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 3hx2_1_R DATA FIRST_RESID 1 DATA SEQUENCE MSSQIRQNYS TDVEAAVNSL VNLYLQASYT YLSLGFYFDR DDVALEGVSH DATA SEQUENCE FFRELAEEKR EGYERLLKMQ NQRGGRALFQ DIKKPAEDEW GKTPDAMKAA DATA SEQUENCE MALEKKLNQA LLDLHALGSA RTDPHLCDFL ETHFLDEEVK LIKKMGDHLT DATA SEQUENCE NLHRLGGPEA GLGE 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 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 S N 1.075 116.773 115.700 -0.004 0.000 2.548 2 S HA 0.434 4.903 4.470 -0.002 0.000 0.277 2 S C 0.249 174.850 174.600 0.001 0.000 1.315 2 S CA 0.018 58.218 58.200 -0.000 0.000 1.050 2 S CB 1.271 64.471 63.200 -0.000 0.000 0.918 2 S HN 0.594 nan 8.310 nan 0.000 0.497 3 S N 2.271 117.974 115.700 0.005 0.000 2.549 3 S HA 0.029 4.498 4.470 -0.002 0.000 0.283 3 S C 1.523 176.121 174.600 -0.003 0.000 1.320 3 S CA -0.241 57.960 58.200 0.002 0.000 1.058 3 S CB 0.552 63.754 63.200 0.003 0.000 0.882 3 S HN 0.869 nan 8.310 nan 0.000 0.498 4 Q N 4.331 124.128 119.800 -0.006 0.000 2.443 4 Q HA -0.147 4.191 4.340 -0.002 0.000 0.213 4 Q C 1.280 177.273 176.000 -0.012 0.000 0.982 4 Q CA 1.920 57.718 55.803 -0.007 0.000 0.894 4 Q CB -0.448 28.286 28.738 -0.007 0.000 0.947 4 Q HN 0.948 nan 8.270 nan 0.000 0.480 5 I N -3.211 117.348 120.570 -0.018 0.000 4.139 5 I HA 0.261 4.430 4.170 -0.002 0.000 0.320 5 I C 0.935 177.031 176.117 -0.035 0.000 1.290 5 I CA -0.727 60.555 61.300 -0.030 0.000 1.253 5 I CB 0.063 38.037 38.000 -0.044 0.000 1.122 5 I HN -0.118 nan 8.210 nan 0.000 0.421 6 R N 2.990 123.477 120.500 -0.020 0.000 2.523 6 R HA 0.015 4.354 4.340 -0.002 0.000 0.281 6 R C -0.348 175.954 176.300 0.004 0.000 0.969 6 R CA 0.896 56.996 56.100 0.001 0.000 1.093 6 R CB 0.244 30.568 30.300 0.039 0.000 0.917 6 R HN 0.600 nan 8.270 nan 0.000 0.408 7 Q N 3.280 123.085 119.800 0.009 0.000 2.378 7 Q HA 0.049 4.388 4.340 -0.002 0.000 0.262 7 Q C -0.905 175.114 176.000 0.030 0.000 0.978 7 Q CA -0.593 55.216 55.803 0.009 0.000 0.918 7 Q CB 1.193 29.924 28.738 -0.012 0.000 1.415 7 Q HN 0.770 nan 8.270 nan 0.000 0.409 8 N N 1.776 120.499 118.700 0.039 0.000 2.678 8 N HA -0.264 4.474 4.740 -0.002 0.000 0.249 8 N C -1.921 173.656 175.510 0.112 0.000 1.119 8 N CA 1.140 54.221 53.050 0.051 0.000 0.718 8 N CB -0.771 37.739 38.487 0.038 0.000 1.060 8 N HN 0.546 nan 8.380 nan 0.000 0.552 9 Y N 0.982 121.248 120.300 -0.056 0.000 2.593 9 Y HA 0.422 4.971 4.550 -0.002 0.000 0.331 9 Y C 0.163 176.031 175.900 -0.054 0.000 0.986 9 Y CA -1.159 56.901 58.100 -0.066 0.000 1.262 9 Y CB 0.029 38.436 38.460 -0.089 0.000 1.098 9 Y HN 0.214 nan 8.280 nan 0.000 0.506 10 S N 1.764 117.326 115.700 -0.231 0.000 2.562 10 S HA 0.013 4.482 4.470 -0.002 0.000 0.281 10 S C 1.377 175.740 174.600 -0.394 0.000 1.333 10 S CA 0.094 58.146 58.200 -0.246 0.000 1.052 10 S CB 1.012 64.117 63.200 -0.157 0.000 0.884 10 S HN 0.793 nan 8.310 nan 0.000 0.506 11 T N -0.396 114.007 114.554 -0.252 0.000 2.929 11 T HA -0.117 4.232 4.350 -0.002 0.000 0.271 11 T C 0.852 175.424 174.700 -0.213 0.000 1.085 11 T CA 1.483 63.446 62.100 -0.229 0.000 1.125 11 T CB -0.631 68.157 68.868 -0.133 0.000 0.874 11 T HN 0.638 nan 8.240 nan 0.000 0.494 12 D N 0.891 121.179 120.400 -0.187 0.000 2.117 12 D HA 0.006 4.644 4.640 -0.002 0.000 0.198 12 D C 2.237 178.438 176.300 -0.164 0.000 0.982 12 D CA 0.685 54.600 54.000 -0.141 0.000 0.828 12 D CB -0.327 40.410 40.800 -0.105 0.000 0.967 12 D HN 0.297 nan 8.370 nan 0.000 0.464 13 V N 0.688 120.458 119.914 -0.240 0.000 2.270 13 V HA -0.220 3.899 4.120 -0.002 0.000 0.245 13 V C 2.368 178.300 176.094 -0.269 0.000 1.043 13 V CA 1.837 63.995 62.300 -0.237 0.000 1.014 13 V CB -0.539 31.111 31.823 -0.289 0.000 0.645 13 V HN 0.254 nan 8.190 nan 0.000 0.447 14 E N 0.442 120.339 120.200 -0.505 0.000 2.108 14 E HA -0.328 4.021 4.350 -0.002 0.000 0.203 14 E C 2.115 178.629 176.600 -0.143 0.000 1.022 14 E CA 1.976 58.181 56.400 -0.325 0.000 0.823 14 E CB -0.264 29.227 29.700 -0.348 0.000 0.744 14 E HN 0.568 nan 8.360 nan 0.000 0.456 15 A N 0.793 123.527 122.820 -0.145 0.000 1.929 15 A HA 0.035 4.354 4.320 -0.002 0.000 0.216 15 A C 2.360 179.903 177.584 -0.068 0.000 1.176 15 A CA 1.570 53.550 52.037 -0.095 0.000 0.628 15 A CB -0.603 18.344 19.000 -0.088 0.000 0.816 15 A HN 0.431 nan 8.150 nan 0.000 0.444 16 A N -0.705 122.076 122.820 -0.066 0.000 2.015 16 A HA 0.123 4.442 4.320 -0.002 0.000 0.219 16 A C 2.156 179.732 177.584 -0.013 0.000 1.163 16 A CA 1.506 53.523 52.037 -0.033 0.000 0.646 16 A CB -0.588 18.394 19.000 -0.030 0.000 0.806 16 A HN 0.305 nan 8.150 nan 0.000 0.448 17 V N 0.753 120.656 119.914 -0.018 0.000 2.283 17 V HA -0.210 3.909 4.120 -0.002 0.000 0.243 17 V C 2.229 178.320 176.094 -0.004 0.000 1.039 17 V CA 1.978 64.281 62.300 0.005 0.000 1.016 17 V CB -0.810 31.032 31.823 0.031 0.000 0.650 17 V HN 0.538 nan 8.190 nan 0.000 0.449 18 N N 0.047 118.721 118.700 -0.044 0.000 2.192 18 N HA -0.166 4.573 4.740 -0.002 0.000 0.188 18 N C 2.104 177.586 175.510 -0.047 0.000 1.013 18 N CA 1.795 54.791 53.050 -0.091 0.000 0.863 18 N CB -0.322 38.083 38.487 -0.136 0.000 0.990 18 N HN 0.488 nan 8.380 nan 0.000 0.430 19 S N 0.380 116.068 115.700 -0.019 0.000 2.357 19 S HA -0.017 4.452 4.470 -0.002 0.000 0.221 19 S C 1.863 176.490 174.600 0.047 0.000 1.031 19 S CA 0.300 58.503 58.200 0.005 0.000 0.982 19 S CB -0.238 62.961 63.200 -0.001 0.000 0.853 19 S HN 0.166 nan 8.310 nan 0.000 0.458 20 L N 2.012 123.276 121.223 0.068 0.000 2.046 20 L HA 0.020 4.359 4.340 -0.002 0.000 0.208 20 L C 2.364 179.379 176.870 0.242 0.000 1.077 20 L CA 1.540 56.466 54.840 0.144 0.000 0.747 20 L CB -0.908 41.229 42.059 0.130 0.000 0.896 20 L HN 0.232 nan 8.230 nan 0.000 0.432 21 V N 0.128 120.145 119.914 0.171 0.000 2.282 21 V HA -0.360 