483 4.350 0.005 0.000 0.278 32 E C -1.519 175.175 176.600 0.157 0.000 1.032 32 E CA -1.625 54.858 56.400 0.139 0.000 0.854 32 E CB 0.990 30.733 29.700 0.071 0.000 1.046 32 E HN 0.005 nan 8.360 nan 0.000 0.409 33 P HA -0.178 nan 4.420 nan 0.000 0.219 33 P C 0.302 177.660 177.300 0.097 0.000 1.144 33 P CA 1.390 64.549 63.100 0.098 0.000 0.806 33 P CB 0.258 31.995 31.700 0.062 0.000 0.771 34 D N -2.820 117.632 120.400 0.087 0.000 2.720 34 D HA 0.033 4.676 4.640 0.005 0.000 0.285 34 D C 0.177 176.519 176.300 0.069 0.000 1.359 34 D CA -0.498 53.546 54.000 0.074 0.000 0.818 34 D CB -0.282 40.547 40.800 0.048 0.000 1.108 34 D HN 0.043 nan 8.370 nan 0.000 0.474 35 R N 0.634 121.189 120.500 0.092 0.000 2.585 35 R HA 0.170 4.513 4.340 0.005 0.000 0.275 35 R C -0.742 175.581 176.300 0.039 0.000 1.018 35 R CA -0.035 56.091 56.100 0.043 0.000 1.072 35 R CB 0.794 31.107 30.300 0.021 0.000 0.953 35 R HN -0.109 nan 8.270 nan 0.000 0.419 36 V N 7.510 127.421 119.914 -0.005 0.000 2.294 36 V HA 0.226 4.349 4.120 0.005 0.000 0.272 36 V C 0.443 176.522 176.094 -0.024 0.000 1.027 36 V CA -0.483 61.816 62.300 -0.001 0.000 0.823 36 V CB 0.884 32.699 31.823 -0.015 0.000 1.030 36 V HN 0.658 nan 8.190 nan 0.000 0.457 37 I N 3.989 124.563 120.570 0.007 0.000 2.496 37 I HA 0.170 4.343 4.170 0.005 0.000 0.285 37 I C 0.868 176.987 176.117 0.005 0.000 1.080 37 I CA 0.368 61.664 61.300 -0.006 0.000 1.404 37 I CB 1.035 39.071 38.000 0.059 0.000 1.403 37 I HN 0.459 nan 8.210 nan 0.000 0.539 38 T N 7.754 122.300 114.554 -0.014 0.000 2.889 38 T HA 0.155 4.508 4.350 0.005 0.000 0.291 38 T C -1.554 173.158 174.700 0.020 0.000 0.995 38 T CA -1.080 61.017 62.100 -0.005 0.000 1.092 38 T CB 1.595 70.451 68.868 -0.019 0.000 0.954 38 T HN 0.399 nan 8.240 nan 0.000 0.506 39 P HA -0.061 nan 4.420 nan 0.000 0.217 39 P C 0.954 178.277 177.300 0.038 0.000 1.151 39 P CA 1.220 64.353 63.100 0.055 0.000 0.849 39 P CB 0.116 31.849 31.700 0.054 0.000 0.787 40 L N -2.117 119.118 121.223 0.021 0.000 2.616 40 L HA 0.177 4.520 4.340 0.005 0.000 0.229 40 L C 1.157 178.032 176.870 0.009 0.000 1.110 40 L CA -0.316 54.533 54.840 0.014 0.000 0.884 40 L CB -0.432 41.632 42.059 0.009 0.000 1.115 40 L HN -0.015 nan 8.230 nan 0.000 0.481 41 E N 1.665 121.867 120.200 0.002 0.000 2.452 41 E HA -0.078 4.275 4.350 0.005 0.000 0.261 41 E C -0.739 175.863 176.600 0.003 0.000 0.987 41 E CA -0.119 56.275 56.400 -0.010 0.000 0.926 41 E CB 0.564 30.244 29.700 -0.033 0.000 0.934 41 E HN 0.051 nan 8.360 nan 0.000 0.452 42 D N 3.843 124.245 120.400 0.003 0.000 2.295 42 D HA 0.200 4.843 4.640 0.005 0.000 0.248 42 D C -0.644 175.681 176.300 0.041 0.000 1.154 42 D CA -0.180 53.836 54.000 0.026 0.000 0.857 42 D CB 0.577 41.391 40.800 0.025 0.000 1.117 42 D HN 0.250 nan 8.370 nan 0.000 0.468 43 I N 2.391 123.014 120.570 0.088 0.000 2.378 43 I HA 0.164 4.337 4.170 0.005 0.000 0.291 43 I C 0.081 176.314 176.117 0.194 0.000 0.992 43 I CA -0.867 60.534 61.300 0.170 0.000 1.154 43 I CB 1.393 39.546 38.000 0.255 0.000 1.315 43 I HN 0.346 nan 8.210 nan 0.000 0.448 44 D N 5.142 125.673 120.400 0.219 0.000 2.401 44 D HA -0.005 4.638 4.640 0.005 0.000 0.254 44 D C 1.009 177.423 176.300 0.189 0.000 1.192 44 D CA 0.246 54.353 54.000 0.179 0.000 0.885 44 D CB 0.994 41.898 40.800 0.173 0.000 1.147 44 D HN 0.341 nan 8.370 nan 0.000 0.478 45 D N 2.988 123.472 120.400 0.140 0.000 2.106 45 D HA -0.217 4.426 4.640 0.005 0.000 0.191 45 D C 1.259 177.622 176.300 0.105 0.000 0.997 45 D CA 0.964 55.040 54.000 0.127 0.000 0.834 45 D CB -0.090 40.755 40.800 0.076 0.000 0.956 45 D HN 0.640 nan 8.370 nan 0.000 0.448 46 D N 0.736 121.184 120.400 0.080 0.000 2.190 46 D HA -0.187 4.456 4.640 0.005 0.000 0.200 46 D C 1.805 178.143 176.300 0.063 0.000 0.992 46 D CA 0.839 54.875 54.000 0.060 0.000 0.854 46 D CB 0.106 40.936 40.800 0.050 0.000 0.936 46 D HN 0.300 nan 8.370 nan 0.000 0.462 47 E N -0.572 119.686 120.200 0.097 0.000 2.107 47 E HA -0.100 4.253 4.350 0.005 0.000 0.191 47 E C 2.259 178.856 176.600 -0.005 0.000 0.982 47 E CA 0.398 56.837 56.400 0.065 0.000 0.809 47 E CB 0.317 30.141 29.700 0.207 0.000 0.756 47 E HN 0.083 nan 8.360 nan 0.000 0.459 48 V N 0.897 120.870 119.914 0.098 0.000 2.358 48 V HA -0.223 3.900 4.120 0.005 0.000 0.246 48 V C 2.455 178.618 176.094 0.115 0.000 1.047 48 V CA 1.895 64.277 62.300 0.137 0.000 1.035 48 V CB -0.510 31.477 31.823 0.273 0.000 0.658 48 V HN 0.257 nan 8.190 nan 0.000 0.452 49 R N 0.128 120.676 120.500 0.079 0.000 2.083 49 R HA -0.195 4.147 4.340 0.005 0.000 0.237 49 R C 2.525 178.865 176.300 0.066 0.000 1.137 49 R CA 1.850 57.993 56.100 0.072 0.000 0.951 49 R CB -0.213 30.114 30.300 0.044 0.000 0.851 49 R HN 0.396 nan 8.270 nan 0.000 0.434 50 R N 0.018 120.529 120.500 0.018 0.000 2.092 50 R HA -0.051 4.291 4.340 0.005 0.000 0.231 50 R C 2.345 178.612 176.300 -0.055 0.000 1.119 50 R CA 1.459 57.545 56.100 -0.022 0.000 0.970 50 R CB -0.215 30.057 30.300 -0.047 0.000 0.864 50 R HN 0.326 nan 8.270 nan 0.000 0.440 51 I N -0.218 120.310 120.570 -0.070 0.000 2.179 51 I HA -0.282 3.891 4.170 0.005 0.000 0.242 51 I C 1.694 177.739 176.117 -0.119 0.000 1.088 51 I CA 1.375 62.595 61.300 -0.134 0.000 1.357 51 I CB -0.217 37.682 38.000 -0.169 0.000 1.051 51 I HN 0.066 nan 8.210 nan 0.000 0.409 52 F N 0.887 120.688 119.950 -0.249 0.000 2.259 52 F HA -0.094 4.435 4.527 0.004 0.000 0.298 52 F C 2.542 