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 2fj1_1_A DATA FIRST_RESID 2 DATA SEQUENCE SRLNRESVID AALELLNETG IDGLTTRKLA QKLGIEQPTL YWHVKNKRAL DATA SEQUENCE LDALAVEILA RHHDYSLPAA GESWQSFLRN NAMSFRRALL RYRDGAKVHL DATA SEQUENCE GTRPDEKQYD TVETQLRFMT ENGFSLRDGL YAISAVSHFT LGAVLEQQEH DATA SEQUENCE TAALTDRPAA PDENLPPLLR EALQIMDSDD GEQAFLHGLE SLIRGFEVQL DATA SEQUENCE TALLQIV 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.562 174.600 -0.063 0.000 1.055 2 S CA 0.000 58.173 58.200 -0.046 0.000 1.107 2 S CB 0.000 63.171 63.200 -0.048 0.000 0.593 3 R N 1.293 121.758 120.500 -0.059 0.000 2.543 3 R HA 0.355 4.694 4.340 -0.001 0.000 0.277 3 R C -0.482 175.751 176.300 -0.111 0.000 1.074 3 R CA 0.054 56.112 56.100 -0.069 0.000 1.076 3 R CB 0.193 30.466 30.300 -0.045 0.000 0.993 3 R HN 0.511 nan 8.270 nan 0.000 0.459 4 L N 4.268 125.397 121.223 -0.157 0.000 3.083 4 L HA 0.164 4.503 4.340 -0.001 0.000 0.286 4 L C -0.216 176.544 176.870 -0.184 0.000 1.307 4 L CA -0.704 53.960 54.840 -0.293 0.000 0.897 4 L CB -0.036 41.623 42.059 -0.667 0.000 1.306 4 L HN 0.586 nan 8.230 nan 0.000 0.569 5 N N -0.177 118.490 118.700 -0.056 0.000 2.408 5 N HA 0.089 4.828 4.740 -0.001 0.000 0.260 5 N C 1.047 176.569 175.510 0.020 0.000 1.242 5 N CA -0.600 52.465 53.050 0.026 0.000 0.959 5 N CB 0.728 39.232 38.487 0.028 0.000 1.201 5 N HN 0.142 nan 8.380 nan 0.000 0.511 6 R N -0.075 120.459 120.500 0.056 0.000 2.096 6 R HA -0.258 4.081 4.340 -0.001 0.000 0.240 6 R C 1.640 177.942 176.300 0.003 0.000 1.139 6 R CA 2.030 58.152 56.100 0.036 0.000 0.952 6 R CB -0.312 30.009 30.300 0.035 0.000 0.854 6 R HN 0.864 nan 8.270 nan 0.000 0.436 7 E N -0.270 119.930 120.200 -0.000 0.000 2.118 7 E HA -0.169 4.180 4.350 -0.001 0.000 0.195 7 E C 1.654 178.244 176.600 -0.016 0.000 0.992 7 E CA 1.650 58.044 56.400 -0.010 0.000 0.804 7 E CB -0.004 29.693 29.700 -0.005 0.000 0.741 7 E HN 0.365 nan 8.360 nan 0.000 0.458 8 S N -0.278 115.410 115.700 -0.021 0.000 2.371 8 S HA -0.096 4.374 4.470 -0.001 0.000 0.224 8 S C 1.965 176.543 174.600 -0.036 0.000 1.029 8 S CA 0.960 59.142 58.200 -0.030 0.000 0.978 8 S CB 0.018 63.191 63.200 -0.044 0.000 0.833 8 S HN 0.164 nan 8.310 nan 0.000 0.466 9 V N 2.497 122.386 119.914 -0.042 0.000 2.295 9 V HA -0.146 3.973 4.120 -0.001 0.000 0.246 9 V C 2.205 178.279 176.094 -0.033 0.000 1.049 9 V CA 1.234 63.510 62.300 -0.040 0.000 1.024 9 V CB -0.602 31.204 31.823 -0.028 0.000 0.648 9 V HN 0.407 nan 8.190 nan 0.000 0.447 10 I N 0.278 120.828 120.570 -0.034 0.000 2.163 10 I HA -0.211 3.958 4.170 -0.001 0.000 0.243 10 I C 2.379 178.462 176.117 -0.056 0.000 1.085 10 I CA 1.655 62.925 61.300 -0.050 0.000 1.347 10 I CB -1.444 36.525 38.000 -0.051 0.000 1.044 10 I HN 0.369 nan 8.210 nan 0.000 0.408 11 D N 1.250 121.629 120.400 -0.035 0.000 2.126 11 D HA -0.201 4.439 4.640 -0.001 0.000 0.190 11 D C 2.214 178.503 176.300 -0.018 0.000 1.001 11 D CA 1.942 55.931 54.000 -0.020 0.000 0.841 11 D CB -0.132 40.667 40.800 -0.000 0.000 0.949 11 D HN 0.355 nan 8.370 nan 0.000 0.446 12 A N 1.076 123.884 122.820 -0.020 0.000 1.933 12 A HA -0.025 4.294 4.320 -0.001 0.000 0.218 12 A C 2.341 179.913 177.584 -0.020 0.000 1.175 12 A CA 2.213 54.242 52.037 -0.014 0.000 0.628 12 A CB -0.602 18.387 19.000 -0.018 0.000 0.814 12 A HN 0.258 nan 8.150 nan 0.000 0.444 13 A N -0.755 122.044 122.820 -0.035 0.000 1.930 13 A HA 0.025 4.345 4.320 -0.001 0.000 0.217 13 A C 1.986 179.528 177.584 -0.069 0.000 1.175 13 A CA 1.591 53.602 52.037 -0.044 0.000 0.627 13 A CB -0.442 18.529 19.000 -0.049 0.000 0.815 13 A HN 0.381 nan 8.150 nan 0.000 0.443 14 L N -0.021 121.137 121.223 -0.108 0.000 2.056 14 L HA -0.108 4.231 4.340 -0.001 0.000 0.207 14 L C 2.350 179.206 176.870 -0.023 0.000 1.078 14 L CA 1.857 56.584 54.840 -0.187 0.000 0.749 14 L CB -1.177 40.700 42.059 -0.303 0.000 0.901 14 L HN 0.485 nan 8.230 nan 0.000 0.433 15 E N -0.914 119.301 120.200 0.025 0.000 2.077 15 E HA -0.260 4.089 4.350 -0.001 0.000 0.193 15 E C 2.124 178.751 176.600 0.045 0.000 0.989 15 E CA 1.037 57.475 56.400 0.063 0.000 0.800 15 E CB -0.197 29.528 29.700 0.041 0.000 0.746 15 E HN 0.206 nan 8.360 nan 0.000 0.452 16 L N 1.099 122.333 121.223 0.019 0.000 2.079 16 L HA -0.173 4.166 4.340 -0.001 0.000 0.210 16 L C 2.200 179.082 176.870 0.020 0.000 1.081 16 L CA 1.242 56.091 54.840 0.015 0.000 0.752 16 L CB -0.528 41.534 42.059 0.004 0.000 0.896 16 L HN 0.149 nan 8.230 nan 0.000 0.433 17 L N -0.087 121.145 121.223 0.016 0.000 2.012 17 L HA -0.225 4.114 4.340 -0.001 0.000 0.210 17 L C 2.226 179.134 176.870 0.063 0.000 1.073 17 L CA 1.778 56.634 54.840 0.026 0.000 0.748 17 L CB -1.147 40.910 42.059 -0.003 0.000 0.891 17 L HN 0.339 nan 8.230 nan 0.000 0.431 18 N N -0.033 118.730 118.700 0.105 0.000 2.258 18 N HA -0.203 4.536 4.740 -0.001 0.000 0.187 18 N C 1.764 177.303 175.510 0.050 0.000 1.012 18 N CA 1.553 54.663 53.050 0.100 0.000 0.870 18 N CB -0.046 38.517 38.487 0.126 0.000 0.977 18 N HN 0.594 nan 8.380 nan 0.000 0.434 19 E N -1.329 118.894 120.200 0.038 0.000 2.102 19 E HA 0.002 4.351 4.350 -0.001 0.000 0.190 19 E C 1.503 178.113 176.600 0.016 0.000 0.971 19 E CA 1.291 57.704 56.400 0.022 0.000 0.821 19 E CB 0.195 29.906 29.700 0.019 0.000 0.777 19 E HN 0.453 nan 8.360 nan 0.000 0.460 20 T N -2.656 111.908 114.554 0.017 0.000 3.003 20 T HA 0.387 4.736 4.350 -0.001 0.000 0.261 20 T C 0.924 175.630 174.700 0.011 0.000 1.003 20 T CA 0.125 62.232 62.100 0.011 0.000 0.917 20 T CB 0.669 69.543 68.868 0.009 0.000 1.084 20 T HN 0.257 nan 8.240 nan 0.000 0.522 21 G N 1.599 110.409 108.800 0.016 0.000 2.888 21 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.441 21 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.441 21 G C 0.481 175.388 174.900 0.011 0.000 1.461 21 G CA -0.131 44.977 45.100 0.015 0.000 0.897 21 G HN 0.554 nan 8.290 nan 0.000 0.547 22 I N -0.549 120.027 120.570 0.010 0.000 2.546 22 I HA -0.057 4.112 4.170 -0.001 0.000 0.255 22 I C 1.792 177.913 176.117 0.006 0.000 1.163 22 I CA 1.918 63.222 61.300 0.007 0.000 1.457 22 I CB -0.112 37.893 38.000 0.008 0.000 1.092 22 I HN 0.553 nan 8.210 nan 0.000 0.434 23 D N 0.568 120.971 120.400 0.006 0.000 2.249 23 D HA -0.010 4.630 4.640 -0.001 0.000 0.205 23 D C 1.898 178.201 176.300 0.006 0.000 0.962 23 D CA 1.105 55.108 54.000 0.005 0.000 0.860 23 D CB 0.028 40.830 40.800 0.004 0.000 0.955 23 D HN 0.473 nan 8.370 nan 0.000 0.505 24 G N 0.438 109.241 108.800 0.006 0.000 2.985 24 G HA2 0.032 3.991 3.960 -0.001 0.000 0.209 24 G HA3 0.032 3.991 3.960 -0.001 0.000 0.209 24 G C 0.522 175.427 174.900 0.007 0.000 1.165 24 G CA -0.219 44.885 45.100 0.006 0.000 0.776 24 G HN 0.124 nan 8.290 nan 0.000 0.541 25 L N 3.155 124.382 121.223 0.007 0.000 2.328 25 L HA 0.460 4.799 4.340 -0.001 0.000 0.280 25 L C 0.502 177.377 176.870 0.009 0.000 1.111 25 L CA -0.344 54.499 54.840 0.006 0.000 0.909 25 L CB 0.172 42.232 42.059 0.002 0.000 1.277 25 L HN 0.043 nan 8.230 nan 0.000 0.433 26 T N -0.974 113.587 114.554 0.012 0.000 2.925 26 T HA 0.263 4.612 4.350 -0.001 0.000 0.285 26 T C 1.158 175.872 174.700 0.023 0.000 1.021 26 T CA -0.147 61.963 62.100 0.017 0.000 1.042 26 T CB 1.493 70.372 68.868 0.017 0.000 1.037 26 T HN 0.376 nan 8.240 nan 0.000 0.481 27 T N 0.791 