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 1sd8_1_A DATA FIRST_RESID 3 DATA SEQUENCE NITIYHNPAC GTSRNTLEMI RNSGTEPTII LYLENPPSRD ELVKLIADMG DATA SEQUENCE ISVRALLKKN VEPYEQLGLA EDKFTDDQLI DFMLQHPILI NRPIVVTPLG DATA SEQUENCE TRLCRPSEVV LDILQDAQKG AFTKEDGEKV VDEAGKRL 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.502 175.510 -0.014 0.000 1.280 3 N CA 0.000 53.043 53.050 -0.012 0.000 0.885 3 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 4 I N 1.842 122.399 120.570 -0.021 0.000 2.545 4 I HA 0.421 4.591 4.170 0.000 0.000 0.292 4 I C -0.361 175.733 176.117 -0.038 0.000 1.040 4 I CA -0.564 60.721 61.300 -0.024 0.000 1.068 4 I CB 2.324 40.306 38.000 -0.029 0.000 1.251 4 I HN 0.245 nan 8.210 nan 0.000 0.424 5 T N 6.482 121.014 114.554 -0.036 0.000 2.824 5 T HA 0.560 4.910 4.350 0.000 0.000 0.282 5 T C -0.637 174.023 174.700 -0.067 0.000 0.993 5 T CA -0.380 61.670 62.100 -0.085 0.000 0.967 5 T CB 1.838 70.643 68.868 -0.106 0.000 0.960 5 T HN 0.409 nan 8.240 nan 0.000 0.441 6 I N 2.928 123.432 120.570 -0.111 0.000 2.436 6 I HA 0.462 4.632 4.170 0.000 0.000 0.289 6 I C -1.316 174.759 176.117 -0.070 0.000 1.010 6 I CA -1.209 60.074 61.300 -0.029 0.000 1.098 6 I CB 1.121 39.108 38.000 -0.022 0.000 1.266 6 I HN 0.621 nan 8.210 nan 0.000 0.434 7 Y N 6.839 127.189 120.300 0.084 0.000 2.556 7 Y HA 0.275 4.825 4.550 0.000 0.000 0.352 7 Y C -0.099 175.969 175.900 0.281 0.000 1.006 7 Y CA -0.116 58.078 58.100 0.157 0.000 1.277 7 Y CB -0.091 38.368 38.460 -0.002 0.000 1.136 7 Y HN 0.497 nan 8.280 nan 0.000 0.523 8 H N 2.663 121.951 119.070 0.363 0.000 2.495 8 H HA 0.396 4.952 4.556 0.000 0.000 0.348 8 H C -1.057 174.448 175.328 0.295 0.000 1.113 8 H CA -1.231 54.974 56.048 0.261 0.000 1.195 8 H CB 1.102 30.931 29.762 0.113 0.000 1.521 8 H HN 0.477 nan 8.280 nan 0.000 0.509 9 N N 5.596 124.247 118.700 -0.082 0.000 2.546 9 N HA 0.224 4.964 4.740 0.000 0.000 0.238 9 N C -2.165 173.008 175.510 -0.560 0.000 0.984 9 N CA -2.418 50.471 53.050 -0.268 0.000 0.935 9 N CB 1.518 40.019 38.487 0.023 0.000 1.122 9 N HN 0.452 nan 8.380 nan 0.000 0.510 10 P HA -0.064 nan 4.420 nan 0.000 0.223 10 P C 0.427 177.647 177.300 -0.133 0.000 1.144 10 P CA 0.862 63.739 63.100 -0.372 0.000 0.783 10 P CB 0.322 31.930 31.700 -0.153 0.000 0.771 11 A N -2.001 120.747 122.820 -0.119 0.000 2.275 11 A HA 0.076 4.396 4.320 0.000 0.000 0.212 11 A C 0.799 178.369 177.584 -0.022 0.000 1.201 11 A CA 0.035 52.041 52.037 -0.051 0.000 0.843 11 A CB -0.863 18.108 19.000 -0.049 0.000 0.873 11 A HN 0.333 nan 8.150 nan 0.000 0.492 12 C N -0.331 118.958 119.300 -0.019 0.000 2.281 12 C HA 0.620 5.080 4.460 0.000 0.000 0.325 12 C C 1.961 176.982 174.990 0.051 0.000 1.282 12 C CA -0.175 58.855 59.018 0.021 0.000 1.640 12 C CB 0.032 27.797 27.740 0.040 0.000 2.288 12 C HN 0.550 nan 8.230 nan 0.000 0.507 13 G N 3.926 112.755 108.800 0.049 0.000 2.440 13 G HA2 -0.165 3.795 3.960 0.000 0.000 0.218 13 G HA3 -0.165 3.795 3.960 0.000 0.000 0.218 13 G C 1.410 176.361 174.900 0.084 0.000 1.154 13 G CA 1.747 46.885 45.100 0.064 0.000 0.767 13 G HN 0.775 nan 8.290 nan 0.000 0.552 14 T N 0.565 115.162 114.554 0.071 0.000 2.720 14 T HA -0.138 4.213 4.350 0.000 0.000 0.268 14 T C 2.633 177.392 174.700 0.098 0.000 1.037 14 T CA 1.578 63.721 62.100 0.072 0.000 1.144 14 T CB -0.304 68.594 68.868 0.049 0.000 0.864 14 T HN 0.295 nan 8.240 nan 0.000 0.444 15 S N 0.454 116.232 115.700 0.130 0.000 2.368 15 S HA -0.061 4.409 4.470 0.000 0.000 0.224 15 S C 2.231 176.998 174.600 0.278 0.000 1.029 15 S CA 0.872 59.204 58.200 0.220 0.000 0.988 15 S CB -0.127 63.223 63.200 0.249 0.000 0.838 15 S HN 0.417 nan 8.310 nan 0.000 0.462 16 R N 1.004 121.661 120.500 0.261 0.000 2.073 16 R HA 0.008 4.348 4.340 0.000 0.000 0.234 16 R C 2.140 178.532 176.300 0.154 0.000 1.134 16 R CA 1.505 57.745 56.100 0.234 0.000 0.952 16 R CB -0.494 29.917 30.300 0.185 0.000 0.850 16 R HN 0.395 nan 8.270 nan 0.000 0.433 17 N N 0.069 118.862 118.700 0.155 0.000 2.104 17 N HA -0.119 4.621 4.740 0.000 0.000 0.190 17 N C 1.712 177.258 175.510 0.061 0.000 1.024 17 N CA 1.696 54.863 53.050 0.195 0.000 0.853 17 N CB -0.436 38.169 38.487 0.197 0.000 1.008 17 N HN 0.191 nan 8.380 nan 0.000 0.424 18 T N 1.934 116.502 114.554 0.023 0.000 2.708 18 T HA -0.108 4.242 4.350 0.000 0.000 0.266 18 T C 1.977 176.630 174.700 -0.078 0.000 1.037 18 T CA 0.635 62.706 62.100 -0.048 0.000 1.146 18 T CB -0.395 68.471 68.868 -0.003 0.000 0.865 18 T HN 0.086 nan 8.240 nan 0.000 0.435 19 L N 1.693 122.880 121.223 -0.059 0.000 2.012 19 L HA -0.087 4.253 4.340 0.000 0.000 0.210 19 L C 2.265 179.094 176.870 -0.069 0.000 1.073 19 L CA 1.859 56.625 54.840 -0.123 0.000 0.748 19 L CB -0.705 41.189 42.059 -0.276 