178.193 175.800 -0.249 0.000 1.088 52 F CA 1.074 58.874 58.000 -0.333 0.000 1.358 52 F CB -0.761 37.959 39.000 -0.467 0.000 1.040 52 F HN -0.013 nan 8.300 nan 0.000 0.505 53 A N -0.424 122.398 122.820 0.003 0.000 1.930 53 A HA -0.213 4.109 4.320 0.005 0.000 0.217 53 A C 2.168 179.693 177.584 -0.098 0.000 1.175 53 A CA 1.779 53.794 52.037 -0.037 0.000 0.627 53 A CB -0.533 18.457 19.000 -0.016 0.000 0.815 53 A HN 0.214 nan 8.150 nan 0.000 0.443 54 K N -0.118 120.209 120.400 -0.122 0.000 2.097 54 K HA -0.023 4.299 4.320 0.005 0.000 0.205 54 K C 1.653 178.132 176.600 -0.202 0.000 1.050 54 K CA 1.633 57.834 56.287 -0.144 0.000 0.938 54 K CB -0.574 31.841 32.500 -0.141 0.000 0.718 54 K HN 0.192 nan 8.250 nan 0.000 0.442 55 V N 0.385 120.126 119.914 -0.288 0.000 2.343 55 V HA -0.227 3.896 4.120 0.005 0.000 0.247 55 V C 2.363 178.223 176.094 -0.390 0.000 1.051 55 V CA 2.025 64.081 62.300 -0.408 0.000 1.036 55 V CB -0.770 30.684 31.823 -0.614 0.000 0.654 55 V HN 0.504 nan 8.190 nan 0.000 0.451 56 S N -0.481 115.036 115.700 -0.304 0.000 2.365 56 S HA -0.321 4.152 4.470 0.005 0.000 0.225 56 S C 2.110 176.601 174.600 -0.181 0.000 1.039 56 S CA 2.330 60.393 58.200 -0.227 0.000 1.033 56 S CB -0.332 62.788 63.200 -0.134 0.000 0.887 56 S HN 0.735 nan 8.310 nan 0.000 0.447 57 E N 0.379 120.490 120.200 -0.149 0.000 2.038 57 E HA -0.196 4.157 4.350 0.005 0.000 0.195 57 E C 2.014 178.539 176.600 -0.124 0.000 1.000 57 E CA 1.322 57.654 56.400 -0.114 0.000 0.803 57 E CB -0.161 29.482 29.700 -0.094 0.000 0.750 57 E HN 0.538 nan 8.360 nan 0.000 0.448 58 K N -0.425 119.885 120.400 -0.150 0.000 2.283 58 K HA -0.069 4.254 4.320 0.005 0.000 0.202 58 K C 2.190 178.697 176.600 -0.156 0.000 1.048 58 K CA 1.501 57.705 56.287 -0.139 0.000 0.948 58 K CB 0.044 32.459 32.500 -0.142 0.000 0.742 58 K HN 0.338 nan 8.250 nan 0.000 0.458 59 T N -3.628 110.794 114.554 -0.219 0.000 3.039 59 T HA 0.163 4.515 4.350 0.005 0.000 0.250 59 T C 1.504 176.117 174.700 -0.145 0.000 1.052 59 T CA 0.636 62.602 62.100 -0.224 0.000 1.125 59 T CB 0.444 69.058 68.868 -0.423 0.000 0.908 59 T HN 0.277 nan 8.240 nan 0.000 0.473 60 G N 1.407 110.126 108.800 -0.136 0.000 2.141 60 G HA2 -0.174 3.789 3.960 0.005 0.000 0.231 60 G HA3 -0.174 3.789 3.960 0.005 0.000 0.231 60 G C -0.171 174.681 174.900 -0.079 0.000 0.984 60 G CA -0.050 44.997 45.100 -0.089 0.000 0.660 60 G HN 0.687 nan 8.290 nan 0.000 0.525 61 K N 0.754 121.088 120.400 -0.109 0.000 2.164 61 K HA 0.399 4.721 4.320 0.005 0.000 0.258 61 K C 0.618 177.174 176.600 -0.073 0.000 0.951 61 K CA -0.387 55.853 56.287 -0.078 0.000 0.844 61 K CB 1.363 33.812 32.500 -0.085 0.000 1.099 61 K HN 0.543 nan 8.250 nan 0.000 0.435 62 N N 0.058 118.740 118.700 -0.031 0.000 2.371 62 N HA -0.062 4.681 4.740 0.005 0.000 0.243 62 N C 0.988 176.498 175.510 -0.000 0.000 1.287 62 N CA -0.623 52.421 53.050 -0.011 0.000 0.911 62 N CB 0.761 39.256 38.487 0.014 0.000 1.142 62 N HN 0.224 nan 8.380 nan 0.000 0.451 63 V N 1.567 121.496 119.914 0.026 0.000 2.332 63 V HA -0.316 3.806 4.120 0.005 0.000 0.248 63 V C 1.553 177.750 176.094 0.171 0.000 1.055 63 V CA 2.089 64.433 62.300 0.073 0.000 1.038 63 V CB -1.065 30.833 31.823 0.125 0.000 0.651 63 V HN 0.732 nan 8.190 nan 0.000 0.450 64 N N 0.203 119.002 118.700 0.166 0.000 2.104 64 N HA -0.207 4.535 4.740 0.005 0.000 0.190 64 N C 1.836 177.457 175.510 0.186 0.000 1.024 64 N CA 1.874 55.044 53.050 0.199 0.000 0.853 64 N CB -0.322 38.243 38.487 0.130 0.000 1.008 64 N HN 0.703 nan 8.380 nan 0.000 0.424 65 E N -0.016 120.253 120.200 0.115 0.000 2.150 65 E HA -0.109 4.244 4.350 0.005 0.000 0.193 65 E C 1.448 178.115 176.600 0.112 0.000 0.985 65 E CA 0.647 57.106 56.400 0.097 0.000 0.814 65 E CB 0.118 29.850 29.700 0.054 0.000 0.752 65 E HN 0.194 nan 8.360 nan 0.000 0.466 66 I N -0.109 120.503 120.570 0.070 0.000 2.179 66 I HA -0.248 3.924 4.170 0.005 0.000 0.242 66 I C 1.948 178.128 176.117 0.105 0.000 1.088 66 I CA 1.242 62.554 61.300 0.021 0.000 1.357 66 I CB -1.462 36.433 38.000 -0.175 0.000 1.051 66 I HN 0.348 nan 8.210 nan 0.000 0.409 67 W N 1.000 122.395 121.300 0.159 0.000 2.363 67 W HA -0.228 4.434 4.660 0.004 0.000 0.296 67 W C 2.918 179.538 176.519 0.169 0.000 1.212 67 W CA 0.816 58.235 57.345 0.123 0.000 1.260 67 W CB -0.306 29.147 29.460 -0.013 0.000 1.131 67 W HN 0.041 nan 8.180 nan 0.000 0.530 68 R N 1.037 121.749 120.500 0.354 0.000 2.073 68 R HA -0.146 4.197 4.340 0.005 0.000 0.234 68 R C 1.732 178.145 176.300 0.188 0.000 1.134 68 R CA 1.983 58.222 56.100 0.232 0.000 0.952 68 R CB -0.681 29.713 30.300 0.156 0.000 0.850 68 R HN 0.171 nan 8.270 nan 0.000 0.433 69 E N -0.887 119.414 120.200 0.168 0.000 2.106 69 E HA -0.112 4.241 4.350 0.005 0.000 0.192 69 E C 1.853 178.519 176.600 0.109 0.000 0.984 69 E CA 1.289 57.757 56.400 0.113 0.000 0.806 69 E CB 0.088 29.856 29.700 0.112 0.000 0.750 69 E HN 0.107 nan 8.360 nan 0.000 0.458 70 V N 0.539 120.558 119.914 0.176 0.000 2.358 70 V HA -0.191 3.932 4.120 0.005 0.000 0.246 70 V C 2.306 178.592 176.094 0.320 0.000 1.047 70 V CA 1.968 64.385 62.300 0.195 0.000 1.035 70 V CB -0.879 31.053 31.823 0.182 0.000 0.658 70 V HN 0.417 nan 8.190 nan 0.000 0.452 71 G N -0.219 108.843 108.800 0.437 0.000 2.446 71 G HA2 -0.269 3.694 3.960 0.005 0.000 0.217 71 G HA3 -0.269 3.694 3.960 0.005 0.000 0.217 71 G C 1.737 176.704 174.900 0.113 0.000 1.168 71 G CA 0.883 46.132 