115.365 114.554 0.033 0.000 2.653 27 T HA -0.198 4.152 4.350 -0.001 0.000 0.268 27 T C 1.976 176.703 174.700 0.045 0.000 1.035 27 T CA 1.955 64.084 62.100 0.048 0.000 1.154 27 T CB -0.423 68.484 68.868 0.066 0.000 0.862 27 T HN 0.708 nan 8.240 nan 0.000 0.441 28 R N 0.396 120.918 120.500 0.036 0.000 2.091 28 R HA -0.107 4.232 4.340 -0.001 0.000 0.238 28 R C 2.230 178.544 176.300 0.023 0.000 1.136 28 R CA 1.736 57.853 56.100 0.029 0.000 0.959 28 R CB -0.106 30.207 30.300 0.022 0.000 0.856 28 R HN 0.225 nan 8.270 nan 0.000 0.437 29 K N 0.189 120.600 120.400 0.019 0.000 2.167 29 K HA -0.068 4.251 4.320 -0.001 0.000 0.203 29 K C 1.820 178.428 176.600 0.014 0.000 1.052 29 K CA 0.524 56.819 56.287 0.014 0.000 0.956 29 K CB -0.158 32.349 32.500 0.011 0.000 0.735 29 K HN 0.067 nan 8.250 nan 0.000 0.451 30 L N 0.582 121.815 121.223 0.017 0.000 2.046 30 L HA -0.069 4.270 4.340 -0.001 0.000 0.208 30 L C 1.959 178.838 176.870 0.015 0.000 1.077 30 L CA 1.806 56.654 54.840 0.013 0.000 0.747 30 L CB -0.817 41.251 42.059 0.015 0.000 0.896 30 L HN 0.157 nan 8.230 nan 0.000 0.432 31 A N -0.911 121.924 122.820 0.025 0.000 1.865 31 A HA -0.296 4.023 4.320 -0.001 0.000 0.217 31 A C 2.159 179.752 177.584 0.015 0.000 1.191 31 A CA 2.000 54.053 52.037 0.027 0.000 0.623 31 A CB -0.700 18.324 19.000 0.041 0.000 0.826 31 A HN 0.641 nan 8.150 nan 0.000 0.444 32 Q N -0.806 119.002 119.800 0.013 0.000 2.077 32 Q HA -0.267 4.072 4.340 -0.001 0.000 0.206 32 Q C 2.194 178.197 176.000 0.004 0.000 0.989 32 Q CA 2.057 57.864 55.803 0.008 0.000 0.853 32 Q CB -0.243 28.500 28.738 0.008 0.000 0.907 32 Q HN 0.671 nan 8.270 nan 0.000 0.418 33 K N 0.794 121.195 120.400 0.003 0.000 2.147 33 K HA -0.113 4.206 4.320 -0.001 0.000 0.205 33 K C 1.554 178.150 176.600 -0.005 0.000 1.049 33 K CA 0.972 57.259 56.287 0.000 0.000 0.936 33 K CB 0.041 32.541 32.500 0.001 0.000 0.722 33 K HN 0.139 nan 8.250 nan 0.000 0.446 34 L N -0.722 120.496 121.223 -0.008 0.000 2.567 34 L HA 0.198 4.537 4.340 -0.001 0.000 0.225 34 L C 0.796 177.655 176.870 -0.018 0.000 1.119 34 L CA 0.304 55.133 54.840 -0.018 0.000 0.871 34 L CB 0.194 42.236 42.059 -0.028 0.000 1.036 34 L HN 0.502 nan 8.230 nan 0.000 0.459 35 G N 1.778 110.573 108.800 -0.009 0.000 2.225 35 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.264 35 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.264 35 G C 0.048 174.943 174.900 -0.007 0.000 1.060 35 G CA 0.666 45.761 45.100 -0.008 0.000 0.833 35 G HN 0.474 nan 8.290 nan 0.000 0.498 36 I N -4.840 115.730 120.570 -0.000 0.000 3.145 36 I HA 0.858 5.027 4.170 -0.001 0.000 0.313 36 I C -0.128 176.000 176.117 0.019 0.000 1.122 36 I CA -1.651 59.653 61.300 0.006 0.000 0.987 36 I CB 1.640 39.643 38.000 0.005 0.000 1.236 36 I HN -0.103 nan 8.210 nan 0.000 0.453 37 E N 1.665 121.881 120.200 0.027 0.000 2.314 37 E HA 0.211 4.560 4.350 -0.001 0.000 0.262 37 E C 0.129 176.766 176.600 0.062 0.000 1.093 37 E CA -0.485 55.937 56.400 0.036 0.000 0.908 37 E CB 1.282 31.000 29.700 0.031 0.000 1.091 37 E HN 0.658 nan 8.360 nan 0.000 0.425 38 Q N 0.204 120.042 119.800 0.063 0.000 2.084 38 Q HA -0.119 4.220 4.340 -0.001 0.000 0.202 38 Q C -0.767 175.319 176.000 0.142 0.000 0.978 38 Q CA 1.521 57.378 55.803 0.091 0.000 0.844 38 Q CB -0.947 27.829 28.738 0.063 0.000 0.898 38 Q HN 0.359 nan 8.270 nan 0.000 0.426 39 P HA -0.125 nan 4.420 nan 0.000 0.218 39 P C 1.104 178.546 177.300 0.236 0.000 1.148 39 P CA 1.392 64.586 63.100 0.156 0.000 0.822 39 P CB -0.052 31.698 31.700 0.085 0.000 0.784 40 T N -0.236 114.422 114.554 0.174 0.000 2.746 40 T HA -0.134 4.215 4.350 -0.001 0.000 0.267 40 T C 1.649 176.535 174.700 0.309 0.000 1.039 40 T CA 0.953 63.167 62.100 0.190 0.000 1.142 40 T CB -0.866 68.060 68.868 0.098 0.000 0.866 40 T HN 0.011 nan 8.240 nan 0.000 0.444 41 L N 0.343 121.715 121.223 0.249 0.000 2.093 41 L HA 0.001 4.341 4.340 -0.001 0.000 0.208 41 L C 2.094 179.144 176.870 0.300 0.000 1.085 41 L CA 1.591 56.582 54.840 0.252 0.000 0.755 41 L CB -0.873 41.279 42.059 0.156 0.000 0.904 41 L HN 0.284 nan 8.230 nan 0.000 0.435 42 Y N -1.553 118.851 120.300 0.173 0.000 2.256 42 Y HA -0.316 4.233 4.550 -0.002 0.000 0.288 42 Y C 2.211 178.199 175.900 0.146 0.000 1.155 42 Y CA 1.845 60.024 58.100 0.131 0.000 1.203 42 Y CB -0.577 37.939 38.460 0.094 0.000 0.980 42 Y HN 0.420 nan 8.280 nan 0.000 0.530 43 W N 0.129 121.414 121.300 -0.024 0.000 2.363 43 W HA -0.213 4.448 4.660 0.000 0.000 0.296 43 W C 2.002 178.299 176.519 -0.369 0.000 1.212 43 W CA 2.527 59.748 57.345 -0.206 0.000 1.260 43 W CB -0.322 29.029 29.460 -0.183 0.000 1.131 43 W HN 0.193 nan 8.180 nan 0.000 0.530 44 H N -2.186 117.052 119.070 0.279 0.000 2.431 44 H HA 0.148 4.703 4.556 -0.001 0.000 0.295 44 H C -0.243 175.060 175.328 -0.041 0.000 1.038 44 H CA 1.312 57.461 56.048 0.167 0.000 1.360 44 H CB 0.042 29.928 29.762 0.207 0.000 1.433 44 H HN -0.260 nan 8.280 nan 0.000 0.536 45 V N 1.803 121.722 119.914 0.010 0.000 2.462 45 V HA 0.107 4.226 4.120 -0.001 0.000 0.288 45 V C 0.236 176.226 176.094 -0.173 0.000 1.020 45 V CA -0.746 61.525 62.300 -0.047 0.000 0.857 45 V CB 1.819 33.660 31.823 0.030 0.000 1.013 45 V HN 0.182 nan 8.190 nan 0.000 0.431 46 K N 2.973 123.214 120.400 -0.265 0.000 2.148 46 K HA 0.019 4.338 4.320 -0.001 0.000 0.204 46 K C 0.593 177.178 176.600 -0.025 0.000 1.050 46 K CA 1.183 57.260 56.287 -0.349 0.000 0.942 46 K CB -0.007 32.327 32.500 -0.276 0.000 0.724 46 K HN 0.936 nan 8.250 nan 0.000 0.446 47 N N -2.136 116.563 118.700 -0.001 0.000 3.179 47 N HA 0.068 4.807 4.740 -0.001 0.000 0.250 47 N C 0.077 175.601 175.510 0.024 0.000 1.507 47 N CA -0.718 52.362 53.050 0.049 0.000 0.883 47 N CB 0.858 39.380 38.487 0.058 0.000 1.435 47 N HN -0.266 nan 8.380 nan 0.000 0.532 48 K N -0.419 119.998 120.400 0.028 0.000 2.097 48 K HA -0.090 4.230 4.320 -0.001 0.000 0.206 48 K C 1.777 178.378 176.600 0.002 0.000 1.049 48 K CA 1.335 57.631 56.287 0.015 0.000 0.933 48 K CB -0.045 32.465 32.500 0.017 0.000 0.717 48 K HN 0.475 nan 8.250 nan 0.000 0.442 49 R N 0.553 121.054 120.500 0.001 0.000 2.081 49 R HA -0.065 4.274 4.340 -0.001 0.000 0.235 49 R C 1.936 178.225 176.300 -0.018 0.000 1.131 49 R CA 1.797 57.893 56.100 -0.007 0.000 0.960 49 R CB -0.640 29.657 30.300 -0.004 0.000 0.856 49 R HN 0.282 nan 8.270 nan 0.000 0.436 50 A N 0.343 123.151 122.820 -0.021 0.000 1.930 50 A HA -0.084 4.235 4.320 -0.001 0.000 0.217 50 A C 2.038 179.602 177.584 -0.033 0.000 1.175 50 A CA 1.354 53.370 52.037 -0.033 0.000 0.627 50 A CB -0.638 18.334 19.000 -0.047 0.000 0.815 50 A HN 0.384 nan 8.150 nan 0.000 0.443 51 L N -0.305 120.904 121.223 -0.024 0.000 2.056 51 L HA -0.064 4.275 4.340 -0.001 0.000 0.207 51 L C 2.245 179.096 176.870 -0.032 0.000 1.078 51 L CA 1.621 56.446 54.840 -0.025 0.000 0.749 51 L CB -0.435 41.615 42.059 -0.015 0.000 0.901 51 L HN 0.385 nan 8.230 nan 0.000 0.433 52 L N -0.715 120.492 121.223 -0.027 0.000 2.056 52 L HA -0.197 4.143 4.340 -0.001 0.000 0.207 52 L C 2.269 179.115 176.870 -0.040 0.000 1.078 52 L CA 1.220 56.042 54.840 -0.031 0.000 0.749 52 L CB -0.842 41.204 42.059 -0.022 0.000 0.901 52 L HN 0.279 nan 8.230 nan 0.000 0.433 53 D N 0.315 120.691 120.400 -0.040 0.000 2.133 53 D HA -0.209 4.430 4.640 -0.001 0.000 