3.759 4.120 -0.002 0.000 0.249 21 V C 2.515 178.710 176.094 0.169 0.000 1.057 21 V CA 2.203 64.623 62.300 0.199 0.000 1.032 21 V CB -0.900 30.986 31.823 0.104 0.000 0.645 21 V HN 0.622 nan 8.190 nan 0.000 0.447 22 N N -0.196 118.565 118.700 0.102 0.000 2.244 22 N HA -0.141 4.598 4.740 -0.002 0.000 0.183 22 N C 1.813 177.376 175.510 0.088 0.000 1.016 22 N CA 1.207 54.302 53.050 0.074 0.000 0.866 22 N CB -0.037 38.481 38.487 0.052 0.000 0.980 22 N HN 0.380 nan 8.380 nan 0.000 0.430 23 L N 0.421 121.706 121.223 0.103 0.000 2.093 23 L HA -0.091 4.247 4.340 -0.002 0.000 0.208 23 L C 1.690 178.588 176.870 0.047 0.000 1.085 23 L CA 1.466 56.339 54.840 0.054 0.000 0.755 23 L CB -0.787 41.285 42.059 0.021 0.000 0.904 23 L HN 0.155 nan 8.230 nan 0.000 0.435 24 Y N -1.280 119.106 120.300 0.142 0.000 2.243 24 Y HA -0.144 4.404 4.550 -0.002 0.000 0.293 24 Y C 2.357 178.407 175.900 0.251 0.000 1.124 24 Y CA 1.388 59.633 58.100 0.241 0.000 1.159 24 Y CB -0.136 38.539 38.460 0.358 0.000 1.008 24 Y HN 0.068 nan 8.280 nan 0.000 0.527 25 L N -0.141 121.225 121.223 0.239 0.000 2.079 25 L HA -0.312 4.027 4.340 -0.002 0.000 0.210 25 L C 2.507 179.450 176.870 0.122 0.000 1.081 25 L CA 1.748 56.593 54.840 0.009 0.000 0.752 25 L CB -0.387 41.548 42.059 -0.207 0.000 0.896 25 L HN 0.301 nan 8.230 nan 0.000 0.433 26 Q N -0.906 118.968 119.800 0.123 0.000 2.245 26 Q HA -0.144 4.195 4.340 -0.002 0.000 0.201 26 Q C 2.198 178.271 176.000 0.122 0.000 0.955 26 Q CA 1.117 57.005 55.803 0.141 0.000 0.870 26 Q CB 0.073 28.862 28.738 0.086 0.000 0.945 26 Q HN 0.549 nan 8.270 nan 0.000 0.461 27 A N 0.032 122.904 122.820 0.088 0.000 1.872 27 A HA -0.145 4.173 4.320 -0.002 0.000 0.214 27 A C 2.128 179.778 177.584 0.110 0.000 1.187 27 A CA 1.495 53.529 52.037 -0.005 0.000 0.614 27 A CB -0.934 18.061 19.000 -0.008 0.000 0.826 27 A HN 0.440 nan 8.150 nan 0.000 0.442 28 S N -1.639 114.242 115.700 0.300 0.000 2.374 28 S HA -0.245 4.224 4.470 -0.002 0.000 0.227 28 S C 1.976 176.789 174.600 0.355 0.000 1.037 28 S CA 1.951 60.379 58.200 0.379 0.000 1.024 28 S CB -0.580 62.891 63.200 0.452 0.000 0.861 28 S HN 0.579 nan 8.310 nan 0.000 0.456 29 Y N 2.370 122.752 120.300 0.137 0.000 2.200 29 Y HA -0.008 4.541 4.550 -0.002 0.000 0.290 29 Y C 2.722 178.665 175.900 0.072 0.000 1.137 29 Y CA 1.698 59.861 58.100 0.105 0.000 1.163 29 Y CB -1.274 37.230 38.460 0.073 0.000 0.988 29 Y HN 0.318 nan 8.280 nan 0.000 0.518 30 T N 0.035 114.632 114.554 0.071 0.000 2.652 30 T HA -0.241 4.108 4.350 -0.002 0.000 0.267 30 T C 1.666 176.227 174.700 -0.231 0.000 1.039 30 T CA 2.003 64.012 62.100 -0.151 0.000 1.153 30 T CB -0.700 67.967 68.868 -0.334 0.000 0.863 30 T HN 0.279 nan 8.240 nan 0.000 0.428 31 Y N 0.970 121.230 120.300 -0.066 0.000 2.165 31 Y HA -0.022 4.527 4.550 -0.001 0.000 0.286 31 Y C 2.228 178.148 175.900 0.032 0.000 1.155 31 Y CA 0.090 58.134 58.100 -0.093 0.000 1.164 31 Y CB -1.049 37.414 38.460 0.006 0.000 0.978 31 Y HN 0.111 nan 8.280 nan 0.000 0.513 32 L N -0.864 120.548 121.223 0.315 0.000 2.042 32 L HA -0.213 4.125 4.340 -0.002 0.000 0.210 32 L C 2.557 179.661 176.870 0.391 0.000 1.076 32 L CA 2.215 57.286 54.840 0.386 0.000 0.749 32 L CB -1.017 41.300 42.059 0.430 0.000 0.893 32 L HN 0.177 nan 8.230 nan 0.000 0.432 33 S N -1.182 114.661 115.700 0.239 0.000 2.371 33 S HA -0.105 4.364 4.470 -0.002 0.000 0.224 33 S C 2.029 176.766 174.600 0.228 0.000 1.029 33 S CA 1.253 59.605 58.200 0.254 0.000 0.978 33 S CB -0.361 62.975 63.200 0.226 0.000 0.833 33 S HN 0.498 nan 8.310 nan 0.000 0.466 34 L N 0.841 121.975 121.223 -0.149 0.000 2.093 34 L HA 0.017 4.356 4.340 -0.002 0.000 0.208 34 L C 2.663 179.649 176.870 0.194 0.000 1.085 34 L CA 1.116 55.679 54.840 -0.461 0.000 0.755 34 L CB -0.883 40.550 42.059 -1.043 0.000 0.904 34 L HN 0.483 nan 8.230 nan 0.000 0.435 35 G N -0.286 108.683 108.800 0.281 0.000 2.484 35 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.215 35 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.215 35 G C 1.215 176.247 174.900 0.219 0.000 1.219 35 G CA 0.476 45.754 45.100 0.297 0.000 0.791 35 G HN 0.241 nan 8.290 nan 0.000 0.550 36 F N -0.231 119.871 119.950 0.254 0.000 2.583 36 F HA 0.060 4.586 4.527 -0.002 0.000 0.297 36 F C 2.095 178.016 175.800 0.203 0.000 1.131 36 F CA 0.561 58.685 58.000 0.206 0.000 1.467 36 F CB -0.250 38.851 39.000 0.167 0.000 1.097 36 F HN 0.275 nan 8.300 nan 0.000 0.586 37 Y N -0.621 119.834 120.300 0.257 0.000 2.220 37 Y HA -0.148 4.401 4.550 -0.002 0.000 0.291 37 Y C 1.721 177.613 175.900 -0.012 0.000 1.129 37 Y CA 1.318 59.480 58.100 0.104 0.000 1.161 37 Y CB -0.724 37.784 38.460 0.080 0.000 0.997 37 Y HN -0.012 nan 8.280 nan 0.000 0.522 38 F N 0.313 120.304 119.950 0.068 0.000 2.748 38 F HA 0.012 4.538 4.527 -0.002 0.000 0.299 38 F C 1.793 177.565 175.800 -0.047 0.000 1.154 38 F CA 1.308 59.287 58.000 -0.036 0.000 1.446 38 F CB -0.342 38.748 39.000 0.150 0.000 1.112 38 F HN 0.161 nan 8.300 nan 0.000 0.584 39 D N -0.226 120.244 120.400 0.117 0.000 2.349 39 D HA -0.008 4.631 4.640 -0.002 0.000 0.215 39 D C 0.718 177.049 176.300 0.051 0.000 1.016 39 D CA 0.103 54.148 54.000 0.075 0.000 0.870 39 D CB 0.185 41.017 40.800 0.053 0.000 0.917 39 D HN 0.029 nan 8.370 nan 0.000 0.524 40 R N 1.063 121.555 120.500 -0.014 0.000 2.570 40 R HA 0.022 4.361 4.340 -0.002 0.000 0.277 40 R C 1.319 177.598 176.300 -0.035 0.000 1.039 40 R CA 0.521 56.598 56.100 -0.039 0.000 1.065 40 R CB 0.506 30.722 30.300 -0.140 0.000 0.964 40 R HN 0.342 nan 8.270 nan 0.000 0.428 41 D N 2.540 122.936 120.400 -0.006 0.000 2.265 41 D HA -0.210 4.429 4.640 -0.002 0.000 0.208 41 D C 0.393 176.685 176.300 -0.013 0.000 0.977 41 D CA 1.203 55.203 54.000 -0.001 0.000 0.871 41 D CB 0.020 40.825 40.800 0.009 0.000 