45.100 0.248 0.000 0.771 71 G HN 0.429 nan 8.290 nan 0.000 0.551 72 R N -0.427 120.131 120.500 0.097 0.000 2.083 72 R HA -0.104 4.239 4.340 0.005 0.000 0.237 72 R C 2.665 178.992 176.300 0.044 0.000 1.137 72 R CA 1.701 57.837 56.100 0.060 0.000 0.951 72 R CB -0.309 30.018 30.300 0.044 0.000 0.851 72 R HN 0.404 nan 8.270 nan 0.000 0.434 73 Q N 0.559 120.373 119.800 0.023 0.000 2.245 73 Q HA -0.081 4.262 4.340 0.005 0.000 0.201 73 Q C 1.426 177.385 176.000 -0.069 0.000 0.955 73 Q CA 1.276 57.060 55.803 -0.032 0.000 0.870 73 Q CB -0.096 28.597 28.738 -0.076 0.000 0.945 73 Q HN 0.127 nan 8.270 nan 0.000 0.461 74 N N -0.329 118.355 118.700 -0.028 0.000 2.364 74 N HA -0.087 4.656 4.740 0.005 0.000 0.183 74 N C 1.079 176.405 175.510 -0.307 0.000 1.022 74 N CA 0.775 53.709 53.050 -0.193 0.000 0.883 74 N CB -0.047 38.424 38.487 -0.026 0.000 0.965 74 N HN 0.281 nan 8.380 nan 0.000 0.438 75 I N 0.664 121.224 120.570 -0.017 0.000 2.226 75 I HA -0.204 3.969 4.170 0.005 0.000 0.245 75 I C 2.296 178.319 176.117 -0.157 0.000 1.100 75 I CA 1.064 62.449 61.300 0.141 0.000 1.374 75 I CB -0.926 37.169 38.000 0.158 0.000 1.057 75 I HN 0.185 nan 8.210 nan 0.000 0.413 76 K N 0.949 121.234 120.400 -0.191 0.000 2.057 76 K HA -0.137 4.185 4.320 0.005 0.000 0.207 76 K C 2.025 178.442 176.600 -0.306 0.000 1.049 76 K CA 1.712 57.855 56.287 -0.239 0.000 0.931 76 K CB -0.444 31.985 32.500 -0.118 0.000 0.714 76 K HN 0.266 nan 8.250 nan 0.000 0.440 77 T N 0.844 115.189 114.554 -0.348 0.000 2.746 77 T HA -0.083 4.270 4.350 0.005 0.000 0.267 77 T C 1.859 176.258 174.700 -0.502 0.000 1.039 77 T CA 1.456 63.234 62.100 -0.537 0.000 1.142 77 T CB -0.373 68.084 68.868 -0.685 0.000 0.866 77 T HN 0.218 nan 8.240 nan 0.000 0.444 78 F N 1.830 121.653 119.950 -0.211 0.000 2.126 78 F HA -0.179 4.351 4.527 0.005 0.000 0.299 78 F C 2.984 178.777 175.800 -0.012 0.000 1.096 78 F CA 0.982 59.038 58.000 0.095 0.000 1.255 78 F CB -0.372 38.876 39.000 0.413 0.000 0.997 78 F HN 0.233 nan 8.300 nan 0.000 0.479 79 S N -0.254 115.211 115.700 -0.390 0.000 2.419 79 S HA -0.191 4.282 4.470 0.005 0.000 0.233 79 S C 1.537 175.973 174.600 -0.273 0.000 1.016 79 S CA 1.352 59.023 58.200 -0.882 0.000 0.974 79 S CB -0.466 61.812 63.200 -1.537 0.000 0.786 79 S HN 0.501 nan 8.310 nan 0.000 0.492 80 E N -0.501 119.594 120.200 -0.175 0.000 2.122 80 E HA -0.002 4.351 4.350 0.005 0.000 0.190 80 E C 1.444 178.134 176.600 0.150 0.000 0.977 80 E CA 0.828 57.219 56.400 -0.014 0.000 0.820 80 E CB -0.072 29.622 29.700 -0.011 0.000 0.770 80 E HN 0.660 nan 8.360 nan 0.000 0.462 81 W N -0.395 120.731 121.300 -0.291 0.000 2.704 81 W HA 0.165 4.827 4.660 0.004 0.000 0.266 81 W C 0.428 176.523 176.519 -0.706 0.000 1.266 81 W CA 0.020 56.997 57.345 -0.615 0.000 1.377 81 W CB -0.012 28.823 29.460 -1.041 0.000 1.082 81 W HN -0.097 nan 8.180 nan 0.000 0.608 82 F N 1.215 121.431 119.950 0.443 0.000 2.564 82 F HA 0.286 4.815 4.527 0.003 0.000 0.329 82 F C -1.422 174.607 175.800 0.381 0.000 1.458 82 F CA -1.752 56.470 58.000 0.369 0.000 1.117 82 F CB 0.457 39.765 39.000 0.514 0.000 1.383 82 F HN -0.310 nan 8.300 nan 0.000 0.571 83 P HA -0.167 nan 4.420 nan 0.000 0.221 83 P C 1.412 178.935 177.300 0.372 0.000 1.145 83 P CA 1.215 64.505 63.100 0.317 0.000 0.795 83 P CB 0.348 32.148 31.700 0.167 0.000 0.775 84 S N -0.912 114.927 115.700 0.232 0.000 2.419 84 S HA -0.149 4.324 4.470 0.005 0.000 0.235 84 S C 1.749 176.441 174.600 0.153 0.000 1.019 84 S CA 0.991 59.259 58.200 0.113 0.000 0.982 84 S CB -1.129 62.039 63.200 -0.054 0.000 0.789 84 S HN 0.317 nan 8.310 nan 0.000 0.490 85 Y N -0.462 120.010 120.300 0.287 0.000 2.509 85 Y HA -0.012 4.543 4.550 0.007 0.000 0.293 85 Y C 1.487 177.428 175.900 0.068 0.000 1.133 85 Y CA 0.621 58.796 58.100 0.125 0.000 1.283 85 Y CB -0.143 38.322 38.460 0.007 0.000 1.001 85 Y HN 0.279 nan 8.280 nan 0.000 0.555 86 F N -1.231 118.954 119.950 0.391 0.000 2.602 86 F HA 0.327 4.856 4.527 0.004 0.000 0.284 86 F C 1.527 177.529 175.800 0.336 0.000 1.111 86 F CA -0.271 57.933 58.000 0.340 0.000 1.405 86 F CB -0.336 38.714 39.000 0.083 0.000 1.121 86 F HN -0.255 nan 8.300 nan 0.000 0.603 87 A N 0.765 123.842 122.820 0.427 0.000 2.546 87 A HA 0.381 4.704 4.320 0.005 0.000 0.243 87 A C 1.465 179.199 177.584 0.250 0.000 1.063 87 A CA 0.675 52.887 52.037 0.291 0.000 0.757 87 A CB -0.942 18.183 19.000 0.209 0.000 0.991 87 A HN 0.982 nan 8.150 nan 0.000 0.503 88 G N 2.242 111.175 108.800 0.221 0.000 2.176 88 G HA2 -0.234 3.729 3.960 0.005 0.000 0.252 88 G HA3 -0.234 3.729 3.960 0.005 0.000 0.252 88 G C 0.182 175.197 174.900 0.192 0.000 1.024 88 G CA 0.801 46.006 45.100 0.176 0.000 0.755 88 G HN 1.020 nan 8.290 nan 0.000 0.507 89 R N -1.302 119.365 120.500 0.279 0.000 2.867 89 R HA 0.778 5.121 4.340 0.005 0.000 0.268 89 R C 0.218 176.653 176.300 0.225 0.000 1.014 89 R CA -1.037 55.204 56.100 0.236 0.000 0.946 89 R CB 1.526 31.988 30.300 0.270 0.000 1.208 89 R HN 0.214 nan 8.270 nan 0.000 0.477 90 R N 0.315 120.809 120.500 -0.011 0.000 2.856 90 R HA 0.270 4.612 4.340 0.005 0.000 0.258 90 R C 0.860 176.810 176.300 -0.582 0.000 1.066 90 R CA -0.835 55.170 56.100 -0.159 0.000 1.045 90 R CB 0.795 31.055 30.300 -0.067 0.000 1.178 90 R HN 0.317 nan 8.270 nan 0.000 0.499 91 L N 2.127 122.979 121.223 -0.618 0.000 1.971 91 L HA -0.222 4.120 4.340 0.005 0.000 0.215 91 L C 2.207 179.005 176.870 -0.119 