0.195 53 D C 2.179 178.449 176.300 -0.049 0.000 0.997 53 D CA 1.645 55.615 54.000 -0.049 0.000 0.840 53 D CB -0.044 40.730 40.800 -0.044 0.000 0.947 53 D HN 0.350 nan 8.370 nan 0.000 0.452 54 A N 0.386 123.179 122.820 -0.046 0.000 1.898 54 A HA -0.116 4.203 4.320 -0.001 0.000 0.216 54 A C 2.109 179.663 177.584 -0.050 0.000 1.181 54 A CA 0.775 52.785 52.037 -0.046 0.000 0.620 54 A CB -0.579 18.395 19.000 -0.043 0.000 0.819 54 A HN 0.132 nan 8.150 nan 0.000 0.442 55 L N -0.228 120.961 121.223 -0.057 0.000 2.079 55 L HA -0.147 4.192 4.340 -0.001 0.000 0.210 55 L C 2.941 179.782 176.870 -0.049 0.000 1.081 55 L CA 1.824 56.619 54.840 -0.075 0.000 0.752 55 L CB -1.173 40.836 42.059 -0.084 0.000 0.896 55 L HN 0.419 nan 8.230 nan 0.000 0.433 56 A N -1.338 121.463 122.820 -0.032 0.000 1.902 56 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 56 A C 2.375 179.979 177.584 0.033 0.000 1.181 56 A CA 1.932 53.968 52.037 -0.001 0.000 0.623 56 A CB -0.779 18.170 19.000 -0.085 0.000 0.818 56 A HN 0.234 nan 8.150 nan 0.000 0.443 57 V N -0.079 119.834 119.914 -0.001 0.000 2.379 57 V HA -0.141 3.978 4.120 -0.001 0.000 0.245 57 V C 2.507 178.611 176.094 0.017 0.000 1.044 57 V CA 1.842 64.153 62.300 0.017 0.000 1.036 57 V CB -0.612 31.202 31.823 -0.015 0.000 0.664 57 V HN 0.487 nan 8.190 nan 0.000 0.453 58 E N 0.048 120.236 120.200 -0.019 0.000 2.106 58 E HA -0.120 4.230 4.350 -0.001 0.000 0.192 58 E C 2.196 178.764 176.600 -0.054 0.000 0.984 58 E CA 1.087 57.460 56.400 -0.044 0.000 0.806 58 E CB -0.228 29.428 29.700 -0.074 0.000 0.750 58 E HN 0.552 nan 8.360 nan 0.000 0.458 59 I N 1.025 121.580 120.570 -0.026 0.000 2.194 59 I HA -0.315 3.855 4.170 -0.001 0.000 0.246 59 I C 2.401 178.572 176.117 0.089 0.000 1.093 59 I CA 1.107 62.434 61.300 0.045 0.000 1.355 59 I CB -0.221 37.850 38.000 0.117 0.000 1.046 59 I HN 0.078 nan 8.210 nan 0.000 0.413 60 L N -0.033 121.270 121.223 0.132 0.000 2.109 60 L HA -0.112 4.227 4.340 -0.001 0.000 0.207 60 L C 2.815 179.779 176.870 0.156 0.000 1.086 60 L CA 1.065 56.028 54.840 0.205 0.000 0.760 60 L CB -0.761 41.445 42.059 0.245 0.000 0.910 60 L HN 0.220 nan 8.230 nan 0.000 0.437 61 A N 0.281 123.142 122.820 0.067 0.000 1.972 61 A HA -0.190 4.129 4.320 -0.001 0.000 0.219 61 A C 2.387 179.959 177.584 -0.020 0.000 1.169 61 A CA 1.459 53.514 52.037 0.029 0.000 0.635 61 A CB -0.366 18.636 19.000 0.002 0.000 0.810 61 A HN 0.341 nan 8.150 nan 0.000 0.446 62 R N -2.130 118.291 120.500 -0.131 0.000 2.112 62 R HA 0.045 4.384 4.340 -0.001 0.000 0.216 62 R C 1.125 177.290 176.300 -0.225 0.000 1.080 62 R CA 1.175 57.105 56.100 -0.283 0.000 0.996 62 R CB -0.033 29.898 30.300 -0.616 0.000 0.902 62 R HN 0.592 nan 8.270 nan 0.000 0.449 63 H N -2.286 116.878 119.070 0.157 0.000 3.058 63 H HA 0.124 4.679 4.556 -0.002 0.000 0.266 63 H C -0.380 175.073 175.328 0.208 0.000 1.135 63 H CA -0.143 55.997 56.048 0.153 0.000 1.174 63 H CB 0.168 30.015 29.762 0.141 0.000 1.581 63 H HN 0.070 nan 8.280 nan 0.000 0.553 64 H N 3.092 122.277 119.070 0.192 0.000 2.787 64 H HA 0.111 4.666 4.556 -0.002 0.000 0.275 64 H C 0.698 176.114 175.328 0.147 0.000 1.183 64 H CA -0.725 55.433 56.048 0.184 0.000 1.290 64 H CB 0.288 30.169 29.762 0.200 0.000 1.438 64 H HN 0.273 nan 8.280 nan 0.000 0.487 65 D N 3.026 123.496 120.400 0.117 0.000 2.349 65 D HA -0.114 4.525 4.640 -0.001 0.000 0.214 65 D C -0.260 176.029 176.300 -0.018 0.000 1.063 65 D CA 0.005 54.034 54.000 0.048 0.000 0.847 65 D CB 0.212 41.083 40.800 0.118 0.000 0.933 65 D HN 0.403 nan 8.370 nan 0.000 0.513 66 Y N 1.722 121.909 120.300 -0.189 0.000 2.470 66 Y HA 0.201 4.751 4.550 -0.001 0.000 0.352 66 Y C 0.966 176.722 175.900 -0.240 0.000 0.967 66 Y CA -0.784 57.237 58.100 -0.132 0.000 1.121 66 Y CB 0.733 39.182 38.460 -0.018 0.000 1.149 66 Y HN -0.048 nan 8.280 nan 0.000 0.641 67 S N -0.368 115.206 115.700 -0.210 0.000 2.524 67 S HA 0.331 4.801 4.470 -0.001 0.000 0.216 67 S C 0.056 174.741 174.600 0.142 0.000 0.987 67 S CA 0.093 58.220 58.200 -0.122 0.000 0.909 67 S CB 0.478 63.571 63.200 -0.178 0.000 0.781 67 S HN 0.315 nan 8.310 nan 0.000 0.521 68 L N 1.815 123.077 121.223 0.066 0.000 2.401 68 L HA 0.549 4.888 4.340 -0.001 0.000 0.266 68 L C -2.867 173.892 176.870 -0.185 0.000 0.991 68 L CA -2.748 52.021 54.840 -0.117 0.000 0.818 68 L CB 2.204 44.145 42.059 -0.197 0.000 1.321 68 L HN -0.151 nan 8.230 nan 0.000 0.413 69 P HA 0.101 nan 4.420 nan 0.000 0.268 69 P C -0.528 176.611 177.300 -0.268 0.000 1.204 69 P CA -0.176 62.584 63.100 -0.567 0.000 0.768 69 P CB 0.741 31.596 31.700 -1.409 0.000 0.842 70 A N 3.396 126.181 122.820 -0.058 0.000 2.366 70 A HA 0.482 4.801 4.320 -0.001 0.000 0.250 70 A C 0.501 178.069 177.584 -0.026 0.000 1.099 70 A CA -0.092 51.917 52.037 -0.046 0.000 0.794 70 A CB -0.355 18.672 19.000 0.046 0.000 1.056 70 A HN 0.608 nan 8.150 nan 0.000 0.499 71 A N -0.232 122.582 122.820 -0.010 0.000 2.522 71 A HA 0.468 4.787 4.320 -0.001 0.000 0.256 71 A C 1.581 179.199 177.584 0.057 0.000 1.086 71 A CA 0.718 52.766 52.037 0.018 0.000 0.763 71 A CB -1.210 17.796 19.000 0.010 0.000 1.024 71 A HN 2.730 nan 8.150 nan 0.000 0.502 72 G N 1.562 110.416 108.800 0.090 0.000 2.166 72 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.260 72 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.260 72 G C 0.195 175.181 174.900 0.144 0.000 0.986 72 G CA 0.702 45.869 45.100 0.112 0.000 0.683 72 G HN 1.104 nan 8.290 nan 0.000 0.527 73 E N 1.253 121.558 120.200 0.175 0.000 2.338 73 E HA 0.469 4.819 4.350 -0.001 0.000 0.272 73 E C 1.254 178.045 176.600 0.319 0.000 1.029 73 E CA 0.115 56.638 56.400 0.206 0.000 0.872 73 E CB 0.378 30.201 29.700 0.205 0.000 1.015 73 E HN 0.576 nan 8.360 nan 0.000 0.417 74 S N 5.420 121.252 115.700 0.220 0.000 2.558 74 S HA -0.112 4.357 4.470 -0.001 0.000 0.287 74 S C 1.402 176.217 174.600 0.360 0.000 1.321 74 S CA -0.248 58.059 58.200 0.178 0.000 1.048 74 S CB 0.277 63.453 63.200 -0.041 0.000 0.844 74 S HN 0.833 nan 8.310 nan 0.000 0.512 75 W N 2.655 124.157 121.300 0.336 0.000 2.342 75 W HA -0.227 4.432 4.660 -0.002 0.000 0.297 75 W C 1.138 177.877 176.519 0.366 0.000 1.213 75 W CA 1.253 58.861 57.345 0.440 0.000 1.251 75 W CB -1.200 28.389 29.460 0.216 0.000 1.136 75 W HN 0.687 nan 8.180 nan 0.000 0.526 76 Q N 1.394 120.872 119.800 -0.536 0.000 2.084 76 Q HA -0.172 4.168 4.340 -0.001 0.000 0.202 76 Q C 2.669 178.611 176.000 -0.097 0.000 0.978 76 Q CA 2.698 58.206 55.803 -0.493 0.000 0.844 76 Q CB -0.861 27.433 28.738 -0.741 0.000 0.898 76 Q HN 0.261 nan 8.270 nan 0.000 0.426 77 S N -0.574 115.107 115.700 -0.032 0.000 2.383 77 S HA -0.123 4.346 4.470 -0.001 0.000 0.227 77 S C 1.584 176.219 174.600 0.058 0.000 1.026 77 S CA 0.732 58.938 58.200 0.009 0.000 0.981 77 S CB -0.291 62.935 63.200 0.043 0.000 0.818 77 S HN 0.462 nan 8.310 nan 0.000 0.472 78 F N 1.999 122.004 119.950 0.093 0.000 2.113 78 F HA 0.019 4.545 4.527 -0.002 0.000 0.297 78 F C 1.642 177.493 175.800 0.086 0.000 1.103 78 F CA 1.093 59.154 58.000 0.102 0.000 1.248 78 F CB -0.624 38.473 39.000 0.163 0.000 0.999 78 F HN 0.187 nan 8.300 nan 0.000 0.475 79 L N 0.853 122.008 121.223 -0.113 0.000 2.042 79 L HA -0.175 4.164 4.340 -0.001 0.000 0.210 79 L C 2.660 179.424 176.870 -0.177 0.000 1.076 