0.925 41 D HN 0.637 nan 8.370 nan 0.000 0.485 42 D N 0.616 120.996 120.400 -0.034 0.000 2.349 42 D HA -0.017 4.622 4.640 -0.002 0.000 0.214 42 D C 1.756 178.022 176.300 -0.056 0.000 1.063 42 D CA -0.056 53.924 54.000 -0.033 0.000 0.847 42 D CB 0.505 41.291 40.800 -0.025 0.000 0.933 42 D HN 0.281 nan 8.370 nan 0.000 0.513 43 V N 0.461 120.317 119.914 -0.096 0.000 2.950 43 V HA 0.329 4.448 4.120 -0.002 0.000 0.231 43 V C 1.061 177.162 176.094 0.011 0.000 1.205 43 V CA 0.282 62.517 62.300 -0.108 0.000 1.239 43 V CB -0.743 30.849 31.823 -0.385 0.000 1.050 43 V HN 0.325 nan 8.190 nan 0.000 0.498 44 A N 1.295 124.121 122.820 0.010 0.000 1.978 44 A HA -0.189 4.129 4.320 -0.002 0.000 0.260 44 A C -0.228 177.403 177.584 0.077 0.000 1.340 44 A CA 0.916 52.979 52.037 0.044 0.000 0.740 44 A CB -1.732 17.282 19.000 0.024 0.000 1.189 44 A HN 0.535 nan 8.150 nan 0.000 0.299 45 L N 1.278 122.575 121.223 0.125 0.000 2.481 45 L HA 0.250 4.589 4.340 -0.002 0.000 0.255 45 L C 1.307 178.203 176.870 0.043 0.000 1.192 45 L CA -0.044 54.845 54.840 0.082 0.000 0.924 45 L CB 1.073 43.202 42.059 0.117 0.000 1.179 45 L HN 0.835 nan 8.230 nan 0.000 0.491 46 E N 1.748 121.959 120.200 0.018 0.000 2.130 46 E HA -0.196 4.153 4.350 -0.002 0.000 0.196 46 E C 1.839 178.435 176.600 -0.006 0.000 0.998 46 E CA 1.747 58.151 56.400 0.007 0.000 0.806 46 E CB 0.292 29.984 29.700 -0.013 0.000 0.738 46 E HN 0.820 nan 8.360 nan 0.000 0.459 47 G N 0.684 109.456 108.800 -0.047 0.000 2.514 47 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.217 47 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.217 47 G C 1.651 176.474 174.900 -0.128 0.000 1.198 47 G CA 1.396 46.450 45.100 -0.076 0.000 0.780 47 G HN 0.256 nan 8.290 nan 0.000 0.565 48 V N 0.761 120.522 119.914 -0.256 0.000 2.295 48 V HA -0.184 3.935 4.120 -0.002 0.000 0.246 48 V C 3.003 178.948 176.094 -0.248 0.000 1.049 48 V CA 2.217 64.240 62.300 -0.462 0.000 1.024 48 V CB -0.708 30.579 31.823 -0.894 0.000 0.648 48 V HN 0.497 nan 8.190 nan 0.000 0.447 49 S N -0.673 115.015 115.700 -0.021 0.000 2.359 49 S HA -0.349 4.119 4.470 -0.002 0.000 0.223 49 S C 2.165 176.807 174.600 0.071 0.000 1.039 49 S CA 2.226 60.515 58.200 0.147 0.000 1.042 49 S CB -0.629 62.641 63.200 0.117 0.000 0.915 49 S HN 0.800 nan 8.310 nan 0.000 0.439 50 H N -1.073 117.962 119.070 -0.058 0.000 2.421 50 H HA -0.112 4.443 4.556 -0.002 0.000 0.298 50 H C 2.051 177.327 175.328 -0.088 0.000 1.087 50 H CA 1.575 57.580 56.048 -0.071 0.000 1.330 50 H CB -0.348 29.377 29.762 -0.063 0.000 1.388 50 H HN 0.571 nan 8.280 nan 0.000 0.526 51 F N 0.916 120.627 119.950 -0.399 0.000 2.075 51 F HA -0.199 4.327 4.527 -0.002 0.000 0.297 51 F C 1.889 177.383 175.800 -0.509 0.000 1.113 51 F CA 1.627 59.292 58.000 -0.558 0.000 1.218 51 F CB -1.026 37.529 39.000 -0.742 0.000 0.984 51 F HN 0.063 nan 8.300 nan 0.000 0.472 52 F N 0.231 120.000 119.950 -0.302 0.000 2.234 52 F HA -0.076 4.450 4.527 -0.002 0.000 0.299 52 F C 2.450 178.068 175.800 -0.304 0.000 1.087 52 F CA 0.809 58.593 58.000 -0.361 0.000 1.340 52 F CB -0.420 38.570 39.000 -0.017 0.000 1.031 52 F HN -0.161 nan 8.300 nan 0.000 0.500 53 R N 0.364 120.827 120.500 -0.062 0.000 2.148 53 R HA -0.124 4.215 4.340 -0.002 0.000 0.227 53 R C 1.845 178.056 176.300 -0.150 0.000 1.103 53 R CA 1.185 57.252 56.100 -0.054 0.000 0.983 53 R CB -0.354 29.920 30.300 -0.042 0.000 0.874 53 R HN 0.412 nan 8.270 nan 0.000 0.451 54 E N 0.718 120.716 120.200 -0.336 0.000 2.072 54 E HA -0.102 4.247 4.350 -0.002 0.000 0.190 54 E C 2.046 178.441 176.600 -0.342 0.000 0.982 54 E CA 0.730 56.918 56.400 -0.354 0.000 0.803 54 E CB 0.024 29.427 29.700 -0.495 0.000 0.755 54 E HN 0.245 nan 8.360 nan 0.000 0.453 55 L N 0.653 121.561 121.223 -0.525 0.000 2.046 55 L HA -0.198 4.141 4.340 -0.002 0.000 0.208 55 L C 2.595 179.276 176.870 -0.314 0.000 1.077 55 L CA 0.989 55.462 54.840 -0.613 0.000 0.747 55 L CB -0.481 40.836 42.059 -1.238 0.000 0.896 55 L HN 0.158 nan 8.230 nan 0.000 0.432 56 A N -0.308 122.423 122.820 -0.147 0.000 1.940 56 A HA -0.265 4.054 4.320 -0.002 0.000 0.219 56 A C 2.164 179.797 177.584 0.082 0.000 1.176 56 A CA 2.038 54.150 52.037 0.124 0.000 0.631 56 A CB -0.403 18.708 19.000 0.186 0.000 0.814 56 A HN 0.356 nan 8.150 nan 0.000 0.446 57 E N -0.254 119.939 120.200 -0.012 0.000 2.158 57 E HA -0.056 4.293 4.350 -0.002 0.000 0.191 57 E C 1.908 178.472 176.600 -0.060 0.000 0.982 57 E CA 1.052 57.435 56.400 -0.029 0.000 0.823 57 E CB -0.153 29.520 29.700 -0.045 0.000 0.766 57 E HN 0.720 nan 8.360 nan 0.000 0.468 58 E N -0.118 120.038 120.200 -0.074 0.000 2.110 58 E HA -0.169 4.180 4.350 -0.002 0.000 0.193 58 E C 1.698 178.303 176.600 0.009 0.000 0.988 58 E CA 0.823 57.183 56.400 -0.067 0.000 0.804 58 E CB 0.135 29.780 29.700 -0.092 0.000 0.745 58 E HN 0.009 nan 8.360 nan 0.000 0.458 59 K N 0.586 121.059 120.400 0.120 0.000 2.057 59 K HA -0.116 4.203 4.320 -0.002 0.000 0.206 59 K C 2.022 178.680 176.600 0.098 0.000 1.050 59 K CA 0.835 57.315 56.287 0.321 0.000 0.935 59 K CB -0.414 32.363 32.500 0.461 0.000 0.715 59 K HN 0.070 nan 8.250 nan 0.000 0.439 60 R N 1.541 121.981 120.500 -0.099 0.000 2.091 60 R HA -0.146 4.193 4.340 -0.002 0.000 0.238 60 R C 1.878 177.753 176.300 -0.708 0.000 1.136 60 R CA 1.639 57.342 56.100 -0.662 0.000 0.959 60 R CB -0.041 30.082 30.300 -0.294 0.000 0.856 60 R HN 0.267 nan 8.270 nan 0.000 0.437 61 E N -1.097 118.908 120.200 -0.326 0.000 2.153 61 E HA -0.134 4.215 4.350 -0.002 0.000 0.194 61 E C 1.784 178.232 176.600 -0.252 0.000 0.988 61 E CA 1.059 57.307 56.400 -0.254 0.000 0.811 61 E CB -0.149 29.442 29.700 -0.183 0.000 0.746 61 E HN 0.590 nan 8.360 nan 0.000 0.466 62 G N 0.774 109.432 108.800 -0.235 0.000 2.414 62 