0.000 1.072 91 L CA 2.221 56.763 54.840 -0.498 0.000 0.758 91 L CB -0.724 41.338 42.059 0.006 0.000 0.889 91 L HN 0.705 nan 8.230 nan 0.000 0.433 92 V N -1.051 118.812 119.914 -0.085 0.000 2.278 92 V HA -0.355 3.767 4.120 0.005 0.000 0.251 92 V C 2.293 178.395 176.094 0.014 0.000 1.062 92 V CA 2.423 64.678 62.300 -0.074 0.000 1.038 92 V CB -1.379 30.203 31.823 -0.402 0.000 0.646 92 V HN 0.651 nan 8.190 nan 0.000 0.447 93 N N 0.010 118.690 118.700 -0.033 0.000 2.120 93 N HA -0.144 4.599 4.740 0.005 0.000 0.188 93 N C 1.765 177.287 175.510 0.020 0.000 1.024 93 N CA 2.047 55.101 53.050 0.007 0.000 0.852 93 N CB -0.604 37.889 38.487 0.010 0.000 1.003 93 N HN 0.647 nan 8.380 nan 0.000 0.424 94 F N 2.298 122.139 119.950 -0.182 0.000 2.069 94 F HA -0.070 4.459 4.527 0.003 0.000 0.298 94 F C 2.209 177.964 175.800 -0.075 0.000 1.113 94 F CA 1.126 59.032 58.000 -0.157 0.000 1.214 94 F CB -0.446 38.383 39.000 -0.285 0.000 0.978 94 F HN -0.103 nan 8.300 nan 0.000 0.474 95 L N -0.677 120.530 121.223 -0.026 0.000 2.046 95 L HA -0.260 4.083 4.340 0.005 0.000 0.208 95 L C 2.536 179.366 176.870 -0.066 0.000 1.077 95 L CA 1.020 55.825 54.840 -0.059 0.000 0.747 95 L CB -0.715 41.409 42.059 0.109 0.000 0.896 95 L HN 0.180 nan 8.230 nan 0.000 0.432 96 M N -0.147 119.452 119.600 -0.002 0.000 2.346 96 M HA -0.173 4.310 4.480 0.005 0.000 0.263 96 M C 2.104 178.373 176.300 -0.051 0.000 1.064 96 M CA 1.635 56.938 55.300 0.004 0.000 1.083 96 M CB -0.562 32.061 32.600 0.039 0.000 1.399 96 M HN 0.465 nan 8.290 nan 0.000 0.435 97 M N -3.584 115.949 119.600 -0.112 0.000 2.382 97 M HA 0.096 4.578 4.480 0.005 0.000 0.247 97 M C 1.389 177.586 176.300 -0.172 0.000 1.104 97 M CA 0.266 55.493 55.300 -0.121 0.000 1.030 97 M CB -0.060 32.478 32.600 -0.103 0.000 1.424 97 M HN -0.106 nan 8.290 nan 0.000 0.486 98 M N 1.658 121.118 119.600 -0.233 0.000 2.108 98 M HA -0.170 4.313 4.480 0.005 0.000 0.261 98 M C 1.510 177.817 176.300 0.010 0.000 1.066 98 M CA 1.934 57.125 55.300 -0.182 0.000 1.107 98 M CB -1.280 31.200 32.600 -0.200 0.000 1.356 98 M HN 0.479 nan 8.290 nan 0.000 0.406 99 D N 0.104 120.488 120.400 -0.027 0.000 2.097 99 D HA -0.214 4.429 4.640 0.005 0.000 0.195 99 D C 1.901 178.208 176.300 0.012 0.000 0.989 99 D CA 1.541 55.536 54.000 -0.007 0.000 0.827 99 D CB 0.077 40.863 40.800 -0.023 0.000 0.966 99 D HN 0.259 nan 8.370 nan 0.000 0.456 100 E N -0.335 119.855 120.200 -0.016 0.000 2.072 100 E HA -0.101 4.252 4.350 0.005 0.000 0.191 100 E C 2.106 178.691 176.600 -0.025 0.000 0.985 100 E CA 0.807 57.196 56.400 -0.018 0.000 0.801 100 E CB -0.347 29.338 29.700 -0.024 0.000 0.750 100 E HN 0.200 nan 8.360 nan 0.000 0.452 101 V N 0.390 120.266 119.914 -0.063 0.000 2.332 101 V HA -0.285 3.838 4.120 0.005 0.000 0.248 101 V C 1.955 177.928 176.094 -0.200 0.000 1.055 101 V CA 2.387 64.595 62.300 -0.154 0.000 1.038 101 V CB -0.678 30.920 31.823 -0.375 0.000 0.651 101 V HN 0.389 nan 8.190 nan 0.000 0.450 102 H N -0.639 118.340 119.070 -0.151 0.000 2.428 102 H HA 0.023 4.582 4.556 0.005 0.000 0.296 102 H C 2.117 177.404 175.328 -0.067 0.000 1.062 102 H CA 1.256 57.237 56.048 -0.110 0.000 1.350 102 H CB -0.235 29.477 29.762 -0.083 0.000 1.403 102 H HN 0.275 nan 8.280 nan 0.000 0.533 103 L N 0.198 121.453 121.223 0.053 0.000 2.131 103 L HA -0.199 4.143 4.340 0.005 0.000 0.210 103 L C 1.654 178.523 176.870 -0.001 0.000 1.092 103 L CA 1.266 56.119 54.840 0.021 0.000 0.759 103 L CB -0.290 41.775 42.059 0.010 0.000 0.903 103 L HN 0.408 nan 8.230 nan 0.000 0.435 104 Q N -0.271 119.518 119.800 -0.019 0.000 2.444 104 Q HA -0.002 4.341 4.340 0.005 0.000 0.206 104 Q C 1.960 177.938 176.000 -0.036 0.000 0.948 104 Q CA 0.408 56.197 55.803 -0.023 0.000 0.946 104 Q CB 0.175 28.901 28.738 -0.019 0.000 1.027 104 Q HN 0.569 nan 8.270 nan 0.000 0.513 105 L N -0.357 120.835 121.223 -0.052 0.000 2.552 105 L HA -0.023 4.319 4.340 0.005 0.000 0.227 105 L C 1.708 178.562 176.870 -0.026 0.000 1.146 105 L CA 0.628 55.431 54.840 -0.062 0.000 0.858 105 L CB -0.063 41.939 42.059 -0.095 0.000 0.969 105 L HN 0.158 nan 8.230 nan 0.000 0.451 106 T N -1.316 113.230 114.554 -0.013 0.000 2.939 106 T HA -0.084 4.269 4.350 0.005 0.000 0.254 106 T C 1.919 176.617 174.700 -0.004 0.000 1.041 106 T CA 0.414 62.513 62.100 -0.003 0.000 1.142 106 T CB 0.035 68.905 68.868 0.003 0.000 0.874 106 T HN 0.065 nan 8.240 nan 0.000 0.452 107 K N 0.610 121.006 120.400 -0.007 0.000 2.519 107 K HA 0.059 4.381 4.320 0.005 0.000 0.196 107 K C 1.374 177.970 176.600 -0.006 0.000 1.041 107 K CA 0.946 57.229 56.287 -0.006 0.000 0.954 107 K CB -0.065 32.431 32.500 -0.007 0.000 0.774 107 K HN 0.415 nan 8.250 nan 0.000 0.480 108 M N -1.116 118.479 119.600 -0.008 0.000 2.463 108 M HA 0.204 4.687 4.480 0.005 0.000 0.201 108 M C 0.533 176.831 176.300 -0.003 0.000 1.799 108 M CA -0.051 55.245 55.300 -0.007 0.000 1.094 108 M CB 0.464 33.057 32.600 -0.011 0.000 1.408 108 M HN -0.205 nan 8.290 nan 0.000 0.581 109 I N 3.447 124.013 120.570 -0.006 0.000 2.472 109 I HA -0.012 4.161 4.170 0.005 0.000 0.305 109 I C -0.033 176.086 176.117 0.004 0.000 1.196 109 I CA -0.088 61.212 61.300 0.001 0.000 1.613 109 I CB -0.561 37.439 38.000 -0.001 0.000 1.501 109 I HN 0.112 nan 8.210 nan 0.000 0.754 110 K N 4.672 125.075 120.400 0.005 0.000 2.441 110 K HA -0.060 4.263 4.320 0.005 0.000 0.273 110 K C 1.170 177.775 176.600 0.009 0.000 1.090 110 K CA 