79 L CA 1.662 56.381 54.840 -0.201 0.000 0.749 79 L CB -1.558 40.557 42.059 0.094 0.000 0.893 79 L HN 0.202 nan 8.230 nan 0.000 0.432 80 R N -0.350 120.083 120.500 -0.111 0.000 2.080 80 R HA -0.190 4.149 4.340 -0.001 0.000 0.236 80 R C 2.095 178.303 176.300 -0.153 0.000 1.137 80 R CA 1.768 57.807 56.100 -0.101 0.000 0.943 80 R CB -0.093 30.151 30.300 -0.092 0.000 0.846 80 R HN 0.405 nan 8.270 nan 0.000 0.431 81 N N 0.621 119.132 118.700 -0.316 0.000 2.188 81 N HA -0.183 4.556 4.740 -0.001 0.000 0.184 81 N C 1.438 176.733 175.510 -0.358 0.000 1.018 81 N CA 1.006 53.736 53.050 -0.533 0.000 0.858 81 N CB -0.569 37.132 38.487 -1.309 0.000 0.989 81 N HN 0.391 nan 8.380 nan 0.000 0.426 82 N N 1.042 119.527 118.700 -0.359 0.000 2.188 82 N HA -0.070 4.669 4.740 -0.001 0.000 0.184 82 N C 1.508 177.067 175.510 0.083 0.000 1.018 82 N CA 1.095 54.047 53.050 -0.162 0.000 0.858 82 N CB 0.122 38.221 38.487 -0.647 0.000 0.989 82 N HN 0.133 nan 8.380 nan 0.000 0.426 83 A N 1.276 124.131 122.820 0.057 0.000 1.898 83 A HA -0.061 4.258 4.320 -0.001 0.000 0.216 83 A C 2.353 180.129 177.584 0.320 0.000 1.181 83 A CA 1.007 53.199 52.037 0.259 0.000 0.620 83 A CB -0.435 18.748 19.000 0.306 0.000 0.819 83 A HN 0.323 nan 8.150 nan 0.000 0.442 84 M N -1.041 118.703 119.600 0.240 0.000 2.132 84 M HA -0.113 4.367 4.480 -0.001 0.000 0.263 84 M C 2.547 178.932 176.300 0.141 0.000 1.065 84 M CA 1.622 57.043 55.300 0.202 0.000 1.122 84 M CB -0.278 32.401 32.600 0.132 0.000 1.365 84 M HN 0.521 nan 8.290 nan 0.000 0.411 85 S N 0.214 116.032 115.700 0.197 0.000 2.368 85 S HA -0.162 4.308 4.470 -0.001 0.000 0.225 85 S C 1.721 176.543 174.600 0.369 0.000 1.030 85 S CA 1.156 59.546 58.200 0.318 0.000 0.999 85 S CB -0.315 63.136 63.200 0.418 0.000 0.844 85 S HN 0.444 nan 8.310 nan 0.000 0.459 86 F N 2.896 122.893 119.950 0.077 0.000 2.102 86 F HA 0.016 4.542 4.527 -0.002 0.000 0.298 86 F C 2.381 178.072 175.800 -0.182 0.000 1.105 86 F CA 1.898 59.750 58.000 -0.248 0.000 1.239 86 F CB -0.829 38.022 39.000 -0.249 0.000 0.991 86 F HN 0.189 nan 8.300 nan 0.000 0.474 87 R N 0.234 120.632 120.500 -0.169 0.000 2.083 87 R HA -0.173 4.166 4.340 -0.001 0.000 0.237 87 R C 2.501 178.633 176.300 -0.279 0.000 1.137 87 R CA 1.761 57.620 56.100 -0.400 0.000 0.951 87 R CB -0.352 29.604 30.300 -0.573 0.000 0.851 87 R HN 0.220 nan 8.270 nan 0.000 0.434 88 R N -0.210 120.210 120.500 -0.134 0.000 2.073 88 R HA -0.109 4.230 4.340 -0.001 0.000 0.234 88 R C 2.364 178.622 176.300 -0.070 0.000 1.134 88 R CA 1.547 57.595 56.100 -0.086 0.000 0.952 88 R CB -0.386 29.909 30.300 -0.009 0.000 0.850 88 R HN 0.347 nan 8.270 nan 0.000 0.433 89 A N 1.023 123.845 122.820 0.002 0.000 1.933 89 A HA -0.129 4.190 4.320 -0.001 0.000 0.218 89 A C 2.155 179.740 177.584 0.001 0.000 1.175 89 A CA 1.158 53.246 52.037 0.086 0.000 0.628 89 A CB -0.494 18.610 19.000 0.173 0.000 0.814 89 A HN 0.202 nan 8.150 nan 0.000 0.444 90 L N -0.977 120.138 121.223 -0.181 0.000 2.141 90 L HA -0.099 4.241 4.340 -0.001 0.000 0.209 90 L C 2.308 179.097 176.870 -0.135 0.000 1.094 90 L CA 0.785 55.497 54.840 -0.212 0.000 0.763 90 L CB -0.394 41.393 42.059 -0.454 0.000 0.908 90 L HN 0.349 nan 8.230 nan 0.000 0.437 91 L N -0.846 120.277 121.223 -0.165 0.000 2.418 91 L HA -0.061 4.278 4.340 -0.001 0.000 0.218 91 L C 2.656 179.434 176.870 -0.154 0.000 1.125 91 L CA 0.376 55.126 54.840 -0.150 0.000 0.835 91 L CB -0.318 41.640 42.059 -0.170 0.000 0.953 91 L HN 0.195 nan 8.230 nan 0.000 0.454 92 R N -0.363 120.027 120.500 -0.184 0.000 2.127 92 R HA -0.144 4.195 4.340 -0.001 0.000 0.238 92 R C -0.264 175.707 176.300 -0.549 0.000 1.134 92 R CA 1.188 57.062 56.100 -0.377 0.000 0.975 92 R CB 0.108 30.117 30.300 -0.485 0.000 0.865 92 R HN 0.138 nan 8.270 nan 0.000 0.447 93 Y N 0.082 120.372 120.300 -0.018 0.000 2.377 93 Y HA 0.312 4.861 4.550 -0.002 0.000 0.339 93 Y C -0.022 175.863 175.900 -0.024 0.000 1.011 93 Y CA -1.092 57.004 58.100 -0.007 0.000 1.093 93 Y CB 0.994 39.467 38.460 0.022 0.000 1.201 93 Y HN -0.120 nan 8.280 nan 0.000 0.455 94 R N 2.885 123.444 120.500 0.099 0.000 2.500 94 R HA -0.168 4.172 4.340 -0.001 0.000 0.281 94 R C -0.399 175.938 176.300 0.061 0.000 0.953 94 R CA 1.054 57.187 56.100 0.054 0.000 1.108 94 R CB -0.067 30.261 30.300 0.047 0.000 0.901 94 R HN 0.915 nan 8.270 nan 0.000 0.410 95 D N 2.054 122.470 120.400 0.026 0.000 2.983 95 D HA -0.197 4.442 4.640 -0.001 0.000 0.225 95 D C 1.076 177.394 176.300 0.031 0.000 1.174 95 D CA 1.300 55.311 54.000 0.019 0.000 0.831 95 D CB -1.293 39.517 40.800 0.018 0.000 1.104 95 D HN 0.879 nan 8.370 nan 0.000 0.421 96 G N 0.571 109.399 108.800 0.048 0.000 2.469 96 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.219 96 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.219 96 G C 1.714 176.628 174.900 0.023 0.000 1.150 96 G CA 1.765 46.902 45.100 0.062 0.000 0.763 96 G HN 0.596 nan 8.290 nan 0.000 0.561 97 A N 0.198 123.000 122.820 -0.030 0.000 1.968 97 A HA 0.128 4.447 4.320 -0.001 0.000 0.217 97 A C 2.273 179.873 177.584 0.028 0.000 1.169 97 A CA 1.712 53.720 52.037 -0.048 0.000 0.638 97 A CB -0.248 18.680 19.000 -0.120 0.000 0.812 97 A HN 0.353 nan 8.150 nan 0.000 0.446 98 K N -0.320 120.091 120.400 0.019 0.000 2.148 98 K HA -0.037 4.282 4.320 -0.001 0.000 0.204 98 K C 1.790 178.414 176.600 0.041 0.000 1.050 98 K CA 1.218 57.521 56.287 0.028 0.000 0.942 98 K CB -0.202 32.307 32.500 0.015 0.000 0.724 98 K HN 0.317 nan 8.250 nan 0.000 0.446 99 V N 0.329 120.269 119.914 0.043 0.000 2.407 99 V HA -0.246 3.873 4.120 -0.001 0.000 0.248 99 V C 2.046 178.168 176.094 0.047 0.000 1.055 99 V CA 1.913 64.234 62.300 0.035 0.000 1.049 99 V CB -0.579 31.260 31.823 0.026 0.000 0.662 99 V HN 0.366 nan 8.190 nan 0.000 0.455 100 H N -0.819 118.263 119.070 0.022 0.000 2.389 100 H HA -0.016 4.539 4.556 -0.002 0.000 0.299 100 H C 0.958 176.325 175.328 0.064 0.000 1.081 100 H CA 0.506 56.589 56.048 0.057 0.000 1.345 100 H CB -0.000 29.811 29.762 0.082 0.000 1.393 100 H HN 0.271 nan 8.280 nan 0.000 0.520 101 L N 0.480 121.795 121.223 0.153 0.000 2.540 101 L HA 0.111 4.450 4.340 -0.001 0.000 0.276 101 L C 1.488 178.387 176.870 0.048 0.000 1.212 101 L CA 1.431 56.348 54.840 0.127 0.000 0.893 101 L CB 0.241 42.349 42.059 0.082 0.000 1.138 101 L HN 0.654 nan 8.230 nan 0.000 0.491 102 G N 1.604 110.440 108.800 0.061 0.000 2.205 102 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.261 102 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.261 102 G C 0.455 175.353 174.900 -0.004 0.000 0.980 102 G CA 0.583 45.701 45.100 0.030 0.000 0.632 102 G HN 0.995 nan 8.290 nan 0.000 0.533 103 T N -1.308 113.203 114.554 -0.072 0.000 2.726 103 T HA 0.709 5.058 4.350 -0.001 0.000 0.294 103 T C 0.363 175.042 174.700 -0.034 0.000 1.013 103 T CA -0.029 62.007 62.100 -0.107 0.000 0.996 103 T CB 1.739 70.451 68.868 -0.260 0.000 1.016 103 T HN 0.445 nan 8.240 nan 0.000 0.529 104 R N 0.147 120.641 120.500 -0.010 0.000 2.799 104 R HA 0.464 4.803 4.340 -0.001 0.000 0.270 104 R C -2.970 173.365 176.300 0.059 0.000 1.010 104 R CA -2.075 54.053 56.100 0.047 0.000 0.916 104 R CB 0.783 31.119 30.300 0.059 0.000 1.228 104 R HN 0.521 nan 8.270 nan 0.000 0.469 105 P HA -0.017 nan 4.420 nan 0.000 0.262 105 P C -0.565 