0.000 0.891 19 L HN 0.108 nan 8.230 nan 0.000 0.431 20 E N -0.831 119.375 120.200 0.010 0.000 2.150 20 E HA -0.202 4.148 4.350 0.000 0.000 0.193 20 E C 2.240 178.834 176.600 -0.010 0.000 0.985 20 E CA 1.371 57.833 56.400 0.102 0.000 0.814 20 E CB -0.317 29.566 29.700 0.306 0.000 0.752 20 E HN 0.586 nan 8.360 nan 0.000 0.466 21 M N 0.100 119.507 119.600 -0.323 0.000 2.175 21 M HA -0.075 4.405 4.480 0.000 0.000 0.264 21 M C 2.288 178.444 176.300 -0.240 0.000 1.063 21 M CA 0.970 55.930 55.300 -0.566 0.000 1.119 21 M CB -0.188 31.964 32.600 -0.747 0.000 1.377 21 M HN 0.045 nan 8.290 nan 0.000 0.415 22 I N -0.203 120.271 120.570 -0.160 0.000 2.151 22 I HA -0.355 3.815 4.170 0.000 0.000 0.243 22 I C 2.410 178.488 176.117 -0.066 0.000 1.080 22 I CA 1.569 62.809 61.300 -0.099 0.000 1.339 22 I CB -0.480 37.470 38.000 -0.083 0.000 1.039 22 I HN 0.271 nan 8.210 nan 0.000 0.409 23 R N 0.387 120.858 120.500 -0.047 0.000 2.096 23 R HA -0.166 4.174 4.340 0.000 0.000 0.235 23 R C 2.042 178.345 176.300 0.004 0.000 1.127 23 R CA 1.453 57.544 56.100 -0.015 0.000 0.968 23 R CB -0.557 29.746 30.300 0.004 0.000 0.861 23 R HN 0.483 nan 8.270 nan 0.000 0.440 24 N N 0.617 119.325 118.700 0.013 0.000 2.550 24 N HA -0.097 4.643 4.740 0.000 0.000 0.186 24 N C 1.098 176.614 175.510 0.010 0.000 1.110 24 N CA 0.873 53.951 53.050 0.046 0.000 0.912 24 N CB 0.204 38.765 38.487 0.124 0.000 0.968 24 N HN 0.172 nan 8.380 nan 0.000 0.448 25 S N -1.137 114.550 115.700 -0.022 0.000 2.593 25 S HA 0.210 4.680 4.470 0.000 0.000 0.217 25 S C 1.250 175.842 174.600 -0.013 0.000 0.966 25 S CA 0.566 58.753 58.200 -0.022 0.000 0.914 25 S CB 0.380 63.556 63.200 -0.039 0.000 0.776 25 S HN 0.379 nan 8.310 nan 0.000 0.523 26 G N 0.457 109.252 108.800 -0.008 0.000 2.159 26 G HA2 -0.165 3.795 3.960 0.000 0.000 0.227 26 G HA3 -0.165 3.795 3.960 0.000 0.000 0.227 26 G C 0.123 175.017 174.900 -0.011 0.000 0.986 26 G CA 0.208 45.305 45.100 -0.005 0.000 0.651 26 G HN 1.353 nan 8.290 nan 0.000 0.523 27 T N -1.621 112.923 114.554 -0.017 0.000 2.900 27 T HA 0.635 4.985 4.350 0.000 0.000 0.295 27 T C -0.679 174.006 174.700 -0.026 0.000 1.044 27 T CA 0.007 62.095 62.100 -0.020 0.000 0.995 27 T CB 2.520 71.375 68.868 -0.021 0.000 1.072 27 T HN 0.374 nan 8.240 nan 0.000 0.473 28 E N 4.146 124.331 120.200 -0.025 0.000 2.130 28 E HA 0.482 4.832 4.350 0.000 0.000 0.284 28 E C -2.167 174.411 176.600 -0.038 0.000 1.018 28 E CA -1.959 54.423 56.400 -0.031 0.000 0.817 28 E CB 0.764 30.449 29.700 -0.024 0.000 1.078 28 E HN 0.558 nan 8.360 nan 0.000 0.396 29 P HA 0.166 nan 4.420 nan 0.000 0.278 29 P C -0.630 176.635 177.300 -0.059 0.000 1.258 29 P CA -0.604 62.462 63.100 -0.055 0.000 0.811 29 P CB 0.838 32.497 31.700 -0.069 0.000 1.063 30 T N 1.800 116.317 114.554 -0.062 0.000 2.888 30 T HA 0.241 4.591 4.350 0.000 0.000 0.301 30 T C 0.519 175.161 174.700 -0.096 0.000 1.001 30 T CA 0.301 62.358 62.100 -0.072 0.000 1.147 30 T CB -0.424 68.399 68.868 -0.076 0.000 0.931 30 T HN 0.194 nan 8.240 nan 0.000 0.541 31 I N 4.517 125.041 120.570 -0.077 0.000 2.330 31 I HA 0.392 4.562 4.170 0.000 0.000 0.289 31 I C -0.077 176.005 176.117 -0.058 0.000 1.001 31 I CA -0.554 60.709 61.300 -0.062 0.000 1.193 31 I CB 1.103 39.088 38.000 -0.024 0.000 1.345 31 I HN 0.455 nan 8.210 nan 0.000 0.461 32 I N 7.169 127.673 120.570 -0.109 0.000 2.330 32 I HA 0.249 4.419 4.170 0.000 0.000 0.289 32 I C -0.067 176.094 176.117 0.073 0.000 1.001 32 I CA -0.559 60.686 61.300 -0.093 0.000 1.193 32 I CB 1.257 39.056 38.000 -0.336 0.000 1.345 32 I HN 0.387 nan 8.210 nan 0.000 0.461 33 L N 7.554 128.812 121.223 0.059 0.000 2.395 33 L HA 0.040 4.380 4.340 0.000 0.000 0.268 33 L C 1.126 177.988 176.870 -0.013 0.000 1.223 33 L CA -0.299 54.552 54.840 0.018 0.000 1.093 33 L CB -0.573 41.468 42.059 -0.030 0.000 1.349 33 L HN 0.693 nan 8.230 nan 0.000 0.427 34 Y N 0.841 121.211 120.300 0.117 0.000 2.384 34 Y HA -0.176 4.374 4.550 0.000 0.000 0.289 34 Y C 1.679 177.631 175.900 0.087 0.000 1.152 34 Y CA 0.718 58.915 58.100 0.161 0.000 1.258 34 Y CB -0.440 38.175 38.460 0.258 0.000 0.979 34 Y HN 0.362 nan 8.280 nan 0.000 0.549 35 L N 1.039 121.859 121.223 -0.672 0.000 2.141 35 L HA -0.150 4.190 4.340 0.000 0.000 0.209 35 L C 2.556 179.341 176.870 -0.140 0.000 1.094 35 L CA 2.014 56.616 54.840 -0.397 0.000 0.763 35 L CB -0.503 41.299 42.059 -0.428 0.000 0.908 35 L HN 0.515 nan 8.230 nan 0.000 0.437 36 E N -1.479 118.656 120.200 -0.109 0.000 2.340 36 E HA 0.015 4.365 4.350 0.000 0.000 0.198 36 E C 0.245 176.844 176.600 -0.002 0.000 0.961 36 E CA 0.106 56.479 56.400 -0.045 0.000 0.905 36 E CB 0.231 29.902 29.700 -0.048 0.000 0.884 36 E HN 0.329 nan 8.360 nan 0.000 0.491 37 N N 2.642 121.357 118.700 0.026 0.000 