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.215 62 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.215 62 G C 1.437 176.296 174.900 -0.069 0.000 1.188 62 G CA 1.112 46.086 45.100 -0.211 0.000 0.783 62 G HN 0.434 nan 8.290 nan 0.000 0.537 63 Y N 0.413 120.683 120.300 -0.049 0.000 2.352 63 Y HA 0.224 4.773 4.550 -0.001 0.000 0.292 63 Y C 2.252 178.215 175.900 0.106 0.000 1.136 63 Y CA 1.061 59.197 58.100 0.060 0.000 1.227 63 Y CB -0.449 38.115 38.460 0.174 0.000 0.991 63 Y HN 0.302 nan 8.280 nan 0.000 0.545 64 E N 0.674 120.885 120.200 0.019 0.000 2.107 64 E HA -0.142 4.207 4.350 -0.002 0.000 0.191 64 E C 2.211 178.867 176.600 0.094 0.000 0.982 64 E CA 0.679 57.124 56.400 0.074 0.000 0.809 64 E CB -0.145 29.503 29.700 -0.087 0.000 0.756 64 E HN 0.496 nan 8.360 nan 0.000 0.459 65 R N 0.859 121.404 120.500 0.075 0.000 2.075 65 R HA -0.100 4.238 4.340 -0.002 0.000 0.232 65 R C 2.349 178.836 176.300 0.312 0.000 1.126 65 R CA 0.768 56.954 56.100 0.143 0.000 0.963 65 R CB -0.078 30.253 30.300 0.051 0.000 0.858 65 R HN 0.130 nan 8.270 nan 0.000 0.435 66 L N 0.531 121.955 121.223 0.336 0.000 1.994 66 L HA -0.210 4.129 4.340 -0.002 0.000 0.208 66 L C 2.423 179.353 176.870 0.100 0.000 1.071 66 L CA 1.314 56.292 54.840 0.231 0.000 0.745 66 L CB -0.464 41.698 42.059 0.170 0.000 0.892 66 L HN 0.253 nan 8.230 nan 0.000 0.431 67 L N -0.241 121.073 121.223 0.150 0.000 2.127 67 L HA -0.238 4.100 4.340 -0.002 0.000 0.211 67 L C 2.635 179.545 176.870 0.067 0.000 1.089 67 L CA 1.010 55.922 54.840 0.120 0.000 0.757 67 L CB -0.473 41.723 42.059 0.230 0.000 0.899 67 L HN 0.222 nan 8.230 nan 0.000 0.434 68 K N 0.408 120.852 120.400 0.073 0.000 2.025 68 K HA -0.193 4.126 4.320 -0.002 0.000 0.207 68 K C 2.125 178.710 176.600 -0.024 0.000 1.049 68 K CA 1.501 57.811 56.287 0.038 0.000 0.933 68 K CB -0.289 32.245 32.500 0.057 0.000 0.714 68 K HN 0.063 nan 8.250 nan 0.000 0.438 69 M N 0.584 120.140 119.600 -0.073 0.000 2.213 69 M HA -0.171 4.308 4.480 -0.002 0.000 0.263 69 M C 1.912 178.042 176.300 -0.284 0.000 1.062 69 M CA 1.770 56.917 55.300 -0.255 0.000 1.105 69 M CB -0.393 31.787 32.600 -0.700 0.000 1.385 69 M HN 0.275 nan 8.290 nan 0.000 0.417 70 Q N 1.125 120.816 119.800 -0.181 0.000 2.002 70 Q HA -0.191 4.148 4.340 -0.002 0.000 0.204 70 Q C 1.484 177.399 176.000 -0.143 0.000 0.988 70 Q CA 2.764 58.486 55.803 -0.136 0.000 0.843 70 Q CB -0.423 28.289 28.738 -0.043 0.000 0.908 70 Q HN 0.604 nan 8.270 nan 0.000 0.420 71 N N -0.375 118.272 118.700 -0.087 0.000 2.205 71 N HA -0.155 4.584 4.740 -0.002 0.000 0.186 71 N C 1.599 177.043 175.510 -0.110 0.000 1.015 71 N CA 1.373 54.383 53.050 -0.068 0.000 0.862 71 N CB -0.073 38.398 38.487 -0.026 0.000 0.986 71 N HN 0.355 nan 8.380 nan 0.000 0.429 72 Q N -0.221 119.491 119.800 -0.147 0.000 2.124 72 Q HA -0.009 4.330 4.340 -0.002 0.000 0.202 72 Q C 1.441 177.286 176.000 -0.259 0.000 0.977 72 Q CA 0.905 56.608 55.803 -0.167 0.000 0.850 72 Q CB 0.096 28.747 28.738 -0.145 0.000 0.901 72 Q HN 0.290 nan 8.270 nan 0.000 0.429 73 R N -1.092 119.153 120.500 -0.425 0.000 2.193 73 R HA 0.011 4.349 4.340 -0.002 0.000 0.213 73 R C 1.471 177.567 176.300 -0.342 0.000 1.055 73 R CA 1.013 56.750 56.100 -0.604 0.000 0.995 73 R CB 0.083 29.542 30.300 -1.401 0.000 0.893 73 R HN 0.497 nan 8.270 nan 0.000 0.459 74 G N -0.912 107.768 108.800 -0.200 0.000 2.211 74 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.201 74 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.201 74 G C 0.596 175.517 174.900 0.035 0.000 0.997 74 G CA -0.119 44.949 45.100 -0.054 0.000 0.652 74 G HN 0.628 nan 8.290 nan 0.000 0.500 75 G N -0.393 108.464 108.800 0.094 0.000 2.683 75 G HA2 0.493 4.451 3.960 -0.002 0.000 0.260 75 G HA3 0.493 4.451 3.960 -0.002 0.000 0.260 75 G C -0.120 174.813 174.900 0.054 0.000 1.238 75 G CA -0.192 45.024 45.100 0.194 0.000 0.934 75 G HN 0.374 nan 8.290 nan 0.000 0.534 76 R N -0.715 119.798 120.500 0.022 0.000 2.575 76 R HA 0.534 4.873 4.340 -0.002 0.000 0.293 76 R C -0.183 176.068 176.300 -0.081 0.000 0.983 76 R CA -0.753 55.334 56.100 -0.023 0.000 0.887 76 R CB 1.536 31.823 30.300 -0.021 0.000 1.184 76 R HN 0.680 nan 8.270 nan 0.000 0.445 77 A N 4.083 126.829 122.820 -0.123 0.000 2.440 77 A HA 0.538 4.857 4.320 -0.002 0.000 0.251 77 A C -0.284 177.064 177.584 -0.393 0.000 1.089 77 A CA -0.075 51.772 52.037 -0.316 0.000 0.779 77 A CB 0.294 19.085 19.000 -0.348 0.000 1.022 77 A HN 0.592 nan 8.150 nan 0.000 0.492 78 L N 2.549 123.451 121.223 -0.534 0.000 2.441 78 L HA 0.471 4.810 4.340 -0.002 0.000 0.270 78 L C -1.383 175.201 176.870 -0.475 0.000 0.973 78 L CA -0.226 54.400 54.840 -0.357 0.000 0.842 78 L CB 1.617 43.574 42.059 -0.170 0.000 1.239 78 L HN 0.683 nan 8.230 nan 0.000 0.406 79 F N 1.645 121.586 119.950 -0.015 0.000 2.422 79 F HA 0.559 5.084 4.527 -0.002 0.000 0.333 79 F C 0.514 176.299 175.800 -0.024 0.000 1.095 79 F CA -0.515 57.468 58.000 -0.027 0.000 1.038 79 F CB 1.447 40.425 39.000 -0.038 0.000 1.156 79 F HN 0.382 nan 8.300 nan 0.000 0.483 80 Q N 0.532 120.423 119.800 0.152 0.000 2.712 80 Q HA 0.335 4.674 4.340 -0.002 0.000 0.267 80 Q C -1.071 174.970 176.000 0.068 0.000 1.062 80 Q CA -0.983 54.868 55.803 0.080 0.000 0.888 80 Q CB 1.064 29.828 28.738 0.043 0.000 1.374 80 Q HN 0.479 nan 8.270 nan 0.000 0.498 81 D N 0.436 120.862 120.400 0.043 0.000 2.382 81 D HA 0.238 4.877 4.640 -0.002 0.000 0.240 81 D C -0.237 176.084 176.300 0.036 0.000 1.146 81 D CA 0.279 54.298 54.000 0.032 0.000 0.897 81 D CB 0.504 41.322 40.800 0.030 0.000 1.197 81 D HN 0.235 nan 8.370 nan 0.000 0.432 82 I N 1.777 122.367 120.570 0.032 0.000 2.328 82 I HA 0.143 4.312 4.170 -0.002 0.000 0.287 82 I C 0.528 176.721 176.117 0.127 0.000 1.012 82 I CA -0.752 60.582 61.300 0.058 0.000 1.195 82 