176.836 177.300 0.168 0.000 1.182 105 P CA 0.293 63.482 63.100 0.149 0.000 0.761 105 P CB 0.362 32.183 31.700 0.202 0.000 0.795 106 D N 1.254 121.682 120.400 0.048 0.000 2.329 106 D HA 0.010 4.649 4.640 -0.001 0.000 0.246 106 D C 1.132 177.187 176.300 -0.410 0.000 1.111 106 D CA -0.288 53.656 54.000 -0.094 0.000 0.941 106 D CB 0.806 41.552 40.800 -0.089 0.000 1.169 106 D HN 0.337 nan 8.370 nan 0.000 0.441 107 E N 1.275 121.024 120.200 -0.751 0.000 2.147 107 E HA -0.286 4.063 4.350 -0.001 0.000 0.199 107 E C 1.398 177.604 176.600 -0.657 0.000 1.005 107 E CA 1.140 56.774 56.400 -1.277 0.000 0.810 107 E CB -0.061 29.261 29.700 -0.630 0.000 0.736 107 E HN 0.465 nan 8.360 nan 0.000 0.460 108 K N 0.386 120.593 120.400 -0.322 0.000 2.442 108 K HA -0.114 4.205 4.320 -0.001 0.000 0.198 108 K C 1.787 178.338 176.600 -0.082 0.000 1.042 108 K CA 0.844 57.037 56.287 -0.156 0.000 0.958 108 K CB 0.090 32.535 32.500 -0.093 0.000 0.766 108 K HN 0.184 nan 8.250 nan 0.000 0.474 109 Q N -1.247 118.513 119.800 -0.066 0.000 2.281 109 Q HA 0.059 4.398 4.340 -0.001 0.000 0.215 109 Q C 0.838 176.934 176.000 0.159 0.000 0.867 109 Q CA -0.179 55.657 55.803 0.055 0.000 0.940 109 Q CB 0.397 29.186 28.738 0.084 0.000 1.111 109 Q HN 0.223 nan 8.270 nan 0.000 0.513 110 Y N 2.091 122.398 120.300 0.012 0.000 2.069 110 Y HA -0.301 4.248 4.550 -0.001 0.000 0.278 110 Y C 1.839 177.741 175.900 0.004 0.000 1.175 110 Y CA 1.278 59.383 58.100 0.007 0.000 1.134 110 Y CB -0.608 37.853 38.460 0.003 0.000 0.965 110 Y HN 0.181 nan 8.280 nan 0.000 0.498 111 D N -1.200 119.302 120.400 0.170 0.000 2.144 111 D HA -0.116 4.523 4.640 -0.001 0.000 0.200 111 D C 2.161 178.493 176.300 0.053 0.000 0.978 111 D CA 1.627 55.677 54.000 0.084 0.000 0.833 111 D CB -0.646 40.185 40.800 0.051 0.000 0.961 111 D HN 0.287 nan 8.370 nan 0.000 0.470 112 T N 0.458 115.046 114.554 0.058 0.000 2.684 112 T HA -0.111 4.238 4.350 -0.001 0.000 0.267 112 T C 2.131 176.862 174.700 0.051 0.000 1.036 112 T CA 0.824 62.950 62.100 0.043 0.000 1.148 112 T CB -0.270 68.631 68.868 0.056 0.000 0.863 112 T HN -0.013 nan 8.240 nan 0.000 0.436 113 V N 0.733 120.693 119.914 0.075 0.000 2.591 113 V HA -0.033 4.086 4.120 -0.001 0.000 0.249 113 V C 2.471 178.586 176.094 0.035 0.000 1.053 113 V CA 1.477 63.818 62.300 0.068 0.000 1.068 113 V CB -0.253 31.624 31.823 0.089 0.000 0.689 113 V HN 0.402 nan 8.190 nan 0.000 0.462 114 E N 0.363 120.579 120.200 0.027 0.000 2.051 114 E HA -0.188 4.161 4.350 -0.001 0.000 0.192 114 E C 2.175 178.777 176.600 0.004 0.000 0.991 114 E CA 2.104 58.504 56.400 0.001 0.000 0.799 114 E CB -0.392 29.304 29.700 -0.006 0.000 0.748 114 E HN 0.540 nan 8.360 nan 0.000 0.449 115 T N 0.705 115.260 114.554 0.003 0.000 2.746 115 T HA -0.166 4.183 4.350 -0.001 0.000 0.267 115 T C 1.741 176.435 174.700 -0.009 0.000 1.039 115 T CA 1.493 63.585 62.100 -0.013 0.000 1.142 115 T CB -0.228 68.612 68.868 -0.046 0.000 0.866 115 T HN 0.285 nan 8.240 nan 0.000 0.444 116 Q N 0.424 120.221 119.800 -0.005 0.000 2.050 116 Q HA -0.018 4.321 4.340 -0.001 0.000 0.202 116 Q C 2.393 178.440 176.000 0.080 0.000 0.980 116 Q CA 1.222 57.047 55.803 0.037 0.000 0.840 116 Q CB -0.402 28.418 28.738 0.136 0.000 0.898 116 Q HN 0.461 nan 8.270 nan 0.000 0.424 117 L N 0.013 121.256 121.223 0.033 0.000 2.072 117 L HA -0.139 4.200 4.340 -0.001 0.000 0.205 117 L C 2.650 179.522 176.870 0.004 0.000 1.079 117 L CA 0.961 55.799 54.840 -0.004 0.000 0.752 117 L CB -0.364 41.677 42.059 -0.031 0.000 0.906 117 L HN 0.155 nan 8.230 nan 0.000 0.436 118 R N 0.105 120.618 120.500 0.022 0.000 2.083 118 R HA -0.252 4.088 4.340 -0.001 0.000 0.237 118 R C 2.416 178.753 176.300 0.061 0.000 1.137 118 R CA 1.967 58.083 56.100 0.026 0.000 0.951 118 R CB -0.474 29.842 30.300 0.027 0.000 0.851 118 R HN 0.244 nan 8.270 nan 0.000 0.434 119 F N 0.864 120.770 119.950 -0.073 0.000 2.120 119 F HA -0.286 4.241 4.527 -0.001 0.000 0.300 119 F C 2.015 177.802 175.800 -0.022 0.000 1.095 119 F CA 1.576 59.535 58.000 -0.068 0.000 1.249 119 F CB -0.026 38.877 39.000 -0.162 0.000 0.995 119 F HN 0.040 nan 8.300 nan 0.000 0.480 120 M N 0.387 119.961 119.600 -0.042 0.000 2.159 120 M HA -0.146 4.334 4.480 -0.001 0.000 0.263 120 M C 2.349 178.608 176.300 -0.070 0.000 1.063 120 M CA 2.040 57.225 55.300 -0.193 0.000 1.110 120 M CB -2.033 30.365 32.600 -0.338 0.000 1.374 120 M HN 0.382 nan 8.290 nan 0.000 0.411 121 T N -2.195 112.325 114.554 -0.056 0.000 2.904 121 T HA -0.072 4.277 4.350 -0.001 0.000 0.267 121 T C 1.614 176.280 174.700 -0.055 0.000 1.059 121 T CA 1.104 63.186 62.100 -0.030 0.000 1.137 121 T CB -0.329 68.518 68.868 -0.035 0.000 0.879 121 T HN 0.437 nan 8.240 nan 0.000 0.467 122 E N 1.264 121.413 120.200 -0.084 0.000 2.268 122 E HA -0.004 4.345 4.350 -0.001 0.000 0.195 122 E C 1.587 178.110 176.600 -0.127 0.000 0.995 122 E CA 0.569 56.913 56.400 -0.093 0.000 0.836 122 E CB -0.041 29.607 29.700 -0.087 0.000 0.763 122 E HN 0.522 nan 8.360 nan 0.000 0.491 123 N N -0.660 117.936 118.700 -0.173 0.000 2.314 123 N HA 0.025 4.764 4.740 -0.001 0.000 0.200 123 N C 0.703 176.117 175.510 -0.159 0.000 1.135 123 N CA 0.739 53.710 53.050 -0.131 0.000 0.835 123 N CB 1.522 39.923 38.487 -0.143 0.000 0.989 123 N HN 0.261 nan 8.380 nan 0.000 0.478 124 G N 0.460 109.165 108.800 -0.158 0.000 2.231 124 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.206 124 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.206 124 G C -0.051 174.663 174.900 -0.311 0.000 0.996 124 G CA -0.628 44.324 45.100 -0.246 0.000 0.645 124 G HN 0.205 nan 8.290 nan 0.000 0.498 125 F N 3.122 122.916 119.950 -0.259 0.000 2.484 125 F HA 0.499 5.025 4.527 -0.001 0.000 0.360 125 F C 1.582 177.272 175.800 -0.183 0.000 1.101 125 F CA 0.332 58.183 58.000 -0.248 0.000 1.251 125 F CB 1.059 39.863 39.000 -0.326 0.000 1.132 125 F HN 0.273 nan 8.300 nan 0.000 0.570 126 S N 4.242 119.948 115.700 0.009 0.000 2.589 126 S HA 0.052 4.521 4.470 -0.001 0.000 0.265 126 S C 1.181 175.753 174.600 -0.046 0.000 1.342 126 S CA -0.912 57.270 58.200 -0.030 0.000 1.005 126 S CB 0.737 63.905 63.200 -0.053 0.000 0.909 126 S HN 0.774 nan 8.310 nan 0.000 0.555 127 L N 1.064 122.238 121.223 -0.081 0.000 2.012 127 L HA -0.130 4.209 4.340 -0.001 0.000 0.210 127 L C 2.766 179.521 176.870 -0.192 0.000 1.073 127 L CA 2.329 57.100 54.840 -0.114 0.000 0.748 127 L CB -1.064 40.937 42.059 -0.097 0.000 0.891 127 L HN 1.028 nan 8.230 nan 0.000 0.431 128 R N -0.034 120.323 120.500 -0.239 0.000 2.103 128 R HA -0.234 4.106 4.340 -0.001 0.000 0.234 128 R C 1.910 177.852 176.300 -0.596 0.000 1.132 128 R CA 2.465 58.286 56.100 -0.466 0.000 0.925 128 R CB -0.305 29.766 30.300 -0.382 0.000 0.842 128 R HN 0.350 nan 8.270 nan 0.000 0.430 129 D N -0.748 119.477 120.400 -0.291 0.000 2.144 129 D HA -0.097 4.542 4.640 -0.001 0.000 0.199 129 D C 1.737 177.939 176.300 -0.163 0.000 0.984 129 D CA 1.548 55.490 54.000 -0.096 0.000 0.834 129 D CB -0.591 40.281 40.800 0.119 0.000 0.955 129 D HN 0.575 nan 8.370 nan 0.000 0.465 130 G N 0.612 109.276 108.800 -0.227 0.000 2.422 130 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.218 130 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.218 130 G C 1.571 176.220 174.900 -0.419 0.000 1.146 130 G CA 0.591 