2.723 37 N HA 0.238 4.978 4.740 0.000 0.000 0.290 37 N C -2.642 172.953 175.510 0.141 0.000 1.882 37 N CA -1.076 52.014 53.050 0.067 0.000 0.851 37 N CB 1.527 40.046 38.487 0.053 0.000 1.234 37 N HN 0.214 nan 8.380 nan 0.000 0.491 38 P HA 0.223 nan 4.420 nan 0.000 0.272 38 P C -2.442 174.964 177.300 0.175 0.000 1.240 38 P CA -0.745 62.475 63.100 0.200 0.000 0.791 38 P CB -0.018 31.764 31.700 0.137 0.000 0.978 39 P HA 0.011 nan 4.420 nan 0.000 0.270 39 P C 0.248 177.587 177.300 0.065 0.000 1.223 39 P CA 0.068 63.245 63.100 0.128 0.000 0.785 39 P CB 0.251 31.957 31.700 0.010 0.000 0.923 40 S N 1.024 116.756 115.700 0.054 0.000 2.617 40 S HA 0.161 4.631 4.470 0.000 0.000 0.259 40 S C 1.442 176.049 174.600 0.011 0.000 1.301 40 S CA -0.475 57.742 58.200 0.029 0.000 0.984 40 S CB 0.754 63.970 63.200 0.027 0.000 0.954 40 S HN 0.512 nan 8.310 nan 0.000 0.572 41 R N 0.304 120.805 120.500 0.002 0.000 2.083 41 R HA -0.139 4.201 4.340 0.000 0.000 0.237 41 R C 1.257 177.552 176.300 -0.008 0.000 1.137 41 R CA 2.088 58.183 56.100 -0.008 0.000 0.951 41 R CB -0.654 29.639 30.300 -0.012 0.000 0.851 41 R HN 0.751 nan 8.270 nan 0.000 0.434 42 D N 0.246 120.645 120.400 -0.002 0.000 2.149 42 D HA -0.162 4.478 4.640 0.000 0.000 0.198 42 D C 1.716 178.015 176.300 -0.001 0.000 0.990 42 D CA 1.390 55.390 54.000 -0.001 0.000 0.839 42 D CB -0.104 40.698 40.800 0.004 0.000 0.948 42 D HN 0.443 nan 8.370 nan 0.000 0.460 43 E N -0.187 120.016 120.200 0.005 0.000 2.072 43 E HA -0.126 4.224 4.350 0.000 0.000 0.191 43 E C 2.026 178.608 176.600 -0.031 0.000 0.985 43 E CA 0.257 56.662 56.400 0.008 0.000 0.801 43 E CB -0.049 29.676 29.700 0.042 0.000 0.750 43 E HN 0.100 nan 8.360 nan 0.000 0.452 44 L N 0.786 121.983 121.223 -0.043 0.000 2.056 44 L HA -0.138 4.203 4.340 0.000 0.000 0.207 44 L C 2.181 179.016 176.870 -0.058 0.000 1.078 44 L CA 1.316 56.109 54.840 -0.078 0.000 0.749 44 L CB -0.297 41.724 42.059 -0.064 0.000 0.901 44 L HN -0.051 nan 8.230 nan 0.000 0.433 45 V N 0.015 119.909 119.914 -0.034 0.000 2.332 45 V HA -0.336 3.784 4.120 0.000 0.000 0.248 45 V C 2.663 178.742 176.094 -0.025 0.000 1.055 45 V CA 2.187 64.472 62.300 -0.025 0.000 1.038 45 V CB -0.745 31.069 31.823 -0.016 0.000 0.651 45 V HN 0.546 nan 8.190 nan 0.000 0.450 46 K N -0.134 120.253 120.400 -0.022 0.000 2.057 46 K HA -0.142 4.178 4.320 0.000 0.000 0.206 46 K C 2.153 178.737 176.600 -0.026 0.000 1.050 46 K CA 1.446 57.724 56.287 -0.016 0.000 0.935 46 K CB -0.206 32.292 32.500 -0.004 0.000 0.715 46 K HN 0.391 nan 8.250 nan 0.000 0.439 47 L N 0.847 122.041 121.223 -0.048 0.000 2.012 47 L HA -0.214 4.126 4.340 0.000 0.000 0.210 47 L C 2.431 179.264 176.870 -0.062 0.000 1.073 47 L CA 1.280 56.078 54.840 -0.070 0.000 0.748 47 L CB -0.386 41.581 42.059 -0.153 0.000 0.891 47 L HN 0.229 nan 8.230 nan 0.000 0.431 48 I N -0.322 120.211 120.570 -0.061 0.000 2.226 48 I HA -0.282 3.888 4.170 0.000 0.000 0.245 48 I C 2.811 178.911 176.117 -0.029 0.000 1.100 48 I CA 1.128 62.401 61.300 -0.046 0.000 1.374 48 I CB -0.475 37.502 38.000 -0.039 0.000 1.057 48 I HN 0.205 nan 8.210 nan 0.000 0.413 49 A N 0.633 123.439 122.820 -0.022 0.000 1.883 49 A HA -0.263 4.057 4.320 0.000 0.000 0.217 49 A C 1.929 179.506 177.584 -0.013 0.000 1.186 49 A CA 2.281 54.310 52.037 -0.014 0.000 0.624 49 A CB -0.657 18.337 19.000 -0.010 0.000 0.822 49 A HN 0.355 nan 8.150 nan 0.000 0.444 50 D N -0.670 119.721 120.400 -0.015 0.000 2.219 50 D HA -0.074 4.566 4.640 0.000 0.000 0.205 50 D C 1.867 178.159 176.300 -0.013 0.000 0.970 50 D CA 0.994 54.988 54.000 -0.011 0.000 0.851 50 D CB -0.311 40.485 40.800 -0.007 0.000 0.943 50 D HN 0.478 nan 8.370 nan 0.000 0.488 51 M N -0.623 118.965 119.600 -0.020 0.000 2.492 51 M HA 0.050 4.531 4.480 0.000 0.000 0.262 51 M C 1.130 177.420 176.300 -0.016 0.000 1.090 51 M CA 0.736 56.023 55.300 -0.022 0.000 1.110 51 M CB 0.134 32.714 32.600 -0.034 0.000 1.407 51 M HN 0.077 nan 8.290 nan 0.000 0.470 52 G N 2.857 111.649 108.800 -0.014 0.000 2.283 52 G HA2 -0.253 3.707 3.960 0.000 0.000 0.280 52 G HA3 -0.253 3.707 3.960 0.000 0.000 0.280 52 G C 0.113 175.008 174.900 -0.009 0.000 1.029 52 G CA 0.724 45.818 45.100 -0.009 0.000 0.840 52 G HN 0.645 nan 8.290 nan 0.000 0.505 53 I N -2.674 117.889 120.570 -0.012 0.000 3.100 53 I HA 0.866 5.036 4.170 0.000 0.000 0.312 53 I C 0.706 176.820 176.117 -0.004 0.000 1.063 53 I CA -0.658 60.637 61.300 -0.008 0.000 1.031 53 I CB 1.845 39.837 38.000 -0.013 0.000 1.243 53 I HN 0.281 nan 8.210 nan 0.000 0.483 54 S N 1.639 117.340 115.700 0.002 0.000 2.603 54 S HA 0.234 4.704 4.470 0.000 0.000 0.268 54 S C 0.985 175.591 174.600 0.010 0.000 1.317 54 S CA -0.630 57.575 58.200 0.010 0.000 1.012 54 S CB 1.628 64.839 63.200 0.018 