I CB 0.870 38.868 38.000 -0.003 0.000 1.350 82 I HN -0.040 nan 8.210 nan 0.000 0.464 83 K N 6.552 127.021 120.400 0.115 0.000 2.448 83 K HA 0.071 4.390 4.320 -0.002 0.000 0.278 83 K C 0.182 176.882 176.600 0.168 0.000 1.009 83 K CA -0.256 56.095 56.287 0.108 0.000 0.995 83 K CB 0.582 33.118 32.500 0.059 0.000 0.917 83 K HN 0.552 nan 8.250 nan 0.000 0.481 84 K N 2.574 123.041 120.400 0.111 0.000 2.276 84 K HA 0.183 4.502 4.320 -0.002 0.000 0.259 84 K C -2.435 174.096 176.600 -0.114 0.000 1.001 84 K CA -1.395 54.879 56.287 -0.021 0.000 0.927 84 K CB -0.136 32.337 32.500 -0.045 0.000 0.969 84 K HN 0.152 nan 8.250 nan 0.000 0.490 85 P HA -0.101 nan 4.420 nan 0.000 0.267 85 P C 0.019 177.272 177.300 -0.078 0.000 1.201 85 P CA 0.236 63.278 63.100 -0.096 0.000 0.775 85 P CB 0.640 32.311 31.700 -0.049 0.000 0.854 86 A N 2.284 125.094 122.820 -0.015 0.000 2.019 86 A HA -0.118 4.200 4.320 -0.002 0.000 0.219 86 A C 0.834 178.224 177.584 -0.323 0.000 1.164 86 A CA 1.550 53.519 52.037 -0.113 0.000 0.644 86 A CB -0.321 18.660 19.000 -0.033 0.000 0.805 86 A HN 0.543 nan 8.150 nan 0.000 0.449 87 E N -1.773 118.047 120.200 -0.633 0.000 2.378 87 E HA 0.334 4.683 4.350 -0.002 0.000 0.265 87 E C -0.779 175.352 176.600 -0.781 0.000 0.932 87 E CA -0.618 55.221 56.400 -0.935 0.000 0.795 87 E CB 1.132 29.817 29.700 -1.691 0.000 1.296 87 E HN 0.090 nan 8.360 nan 0.000 0.438 88 D N 0.268 120.286 120.400 -0.638 0.000 2.422 88 D HA 0.109 4.748 4.640 -0.002 0.000 0.218 88 D C -0.486 175.560 176.300 -0.423 0.000 1.047 88 D CA 0.730 54.501 54.000 -0.382 0.000 0.885 88 D CB 0.903 41.570 40.800 -0.222 0.000 1.035 88 D HN 0.295 nan 8.370 nan 0.000 0.502 89 E N -0.618 119.185 120.200 -0.663 0.000 2.292 89 E HA 0.220 4.569 4.350 -0.002 0.000 0.272 89 E C -0.571 175.406 176.600 -1.039 0.000 0.881 89 E CA -0.565 55.442 56.400 -0.656 0.000 0.754 89 E CB 1.696 31.264 29.700 -0.220 0.000 1.201 89 E HN 0.020 nan 8.360 nan 0.000 0.425 90 W N 2.076 122.584 121.300 -1.321 0.000 3.223 90 W HA 0.306 4.965 4.660 -0.001 0.000 0.389 90 W C 1.186 177.441 176.519 -0.441 0.000 1.118 90 W CA 0.266 57.115 57.345 -0.828 0.000 1.902 90 W CB 0.351 29.345 29.460 -0.776 0.000 1.094 90 W HN 0.972 nan 8.180 nan 0.000 0.666 91 G N 1.617 110.329 108.800 -0.145 0.000 2.611 91 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.301 91 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.301 91 G C 0.466 175.524 174.900 0.263 0.000 1.233 91 G CA 0.248 45.410 45.100 0.104 0.000 0.993 91 G HN 0.179 nan 8.290 nan 0.000 0.553 92 K N -0.075 120.472 120.400 0.245 0.000 2.098 92 K HA 0.499 4.818 4.320 -0.002 0.000 0.244 92 K C 1.908 178.766 176.600 0.431 0.000 1.014 92 K CA 0.055 56.528 56.287 0.310 0.000 0.917 92 K CB 0.540 33.161 32.500 0.202 0.000 1.072 92 K HN 0.482 nan 8.250 nan 0.000 0.477 93 T N 1.810 116.628 114.554 0.440 0.000 2.635 93 T HA -0.122 4.227 4.350 -0.002 0.000 0.267 93 T C -1.141 173.722 174.700 0.272 0.000 1.040 93 T CA 1.525 63.851 62.100 0.378 0.000 1.156 93 T CB -0.904 68.045 68.868 0.135 0.000 0.863 93 T HN 0.480 nan 8.240 nan 0.000 0.430 94 P HA -0.051 nan 4.420 nan 0.000 0.218 94 P C 1.006 178.423 177.300 0.195 0.000 1.148 94 P CA 1.038 64.238 63.100 0.166 0.000 0.822 94 P CB -0.089 31.693 31.700 0.137 0.000 0.784 95 D N -0.368 120.162 120.400 0.216 0.000 2.078 95 D HA -0.129 4.509 4.640 -0.002 0.000 0.193 95 D C 2.061 178.511 176.300 0.250 0.000 0.990 95 D CA 1.708 55.832 54.000 0.207 0.000 0.827 95 D CB -1.011 39.903 40.800 0.190 0.000 0.975 95 D HN 0.047 nan 8.370 nan 0.000 0.451 96 A N 0.597 123.620 122.820 0.338 0.000 1.972 96 A HA -0.179 4.139 4.320 -0.002 0.000 0.219 96 A C 2.128 179.897 177.584 0.308 0.000 1.169 96 A CA 1.621 53.844 52.037 0.311 0.000 0.635 96 A CB -0.469 18.837 19.000 0.511 0.000 0.810 96 A HN 0.116 nan 8.150 nan 0.000 0.446 97 M N -0.069 119.747 119.600 0.360 0.000 2.086 97 M HA -0.071 4.408 4.480 -0.002 0.000 0.261 97 M C 1.865 178.316 176.300 0.251 0.000 1.067 97 M CA 1.784 57.288 55.300 0.340 0.000 1.116 97 M CB -0.520 32.213 32.600 0.221 0.000 1.348 97 M HN 0.370 nan 8.290 nan 0.000 0.407 98 K N -0.691 119.826 120.400 0.195 0.000 2.063 98 K HA -0.129 4.190 4.320 -0.002 0.000 0.208 98 K C 1.925 178.608 176.600 0.139 0.000 1.048 98 K CA 1.472 57.849 56.287 0.150 0.000 0.928 98 K CB -0.397 32.180 32.500 0.128 0.000 0.713 98 K HN 0.445 nan 8.250 nan 0.000 0.442 99 A N 1.246 124.154 122.820 0.146 0.000 1.902 99 A HA -0.120 4.199 4.320 -0.002 0.000 0.217 99 A C 2.328 179.949 177.584 0.062 0.000 1.181 99 A CA 1.866 53.970 52.037 0.112 0.000 0.623 99 A CB -0.643 18.453 19.000 0.159 0.000 0.818 99 A HN 0.350 nan 8.150 nan 0.000 0.443 100 A N -0.805 122.080 122.820 0.109 0.000 1.898 100 A HA -0.059 4.260 4.320 -0.002 0.000 0.216 100 A C 2.220 179.931 177.584 0.212 0.000 1.181 100 A CA 2.012 54.168 52.037 0.197 0.000 0.620 100 A CB -0.513 18.793 19.000 0.511 0.000 0.819 100 A HN 0.628 nan 8.150 nan 0.000 0.442 101 M N 0.251 119.971 119.600 0.200 0.000 2.108 101 M HA -0.101 4.378 4.480 -0.002 0.000 0.261 101 M C 2.140 178.505 176.300 0.108 0.000 1.066 101 M CA 2.012 57.406 55.300 0.157 0.000 1.107 101 M CB -0.362 32.320 32.600 0.136 0.000 1.356 101 M HN 0.365 nan 8.290 nan 0.000 0.406 102 A N 0.211 123.084 122.820 0.088 0.000 1.865 102 A HA -0.166 4.153 4.320 -0.002 0.000 0.217 102 A C 2.118 179.726 177.584 0.040 0.000 1.191 102 A CA 1.926 53.998 52.037 0.058 0.000 0.623 102 A CB -1.373 17.659 19.000 0.053 0.000 0.826 102 A HN 0.614 nan 8.150 nan 0.000 0.444 103 L N -0.213 121.024 121.223 0.022 0.000 2.051 103 L HA -0.218 4.121 4.340 -0.002 0.000 0.214 103 L C 2.222 179.097 176.870 0.009 0.000 1.076 103 L CA 2.499 57.325 54.840 -0.023 0.000 0.758 103 L CB -0.588 41.397 42.059 -0.122 0.000 