45.383 45.100 -0.513 0.000 0.769 130 G HN 0.263 nan 8.290 nan 0.000 0.547 131 L N -0.639 120.410 121.223 -0.289 0.000 2.072 131 L HA 0.099 4.438 4.340 -0.001 0.000 0.205 131 L C 2.523 179.344 176.870 -0.082 0.000 1.079 131 L CA 1.309 56.037 54.840 -0.188 0.000 0.752 131 L CB -0.711 41.244 42.059 -0.174 0.000 0.906 131 L HN 0.219 nan 8.230 nan 0.000 0.436 132 Y N 0.301 120.489 120.300 -0.187 0.000 2.165 132 Y HA -0.148 4.401 4.550 -0.002 0.000 0.286 132 Y C 2.663 178.340 175.900 -0.372 0.000 1.155 132 Y CA 0.694 58.699 58.100 -0.159 0.000 1.164 132 Y CB -1.627 36.824 38.460 -0.015 0.000 0.978 132 Y HN 0.337 nan 8.280 nan 0.000 0.513 133 A N 0.318 122.765 122.820 -0.622 0.000 1.845 133 A HA -0.170 4.149 4.320 -0.001 0.000 0.215 133 A C 2.422 179.694 177.584 -0.520 0.000 1.195 133 A CA 1.719 53.044 52.037 -1.187 0.000 0.616 133 A CB -1.164 17.023 19.000 -1.354 0.000 0.832 133 A HN 0.374 nan 8.150 nan 0.000 0.443 134 I N 0.143 120.487 120.570 -0.376 0.000 2.118 134 I HA -0.307 3.862 4.170 -0.001 0.000 0.241 134 I C 2.754 178.770 176.117 -0.168 0.000 1.070 134 I CA 1.769 62.948 61.300 -0.203 0.000 1.327 134 I CB -0.210 37.699 38.000 -0.152 0.000 1.034 134 I HN 0.277 nan 8.210 nan 0.000 0.405 135 S N 0.556 116.143 115.700 -0.188 0.000 2.370 135 S HA -0.219 4.250 4.470 -0.001 0.000 0.226 135 S C 2.178 176.557 174.600 -0.368 0.000 1.033 135 S CA 1.356 59.361 58.200 -0.324 0.000 1.011 135 S CB -0.463 62.565 63.200 -0.286 0.000 0.852 135 S HN 0.586 nan 8.310 nan 0.000 0.457 136 A N 0.936 123.687 122.820 -0.114 0.000 1.969 136 A HA 0.004 4.323 4.320 -0.001 0.000 0.218 136 A C 2.311 180.003 177.584 0.179 0.000 1.169 136 A CA 1.185 53.278 52.037 0.093 0.000 0.635 136 A CB -0.717 18.457 19.000 0.290 0.000 0.810 136 A HN 0.348 nan 8.150 nan 0.000 0.445 137 V N -0.129 119.856 119.914 0.119 0.000 2.358 137 V HA -0.202 3.917 4.120 -0.001 0.000 0.246 137 V C 2.788 179.039 176.094 0.262 0.000 1.047 137 V CA 2.308 64.734 62.300 0.210 0.000 1.035 137 V CB -0.663 31.225 31.823 0.109 0.000 0.658 137 V HN 0.571 nan 8.190 nan 0.000 0.452 138 S N -1.251 114.518 115.700 0.115 0.000 2.355 138 S HA -0.198 4.271 4.470 -0.001 0.000 0.222 138 S C 1.770 176.585 174.600 0.359 0.000 1.031 138 S CA 1.573 59.880 58.200 0.178 0.000 0.993 138 S CB -0.456 62.740 63.200 -0.006 0.000 0.859 138 S HN 0.729 nan 8.310 nan 0.000 0.453 139 H N -0.454 118.741 119.070 0.208 0.000 2.290 139 H HA -0.116 4.439 4.556 -0.002 0.000 0.298 139 H C 2.099 177.555 175.328 0.215 0.000 1.087 139 H CA 1.536 57.699 56.048 0.192 0.000 1.291 139 H CB -0.261 29.603 29.762 0.170 0.000 1.369 139 H HN 0.380 nan 8.280 nan 0.000 0.492 140 F N 1.918 122.039 119.950 0.286 0.000 2.091 140 F HA -0.258 4.268 4.527 -0.001 0.000 0.299 140 F C 2.324 178.281 175.800 0.262 0.000 1.103 140 F CA 1.842 59.980 58.000 0.229 0.000 1.228 140 F CB -0.723 38.396 39.000 0.198 0.000 0.984 140 F HN -0.050 nan 8.300 nan 0.000 0.477 141 T N 1.458 116.079 114.554 0.111 0.000 2.708 141 T HA -0.167 4.182 4.350 -0.001 0.000 0.266 141 T C 1.936 176.526 174.700 -0.183 0.000 1.037 141 T CA 1.454 63.547 62.100 -0.012 0.000 1.146 141 T CB -0.513 68.504 68.868 0.249 0.000 0.865 141 T HN 0.106 nan 8.240 nan 0.000 0.435 142 L N 1.299 122.498 121.223 -0.039 0.000 2.027 142 L HA 0.108 4.447 4.340 -0.001 0.000 0.206 142 L C 2.820 179.632 176.870 -0.097 0.000 1.074 142 L CA 1.791 56.570 54.840 -0.101 0.000 0.745 142 L CB -1.670 40.418 42.059 0.049 0.000 0.898 142 L HN 0.368 nan 8.230 nan 0.000 0.433 143 G N -1.086 107.687 108.800 -0.045 0.000 2.440 143 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.218 143 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.218 143 G C 1.664 176.504 174.900 -0.100 0.000 1.154 143 G CA 1.044 46.117 45.100 -0.044 0.000 0.767 143 G HN 0.543 nan 8.290 nan 0.000 0.552 144 A N -0.048 122.651 122.820 -0.202 0.000 1.898 144 A HA 0.121 4.440 4.320 -0.001 0.000 0.216 144 A C 2.612 180.084 177.584 -0.187 0.000 1.181 144 A CA 1.790 53.704 52.037 -0.205 0.000 0.620 144 A CB -0.581 18.236 19.000 -0.304 0.000 0.819 144 A HN 0.258 nan 8.150 nan 0.000 0.442 145 V N 0.001 119.767 119.914 -0.246 0.000 2.358 145 V HA -0.232 3.887 4.120 -0.001 0.000 0.246 145 V C 2.563 178.573 176.094 -0.140 0.000 1.047 145 V CA 1.882 64.044 62.300 -0.230 0.000 1.035 145 V CB -0.760 30.876 31.823 -0.312 0.000 0.658 145 V HN 0.551 nan 8.190 nan 0.000 0.452 146 L N -0.486 120.669 121.223 -0.113 0.000 2.046 146 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 146 L C 2.725 179.574 176.870 -0.034 0.000 1.077 146 L CA 1.505 56.308 54.840 -0.062 0.000 0.747 146 L CB -0.600 41.434 42.059 -0.040 0.000 0.896 146 L HN 0.320 nan 8.230 nan 0.000 0.432 147 E N -0.271 119.908 120.200 -0.035 0.000 2.110 147 E HA -0.269 4.080 4.350 -0.001 0.000 0.193 147 E C 2.129 178.742 176.600 0.022 0.000 0.988 147 E CA 1.297 57.693 56.400 -0.007 0.000 0.804 147 E CB -0.019 29.670 29.700 -0.019 0.000 0.745 147 E HN 0.413 nan 8.360 nan 0.000 0.458 148 Q N 0.983 120.779 119.800 -0.008 0.000 2.187 148 Q HA -0.101 4.238 4.340 -0.001 0.000 0.199 148 Q C 1.873 177.889 176.000 0.026 0.000 0.957 148 Q CA 1.388 57.202 55.803 0.018 0.000 0.857 148 Q CB 0.039 28.757 28.738 -0.034 0.000 0.929 148 Q HN 0.239 nan 8.270 nan 0.000 0.453 149 Q N -0.404 119.388 119.800 -0.013 0.000 2.062 149 Q HA -0.079 4.260 4.340 -0.001 0.000 0.196 149 Q C 1.890 177.888 176.000 -0.003 0.000 0.967 149 Q CA 1.170 56.961 55.803 -0.019 0.000 0.832 149 Q CB 0.048 28.763 28.738 -0.038 0.000 0.899 149 Q HN 0.368 nan 8.270 nan 0.000 0.442 150 E N 0.064 120.271 120.200 0.012 0.000 2.204 150 E HA -0.174 4.175 4.350 -0.001 0.000 0.194 150 E C 1.748 178.370 176.600 0.038 0.000 0.989 150 E CA 0.864 57.275 56.400 0.017 0.000 0.824 150 E CB -0.062 29.652 29.700 0.024 0.000 0.756 150 E HN 0.384 nan 8.360 nan 0.000 0.477 151 H N 0.821 119.879 119.070 -0.022 0.000 2.299 151 H HA -0.050 4.505 4.556 -0.001 0.000 0.302 151 H C 1.892 177.210 175.328 -0.016 0.000 1.078 151 H CA 2.361 58.399 56.048 -0.017 0.000 1.323 151 H CB -0.281 29.471 29.762 -0.017 0.000 1.381 151 H HN -0.043 nan 8.280 nan 0.000 0.498 152 T N 0.451 114.897 114.554 -0.180 0.000 2.635 152 T HA -0.234 4.115 4.350 -0.001 0.000 0.267 152 T C 2.198 176.804 174.700 -0.155 0.000 1.040 152 T CA 2.038 64.025 62.100 -0.190 0.000 1.156 152 T CB -0.918 67.909 68.868 -0.069 0.000 0.863 152 T HN 0.569 nan 8.240 nan 0.000 0.430 153 A N 0.887 123.651 122.820 -0.094 0.000 2.015 153 A HA 0.258 4.577 4.320 -0.001 0.000 0.219 153 A C 2.438 179.978 177.584 -0.073 0.000 1.163 153 A CA 1.673 53.670 52.037 -0.067 0.000 0.646 153 A CB -0.710 18.268 19.000 -0.037 0.000 0.806 153 A HN 0.527 nan 8.150 nan 0.000 0.448 154 A N -0.491 122.275 122.820 -0.089 0.000 2.132 154 A HA 0.323 4.642 4.320 -0.001 0.000 0.213 154 A C 1.372 178.896 177.584 -0.100 0.000 1.154 154 A CA 0.536 52.532 52.037 -0.068 0.000 0.753 154 A CB -0.429 18.554 19.000 -0.028 0.000 0.826 154 A HN 0.894 nan 8.150 nan 0.000 0.469 155 L N 0.494 121.603 121.223 -0.191 0.000 2.480 155 L HA 0.356 4.695 4.340 -0.001 0.000 0.243 155 L C 0.399 177.200 176.870 -0.116 0.000 1.315 155 L CA 0.719 55.444 54.840 -0.191 0.000 1.231 155 L CB -0.290 41.549 42.059 -0.366 0.000 1.444 155 L HN 0.352 nan 8.230 nan 