0.000 0.926 54 S HN 0.543 nan 8.310 nan 0.000 0.539 55 V N 1.946 121.870 119.914 0.017 0.000 2.287 55 V HA -0.182 3.938 4.120 0.000 0.000 0.248 55 V C 2.883 178.997 176.094 0.033 0.000 1.053 55 V CA 2.401 64.713 62.300 0.021 0.000 1.027 55 V CB -1.136 30.706 31.823 0.031 0.000 0.646 55 V HN 0.985 nan 8.190 nan 0.000 0.447 56 R N 0.345 120.873 120.500 0.047 0.000 2.120 56 R HA -0.124 4.216 4.340 0.000 0.000 0.234 56 R C 2.200 178.530 176.300 0.050 0.000 1.123 56 R CA 1.452 57.591 56.100 0.064 0.000 0.975 56 R CB -0.413 29.933 30.300 0.077 0.000 0.866 56 R HN 0.486 nan 8.270 nan 0.000 0.446 57 A N 0.729 123.566 122.820 0.029 0.000 2.070 57 A HA -0.128 4.192 4.320 0.000 0.000 0.220 57 A C 1.876 179.458 177.584 -0.003 0.000 1.159 57 A CA 0.911 52.956 52.037 0.013 0.000 0.656 57 A CB -0.313 18.690 19.000 0.005 0.000 0.800 57 A HN 0.381 nan 8.150 nan 0.000 0.453 58 L N -0.595 120.625 121.223 -0.004 0.000 2.554 58 L HA 0.294 4.635 4.340 0.000 0.000 0.226 58 L C 0.505 177.365 176.870 -0.017 0.000 1.137 58 L CA 0.393 55.217 54.840 -0.027 0.000 0.863 58 L CB -0.395 41.639 42.059 -0.042 0.000 0.985 58 L HN 0.301 nan 8.230 nan 0.000 0.451 59 L N 1.247 122.482 121.223 0.020 0.000 2.410 59 L HA 0.072 4.412 4.340 0.000 0.000 0.273 59 L C 0.416 177.264 176.870 -0.036 0.000 1.144 59 L CA -0.138 54.730 54.840 0.048 0.000 0.863 59 L CB 0.315 42.475 42.059 0.168 0.000 1.140 59 L HN 0.039 nan 8.230 nan 0.000 0.463 60 K N 4.623 124.989 120.400 -0.057 0.000 2.297 60 K HA 0.210 4.530 4.320 0.000 0.000 0.286 60 K C -0.358 176.008 176.600 -0.391 0.000 1.053 60 K CA -0.193 56.006 56.287 -0.148 0.000 0.940 60 K CB 0.635 33.100 32.500 -0.057 0.000 1.019 60 K HN 0.336 nan 8.250 nan 0.000 0.475 61 K N 2.804 122.851 120.400 -0.589 0.000 2.179 61 K HA 0.143 4.463 4.320 0.000 0.000 0.238 61 K C 0.124 176.448 176.600 -0.460 0.000 1.033 61 K CA -0.642 55.037 56.287 -1.014 0.000 0.926 61 K CB 0.346 32.393 32.500 -0.756 0.000 1.151 61 K HN 0.793 nan 8.250 nan 0.000 0.492 62 N N -0.652 117.860 118.700 -0.313 0.000 2.735 62 N HA -0.167 4.573 4.740 0.000 0.000 0.248 62 N C -1.297 174.174 175.510 -0.065 0.000 1.083 62 N CA 0.853 53.834 53.050 -0.114 0.000 0.703 62 N CB -1.169 37.260 38.487 -0.095 0.000 1.005 62 N HN 0.421 nan 8.380 nan 0.000 0.550 63 V N -4.098 115.792 119.914 -0.041 0.000 2.962 63 V HA 0.528 4.648 4.120 0.000 0.000 0.313 63 V C 1.450 177.559 176.094 0.025 0.000 1.099 63 V CA -0.230 62.068 62.300 -0.003 0.000 0.971 63 V CB 1.948 33.772 31.823 0.001 0.000 1.028 63 V HN 0.197 nan 8.190 nan 0.000 0.430 64 E N 2.309 122.511 120.200 0.004 0.000 2.049 64 E HA -0.124 4.226 4.350 0.000 0.000 0.198 64 E C -0.701 175.867 176.600 -0.054 0.000 1.007 64 E CA 2.427 58.818 56.400 -0.015 0.000 0.809 64 E CB -0.648 29.043 29.700 -0.015 0.000 0.749 64 E HN 0.817 nan 8.360 nan 0.000 0.450 65 P HA -0.173 nan 4.420 nan 0.000 0.218 65 P C 1.072 178.236 177.300 -0.227 0.000 1.149 65 P CA 1.164 64.120 63.100 -0.240 0.000 0.817 65 P CB -0.271 31.217 31.700 -0.353 0.000 0.785 66 Y N 1.915 122.084 120.300 -0.220 0.000 2.181 66 Y HA -0.204 4.346 4.550 0.000 0.000 0.288 66 Y C 2.349 178.137 175.900 -0.187 0.000 1.146 66 Y CA 1.766 59.738 58.100 -0.214 0.000 1.164 66 Y CB -0.415 37.965 38.460 -0.134 0.000 0.982 66 Y HN -0.141 nan 8.280 nan 0.000 0.515 67 E N 0.211 120.434 120.200 0.039 0.000 2.015 67 E HA -0.238 4.112 4.350 0.000 0.000 0.191 67 E C 2.100 178.636 176.600 -0.107 0.000 0.991 67 E CA 1.761 58.155 56.400 -0.010 0.000 0.802 67 E CB -0.584 29.131 29.700 0.025 0.000 0.759 67 E HN 0.668 nan 8.360 nan 0.000 0.447 68 Q N 0.087 119.812 119.800 -0.125 0.000 2.245 68 Q HA 0.049 4.389 4.340 0.000 0.000 0.201 68 Q C 2.231 178.125 176.000 -0.175 0.000 0.955 68 Q CA 0.500 56.228 55.803 -0.125 0.000 0.870 68 Q CB 0.070 28.743 28.738 -0.108 0.000 0.945 68 Q HN 0.208 nan 8.270 nan 0.000 0.461 69 L N -0.601 120.442 121.223 -0.300 0.000 2.599 69 L HA 0.145 4.485 4.340 0.000 0.000 0.230 69 L C 1.022 177.695 176.870 -0.328 0.000 1.141 69 L CA 0.309 54.910 54.840 -0.400 0.000 0.877 69 L CB -0.076 41.509 42.059 -0.790 0.000 1.009 69 L HN 0.341 nan 8.230 nan 0.000 0.447 70 G N 0.412 109.047 108.800 -0.275 0.000 2.221 70 G HA2 -0.283 3.677 3.960 0.000 0.000 0.265 70 G HA3 -0.283 3.677 3.960 0.000 0.000 0.265 70 G C 0.734 175.503 174.900 -0.218 0.000 1.041 70 G CA 0.242 45.244 45.100 -0.162 0.000 0.807 70 G HN 0.349 nan 8.290 nan 0.000 0.502 71 L N -0.694 120.132 121.223 -0.662 0.000 2.465 71 L HA 0.080 4.421 4.340 0.000 0.000 0.224 71 L C 3.037 179.556 176.870 -0.586 0.000 1.145 71 L CA 1.091 55.415 54.840 -0.860 0.000 0.834 71 L CB -0.534 40.853 42.059 -1.119 0.000 0.944 71 L HN 0.452 nan 8.230 nan 0.000 0.451 72 A N 0.001 122.501 122.820 -0.533 