0.890 103 L HN 0.391 nan 8.230 nan 0.000 0.433 104 E N 0.042 120.286 120.200 0.073 0.000 2.028 104 E HA -0.209 4.140 4.350 -0.002 0.000 0.191 104 E C 2.234 178.870 176.600 0.059 0.000 0.988 104 E CA 1.288 57.742 56.400 0.089 0.000 0.799 104 E CB -0.285 29.497 29.700 0.136 0.000 0.755 104 E HN 0.546 nan 8.360 nan 0.000 0.447 105 K N 0.901 121.335 120.400 0.057 0.000 2.152 105 K HA -0.164 4.155 4.320 -0.002 0.000 0.206 105 K C 2.172 178.790 176.600 0.030 0.000 1.048 105 K CA 1.159 57.474 56.287 0.046 0.000 0.933 105 K CB -0.040 32.486 32.500 0.044 0.000 0.721 105 K HN -0.018 nan 8.250 nan 0.000 0.447 106 K N 1.294 121.703 120.400 0.016 0.000 1.985 106 K HA -0.130 4.189 4.320 -0.002 0.000 0.210 106 K C 2.034 178.628 176.600 -0.011 0.000 1.047 106 K CA 1.162 57.449 56.287 -0.000 0.000 0.932 106 K CB -0.100 32.391 32.500 -0.015 0.000 0.716 106 K HN 0.022 nan 8.250 nan 0.000 0.439 107 L N 1.380 122.580 121.223 -0.039 0.000 2.079 107 L HA -0.233 4.105 4.340 -0.002 0.000 0.210 107 L C 2.458 179.341 176.870 0.021 0.000 1.081 107 L CA 1.287 56.082 54.840 -0.075 0.000 0.752 107 L CB -0.647 41.299 42.059 -0.188 0.000 0.896 107 L HN 0.370 nan 8.230 nan 0.000 0.433 108 N N -0.077 118.653 118.700 0.050 0.000 2.043 108 N HA -0.267 4.472 4.740 -0.002 0.000 0.193 108 N C 1.873 177.421 175.510 0.063 0.000 1.037 108 N CA 1.607 54.702 53.050 0.075 0.000 0.851 108 N CB -0.099 38.428 38.487 0.066 0.000 1.027 108 N HN 0.179 nan 8.380 nan 0.000 0.422 109 Q N 0.272 120.099 119.800 0.044 0.000 2.030 109 Q HA 0.039 4.377 4.340 -0.002 0.000 0.204 109 Q C 1.966 177.993 176.000 0.045 0.000 0.986 109 Q CA 2.188 58.016 55.803 0.041 0.000 0.843 109 Q CB -0.955 27.800 28.738 0.029 0.000 0.904 109 Q HN 0.423 nan 8.270 nan 0.000 0.420 110 A N 0.193 123.035 122.820 0.036 0.000 1.903 110 A HA -0.224 4.095 4.320 -0.002 0.000 0.219 110 A C 2.193 179.814 177.584 0.062 0.000 1.191 110 A CA 1.805 53.866 52.037 0.040 0.000 0.638 110 A CB -1.019 17.997 19.000 0.027 0.000 0.823 110 A HN 0.464 nan 8.150 nan 0.000 0.451 111 L N -0.862 120.408 121.223 0.078 0.000 2.012 111 L HA -0.208 4.131 4.340 -0.002 0.000 0.210 111 L C 2.643 179.579 176.870 0.111 0.000 1.073 111 L CA 1.359 56.254 54.840 0.092 0.000 0.748 111 L CB -0.548 41.583 42.059 0.120 0.000 0.891 111 L HN 0.397 nan 8.230 nan 0.000 0.431 112 L N -0.588 120.694 121.223 0.098 0.000 2.079 112 L HA -0.248 4.091 4.340 -0.002 0.000 0.210 112 L C 2.259 179.204 176.870 0.125 0.000 1.081 112 L CA 1.114 56.020 54.840 0.109 0.000 0.752 112 L CB -0.655 41.448 42.059 0.072 0.000 0.896 112 L HN 0.324 nan 8.230 nan 0.000 0.433 113 D N -0.075 120.377 120.400 0.086 0.000 2.117 113 D HA -0.164 4.475 4.640 -0.002 0.000 0.198 113 D C 2.071 178.410 176.300 0.065 0.000 0.982 113 D CA 0.966 55.004 54.000 0.065 0.000 0.828 113 D CB -0.143 40.682 40.800 0.042 0.000 0.967 113 D HN 0.140 nan 8.370 nan 0.000 0.464 114 L N 0.675 121.943 121.223 0.074 0.000 2.131 114 L HA -0.148 4.191 4.340 -0.002 0.000 0.210 114 L C 2.087 179.006 176.870 0.081 0.000 1.092 114 L CA 1.730 56.609 54.840 0.065 0.000 0.759 114 L CB -0.665 41.434 42.059 0.066 0.000 0.903 114 L HN 0.155 nan 8.230 nan 0.000 0.435 115 H N -0.498 118.603 119.070 0.051 0.000 2.299 115 H HA -0.100 4.454 4.556 -0.002 0.000 0.302 115 H C 1.981 177.339 175.328 0.049 0.000 1.078 115 H CA 1.500 57.585 56.048 0.062 0.000 1.323 115 H CB 0.256 30.056 29.762 0.064 0.000 1.381 115 H HN 0.448 nan 8.280 nan 0.000 0.498 116 A N 1.476 124.316 122.820 0.032 0.000 1.908 116 A HA -0.176 4.142 4.320 -0.002 0.000 0.218 116 A C 2.500 180.054 177.584 -0.050 0.000 1.181 116 A CA 1.576 53.609 52.037 -0.007 0.000 0.627 116 A CB -0.891 18.136 19.000 0.045 0.000 0.818 116 A HN 0.436 nan 8.150 nan 0.000 0.445 117 L N 0.268 121.472 121.223 -0.031 0.000 2.012 117 L HA -0.066 4.273 4.340 -0.002 0.000 0.210 117 L C 2.363 179.198 176.870 -0.059 0.000 1.073 117 L CA 2.512 57.330 54.840 -0.036 0.000 0.748 117 L CB -1.335 40.709 42.059 -0.025 0.000 0.891 117 L HN 0.296 nan 8.230 nan 0.000 0.431 118 G N -1.813 106.939 108.800 -0.081 0.000 2.422 118 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.218 118 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.218 118 G C 1.588 176.423 174.900 -0.108 0.000 1.146 118 G CA 0.873 45.924 45.100 -0.081 0.000 0.769 118 G HN 0.489 nan 8.290 nan 0.000 0.547 119 S N 0.820 116.416 115.700 -0.175 0.000 2.368 119 S HA 0.051 4.520 4.470 -0.002 0.000 0.224 119 S C 2.791 177.356 174.600 -0.057 0.000 1.029 119 S CA 1.080 59.204 58.200 -0.126 0.000 0.988 119 S CB -0.296 62.823 63.200 -0.134 0.000 0.838 119 S HN 0.562 nan 8.310 nan 0.000 0.462 120 A N 1.798 124.588 122.820 -0.049 0.000 1.930 120 A HA -0.039 4.279 4.320 -0.002 0.000 0.217 120 A C 1.909 179.477 177.584 -0.027 0.000 1.175 120 A CA 1.029 53.048 52.037 -0.029 0.000 0.627 120 A CB -0.261 18.724 19.000 -0.025 0.000 0.815 120 A HN 0.238 nan 8.150 nan 0.000 0.443 121 R N 0.325 120.804 120.500 -0.034 0.000 2.320 121 R HA 0.028 4.367 4.340 -0.002 0.000 0.211 121 R C 0.411 176.702 176.300 -0.015 0.000 0.931 121 R CA 0.936 57.019 56.100 -0.029 0.000 1.071 121 R CB -1.311 28.965 30.300 -0.041 0.000 1.025 121 R HN 0.802 nan 8.270 nan 0.000 0.495 122 T N -0.975 113.571 114.554 -0.014 0.000 3.704 122 T HA -0.207 4.142 4.350 -0.002 0.000 0.388 122 T C -0.439 174.272 174.700 0.019 0.000 0.763 122 T CA 0.719 62.819 62.100 0.000 0.000 2.005 122 T CB -1.628 67.243 68.868 0.005 0.000 1.752 122 T HN 0.169 nan 8.240 nan 0.000 0.747 123 D N 1.991 122.404 120.400 0.023 0.000 2.458 123 D HA 0.355 4.994 4.640 -0.002 0.000 0.258 123 D C -0.509 175.841 176.300 0.083 0.000 1.134 123 D CA -2.339 51.701 54.000 0.067 0.000 0.915 123 D CB 1.590 42.445 40.800 0.092 0.000 1.028 123 D HN 0.264 nan 8.370 nan 