0.000 0.409 156 T N -3.785 110.725 114.554 -0.074 0.000 3.769 156 T HA 0.050 4.400 4.350 -0.001 0.000 0.271 156 T C 1.051 175.731 174.700 -0.033 0.000 0.931 156 T CA 0.323 62.394 62.100 -0.049 0.000 1.159 156 T CB -0.303 68.537 68.868 -0.046 0.000 1.083 156 T HN 0.226 nan 8.240 nan 0.000 0.418 157 D N 1.728 122.109 120.400 -0.030 0.000 2.158 157 D HA -0.001 4.638 4.640 -0.001 0.000 0.197 157 D C 1.121 177.413 176.300 -0.015 0.000 0.995 157 D CA 1.073 55.062 54.000 -0.019 0.000 0.846 157 D CB -0.101 40.689 40.800 -0.017 0.000 0.941 157 D HN 0.429 nan 8.370 nan 0.000 0.456 158 R N 0.959 121.448 120.500 -0.018 0.000 2.254 158 R HA 0.282 4.622 4.340 -0.001 0.000 0.318 158 R C -2.427 173.869 176.300 -0.007 0.000 1.031 158 R CA -1.397 54.698 56.100 -0.008 0.000 0.905 158 R CB 1.137 31.436 30.300 -0.000 0.000 1.050 158 R HN -0.098 nan 8.270 nan 0.000 0.456 159 P HA 0.263 nan 4.420 nan 0.000 0.293 159 P C -0.820 176.482 177.300 0.004 0.000 1.313 159 P CA -0.263 62.836 63.100 -0.001 0.000 0.787 159 P CB 1.605 33.305 31.700 -0.000 0.000 0.910 160 A N 2.772 125.595 122.820 0.004 0.000 6.458 160 A HA 0.219 4.538 4.320 -0.001 0.000 0.279 160 A C 0.003 177.597 177.584 0.017 0.000 2.024 160 A CA 0.577 52.619 52.037 0.009 0.000 0.770 160 A CB -1.707 17.297 19.000 0.006 0.000 1.107 160 A HN 1.155 nan 8.150 nan 0.000 0.396 161 A N -0.682 122.149 122.820 0.018 0.000 2.579 161 A HA 0.644 4.963 4.320 -0.001 0.000 0.288 161 A C -2.390 175.203 177.584 0.015 0.000 1.079 161 A CA -0.144 51.906 52.037 0.021 0.000 0.889 161 A CB 0.707 19.726 19.000 0.032 0.000 1.439 161 A HN 1.306 nan 8.150 nan 0.000 0.399 162 P HA 0.040 nan 4.420 nan 0.000 0.254 162 P C 0.145 177.449 177.300 0.007 0.000 1.467 162 P CA 0.250 63.355 63.100 0.008 0.000 1.281 162 P CB 0.258 31.962 31.700 0.007 0.000 1.754 163 D N 1.991 122.395 120.400 0.007 0.000 2.322 163 D HA -0.186 4.453 4.640 -0.001 0.000 0.210 163 D C 1.697 177.999 176.300 0.004 0.000 0.983 163 D CA 1.004 55.007 54.000 0.005 0.000 0.902 163 D CB 0.357 41.160 40.800 0.005 0.000 0.905 163 D HN 0.609 nan 8.370 nan 0.000 0.483 164 E N 1.847 122.049 120.200 0.004 0.000 2.000 164 E HA -0.212 4.137 4.350 -0.001 0.000 0.199 164 E C 1.389 177.990 176.600 0.003 0.000 1.011 164 E CA 1.169 57.570 56.400 0.003 0.000 0.836 164 E CB -0.699 29.002 29.700 0.003 0.000 0.778 164 E HN 0.219 nan 8.360 nan 0.000 0.462 165 N N 1.241 119.942 118.700 0.003 0.000 2.362 165 N HA 0.007 4.747 4.740 -0.001 0.000 0.204 165 N C -0.089 175.422 175.510 0.002 0.000 1.166 165 N CA -0.154 52.898 53.050 0.002 0.000 0.831 165 N CB -0.220 38.269 38.487 0.003 0.000 1.008 165 N HN 0.066 nan 8.380 nan 0.000 0.472 166 L N 2.406 123.630 121.223 0.002 0.000 2.455 166 L HA 0.298 4.637 4.340 -0.001 0.000 0.272 166 L C -1.887 174.983 176.870 0.000 0.000 1.174 166 L CA -1.690 53.151 54.840 0.001 0.000 0.869 166 L CB -0.057 42.002 42.059 0.001 0.000 1.130 166 L HN 0.108 nan 8.230 nan 0.000 0.474 167 P HA 0.178 nan 4.420 nan 0.000 0.272 167 P C -2.083 175.216 177.300 -0.002 0.000 1.223 167 P CA -1.222 61.877 63.100 -0.001 0.000 0.784 167 P CB -0.038 31.662 31.700 -0.001 0.000 0.923 168 P HA -0.119 nan 4.420 nan 0.000 0.215 168 P C 1.419 178.717 177.300 -0.004 0.000 1.153 168 P CA 1.539 64.637 63.100 -0.002 0.000 0.853 168 P CB -0.002 31.697 31.700 -0.002 0.000 0.788 169 L N -1.478 119.743 121.223 -0.004 0.000 2.109 169 L HA -0.105 4.234 4.340 -0.001 0.000 0.207 169 L C 2.660 179.526 176.870 -0.006 0.000 1.086 169 L CA 0.625 55.461 54.840 -0.005 0.000 0.760 169 L CB -1.094 40.962 42.059 -0.005 0.000 0.910 169 L HN -0.052 nan 8.230 nan 0.000 0.437 170 L N 0.516 121.735 121.223 -0.005 0.000 2.042 170 L HA -0.225 4.114 4.340 -0.001 0.000 0.210 170 L C 2.761 179.627 176.870 -0.007 0.000 1.076 170 L CA 1.745 56.581 54.840 -0.007 0.000 0.749 170 L CB -0.692 41.364 42.059 -0.005 0.000 0.893 170 L HN 0.167 nan 8.230 nan 0.000 0.432 171 R N -0.425 120.072 120.500 -0.005 0.000 2.083 171 R HA -0.250 4.089 4.340 -0.001 0.000 0.237 171 R C 2.350 178.647 176.300 -0.005 0.000 1.137 171 R CA 2.119 58.217 56.100 -0.004 0.000 0.951 171 R CB -0.459 29.840 30.300 -0.002 0.000 0.851 171 R HN 0.626 nan 8.270 nan 0.000 0.434 172 E N -0.417 119.780 120.200 -0.006 0.000 2.106 172 E HA -0.165 4.184 4.350 -0.001 0.000 0.192 172 E C 1.805 178.398 176.600 -0.011 0.000 0.984 172 E CA 1.036 57.431 56.400 -0.008 0.000 0.806 172 E CB -0.087 29.608 29.700 -0.008 0.000 0.750 172 E HN 0.519 nan 8.360 nan 0.000 0.458 173 A N 0.859 123.672 122.820 -0.012 0.000 1.933 173 A HA -0.151 4.168 4.320 -0.001 0.000 0.218 173 A C 2.139 179.712 177.584 -0.019 0.000 1.175 173 A CA 1.014 53.042 52.037 -0.015 0.000 0.628 173 A CB -0.536 18.456 19.000 -0.014 0.000 0.814 173 A HN 0.279 nan 8.150 nan 0.000 0.444 174 L N -0.977 120.235 121.223 -0.018 0.000 2.056 174 L HA -0.235 4.104 4.340 -0.001 0.000 0.207 174 L C 2.882 179.744 176.870 -0.013 0.000 1.078 174 L CA 1.472 56.300 54.840 -0.021 0.000 0.749 174 L CB -0.625 41.425 42.059 -0.016 0.000 0.901 174 L HN 0.470 nan 8.230 nan 0.000 0.433 175 Q N 0.073 119.868 119.800 -0.007 0.000 2.096 175 Q HA -0.231 4.108 4.340 -0.001 0.000 0.204 175 Q C 2.273 178.269 176.000 -0.006 0.000 0.982 175 Q CA 1.646 57.447 55.803 -0.003 0.000 0.850 175 Q CB -0.223 28.513 28.738 -0.003 0.000 0.901 175 Q HN 0.529 nan 8.270 nan 0.000 0.422 176 I N 0.105 120.669 120.570 -0.011 0.000 2.226 176 I HA -0.270 3.899 4.170 -0.001 0.000 0.245 176 I C 2.384 178.495 176.117 -0.010 0.000 1.100 176 I CA 0.947 62.240 61.300 -0.012 0.000 1.374 176 I CB -0.223 37.766 38.000 -0.018 0.000 1.057 176 I HN 0.324 nan 8.210 nan 0.000 0.413 177 M N -0.197 119.394 119.600 -0.015 0.000 2.175 177 M HA -0.182 4.298 4.480 -0.001 0.000 0.264 177 M C 1.282 177.575 176.300 -0.012 0.000 1.063 177 M CA 1.595 56.883 55.300 -0.019 0.000 1.119 177 M CB -0.731 31.842 32.600 -0.045 0.000 1.377 177 M HN 0.169 nan 8.290 nan 0.000 0.415 178 D N -0.165 120.231 120.400 -0.006 0.000 2.349 178 D HA 0.027 4.666 4.640 -0.001 0.000 0.224 178 D C 1.628 177.936 176.300 0.014 0.000 1.029 178 D CA 0.429 54.438 54.000 0.014 0.000 0.879 178 D CB 0.098 40.913 40.800 0.026 0.000 0.906 178 D HN 0.155 nan 8.370 nan 0.000 0.528 179 S N 0.621 116.325 115.700 0.007 0.000 2.522 179 S HA -0.034 4.435 4.470 -0.001 0.000 0.227 179 S C 0.632 175.237 174.600 0.008 0.000 0.986 179 S CA 0.443 58.647 58.200 0.006 0.000 0.929 179 S CB 0.219 63.421 63.200 0.002 0.000 0.769 179 S HN 0.488 nan 8.310 nan 0.000 0.529 180 D N -0.378 120.029 120.400 0.011 0.000 2.921 180 D HA 0.064 4.703 4.640 -0.001 0.000 0.329 180 D C -0.820 175.486 176.300 0.011 0.000 1.293 180 D CA -0.504 53.503 54.000 0.011 0.000 0.964 180 D CB -0.124 40.685 40.800 0.015 0.000 1.435 180 D HN -0.017 nan 8.370 nan 0.000 0.548 181 D N -1.206 119.197 120.400 0.005 0.000 2.324 181 D HA 0.189 4.828 4.640 -0.001 0.000 0.235 181 D C 1.381 177.676 176.300 -0.008 0.000 1.095 181 D CA 0.644 54.640 54.000 -0.006 0.000 0.871 181 D CB -0.416 40.369 40.800 -0.026 0.000 0.906 181 D HN 0.914 nan 8.370 nan 0.000 0.522 182 G N 1.051 109.859 108.800 0.014 0.000 2.176 182 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.253 182 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.253 182 G C 0.749 175.704 