0.958 57.248 56.287 0.006 0.000 1.158 110 K CB 0.147 32.650 32.500 0.006 0.000 0.847 110 K HN 0.934 nan 8.250 nan 0.000 0.483 111 G N 1.369 110.174 108.800 0.009 0.000 2.175 111 G HA2 -0.283 3.680 3.960 0.005 0.000 0.244 111 G HA3 -0.283 3.680 3.960 0.005 0.000 0.244 111 G C 0.258 175.166 174.900 0.014 0.000 0.982 111 G CA 0.108 45.215 45.100 0.012 0.000 0.641 111 G HN 0.856 nan 8.290 nan 0.000 0.527 112 A N 0.533 123.361 122.820 0.013 0.000 2.388 112 A HA 0.745 5.067 4.320 0.005 0.000 0.257 112 A C 0.837 178.430 177.584 0.016 0.000 1.095 112 A CA 1.068 53.115 52.037 0.016 0.000 0.791 112 A CB 0.445 19.453 19.000 0.014 0.000 1.029 112 A HN 1.663 nan 8.150 nan 0.000 0.489 113 T N 1.250 115.815 114.554 0.018 0.000 3.317 113 T HA 0.536 4.889 4.350 0.005 0.000 0.361 113 T C -2.388 172.320 174.700 0.013 0.000 1.499 113 T CA -1.192 60.912 62.100 0.007 0.000 1.529 113 T CB 0.439 69.299 68.868 -0.014 0.000 0.997 113 T HN 0.555 nan 8.240 nan 0.000 0.624 114 P HA 0.395 nan 4.420 nan 0.000 0.274 114 P C -2.484 174.817 177.300 0.002 0.000 1.237 114 P CA -1.127 62.027 63.100 0.090 0.000 0.793 114 P CB 0.401 32.215 31.700 0.189 0.000 0.977 115 P HA 0.285 nan 4.420 nan 0.000 0.278 115 P C -0.313 176.883 177.300 -0.173 0.000 1.258 115 P CA -0.506 62.492 63.100 -0.169 0.000 0.811 115 P CB 0.874 32.460 31.700 -0.189 0.000 1.063 116 R N 1.202 121.584 120.500 -0.197 0.000 2.441 116 R HA 0.391 4.734 4.340 0.005 0.000 0.284 116 R C 0.298 176.511 176.300 -0.144 0.000 1.070 116 R CA -0.397 55.621 56.100 -0.136 0.000 1.047 116 R CB -0.063 30.177 30.300 -0.099 0.000 1.016 116 R HN 0.537 nan 8.270 nan 0.000 0.477 117 L N 3.414 124.586 121.223 -0.085 0.000 3.393 117 L HA 0.390 4.733 4.340 0.005 0.000 0.319 117 L C 0.146 177.023 176.870 0.012 0.000 1.309 117 L CA -0.265 54.565 54.840 -0.017 0.000 0.962 117 L CB 0.269 42.322 42.059 -0.009 0.000 1.391 117 L HN 0.448 nan 8.230 nan 0.000 0.607 118 I N 1.718 122.282 120.570 -0.011 0.000 2.906 118 I HA -0.023 4.150 4.170 0.005 0.000 0.302 118 I C 0.898 177.032 176.117 0.029 0.000 1.220 118 I CA 0.583 61.883 61.300 -0.001 0.000 1.441 118 I CB 0.433 38.425 38.000 -0.013 0.000 1.336 118 I HN 0.300 nan 8.210 nan 0.000 0.565 119 A N 7.495 130.333 122.820 0.031 0.000 2.380 119 A HA 0.893 5.216 4.320 0.005 0.000 0.315 119 A C -0.676 176.932 177.584 0.041 0.000 1.101 119 A CA -0.689 51.385 52.037 0.061 0.000 0.771 119 A CB 1.607 20.659 19.000 0.085 0.000 1.287 119 A HN 0.780 nan 8.150 nan 0.000 0.436 120 K N 0.602 121.041 120.400 0.064 0.000 2.557 120 K HA 0.586 4.908 4.320 0.005 0.000 0.261 120 K C -3.382 173.271 176.600 0.087 0.000 0.932 120 K CA -1.698 54.607 56.287 0.029 0.000 0.829 120 K CB 1.816 34.318 32.500 0.003 0.000 1.358 120 K HN 0.262 nan 8.250 nan 0.000 0.430 121 P HA -0.040 nan 4.420 nan 0.000 0.267 121 P C 0.227 177.611 177.300 0.139 0.000 1.205 121 P CA -0.533 62.676 63.100 0.182 0.000 0.765 121 P CB 0.916 32.518 31.700 -0.164 0.000 0.828 122 V N 0.116 120.147 119.914 0.194 0.000 3.398 122 V HA 0.783 4.906 4.120 0.005 0.000 0.298 122 V C 0.146 176.321 176.094 0.136 0.000 1.496 122 V CA 0.291 62.668 62.300 0.128 0.000 1.044 122 V CB -0.295 31.588 31.823 0.101 0.000 0.880 122 V HN 0.579 nan 8.190 nan 0.000 0.443 123 A N 1.098 124.031 122.820 0.188 0.000 2.515 123 A HA 0.553 4.876 4.320 0.005 0.000 0.292 123 A C 0.524 178.232 177.584 0.207 0.000 1.065 123 A CA -0.053 52.081 52.037 0.163 0.000 0.641 123 A CB 0.678 19.747 19.000 0.116 0.000 1.306 123 A HN 0.212 nan 8.150 nan 0.000 0.441 124 K N -0.443 120.048 120.400 0.151 0.000 2.148 124 K HA -0.094 4.229 4.320 0.005 0.000 0.204 124 K C -0.072 176.535 176.600 0.012 0.000 1.050 124 K CA 2.009 58.372 56.287 0.127 0.000 0.942 124 K CB -0.225 32.330 32.500 0.093 0.000 0.724 124 K HN 0.599 nan 8.250 nan 0.000 0.446 125 D N 0.242 120.664 120.400 0.037 0.000 2.891 125 D HA 0.439 5.082 4.640 0.005 0.000 0.312 125 D C -0.564 175.845 176.300 0.182 0.000 1.354 125 D CA -0.674 53.355 54.000 0.048 0.000 0.838 125 D CB 1.002 41.842 40.800 0.066 0.000 1.117 125 D HN 0.351 nan 8.370 nan 0.000 0.473 126 A N 0.320 123.245 122.820 0.174 0.000 2.597 126 A HA 0.706 5.029 4.320 0.005 0.000 0.292 126 A C -1.364 176.391 177.584 0.285 0.000 1.057 126 A CA -1.049 51.120 52.037 0.219 0.000 0.674 126 A CB 0.977 20.042 19.000 0.109 0.000 1.278 126 A HN 0.463 nan 8.150 nan 0.000 0.416 127 I N -2.434 118.292 120.570 0.259 0.000 3.095 127 I HA 0.812 4.985 4.170 0.005 0.000 0.310 127 I C -0.869 175.339 176.117 0.153 0.000 1.196 127 I CA -0.690 60.777 61.300 0.278 0.000 0.985 127 I CB 2.386 40.610 38.000 0.373 0.000 1.250 127 I HN 0.602 nan 8.210 nan 0.000 0.446 128 E N 3.795 124.076 120.200 0.135 0.000 2.165 128 E HA 0.515 4.868 4.350 0.005 0.000 0.266 128 E C -1.425 175.237 176.600 0.103 0.000 0.889 128 E CA -0.753 55.705 56.400 0.096 0.000 0.756 128 E CB 2.564 32.307 29.700 0.072 0.000 1.131 128 E HN 0.577 nan 8.360 nan 0.000 0.411 129 M N 2.934 122.610 119.600 0.126 0.000 2.393 129 M HA 0.296 4.778 4.480 0.005 0.000 0.316 129 M C -1.234 175.166 176.300 0.166 0.000 1.087 129 M CA -0.475 54.921 55.300 0.161 0.000 0.937 129 M CB 1.680 34.416 32.600 0.228 0.000 1.668 129 M HN 0.401 nan 8.290 nan 0.000 0.438 130 E N 3.738 123.988 120.200 0.084 0.000 2.155 130 E HA 0.181 4.534 4.350 0.005 0.000 0.264 130 E C -2.058 174.474 176.600 -0.114 0.000 0.886 130 E CA -0.634 55.762 56.400 -0.006 