0.000 0.508 124 P HA -0.192 nan 4.420 nan 0.000 0.217 124 P C 1.439 178.835 177.300 0.160 0.000 1.150 124 P CA 0.885 64.048 63.100 0.105 0.000 0.832 124 P CB 0.240 31.993 31.700 0.088 0.000 0.787 125 H N 0.733 119.851 119.070 0.079 0.000 2.319 125 H HA -0.131 4.424 4.556 -0.002 0.000 0.299 125 H C 1.996 177.416 175.328 0.153 0.000 1.092 125 H CA 1.543 57.650 56.048 0.099 0.000 1.302 125 H CB -0.729 29.063 29.762 0.049 0.000 1.373 125 H HN -0.017 nan 8.280 nan 0.000 0.497 126 L N 0.502 121.948 121.223 0.372 0.000 2.046 126 L HA -0.148 4.190 4.340 -0.002 0.000 0.208 126 L C 2.803 179.864 176.870 0.317 0.000 1.077 126 L CA 1.715 56.748 54.840 0.322 0.000 0.747 126 L CB -0.985 41.205 42.059 0.219 0.000 0.896 126 L HN 0.304 nan 8.230 nan 0.000 0.432 127 C N -0.152 119.283 119.300 0.224 0.000 2.429 127 C HA -0.142 4.317 4.460 -0.002 0.000 0.277 127 C C 2.466 177.659 174.990 0.338 0.000 1.262 127 C CA 1.035 60.225 59.018 0.287 0.000 1.733 127 C CB -1.053 26.767 27.740 0.134 0.000 2.010 127 C HN 0.751 nan 8.230 nan 0.000 0.483 128 D N -0.138 120.391 120.400 0.215 0.000 2.084 128 D HA -0.174 4.465 4.640 -0.002 0.000 0.196 128 D C 1.902 178.290 176.300 0.145 0.000 0.985 128 D CA 1.102 55.177 54.000 0.125 0.000 0.826 128 D CB -0.446 40.378 40.800 0.041 0.000 0.978 128 D HN 0.444 nan 8.370 nan 0.000 0.456 129 F N 0.789 120.762 119.950 0.038 0.000 2.115 129 F HA -0.182 4.343 4.527 -0.002 0.000 0.300 129 F C 1.826 177.815 175.800 0.316 0.000 1.092 129 F CA 1.484 59.579 58.000 0.159 0.000 1.245 129 F CB -0.188 38.898 39.000 0.142 0.000 0.995 129 F HN 0.050 nan 8.300 nan 0.000 0.481 130 L N -0.268 121.167 121.223 0.353 0.000 2.131 130 L HA -0.112 4.226 4.340 -0.002 0.000 0.206 130 L C 2.372 179.340 176.870 0.164 0.000 1.087 130 L CA 1.231 56.241 54.840 0.282 0.000 0.767 130 L CB -0.686 41.560 42.059 0.312 0.000 0.917 130 L HN 0.150 nan 8.230 nan 0.000 0.441 131 E N -0.343 119.912 120.200 0.092 0.000 2.051 131 E HA -0.178 4.171 4.350 -0.002 0.000 0.192 131 E C 2.086 178.648 176.600 -0.062 0.000 0.991 131 E CA 1.779 58.176 56.400 -0.006 0.000 0.799 131 E CB -0.066 29.625 29.700 -0.015 0.000 0.748 131 E HN 0.387 nan 8.360 nan 0.000 0.449 132 T N -0.074 114.405 114.554 -0.125 0.000 2.777 132 T HA -0.095 4.254 4.350 -0.002 0.000 0.266 132 T C 1.333 175.725 174.700 -0.513 0.000 1.040 132 T CA 1.049 62.944 62.100 -0.341 0.000 1.141 132 T CB -0.089 68.499 68.868 -0.466 0.000 0.868 132 T HN 0.301 nan 8.240 nan 0.000 0.444 133 H N -1.871 117.040 119.070 -0.265 0.000 2.827 133 H HA 0.310 4.865 4.556 -0.002 0.000 0.269 133 H C 0.869 175.873 175.328 -0.540 0.000 1.031 133 H CA 0.189 55.972 56.048 -0.442 0.000 1.202 133 H CB 0.598 29.940 29.762 -0.701 0.000 1.511 133 H HN 0.372 nan 8.280 nan 0.000 0.517 134 F N -0.215 119.693 119.950 -0.069 0.000 2.496 134 F HA 0.130 4.656 4.527 -0.001 0.000 0.274 134 F C 2.205 178.016 175.800 0.018 0.000 0.924 134 F CA -0.099 57.901 58.000 0.000 0.000 1.147 134 F CB -0.022 39.006 39.000 0.048 0.000 0.969 134 F HN -0.138 nan 8.300 nan 0.000 0.749 135 L N 0.472 121.815 121.223 0.201 0.000 1.990 135 L HA -0.268 4.071 4.340 -0.002 0.000 0.213 135 L C 2.036 178.937 176.870 0.051 0.000 1.072 135 L CA 2.046 56.945 54.840 0.097 0.000 0.755 135 L CB -0.560 41.511 42.059 0.020 0.000 0.889 135 L HN 0.174 nan 8.230 nan 0.000 0.432 136 D N -0.503 119.903 120.400 0.010 0.000 2.183 136 D HA -0.165 4.474 4.640 -0.002 0.000 0.203 136 D C 2.114 178.411 176.300 -0.004 0.000 0.969 136 D CA 0.791 54.783 54.000 -0.012 0.000 0.842 136 D CB 0.141 40.914 40.800 -0.044 0.000 0.957 136 D HN 0.137 nan 8.370 nan 0.000 0.484 137 E N 0.520 120.717 120.200 -0.005 0.000 2.110 137 E HA -0.143 4.206 4.350 -0.002 0.000 0.193 137 E C 1.996 178.620 176.600 0.040 0.000 0.988 137 E CA 0.699 57.096 56.400 -0.006 0.000 0.804 137 E CB -0.107 29.566 29.700 -0.046 0.000 0.745 137 E HN 0.456 nan 8.360 nan 0.000 0.458 138 E N 0.343 120.594 120.200 0.084 0.000 2.046 138 E HA -0.080 4.269 4.350 -0.002 0.000 0.190 138 E C 2.384 179.024 176.600 0.067 0.000 0.982 138 E CA 0.538 56.999 56.400 0.102 0.000 0.800 138 E CB -0.271 29.513 29.700 0.140 0.000 0.756 138 E HN 0.090 nan 8.360 nan 0.000 0.449 139 V N 2.158 122.100 119.914 0.047 0.000 2.255 139 V HA -0.289 3.829 4.120 -0.002 0.000 0.247 139 V C 2.368 178.473 176.094 0.019 0.000 1.051 139 V CA 1.961 64.278 62.300 0.028 0.000 1.018 139 V CB -0.543 31.288 31.823 0.013 0.000 0.641 139 V HN 0.214 nan 8.190 nan 0.000 0.445 140 K N -0.323 120.083 120.400 0.010 0.000 2.020 140 K HA -0.232 4.087 4.320 -0.002 0.000 0.212 140 K C 2.171 178.777 176.600 0.010 0.000 1.050 140 K CA 1.813 58.100 56.287 -0.001 0.000 0.929 140 K CB -0.597 31.895 32.500 -0.012 0.000 0.714 140 K HN 0.302 nan 8.250 nan 0.000 0.443 141 L N 1.736 122.976 121.223 0.028 0.000 2.079 141 L HA -0.147 4.192 4.340 -0.002 0.000 0.210 141 L C 1.949 178.861 176.870 0.070 0.000 1.081 141 L CA 1.507 56.378 54.840 0.051 0.000 0.752 141 L CB -0.303 41.791 42.059 0.058 0.000 0.896 141 L HN 0.166 nan 8.230 nan 0.000 0.433 142 I N -0.521 120.086 120.570 0.062 0.000 2.252 142 I HA -0.265 3.904 4.170 -0.002 0.000 0.245 142 I C 2.444 178.582 176.117 0.034 0.000 1.102 142 I CA 1.340 62.678 61.300 0.064 0.000 1.385 142 I CB -0.383 37.652 38.000 0.059 0.000 1.064 142 I HN 0.255 nan 8.210 nan 0.000 0.414 143 K N 1.781 122.187 120.400 0.010 0.000 2.097 143 K HA -0.211 4.108 4.320 -0.002 0.000 0.206 143 K C 1.968 178.535 176.600 -0.055 0.000 1.049 143 K CA 1.644 57.920 56.287 -0.018 0.000 0.933 143 K CB -0.238 32.248 32.500 -0.022 0.000 0.717 143 K HN 0.107 nan 8.250 nan 0.000 0.442 144 K N -0.091 120.274 120.400 -0.058 0.000 2.002 144 K HA -0.067 4.251 4.320 -0.002 0.000 0.209 144 K C 2.095 178.575 176.600 -0.199 0.000 1.048 