0.000 1.972 72 A HA -0.131 4.189 4.320 0.000 0.000 0.219 72 A C 1.060 178.658 177.584 0.024 0.000 1.169 72 A CA 0.856 52.825 52.037 -0.113 0.000 0.635 72 A CB -0.302 18.710 19.000 0.020 0.000 0.810 72 A HN 0.420 nan 8.150 nan 0.000 0.446 73 E N 0.391 120.630 120.200 0.063 0.000 2.354 73 E HA 0.165 4.515 4.350 0.000 0.000 0.269 73 E C -0.955 175.734 176.600 0.149 0.000 1.036 73 E CA -0.388 56.067 56.400 0.093 0.000 0.876 73 E CB 0.611 30.351 29.700 0.065 0.000 1.009 73 E HN 0.205 nan 8.360 nan 0.000 0.416 74 D N 2.624 123.063 120.400 0.066 0.000 2.608 74 D HA 0.035 4.675 4.640 0.000 0.000 0.224 74 D C -0.321 175.952 176.300 -0.046 0.000 1.123 74 D CA 0.267 54.303 54.000 0.060 0.000 1.030 74 D CB -0.110 40.713 40.800 0.039 0.000 1.093 74 D HN 0.250 nan 8.370 nan 0.000 0.497 75 K N 1.537 121.823 120.400 -0.190 0.000 2.564 75 K HA 0.163 4.483 4.320 0.000 0.000 0.201 75 K C -0.703 175.436 176.600 -0.769 0.000 1.086 75 K CA -0.317 55.661 56.287 -0.515 0.000 1.062 75 K CB 0.717 32.801 32.500 -0.693 0.000 0.849 75 K HN 0.154 nan 8.250 nan 0.000 0.529 76 F N 1.076 121.047 119.950 0.035 0.000 2.529 76 F HA 0.197 4.724 4.527 0.000 0.000 0.320 76 F C 0.888 176.716 175.800 0.047 0.000 1.118 76 F CA -1.139 56.901 58.000 0.066 0.000 0.915 76 F CB 1.554 40.622 39.000 0.114 0.000 1.161 76 F HN -0.132 nan 8.300 nan 0.000 0.445 77 T N -2.094 112.569 114.554 0.181 0.000 2.766 77 T HA 0.105 4.455 4.350 0.000 0.000 0.295 77 T C 0.751 175.523 174.700 0.120 0.000 1.024 77 T CA -0.576 61.590 62.100 0.109 0.000 1.018 77 T CB 0.860 69.763 68.868 0.058 0.000 1.002 77 T HN 0.492 nan 8.240 nan 0.000 0.532 78 D N 0.236 120.682 120.400 0.076 0.000 2.123 78 D HA -0.108 4.532 4.640 0.000 0.000 0.196 78 D C 1.752 178.079 176.300 0.046 0.000 0.992 78 D CA 1.263 55.300 54.000 0.062 0.000 0.833 78 D CB -0.208 40.615 40.800 0.039 0.000 0.954 78 D HN 0.625 nan 8.370 nan 0.000 0.455 79 D N 0.178 120.595 120.400 0.027 0.000 2.183 79 D HA -0.085 4.555 4.640 0.000 0.000 0.203 79 D C 2.009 178.291 176.300 -0.029 0.000 0.969 79 D CA 0.462 54.461 54.000 -0.002 0.000 0.842 79 D CB 0.069 40.862 40.800 -0.012 0.000 0.957 79 D HN 0.361 nan 8.370 nan 0.000 0.484 80 Q N 0.427 120.217 119.800 -0.017 0.000 2.061 80 Q HA -0.124 4.216 4.340 0.000 0.000 0.204 80 Q C 2.540 178.491 176.000 -0.081 0.000 0.984 80 Q CA 0.960 56.712 55.803 -0.086 0.000 0.846 80 Q CB -0.065 28.739 28.738 0.111 0.000 0.902 80 Q HN 0.311 nan 8.270 nan 0.000 0.421 81 L N 0.095 121.381 121.223 0.104 0.000 2.056 81 L HA -0.190 4.150 4.340 0.000 0.000 0.207 81 L C 2.343 179.272 176.870 0.099 0.000 1.078 81 L CA 0.881 55.818 54.840 0.161 0.000 0.749 81 L CB -0.431 41.704 42.059 0.127 0.000 0.901 81 L HN 0.265 nan 8.230 nan 0.000 0.433 82 I N -0.058 120.533 120.570 0.035 0.000 2.163 82 I HA -0.333 3.837 4.170 0.000 0.000 0.243 82 I C 2.165 178.280 176.117 -0.003 0.000 1.085 82 I CA 1.398 62.706 61.300 0.013 0.000 1.347 82 I CB -0.394 37.602 38.000 -0.006 0.000 1.044 82 I HN 0.306 nan 8.210 nan 0.000 0.408 83 D N 0.368 120.725 120.400 -0.071 0.000 2.144 83 D HA -0.146 4.494 4.640 0.000 0.000 0.200 83 D C 2.121 178.377 176.300 -0.073 0.000 0.978 83 D CA 1.308 55.236 54.000 -0.120 0.000 0.833 83 D CB -0.150 40.525 40.800 -0.208 0.000 0.961 83 D HN 0.212 nan 8.370 nan 0.000 0.470 84 F N 0.987 120.968 119.950 0.051 0.000 2.095 84 F HA -0.100 4.427 4.527 0.000 0.000 0.298 84 F C 2.601 178.483 175.800 0.137 0.000 1.104 84 F CA 0.829 58.903 58.000 0.124 0.000 1.232 84 F CB -0.715 38.298 39.000 0.022 0.000 0.987 84 F HN -0.095 nan 8.300 nan 0.000 0.475 85 M N -0.683 119.062 119.600 0.241 0.000 2.117 85 M HA -0.222 4.258 4.480 0.000 0.000 0.262 85 M C 2.223 178.589 176.300 0.110 0.000 1.065 85 M CA 1.578 56.974 55.300 0.159 0.000 1.114 85 M CB -0.659 31.992 32.600 0.085 0.000 1.361 85 M HN 0.148 nan 8.290 nan 0.000 0.408 86 L N -0.460 120.799 121.223 0.061 0.000 2.093 86 L HA -0.202 4.138 4.340 0.000 0.000 0.208 86 L C 2.532 179.389 176.870 -0.021 0.000 1.085 86 L CA 0.831 55.683 54.840 0.020 0.000 0.755 86 L CB -0.612 41.444 42.059 -0.005 0.000 0.904 86 L HN 0.333 nan 8.230 nan 0.000 0.435 87 Q N -0.917 118.840 119.800 -0.071 0.000 2.389 87 Q HA 0.045 4.385 4.340 0.000 0.000 0.204 87 Q C 0.161 175.831 176.000 -0.550 0.000 0.944 87 Q CA 0.885 56.509 55.803 -0.297 0.000 0.908 87 Q CB 0.258 28.782 28.738 -0.356 0.000 1.002 87 Q HN 0.584 nan 8.270 nan 0.000 0.493 88 H N -0.927 118.202 119.070 0.097 0.000 2.490 88 H HA 0.216 4.772 4.556 0.000 0.000 0.230 88 H C -1.986 173.397 175.328 0.091 0.000 1.417 88 H CA -1.643 54.455 56.048 0.083 0.000 1.449 88 H CB 1.233 31.041 29.762 0.077 0.000 1.649 88 H HN -0.040 nan 8.280 nan 0.000 0.519 89 P HA -0.085 nan 4.420 nan 0.000 0.228 89 P C 1.650 