0.000 0.752 130 E CB 1.257 30.945 29.700 -0.020 0.000 1.133 130 E HN 0.685 nan 8.360 nan 0.000 0.414 131 Y N 4.819 124.827 120.300 -0.487 0.000 2.393 131 Y HA 0.356 4.909 4.550 0.004 0.000 0.338 131 Y C -1.336 174.381 175.900 -0.305 0.000 1.029 131 Y CA -0.212 57.491 58.100 -0.663 0.000 1.239 131 Y CB 0.706 38.353 38.460 -1.354 0.000 1.170 131 Y HN 0.220 nan 8.280 nan 0.000 0.515 132 V N 7.090 126.576 119.914 -0.712 0.000 2.419 132 V HA 0.462 4.584 4.120 0.005 0.000 0.287 132 V C -0.417 175.279 176.094 -0.663 0.000 1.017 132 V CA -0.271 61.708 62.300 -0.535 0.000 0.844 132 V CB 0.796 32.501 31.823 -0.198 0.000 1.011 132 V HN 0.884 nan 8.190 nan 0.000 0.429 133 S N 3.537 118.757 115.700 -0.800 0.000 2.973 133 S HA 0.681 5.154 4.470 0.005 0.000 0.317 133 S C -0.618 173.572 174.600 -0.685 0.000 1.196 133 S CA -0.262 57.526 58.200 -0.686 0.000 0.894 133 S CB 1.968 64.785 63.200 -0.637 0.000 1.292 133 S HN 0.784 nan 8.310 nan 0.000 0.614 134 K N 0.436 120.496 120.400 -0.567 0.000 2.895 134 K HA 0.446 4.768 4.320 0.005 0.000 0.200 134 K C 0.133 176.575 176.600 -0.264 0.000 1.133 134 K CA -0.460 55.528 56.287 -0.497 0.000 1.060 134 K CB 0.343 32.412 32.500 -0.717 0.000 0.735 134 K HN 0.379 nan 8.250 nan 0.000 0.451 135 R N 1.257 121.641 120.500 -0.195 0.000 2.517 135 R HA 0.146 4.488 4.340 0.005 0.000 0.265 135 R C -0.377 175.817 176.300 -0.177 0.000 0.921 135 R CA -0.353 55.660 56.100 -0.145 0.000 1.054 135 R CB 0.509 30.750 30.300 -0.097 0.000 1.340 135 R HN 0.209 nan 8.270 nan 0.000 0.551 136 K N 1.889 122.201 120.400 -0.147 0.000 4.007 136 K HA -0.163 4.160 4.320 0.005 0.000 0.279 136 K C -0.700 175.618 176.600 -0.470 0.000 0.919 136 K CA 0.596 56.678 56.287 -0.342 0.000 0.800 136 K CB -0.684 31.546 32.500 -0.449 0.000 1.572 136 K HN 0.216 nan 8.250 nan 0.000 0.443 137 M N 3.601 123.004 119.600 -0.330 0.000 3.234 137 M HA 0.126 4.609 4.480 0.005 0.000 0.211 137 M C 0.440 176.528 176.300 -0.354 0.000 1.149 137 M CA -0.528 54.506 55.300 -0.443 0.000 1.050 137 M CB 0.300 32.659 32.600 -0.401 0.000 1.281 137 M HN 0.294 nan 8.290 nan 0.000 0.574 138 Y N 0.331 120.462 120.300 -0.281 0.000 2.097 138 Y HA -0.278 4.274 4.550 0.004 0.000 0.282 138 Y C 2.115 177.989 175.900 -0.044 0.000 1.152 138 Y CA 0.600 58.588 58.100 -0.186 0.000 1.136 138 Y CB -0.028 38.393 38.460 -0.065 0.000 0.975 138 Y HN 0.513 nan 8.280 nan 0.000 0.498 139 D N -0.611 119.881 120.400 0.153 0.000 2.144 139 D HA -0.203 4.440 4.640 0.005 0.000 0.199 139 D C 1.778 178.197 176.300 0.198 0.000 0.984 139 D CA 1.305 55.405 54.000 0.168 0.000 0.834 139 D CB -0.333 40.588 40.800 0.202 0.000 0.955 139 D HN 0.339 nan 8.370 nan 0.000 0.465 140 Y N 1.011 121.316 120.300 0.009 0.000 2.133 140 Y HA -0.236 4.317 4.550 0.005 0.000 0.287 140 Y C 2.122 178.067 175.900 0.075 0.000 1.134 140 Y CA 1.060 59.192 58.100 0.054 0.000 1.133 140 Y CB -0.872 37.498 38.460 -0.150 0.000 0.987 140 Y HN -0.110 nan 8.280 nan 0.000 0.502 141 F N 0.459 120.279 119.950 -0.217 0.000 2.043 141 F HA -0.294 4.235 4.527 0.004 0.000 0.297 141 F C 2.035 177.738 175.800 -0.162 0.000 1.121 141 F CA 2.115 59.940 58.000 -0.291 0.000 1.199 141 F CB -0.889 37.834 39.000 -0.460 0.000 0.968 141 F HN 0.063 nan 8.300 nan 0.000 0.478 142 L N -0.056 121.053 121.223 -0.191 0.000 2.079 142 L HA -0.157 4.186 4.340 0.005 0.000 0.210 142 L C 2.782 179.542 176.870 -0.185 0.000 1.081 142 L CA 1.285 55.974 54.840 -0.252 0.000 0.752 142 L CB -1.618 40.416 42.059 -0.041 0.000 0.896 142 L HN 0.404 nan 8.230 nan 0.000 0.433 143 G N 0.056 108.805 108.800 -0.086 0.000 2.408 143 G HA2 -0.176 3.787 3.960 0.005 0.000 0.217 143 G HA3 -0.176 3.787 3.960 0.005 0.000 0.217 143 G C 1.639 176.501 174.900 -0.063 0.000 1.150 143 G CA 0.355 45.440 45.100 -0.025 0.000 0.776 143 G HN 0.222 nan 8.290 nan 0.000 0.542 144 L N 0.502 121.630 121.223 -0.159 0.000 2.083 144 L HA -0.049 4.294 4.340 0.005 0.000 0.209 144 L C 2.742 179.592 176.870 -0.033 0.000 1.083 144 L CA 0.363 55.151 54.840 -0.087 0.000 0.752 144 L CB -0.275 41.689 42.059 -0.158 0.000 0.899 144 L HN 0.120 nan 8.230 nan 0.000 0.433 145 I N 0.008 120.468 120.570 -0.183 0.000 2.179 145 I HA -0.246 3.927 4.170 0.005 0.000 0.242 145 I C 2.437 178.537 176.117 -0.029 0.000 1.088 145 I CA 1.600 62.816 61.300 -0.140 0.000 1.357 145 I CB -0.965 36.848 38.000 -0.311 0.000 1.051 145 I HN 0.370 nan 8.210 nan 0.000 0.409 146 E N 0.667 120.840 120.200 -0.045 0.000 2.110 146 E HA -0.148 4.204 4.350 0.005 0.000 0.193 146 E C 2.287 178.922 176.600 0.058 0.000 0.988 146 E CA 1.190 57.590 56.400 0.001 0.000 0.804 146 E CB -0.366 29.328 29.700 -0.009 0.000 0.745 146 E HN 0.562 nan 8.360 nan 0.000 0.458 147 G N 0.573 109.418 108.800 0.075 0.000 2.422 147 G HA2 -0.224 3.739 3.960 0.005 0.000 0.218 147 G HA3 -0.224 3.739 3.960 0.005 0.000 0.218 147 G C 1.667 176.688 174.900 0.200 0.000 1.140 147 G CA 0.687 45.856 45.100 0.116 0.000 0.775 147 G HN 0.136 nan 8.290 nan 0.000 0.545 148 S N 0.446 116.298 115.700 0.254 0.000 2.368 148 S HA -0.116 4.357 4.470 0.005 0.000 0.224 148 S C 2.570 177.441 174.600 0.451 0.000 1.029 148 S CA 1.318 59.763 58.200 0.409 0.000 0.988 148 S CB -0.283 63.216 63.200 0.498 0.000 0.838 148 S HN 0.455 nan 8.310 nan 0.000 0.462 149 S N 1.564 117.429 115.700 0.274 0.000 2.359 149 S HA -0.165 4.308 4.470 0.005 0.000 0.224 149 S C 1.938 176.658 174.600 0.200 0.000 1.035 149 S CA 