144 K CA 1.893 58.091 56.287 -0.149 0.000 0.930 144 K CB -0.139 32.323 32.500 -0.063 0.000 0.714 144 K HN 0.158 nan 8.250 nan 0.000 0.438 145 M N -0.197 119.407 119.600 0.006 0.000 2.202 145 M HA -0.114 4.365 4.480 -0.002 0.000 0.262 145 M C 2.212 178.544 176.300 0.054 0.000 1.063 145 M CA 1.697 57.061 55.300 0.107 0.000 1.097 145 M CB -0.421 32.300 32.600 0.202 0.000 1.382 145 M HN 0.395 nan 8.290 nan 0.000 0.413 146 G N 0.220 109.027 108.800 0.012 0.000 2.402 146 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.216 146 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.216 146 G C 1.120 176.007 174.900 -0.023 0.000 1.162 146 G CA 0.782 45.887 45.100 0.008 0.000 0.777 146 G HN 0.340 nan 8.290 nan 0.000 0.539 147 D N 0.300 120.645 120.400 -0.092 0.000 2.104 147 D HA -0.116 4.523 4.640 -0.002 0.000 0.194 147 D C 2.194 178.442 176.300 -0.086 0.000 0.994 147 D CA 0.950 54.876 54.000 -0.123 0.000 0.830 147 D CB -0.335 40.337 40.800 -0.214 0.000 0.959 147 D HN 0.247 nan 8.370 nan 0.000 0.452 148 H N 0.562 119.594 119.070 -0.064 0.000 2.319 148 H HA -0.053 4.502 4.556 -0.002 0.000 0.299 148 H C 2.536 177.837 175.328 -0.046 0.000 1.092 148 H CA 0.579 56.566 56.048 -0.101 0.000 1.302 148 H CB -0.613 29.032 29.762 -0.194 0.000 1.373 148 H HN 0.170 nan 8.280 nan 0.000 0.497 149 L N -0.002 121.290 121.223 0.116 0.000 2.012 149 L HA -0.184 4.155 4.340 -0.002 0.000 0.210 149 L C 2.539 179.464 176.870 0.093 0.000 1.073 149 L CA 1.729 56.629 54.840 0.099 0.000 0.748 149 L CB -0.623 41.488 42.059 0.087 0.000 0.891 149 L HN 0.252 nan 8.230 nan 0.000 0.431 150 T N -0.725 113.861 114.554 0.054 0.000 2.759 150 T HA -0.151 4.198 4.350 -0.002 0.000 0.269 150 T C 1.701 176.451 174.700 0.082 0.000 1.042 150 T CA 1.323 63.449 62.100 0.044 0.000 1.140 150 T CB -0.245 68.627 68.868 0.006 0.000 0.864 150 T HN 0.303 nan 8.240 nan 0.000 0.455 151 N N 1.043 119.784 118.700 0.068 0.000 2.171 151 N HA 0.103 4.842 4.740 -0.002 0.000 0.184 151 N C 1.931 177.478 175.510 0.061 0.000 1.021 151 N CA 0.719 53.805 53.050 0.060 0.000 0.854 151 N CB -0.342 38.176 38.487 0.052 0.000 0.994 151 N HN 0.345 nan 8.380 nan 0.000 0.426 152 L N 0.549 121.812 121.223 0.066 0.000 2.046 152 L HA -0.174 4.165 4.340 -0.002 0.000 0.208 152 L C 2.518 179.430 176.870 0.069 0.000 1.077 152 L CA 1.112 55.980 54.840 0.048 0.000 0.747 152 L CB -0.681 41.406 42.059 0.047 0.000 0.896 152 L HN 0.349 nan 8.230 nan 0.000 0.432 153 H N 1.035 120.119 119.070 0.024 0.000 2.353 153 H HA -0.189 4.366 4.556 -0.002 0.000 0.300 153 H C 2.364 177.703 175.328 0.018 0.000 1.090 153 H CA 1.760 57.824 56.048 0.025 0.000 1.327 153 H CB 0.112 29.890 29.762 0.027 0.000 1.383 153 H HN 0.224 nan 8.280 nan 0.000 0.508 154 R N 0.755 121.335 120.500 0.133 0.000 2.152 154 R HA -0.037 4.302 4.340 -0.002 0.000 0.232 154 R C 1.189 177.484 176.300 -0.007 0.000 1.117 154 R CA 0.592 56.737 56.100 0.076 0.000 0.981 154 R CB -0.197 30.152 30.300 0.082 0.000 0.870 154 R HN 0.282 nan 8.270 nan 0.000 0.451 155 L N 1.596 122.809 121.223 -0.017 0.000 2.803 155 L HA 0.201 4.540 4.340 -0.002 0.000 0.241 155 L C 0.091 176.931 176.870 -0.050 0.000 1.404 155 L CA -0.143 54.681 54.840 -0.026 0.000 1.211 155 L CB 0.198 42.247 42.059 -0.017 0.000 1.585 155 L HN 0.248 nan 8.230 nan 0.000 0.430 156 G N -0.637 108.119 108.800 -0.074 0.000 2.564 156 G HA2 0.516 4.475 3.960 -0.002 0.000 0.282 156 G HA3 0.516 4.475 3.960 -0.002 0.000 0.282 156 G C 0.051 174.911 174.900 -0.067 0.000 1.469 156 G CA 0.159 45.207 45.100 -0.087 0.000 1.185 156 G HN 0.486 nan 8.290 nan 0.000 0.585 157 G N 3.309 112.086 108.800 -0.038 0.000 2.481 157 G HA2 -0.026 3.933 3.960 -0.002 0.000 0.230 157 G HA3 -0.026 3.933 3.960 -0.002 0.000 0.230 157 G C -1.756 173.135 174.900 -0.014 0.000 1.210 157 G CA -0.087 44.999 45.100 -0.023 0.000 0.936 157 G HN 1.024 nan 8.290 nan 0.000 0.583 158 P HA 0.384 nan 4.420 nan 0.000 0.274 158 P C -0.178 177.122 177.300 0.001 0.000 1.260 158 P CA 0.830 63.929 63.100 -0.001 0.000 0.793 158 P CB 0.413 32.115 31.700 0.004 0.000 1.048 159 E N -2.542 117.660 120.200 0.004 0.000 2.957 159 E HA -0.184 4.165 4.350 -0.002 0.000 0.287 159 E C 0.725 177.327 176.600 0.003 0.000 0.976 159 E CA 0.932 57.336 56.400 0.007 0.000 0.907 159 E CB -2.329 27.381 29.700 0.016 0.000 1.456 159 E HN 0.666 nan 8.360 nan 0.000 0.421 160 A N 0.491 123.309 122.820 -0.002 0.000 2.258 160 A HA 0.283 4.602 4.320 -0.002 0.000 0.206 160 A C 1.244 178.825 177.584 -0.005 0.000 1.222 160 A CA 0.871 52.905 52.037 -0.005 0.000 0.822 160 A CB -0.058 18.937 19.000 -0.008 0.000 0.804 160 A HN 0.248 nan 8.150 nan 0.000 0.483 161 G N -0.286 108.512 108.800 -0.003 0.000 2.329 161 G HA2 0.502 4.460 3.960 -0.002 0.000 0.309 161 G HA3 0.502 4.460 3.960 -0.002 0.000 0.309 161 G C 0.297 175.195 174.900 -0.003 0.000 1.110 161 G CA -0.459 44.638 45.100 -0.004 0.000 0.923 161 G HN 0.221 nan 8.290 nan 0.000 0.430 162 L N 2.754 123.973 121.223 -0.006 0.000 2.541 162 L HA 0.423 4.761 4.340 -0.002 0.000 0.189 162 L C 1.970 178.835 176.870 -0.007 0.000 1.374 162 L CA -0.433 54.403 54.840 -0.006 0.000 2.938 162 L CB -0.213 41.840 42.059 -0.010 0.000 2.789 162 L HN 0.499 nan 8.230 nan 0.000 1.068 163 G N 1.567 110.361 108.800 -0.010 0.000 2.687 163 G HA2 0.068 4.026 3.960 -0.002 0.000 0.288 163 G HA3 0.068 4.026 3.960 -0.002 0.000 0.288 163 G C 0.111 175.005 174.900 -0.010 0.000 0.713 163 G CA -0.138 44.956 45.100 -0.010 0.000 2.023 163 G HN 0.310 nan 8.290 nan 0.000 0.529 164 E N 0.000 120.195 120.200 -0.009 0.000 2.725 164 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 164 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 164 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 164 E HN 0.000 nan 8.360 nan 0.000 0.440