179.102 177.300 0.254 0.000 1.151 89 P CA 0.604 63.820 63.100 0.193 0.000 0.770 89 P CB 0.403 32.202 31.700 0.166 0.000 0.786 90 I N -0.948 119.731 120.570 0.182 0.000 2.700 90 I HA -0.174 3.996 4.170 0.000 0.000 0.261 90 I C 1.560 177.776 176.117 0.165 0.000 1.219 90 I CA 0.953 62.354 61.300 0.168 0.000 1.463 90 I CB -0.094 37.959 38.000 0.089 0.000 1.092 90 I HN -0.106 nan 8.210 nan 0.000 0.452 91 L N 0.652 121.969 121.223 0.157 0.000 2.465 91 L HA 0.017 4.357 4.340 0.000 0.000 0.224 91 L C 0.710 177.630 176.870 0.084 0.000 1.145 91 L CA 0.288 55.200 54.840 0.119 0.000 0.834 91 L CB -0.202 41.941 42.059 0.139 0.000 0.944 91 L HN 0.127 nan 8.230 nan 0.000 0.451 92 I N 0.636 121.260 120.570 0.091 0.000 2.337 92 I HA 0.023 4.193 4.170 0.000 0.000 0.291 92 I C 0.542 176.589 176.117 -0.117 0.000 1.046 92 I CA -0.240 61.034 61.300 -0.043 0.000 1.324 92 I CB 0.342 38.273 38.000 -0.116 0.000 1.409 92 I HN 0.099 nan 8.210 nan 0.000 0.494 93 N N 6.824 125.456 118.700 -0.112 0.000 2.326 93 N HA 0.296 5.036 4.740 0.000 0.000 0.239 93 N C -0.473 174.923 175.510 -0.189 0.000 1.301 93 N CA -0.013 52.974 53.050 -0.105 0.000 0.909 93 N CB 0.669 39.112 38.487 -0.073 0.000 1.156 93 N HN 0.543 nan 8.380 nan 0.000 0.462 94 R N 0.227 120.661 120.500 -0.109 0.000 2.680 94 R HA 0.536 4.876 4.340 0.000 0.000 0.269 94 R C -3.332 172.966 176.300 -0.003 0.000 1.026 94 R CA -1.538 54.502 56.100 -0.098 0.000 0.889 94 R CB 0.844 31.127 30.300 -0.028 0.000 1.241 94 R HN 0.337 nan 8.270 nan 0.000 0.463 95 P HA 0.458 nan 4.420 nan 0.000 0.290 95 P C -0.358 176.946 177.300 0.008 0.000 1.275 95 P CA -0.688 62.438 63.100 0.044 0.000 0.841 95 P CB 1.309 33.081 31.700 0.120 0.000 1.042 96 I N 1.784 122.361 120.570 0.011 0.000 2.365 96 I HA 0.303 4.473 4.170 0.000 0.000 0.291 96 I C 0.066 176.272 176.117 0.148 0.000 1.004 96 I CA -0.753 60.566 61.300 0.030 0.000 1.311 96 I CB 1.410 39.356 38.000 -0.089 0.000 1.401 96 I HN 0.001 nan 8.210 nan 0.000 0.491 97 V N 6.930 126.897 119.914 0.089 0.000 2.588 97 V HA 0.437 4.557 4.120 0.000 0.000 0.304 97 V C -0.274 175.862 176.094 0.069 0.000 1.042 97 V CA -0.703 61.645 62.300 0.080 0.000 0.877 97 V CB 2.217 34.056 31.823 0.027 0.000 0.996 97 V HN 0.381 nan 8.190 nan 0.000 0.425 98 V N 3.930 123.890 119.914 0.077 0.000 2.448 98 V HA 0.776 4.896 4.120 0.000 0.000 0.295 98 V C 0.233 176.341 176.094 0.024 0.000 1.025 98 V CA -0.230 62.104 62.300 0.057 0.000 0.859 98 V CB 1.847 33.725 31.823 0.091 0.000 0.988 98 V HN 1.076 nan 8.190 nan 0.000 0.431 99 T N 2.038 116.600 114.554 0.013 0.000 2.864 99 T HA 0.544 4.894 4.350 0.000 0.000 0.289 99 T C -2.354 172.348 174.700 0.003 0.000 1.082 99 T CA -1.995 60.106 62.100 0.002 0.000 1.009 99 T CB 2.184 71.048 68.868 -0.007 0.000 1.234 99 T HN 0.304 nan 8.240 nan 0.000 0.526 100 P HA 0.091 nan 4.420 nan 0.000 0.219 100 P C 1.456 178.756 177.300 -0.001 0.000 1.146 100 P CA 0.755 63.855 63.100 -0.000 0.000 0.808 100 P CB -0.060 31.639 31.700 -0.002 0.000 0.779 101 L N -2.725 118.497 121.223 -0.003 0.000 2.313 101 L HA 0.178 4.518 4.340 0.000 0.000 0.214 101 L C 1.291 178.160 176.870 -0.002 0.000 1.119 101 L CA 0.621 55.459 54.840 -0.003 0.000 0.809 101 L CB -0.614 41.441 42.059 -0.006 0.000 0.933 101 L HN 0.113 nan 8.230 nan 0.000 0.449 102 G N -1.424 107.376 108.800 0.000 0.000 2.324 102 G HA2 0.216 4.176 3.960 0.000 0.000 0.293 102 G HA3 0.216 4.176 3.960 0.000 0.000 0.293 102 G C -1.337 173.566 174.900 0.005 0.000 1.297 102 G CA -0.679 44.422 45.100 0.001 0.000 0.853 102 G HN -0.241 nan 8.290 nan 0.000 0.535 103 T N 1.095 115.651 114.554 0.004 0.000 2.861 103 T HA 0.803 5.153 4.350 0.000 0.000 0.287 103 T C -0.573 174.125 174.700 -0.004 0.000 1.003 103 T CA -0.716 61.388 62.100 0.007 0.000 0.977 103 T CB 1.682 70.555 68.868 0.007 0.000 0.996 103 T HN 0.565 nan 8.240 nan 0.000 0.448 104 R N 1.686 122.184 120.500 -0.003 0.000 2.725 104 R HA 0.438 4.778 4.340 0.000 0.000 0.277 104 R C -1.277 175.013 176.300 -0.017 0.000 0.987 104 R CA -1.125 54.968 56.100 -0.012 0.000 0.901 104 R CB 1.815 32.108 30.300 -0.012 0.000 1.207 104 R HN 0.501 nan 8.270 nan 0.000 0.463 105 L N 2.240 123.447 121.223 -0.028 0.000 2.385 105 L HA 0.193 4.533 4.340 0.000 0.000 0.281 105 L C -0.423 176.434 176.870 -0.021 0.000 1.106 105 L CA -0.153 54.667 54.840 -0.033 0.000 0.856 105 L CB 0.048 42.081 42.059 -0.043 0.000 1.186 105 L HN 0.616 nan 8.230 nan 0.000 0.453 106 C N 6.299 125.592 119.300 -0.013 0.000 2.484 106 C HA 0.384 4.844 4.460 0.000 0.000 0.494 106 C C 0.607 175.595 174.990 -0.004 0.000 1.052 106 C CA -0.589 58.423 59.018 -0.009 0.000 1.307 106 C CB -1.896 25.839 27.740 -0.008 0.000 1.464 106 C HN 0.659 nan 8.230 nan 0.000 0.564 107 R N 2.562 123.057 120.500 -0.008 0.000 2.468 107 R HA 0.380 4.720 4.340 0.000 0.000 0.302 107 R C -2.454 173.843 176.300 -0.005 0.000 1.041 107 R CA -0.826 55.271 56.100 -0.004 0.000 0.899 107 R CB 1.650 31.944 30.300 -0.010 0.000 1.167 107 R HN 0.425 nan 8.270 nan 0.000 0.483 108 P HA 0.063 nan 4.420 nan 0.000 0.274 108 P C 0.611 177.913 177.300 0.003 0.000 1.256 108 P CA -0.441 62.663 63.100 0.007 0.000 0.795 108 P CB 0.937 32.644 31.700 0.011 0.000 1.038 109 S N -0.023 115.684 115.700 0.011 0.000 2.383 109 S HA -0.207 4.263 4.470 0.000 0.000 0.229 109 S C 1.421 176.000 174.600 -0.035 0.000 1.030 109 S CA 1.240 59.438 58.200 -0.004 0.000 1.002 109 S CB -0.951 62.258 63.200 0.015 0.000 0.829 109 S HN 0.698 nan 8.310 nan 0.000 0.467 110 E N 1.640 121.825 120.200 -0.025 0.000 2.472 110 E HA -0.017 4.333 4.350 0.000 0.000 0.200 110 E C 1.755 178.331 176.600 -0.039 0.000 1.046 110 E CA 0.619 56.992 56.400 -0.045 0.000 0.871 110 E CB -0.759 28.932 29.700 -0.014 0.000 0.806 110 E HN 0.483 nan 8.360 nan 0.000 0.533 111 V N 1.451 121.348 119.914 -0.027 0.000 2.568 111 V HA -0.227 3.893 4.120 0.000 0.000 0.253 111 V C 2.455 178.529 176.094 -0.034 0.000 1.072 111 V CA 1.528 63.813 62.300 -0.025 0.000 1.084 111 V CB -0.496 31.317 31.823 -0.017 0.000 0.676 111 V HN 0.239 nan 8.190 nan 0.000 0.469 112 V N -0.182 119.704 119.914 -0.048 0.000 2.720 112 V HA -0.204 3.917 4.120 0.000 0.000 0.256 112 V C 2.095 178.153 176.094 -0.060 0.000 1.082 112 V CA 1.714 63.981 62.300 -0.054 0.000 1.101 112 V CB -0.247 31.532 31.823 -0.073 0.000 0.693 112 V HN 0.547 nan 8.190 nan 0.000 0.479 113 L N -0.331 120.853 121.223 -0.066 0.000 2.191 113 L HA -0.161 4.179 4.340 0.000 0.000 0.212 113 L C 2.219 179.067 176.870 -0.037 0.000 1.103 113 L CA 1.556 56.361 54.840 -0.059 0.000 0.769 113 L CB -0.751 41.275 42.059 -0.055 0.000 0.908 113 L HN 0.337 nan 8.230 nan 0.000 0.438 114 D N 0.567 120.949 120.400 -0.030 0.000 2.144 114 D HA -0.144 4.496 4.640 0.000 0.000 0.199 114 D C 1.926 178.215 176.300 -0.019 0.000 0.984 114 D CA 1.457 55.445 54.000 -0.021 0.000 0.834 114 D CB 0.041 40.831 40.800 -0.017 0.000 0.955 114 D HN 0.572 nan 8.370 nan 0.000 0.465 115 I N -2.712 117.845 120.570 -0.023 0.000 4.018 115 I HA 0.195 4.365 4.170 0.000 0.000 0.337 115 I C -0.021 176.082 176.117 -0.022 0.000 1.327 115 I CA -0.249 61.040 61.300 -0.018 0.000 1.100 115 I CB 0.083 38.075 38.000 -0.014 0.000 1.025 115 I HN -0.258 nan 8.210 nan 0.000 0.396 116 L N 2.040 123.245 121.223 -0.030 0.000 2.361 116 L HA 0.237 4.577 4.340 0.000 0.000 0.278 116 L C 1.213 178.068 176.870 -0.024 0.000 1.113 116 L CA 0.150 54.970 54.840 -0.032 0.000 0.849 116 L CB 1.175 43.206 42.059 -0.047 0.000 1.155 116 L HN 0.254 nan 8.230 nan 0.000 0.452 117 Q N 1.022 120.810 119.800 -0.020 0.000 2.119 117 Q HA -0.069 4.271 4.340 0.000 0.000 0.201 117 Q C -0.282 175.710 176.000 -0.014 0.000 0.972 117 Q CA 0.921 56.716 55.803 -0.014 0.000 0.847 117 Q CB 0.271 29.002 28.738 -0.012 0.000 0.903 117 Q HN 0.627 nan 8.270 nan 0.000 0.433 118 D N -0.236 120.155 120.400 -0.016 0.000 2.163 118 D HA 0.382 5.022 4.640 0.000 0.000 0.248 118 D C -0.737 175.554 176.300 -0.015 0.000 1.035 118 D CA -0.214 53.779 54.000 -0.013 0.000 0.872 118 D CB 1.331 42.124 40.800 -0.011 0.000 1.183 118 D HN 0.122 nan 8.370 nan 0.000 0.445 119 A N 2.221 125.035 122.820 -0.010 0.000 2.466 119 A HA 0.055 4.375 4.320 0.000 0.000 0.238 119 A C 0.584 178.164 177.584 -0.007 0.000 1.074 119 A CA -0.335 51.697 52.037 -0.009 0.000 0.774 119 A CB 0.157 19.156 19.000 -0.002 0.000 1.015 119 A HN 0.398 nan 8.150 nan 0.000 0.498 120 Q N 0.662 120.458 119.800 -0.007 0.000 2.304 120 Q HA -0.032 4.308 4.340 0.000 0.000 0.301 120 Q C 0.528 176.543 176.000 0.024 0.000 1.063 120 Q CA 0.668 56.476 55.803 0.008 0.000 0.947 120 Q CB 0.406 29.158 28.738 0.024 0.000 1.201 120 Q HN 0.734 nan 8.270 nan 0.000 0.389 121 K N 0.510 120.929 120.400 0.032 0.000 2.418 121 K HA 0.097 4.417 4.320 0.000 0.000 0.195 121 K C 0.771 177.392 176.600 0.035 0.000 1.035 121 K CA 0.621 56.925 56.287 0.029 0.000 1.003 121 K CB 0.458 32.974 32.500 0.026 0.000 0.793 121 K HN 0.730 nan 8.250 nan 0.000 0.494 122 G N -0.273 108.558 108.800 0.052 0.000 2.488 122 G HA2 0.488 4.448 3.960 0.000 0.000 0.301 122 G HA3 0.488 4.448 3.960 0.000 0.000 0.301 122 G C -1.613 173.333 174.900 0.076 0.000 1.339 122 G CA -0.584 44.546 45.100 0.051 0.000 0.803 122 G HN 0.070 nan 8.290 nan 0.000 0.482 123 A N -0.770 122.085 122.820 0.058 0.000 2.507 123 A HA 0.533 4.853 4.320 0.000 0.000 0.235 123 A C -0.844 176.808 177.584 0.113 0.000 1.070 123 A CA 0.421 52.501 52.037 0.071 0.000 0.768 123 A CB 0.091 19.107 19.000 0.026 0.000 1.011 123 A HN 1.478 nan 8.150 nan 0.000 0.502 124 F N 0.939 