1.550 59.880 58.200 0.216 0.000 1.018 149 S CB -0.325 62.932 63.200 0.094 0.000 0.876 149 S HN 0.477 nan 8.310 nan 0.000 0.448 150 K N -0.708 119.784 120.400 0.153 0.000 2.026 150 K HA -0.140 4.183 4.320 0.005 0.000 0.208 150 K C 2.010 178.662 176.600 0.086 0.000 1.048 150 K CA 1.681 58.027 56.287 0.099 0.000 0.929 150 K CB -0.461 32.085 32.500 0.076 0.000 0.713 150 K HN 0.481 nan 8.250 nan 0.000 0.439 151 F N 0.550 120.487 119.950 -0.022 0.000 2.102 151 F HA -0.147 4.382 4.527 0.004 0.000 0.298 151 F C 1.489 177.146 175.800 -0.238 0.000 1.105 151 F CA 1.525 59.415 58.000 -0.182 0.000 1.239 151 F CB -0.204 38.610 39.000 -0.310 0.000 0.991 151 F HN -0.031 nan 8.300 nan 0.000 0.474 152 F N 0.634 120.632 119.950 0.079 0.000 2.811 152 F HA 0.132 4.661 4.527 0.003 0.000 0.301 152 F C 1.028 176.809 175.800 -0.032 0.000 1.151 152 F CA 0.377 58.381 58.000 0.006 0.000 1.412 152 F CB -0.494 38.586 39.000 0.133 0.000 1.113 152 F HN -0.154 nan 8.300 nan 0.000 0.579 153 K N 0.878 121.333 120.400 0.091 0.000 3.071 153 K HA -0.239 4.084 4.320 0.005 0.000 0.265 153 K C -0.758 175.899 176.600 0.096 0.000 1.060 153 K CA 0.648 56.965 56.287 0.050 0.000 0.767 153 K CB -1.861 30.630 32.500 -0.015 0.000 1.241 153 K HN 0.450 nan 8.250 nan 0.000 0.486 154 E N 1.206 121.497 120.200 0.151 0.000 2.182 154 E HA 0.159 4.512 4.350 0.005 0.000 0.258 154 E C -0.639 176.031 176.600 0.117 0.000 0.879 154 E CA -0.769 55.718 56.400 0.145 0.000 0.754 154 E CB 1.519 31.337 29.700 0.197 0.000 1.162 154 E HN 0.077 nan 8.360 nan 0.000 0.419 155 E N 3.313 123.559 120.200 0.077 0.000 2.414 155 E HA 0.174 4.527 4.350 0.005 0.000 0.263 155 E C -0.566 176.038 176.600 0.005 0.000 1.000 155 E CA 0.199 56.621 56.400 0.036 0.000 0.914 155 E CB 0.406 30.121 29.700 0.026 0.000 0.948 155 E HN 0.495 nan 8.360 nan 0.000 0.444 156 I N -0.564 119.971 120.570 -0.059 0.000 3.102 156 I HA 0.611 4.784 4.170 0.005 0.000 0.310 156 I C -1.052 174.981 176.117 -0.140 0.000 1.246 156 I CA -1.047 60.148 61.300 -0.175 0.000 0.979 156 I CB 2.331 40.130 38.000 -0.335 0.000 1.267 156 I HN 0.431 nan 8.210 nan 0.000 0.451 157 S N 2.276 117.874 115.700 -0.171 0.000 2.502 157 S HA 0.828 5.301 4.470 0.005 0.000 0.304 157 S C -0.857 173.665 174.600 -0.129 0.000 1.097 157 S CA -0.614 57.518 58.200 -0.113 0.000 1.045 157 S CB 1.716 64.869 63.200 -0.078 0.000 1.019 157 S HN 0.580 nan 8.310 nan 0.000 0.481 158 V N 3.304 123.162 119.914 -0.094 0.000 2.444 158 V HA 0.587 4.710 4.120 0.005 0.000 0.294 158 V C -0.415 175.649 176.094 -0.050 0.000 1.022 158 V CA -0.611 61.638 62.300 -0.085 0.000 0.850 158 V CB 1.139 32.906 31.823 -0.093 0.000 0.992 158 V HN 1.062 nan 8.190 nan 0.000 0.426 159 E N 2.716 122.894 120.200 -0.036 0.000 2.248 159 E HA 0.588 4.941 4.350 0.005 0.000 0.267 159 E C -0.694 175.900 176.600 -0.010 0.000 0.877 159 E CA -0.839 55.549 56.400 -0.020 0.000 0.759 159 E CB 2.396 32.087 29.700 -0.017 0.000 1.182 159 E HN 0.643 nan 8.360 nan 0.000 0.418 160 E N 2.741 122.936 120.200 -0.010 0.000 2.290 160 E HA 0.064 4.417 4.350 0.005 0.000 0.277 160 E C 0.061 176.655 176.600 -0.010 0.000 1.035 160 E CA -0.300 56.094 56.400 -0.010 0.000 0.873 160 E CB 1.167 30.851 29.700 -0.027 0.000 1.029 160 E HN 0.557 nan 8.360 nan 0.000 0.419 161 V N 4.364 124.274 119.914 -0.005 0.000 2.374 161 V HA -0.016 4.107 4.120 0.005 0.000 0.241 161 V C 0.517 176.602 176.094 -0.014 0.000 1.034 161 V CA 1.563 63.861 62.300 -0.004 0.000 1.037 161 V CB -0.542 31.284 31.823 0.006 0.000 0.682 161 V HN 0.875 nan 8.190 nan 0.000 0.463 162 E N 0.369 120.553 120.200 -0.027 0.000 2.409 162 E HA 0.547 4.900 4.350 0.005 0.000 0.280 162 E C -1.130 175.427 176.600 -0.071 0.000 1.079 162 E CA -1.096 55.281 56.400 -0.038 0.000 0.840 162 E CB 1.737 31.424 29.700 -0.021 0.000 1.309 162 E HN 0.402 nan 8.360 nan 0.000 0.447 163 R N 0.463 120.917 120.500 -0.078 0.000 2.774 163 R HA 0.910 5.253 4.340 0.005 0.000 0.272 163 R C -0.747 175.540 176.300 -0.021 0.000 1.000 163 R CA -0.665 55.364 56.100 -0.118 0.000 0.906 163 R CB 2.228 32.361 30.300 -0.278 0.000 1.227 163 R HN 0.799 nan 8.270 nan 0.000 0.468 164 G N 0.523 109.349 108.800 0.043 0.000 2.523 164 G HA2 0.444 4.406 3.960 0.005 0.000 0.291 164 G HA3 0.444 4.406 3.960 0.005 0.000 0.291 164 G C -1.854 173.123 174.900 0.129 0.000 1.450 164 G CA -0.857 44.290 45.100 0.078 0.000 0.790 164 G HN 0.536 nan 8.290 nan 0.000 0.496 165 E N -0.103 120.157 120.200 0.100 0.000 2.275 165 E HA 0.575 4.928 4.350 0.005 0.000 0.270 165 E C -1.103 175.539 176.600 0.069 0.000 0.882 165 E CA -0.843 55.615 56.400 0.096 0.000 0.758 165 E CB 3.011 32.762 29.700 0.084 0.000 1.195 165 E HN 0.473 nan 8.360 nan 0.000 0.419 166 K N 2.712 123.158 120.400 0.077 0.000 2.589 166 K HA 0.146 4.469 4.320 0.005 0.000 0.253 166 K C -1.441 175.198 176.600 0.064 0.000 0.974 166 K CA -0.435 55.882 56.287 0.051 0.000 0.835 166 K CB 0.943 33.457 32.500 0.024 0.000 1.272 166 K HN 0.468 nan 8.250 nan 0.000 0.444 167 D N 3.159 123.588 120.400 0.049 0.000 2.800 167 D HA -0.196 4.447 4.640 0.005 0.000 0.232 167 D C 0.755 177.147 176.300 0.153 0.000 1.137 167 D CA 2.105 56.138 54.000 0.054 0.000 0.718 167 D CB -1.266 39.523 40.800 -0.018 0.000 1.084 167 D HN 1.095 nan 8.370 nan 0.000 0.432 168 G N -1.195 107.686 108.800 0.135 0.000 2.498 168 G HA2 -0.369 3.594 3.960 0.005 0.000 0.229 168 G HA3 -0.369 3.594 3.960 0.005 0.000 0.229 168 