120.889 119.950 0.000 0.000 2.536 124 F HA 0.518 5.046 4.527 0.000 0.000 0.322 124 F C -0.130 175.672 175.800 0.002 0.000 1.144 124 F CA 0.009 58.010 58.000 0.001 0.000 0.924 124 F CB 2.176 41.177 39.000 0.001 0.000 1.181 124 F HN 0.493 nan 8.300 nan 0.000 0.438 125 T N 5.834 120.029 114.554 -0.599 0.000 2.812 125 T HA 0.345 4.695 4.350 0.000 0.000 0.282 125 T C -0.383 173.976 174.700 -0.568 0.000 0.990 125 T CA -0.896 60.978 62.100 -0.376 0.000 0.960 125 T CB 1.411 70.139 68.868 -0.233 0.000 0.948 125 T HN 0.457 nan 8.240 nan 0.000 0.438 126 K N 1.838 122.146 120.400 -0.153 0.000 2.286 126 K HA 0.028 4.348 4.320 0.000 0.000 0.256 126 K C 1.661 178.216 176.600 -0.075 0.000 0.999 126 K CA -0.199 56.087 56.287 -0.002 0.000 0.908 126 K CB 0.666 33.235 32.500 0.114 0.000 0.981 126 K HN 0.761 nan 8.250 nan 0.000 0.500 127 E N 1.012 121.207 120.200 -0.009 0.000 2.204 127 E HA -0.229 4.121 4.350 0.000 0.000 0.195 127 E C 0.709 177.299 176.600 -0.017 0.000 0.990 127 E CA 1.568 57.955 56.400 -0.021 0.000 0.821 127 E CB -0.124 29.586 29.700 0.016 0.000 0.750 127 E HN 0.618 nan 8.360 nan 0.000 0.477 128 D N -0.096 120.302 120.400 -0.002 0.000 2.340 128 D HA 0.061 4.701 4.640 0.000 0.000 0.220 128 D C 1.321 177.613 176.300 -0.012 0.000 1.039 128 D CA 0.607 54.606 54.000 -0.003 0.000 0.866 128 D CB 0.479 41.284 40.800 0.009 0.000 0.913 128 D HN 0.361 nan 8.370 nan 0.000 0.523 129 G N 0.443 109.227 108.800 -0.028 0.000 2.176 129 G HA2 -0.286 3.674 3.960 0.000 0.000 0.232 129 G HA3 -0.286 3.674 3.960 0.000 0.000 0.232 129 G C -0.014 174.873 174.900 -0.022 0.000 0.986 129 G CA 0.038 45.118 45.100 -0.034 0.000 0.643 129 G HN 0.541 nan 8.290 nan 0.000 0.522 130 E N 1.460 121.657 120.200 -0.004 0.000 2.328 130 E HA 0.301 4.651 4.350 0.000 0.000 0.265 130 E C 0.364 176.976 176.600 0.020 0.000 1.057 130 E CA -0.225 56.183 56.400 0.014 0.000 0.916 130 E CB 0.200 29.921 29.700 0.033 0.000 0.993 130 E HN 0.333 nan 8.360 nan 0.000 0.446 131 K N 2.994 123.405 120.400 0.018 0.000 2.350 131 K HA 0.081 4.401 4.320 0.000 0.000 0.279 131 K C 0.389 177.030 176.600 0.069 0.000 1.027 131 K CA -0.432 55.872 56.287 0.028 0.000 0.969 131 K CB 1.409 33.918 32.500 0.015 0.000 0.954 131 K HN 0.376 nan 8.250 nan 0.000 0.474 132 V N 2.312 122.298 119.914 0.120 0.000 2.840 132 V HA 0.022 4.142 4.120 0.000 0.000 0.234 132 V C 0.127 176.286 176.094 0.109 0.000 1.159 132 V CA 0.163 62.550 62.300 0.145 0.000 1.194 132 V CB 1.000 32.981 31.823 0.263 0.000 0.971 132 V HN 0.650 nan 8.190 nan 0.000 0.494 133 V N 0.061 120.057 119.914 0.135 0.000 2.735 133 V HA 0.740 4.860 4.120 0.000 0.000 0.310 133 V C -0.991 175.148 176.094 0.074 0.000 1.061 133 V CA -0.881 61.472 62.300 0.088 0.000 0.913 133 V CB 1.773 33.643 31.823 0.078 0.000 1.005 133 V HN 0.513 nan 8.190 nan 0.000 0.428 134 D N 1.918 122.346 120.400 0.047 0.000 2.478 134 D HA 0.250 4.891 4.640 0.000 0.000 0.269 134 D C 0.870 177.190 176.300 0.033 0.000 1.232 134 D CA -0.171 53.849 54.000 0.034 0.000 1.059 134 D CB 0.834 41.647 40.800 0.022 0.000 1.104 134 D HN 0.625 nan 8.370 nan 0.000 0.566 135 E N -0.486 119.728 120.200 0.023 0.000 2.150 135 E HA -0.057 4.293 4.350 0.000 0.000 0.193 135 E C 1.860 178.472 176.600 0.020 0.000 0.985 135 E CA 1.522 57.935 56.400 0.022 0.000 0.814 135 E CB -0.685 29.024 29.700 0.014 0.000 0.752 135 E HN 0.515 nan 8.360 nan 0.000 0.466 136 A N -0.613 122.217 122.820 0.018 0.000 2.067 136 A HA 0.188 4.508 4.320 0.000 0.000 0.219 136 A C 1.900 179.494 177.584 0.017 0.000 1.158 136 A CA 1.392 53.438 52.037 0.015 0.000 0.661 136 A CB -0.587 18.420 19.000 0.012 0.000 0.801 136 A HN 0.519 nan 8.150 nan 0.000 0.452 137 G N -1.388 107.426 108.800 0.023 0.000 2.163 137 G HA2 -0.224 3.736 3.960 0.000 0.000 0.213 137 G HA3 -0.224 3.736 3.960 0.000 0.000 0.213 137 G C 0.188 175.101 174.900 0.021 0.000 0.991 137 G CA 0.349 45.462 45.100 0.023 0.000 0.653 137 G HN 0.699 nan 8.290 nan 0.000 0.518 138 K N 0.986 121.398 120.400 0.021 0.000 2.249 138 K HA 0.450 4.770 4.320 0.000 0.000 0.280 138 K C 0.626 177.240 176.600 0.023 0.000 1.033 138 K CA -0.852 55.446 56.287 0.018 0.000 0.946 138 K CB 0.351 32.860 32.500 0.015 0.000 1.005 138 K HN 0.023 nan 8.250 nan 0.000 0.469 139 R N 3.365 123.877 120.500 0.020 0.000 2.522 139 R HA 0.074 4.414 4.340 0.000 0.000 0.284 139 R C 0.058 176.372 176.300 0.023 0.000 1.032 139 R CA 0.052 56.166 56.100 0.024 0.000 1.049 139 R CB -0.046 30.264 30.300 0.016 0.000 0.956 139 R HN 0.509 nan 8.270 nan 0.000 0.422 140 L N 0.000 121.240 121.223 0.029 0.000 2.949 140 L HA 0.000 4.340 4.340 0.000 0.000 0.249 140 L CA 0.000 54.854 54.840 0.023 0.000 0.813 140 L CB 0.000 42.075 42.059 0.026 0.000 0.961 140 L HN 0.000 nan 8.230 nan 0.000 0.502