G C 0.323 175.310 174.900 0.145 0.000 1.156 168 G CA 0.092 45.273 45.100 0.134 0.000 0.680 168 G HN 0.344 nan 8.290 nan 0.000 0.512 169 F N 3.035 122.959 119.950 -0.045 0.000 2.538 169 F HA 0.551 5.080 4.527 0.004 0.000 0.371 169 F C 1.097 176.868 175.800 -0.047 0.000 1.087 169 F CA 0.170 58.131 58.000 -0.065 0.000 1.250 169 F CB 1.244 40.200 39.000 -0.073 0.000 1.110 169 F HN 0.091 nan 8.300 nan 0.000 0.570 170 S N 4.429 120.137 115.700 0.014 0.000 2.608 170 S HA 0.788 5.261 4.470 0.005 0.000 0.291 170 S C -0.276 174.366 174.600 0.071 0.000 1.146 170 S CA -0.902 57.352 58.200 0.090 0.000 1.043 170 S CB 1.693 64.945 63.200 0.087 0.000 1.037 170 S HN 0.486 nan 8.310 nan 0.000 0.520 171 R N 1.050 121.651 120.500 0.169 0.000 2.673 171 R HA 0.622 4.965 4.340 0.005 0.000 0.281 171 R C -1.643 174.683 176.300 0.044 0.000 0.991 171 R CA -0.652 55.486 56.100 0.062 0.000 0.896 171 R CB 1.815 32.124 30.300 0.015 0.000 1.201 171 R HN 0.510 nan 8.270 nan 0.000 0.457 172 L N 2.418 123.628 121.223 -0.022 0.000 2.541 172 L HA 0.433 4.776 4.340 0.005 0.000 0.266 172 L C -1.416 175.404 176.870 -0.083 0.000 0.966 172 L CA -0.546 54.193 54.840 -0.168 0.000 0.871 172 L CB 1.558 43.410 42.059 -0.346 0.000 1.232 172 L HN 0.564 nan 8.230 nan 0.000 0.408 173 K N 4.868 125.244 120.400 -0.041 0.000 2.206 173 K HA 0.710 5.032 4.320 0.005 0.000 0.264 173 K C -1.071 175.560 176.600 0.051 0.000 0.967 173 K CA -0.590 55.709 56.287 0.019 0.000 0.844 173 K CB 1.712 34.215 32.500 0.006 0.000 1.099 173 K HN 0.451 nan 8.250 nan 0.000 0.441 174 V N 0.844 120.823 119.914 0.109 0.000 2.960 174 V HA 0.629 4.752 4.120 0.005 0.000 0.315 174 V C -0.873 175.254 176.094 0.055 0.000 1.087 174 V CA -1.221 61.129 62.300 0.083 0.000 0.982 174 V CB 1.702 33.594 31.823 0.115 0.000 1.039 174 V HN 0.881 nan 8.190 nan 0.000 0.437 175 R N 2.357 122.869 120.500 0.020 0.000 2.275 175 R HA 0.653 4.996 4.340 0.005 0.000 0.326 175 R C -1.379 174.898 176.300 -0.038 0.000 0.973 175 R CA -0.606 55.499 56.100 0.009 0.000 0.854 175 R CB 0.954 31.260 30.300 0.009 0.000 1.156 175 R HN 0.881 nan 8.270 nan 0.000 0.487 176 I N 4.607 125.138 120.570 -0.064 0.000 2.312 176 I HA 0.263 4.436 4.170 0.005 0.000 0.290 176 I C -0.028 175.919 176.117 -0.284 0.000 1.008 176 I CA -0.454 60.722 61.300 -0.206 0.000 1.226 176 I CB 1.463 39.306 38.000 -0.262 0.000 1.371 176 I HN 0.405 nan 8.210 nan 0.000 0.468 177 K N 6.844 127.065 120.400 -0.298 0.000 2.244 177 K HA 0.547 4.870 4.320 0.005 0.000 0.260 177 K C -1.175 175.235 176.600 -0.316 0.000 0.951 177 K CA -0.514 55.651 56.287 -0.203 0.000 0.826 177 K CB 1.137 33.597 32.500 -0.067 0.000 1.108 177 K HN 0.234 nan 8.250 nan 0.000 0.433 178 F N 2.367 122.276 119.950 -0.069 0.000 2.380 178 F HA 0.293 4.823 4.527 0.005 0.000 0.321 178 F C 1.680 177.449 175.800 -0.053 0.000 1.103 178 F CA -0.592 57.366 58.000 -0.070 0.000 1.067 178 F CB 0.951 39.881 39.000 -0.116 0.000 1.265 178 F HN 0.558 nan 8.300 nan 0.000 0.517 179 K N 0.246 120.737 120.400 0.151 0.000 2.186 179 K HA 0.066 4.389 4.320 0.005 0.000 0.202 179 K C -0.401 176.238 176.600 0.065 0.000 1.052 179 K CA 0.655 56.988 56.287 0.077 0.000 0.965 179 K CB -0.051 32.482 32.500 0.055 0.000 0.746 179 K HN 0.656 nan 8.250 nan 0.000 0.457 180 N N 2.055 120.797 118.700 0.070 0.000 2.469 180 N HA 0.221 4.964 4.740 0.005 0.000 0.253 180 N C -2.738 172.747 175.510 -0.041 0.000 0.970 180 N CA -1.840 51.217 53.050 0.012 0.000 0.940 180 N CB 1.733 40.215 38.487 -0.007 0.000 1.128 180 N HN -0.111 nan 8.380 nan 0.000 0.503 181 P HA -0.070 nan 4.420 nan 0.000 0.256 181 P C 0.095 177.293 177.300 -0.169 0.000 1.173 181 P CA 0.318 63.368 63.100 -0.084 0.000 0.768 181 P CB 0.628 32.314 31.700 -0.024 0.000 0.758 182 V N 4.610 124.298 119.914 -0.375 0.000 3.177 182 V HA 0.258 4.381 4.120 0.005 0.000 0.342 182 V C 0.299 176.192 176.094 -0.335 0.000 1.379 182 V CA 0.358 62.381 62.300 -0.462 0.000 1.191 182 V CB -1.130 30.223 31.823 -0.784 0.000 1.167 182 V HN 0.467 nan 8.190 nan 0.000 0.471 183 F N 0.440 120.344 119.950 -0.076 0.000 2.782 183 F HA 0.893 5.422 4.527 0.004 0.000 0.366 183 F C 0.511 176.307 175.800 -0.006 0.000 1.171 183 F CA -0.350 57.617 58.000 -0.054 0.000 1.064 183 F CB 1.829 40.802 39.000 -0.045 0.000 1.449 183 F HN -0.036 nan 8.300 nan 0.000 0.520 184 E N -0.576 119.766 120.200 0.236 0.000 2.650 184 E HA 0.206 4.558 4.350 0.005 0.000 0.297 184 E C -2.128 174.550 176.600 0.131 0.000 1.131 184 E CA -0.904 55.608 56.400 0.185 0.000 0.913 184 E CB -0.104 29.675 29.700 0.132 0.000 1.181 184 E HN 0.527 nan 8.360 nan 0.000 0.440 185 Y N 1.085 121.395 120.300 0.017 0.000 2.525 185 Y HA 0.447 4.999 4.550 0.005 0.000 0.337 185 Y C 1.308 177.203 175.900 -0.008 0.000 1.248 185 Y CA 1.190 59.287 58.100 -0.006 0.000 1.882 185 Y CB -0.234 38.225 38.460 -0.002 0.000 1.811 185 Y HN 0.804 nan 8.280 nan 0.000 0.434 186 K N 1.495 121.914 120.400 0.031 0.000 2.263 186 K HA 0.711 5.034 4.320 0.005 0.000 0.272 186 K C 0.406 176.999 176.600 -0.011 0.000 1.033 186 K CA -0.325 55.975 56.287 0.021 0.000 0.884 186 K CB 0.098 32.602 32.500 0.008 0.000 1.107 186 K HN 0.567 nan 8.250 nan 0.000 0.460 187 K N 0.000 120.407 120.400 0.011 0.000 2.780 187 K HA 0.000 4.323 4.320 0.005 0.000 0.191 187 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 187 K CB 0.000 32.508 32.500 0.014 0.000 1.064 187 K HN 0.000 nan 8.250 nan 0.000 0.543