174.900 0.091 0.000 0.979 182 G CA 0.432 45.552 45.100 0.034 0.000 0.641 182 G HN 0.480 nan 8.290 nan 0.000 0.530 183 E N -0.232 120.017 120.200 0.081 0.000 2.072 183 E HA -0.128 4.221 4.350 -0.001 0.000 0.191 183 E C 2.194 178.918 176.600 0.206 0.000 0.985 183 E CA 1.509 57.995 56.400 0.143 0.000 0.801 183 E CB -0.111 29.641 29.700 0.086 0.000 0.750 183 E HN 0.677 nan 8.360 nan 0.000 0.452 184 Q N -0.244 119.635 119.800 0.132 0.000 2.083 184 Q HA -0.120 4.220 4.340 -0.001 0.000 0.198 184 Q C 2.076 178.163 176.000 0.144 0.000 0.969 184 Q CA 1.238 57.111 55.803 0.116 0.000 0.838 184 Q CB -0.146 28.627 28.738 0.059 0.000 0.900 184 Q HN 0.336 nan 8.270 nan 0.000 0.436 185 A N 0.389 123.294 122.820 0.141 0.000 1.908 185 A HA -0.209 4.110 4.320 -0.001 0.000 0.218 185 A C 1.836 179.584 177.584 0.273 0.000 1.181 185 A CA 1.417 53.555 52.037 0.168 0.000 0.627 185 A CB -0.967 18.112 19.000 0.132 0.000 0.818 185 A HN 0.633 nan 8.150 nan 0.000 0.445 186 F N 0.543 120.592 119.950 0.165 0.000 2.113 186 F HA -0.095 4.431 4.527 -0.001 0.000 0.297 186 F C 1.838 177.817 175.800 0.298 0.000 1.103 186 F CA 1.681 59.810 58.000 0.216 0.000 1.248 186 F CB -0.326 38.690 39.000 0.027 0.000 0.999 186 F HN 0.131 nan 8.300 nan 0.000 0.475 187 L N -0.631 120.599 121.223 0.011 0.000 2.093 187 L HA -0.193 4.146 4.340 -0.001 0.000 0.208 187 L C 2.502 179.329 176.870 -0.072 0.000 1.085 187 L CA 1.571 56.344 54.840 -0.111 0.000 0.755 187 L CB -1.010 41.086 42.059 0.062 0.000 0.904 187 L HN 0.232 nan 8.230 nan 0.000 0.435 188 H N 0.140 119.181 119.070 -0.049 0.000 2.293 188 H HA -0.125 4.430 4.556 -0.002 0.000 0.300 188 H C 2.155 177.422 175.328 -0.101 0.000 1.082 188 H CA 1.824 57.842 56.048 -0.049 0.000 1.308 188 H CB -0.307 29.451 29.762 -0.007 0.000 1.375 188 H HN 0.211 nan 8.280 nan 0.000 0.495 189 G N 0.399 109.186 108.800 -0.021 0.000 2.440 189 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.218 189 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.218 189 G C 1.718 176.303 174.900 -0.525 0.000 1.154 189 G CA 0.993 45.931 45.100 -0.269 0.000 0.767 189 G HN 0.441 nan 8.290 nan 0.000 0.552 190 L N 0.426 121.410 121.223 -0.399 0.000 2.046 190 L HA -0.002 4.337 4.340 -0.001 0.000 0.208 190 L C 2.605 179.330 176.870 -0.242 0.000 1.077 190 L CA 1.892 56.524 54.840 -0.347 0.000 0.747 190 L CB -0.315 41.524 42.059 -0.366 0.000 0.896 190 L HN 0.090 nan 8.230 nan 0.000 0.432 191 E N -0.389 119.670 120.200 -0.235 0.000 2.077 191 E HA -0.148 4.201 4.350 -0.001 0.000 0.193 191 E C 2.298 178.782 176.600 -0.194 0.000 0.989 191 E CA 1.360 57.644 56.400 -0.193 0.000 0.800 191 E CB -0.467 29.106 29.700 -0.211 0.000 0.746 191 E HN 0.513 nan 8.360 nan 0.000 0.452 192 S N 1.256 116.799 115.700 -0.262 0.000 2.365 192 S HA -0.176 4.293 4.470 -0.001 0.000 0.225 192 S C 1.906 176.405 174.600 -0.169 0.000 1.039 192 S CA 0.956 59.024 58.200 -0.221 0.000 1.033 192 S CB -0.345 62.705 63.200 -0.250 0.000 0.887 192 S HN 0.116 nan 8.310 nan 0.000 0.447 193 L N 1.627 122.729 121.223 -0.201 0.000 2.012 193 L HA -0.039 4.300 4.340 -0.001 0.000 0.210 193 L C 1.974 178.896 176.870 0.087 0.000 1.073 193 L CA 1.579 56.356 54.840 -0.106 0.000 0.748 193 L CB -0.755 41.214 42.059 -0.150 0.000 0.891 193 L HN 0.316 nan 8.230 nan 0.000 0.431 194 I N -1.398 119.221 120.570 0.082 0.000 2.202 194 I HA -0.269 3.900 4.170 -0.001 0.000 0.242 194 I C 2.594 178.833 176.117 0.205 0.000 1.091 194 I CA 0.901 62.328 61.300 0.211 0.000 1.368 194 I CB -0.302 37.746 38.000 0.081 0.000 1.058 194 I HN 0.222 nan 8.210 nan 0.000 0.410 195 R N 1.620 122.153 120.500 0.055 0.000 2.081 195 R HA -0.114 4.225 4.340 -0.001 0.000 0.235 195 R C 2.171 178.510 176.300 0.066 0.000 1.131 195 R CA 1.809 57.933 56.100 0.040 0.000 0.960 195 R CB -1.444 28.836 30.300 -0.033 0.000 0.856 195 R HN 0.361 nan 8.270 nan 0.000 0.436 196 G N -0.688 108.105 108.800 -0.012 0.000 2.513 196 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.219 196 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.219 196 G C 1.397 176.261 174.900 -0.061 0.000 1.160 196 G CA 1.067 46.102 45.100 -0.108 0.000 0.767 196 G HN 0.418 nan 8.290 nan 0.000 0.571 197 F N 0.556 120.617 119.950 0.186 0.000 2.558 197 F HA 0.139 4.665 4.527 -0.001 0.000 0.298 197 F C 2.525 178.533 175.800 0.345 0.000 1.119 197 F CA 1.031 59.185 58.000 0.257 0.000 1.451 197 F CB 0.212 39.383 39.000 0.286 0.000 1.091 197 F HN 0.250 nan 8.300 nan 0.000 0.563 198 E N 0.368 120.903 120.200 0.559 0.000 2.072 198 E HA -0.135 4.214 4.350 -0.001 0.000 0.190 198 E C 2.242 178.977 176.600 0.225 0.000 0.982 198 E CA 1.044 57.733 56.400 0.482 0.000 0.803 198 E CB 0.004 29.913 29.700 0.349 0.000 0.755 198 E HN 0.162 nan 8.360 nan 0.000 0.453 199 V N 1.430 121.425 119.914 0.136 0.000 2.332 199 V HA -0.301 3.818 4.120 -0.001 0.000 0.248 199 V C 2.586 178.710 176.094 0.051 0.000 1.055 199 V CA 2.221 64.559 62.300 0.063 0.000 1.038 199 V CB -0.719 31.116 31.823 0.020 0.000 0.651 199 V HN 0.347 nan 8.190 nan 0.000 0.450 200 Q N 0.161 120.003 119.800 0.071 0.000 2.020 200 Q HA -0.218 4.121 4.340 -0.001 0.000 0.202 200 Q C 2.017 178.028 176.000 0.019 0.000 0.982 200 Q CA 2.266 58.106 55.803 0.062 0.000 0.838 200 Q CB -0.674 28.139 28.738 0.124 0.000 0.899 200 Q HN 0.521 nan 8.270 nan 0.000 0.423 201 L N 0.371 121.581 121.223 -0.022 0.000 1.989 201 L HA -0.163 4.176 4.340 -0.001 0.000 0.211 201 L C 2.299 179.095 176.870 -0.122 0.000 1.071 201 L CA 2.837 57.547 54.840 -0.217 0.000 0.749 201 L CB -1.262 40.505 42.059 -0.488 0.000 0.890 201 L HN 0.584 nan 8.230 nan 0.000 0.431 202 T N -2.925 111.608 114.554 -0.035 0.000 2.962 202 T HA -0.035 4.314 4.350 -0.001 0.000 0.270 202 T C 1.870 176.557 174.700 -0.022 0.000 1.088 202 T CA 0.800 62.889 62.100 -0.018 0.000 1.127 202 T CB -0.851 68.029 68.868 0.021 0.000 0.883 202 T HN 0.407 nan 8.240 nan 0.000 0.493 203 A N 1.800 124.610 122.820 -0.017 0.000 1.933 203 A HA 0.229 4.548 4.320 -0.001 0.000 0.218 203 A C 1.658 179.227 177.584 -0.025 0.000 1.175 203 A CA 1.391 53.419 52.037 -0.015 0.000 0.628 203 A CB -0.703 18.292 19.000 -0.008 0.000 0.814 203 A HN 0.671 nan 8.150 nan 0.000 0.444 204 L N -4.114 117.084 121.223 -0.040 0.000 5.712 204 L HA -0.325 4.014 4.340 -0.001 0.000 0.053 204 L C 1.207 178.061 176.870 -0.026 0.000 2.787 204 L CA 1.204 56.019 54.840 -0.043 0.000 1.527 204 L CB -1.155 40.879 42.059 -0.042 0.000 2.908 204 L HN 0.314 nan 8.230 nan 0.000 0.994 205 L N 0.126 121.336 121.223 -0.021 0.000 2.640 205 L HA 0.221 4.560 4.340 -0.001 0.000 0.230 205 L C 0.747 177.611 176.870 -0.010 0.000 1.123 205 L CA 0.762 55.594 54.840 -0.014 0.000 0.900 205 L CB -0.685 41.365 42.059 -0.014 0.000 1.146 205 L HN 0.331 nan 8.230 nan 0.000 0.484 206 Q N 0.245 120.038 119.800 -0.011 0.000 2.369 206 Q HA 0.050 4.389 4.340 -0.001 0.000 0.295 206 Q C -0.060 175.937 176.000 -0.006 0.000 1.075 206 Q CA 0.301 56.099 55.803 -0.008 0.000 0.941 206 Q CB 0.420 29.153 28.738 -0.008 0.000 1.260 206 Q HN -0.043 nan 8.270 nan 0.000 0.417 207 I N 2.236 122.804 120.570 -0.005 0.000 2.471 207 I HA 0.177 4.347 4.170 -0.001 0.000 0.286 207 I C 0.448 176.562 176.117 -0.005 0.000 1.079 207 I CA 0.088 61.386 61.300 -0.003 0.000 1.398 207 I CB -0.063 37.935 38.000 -0.003 0.000 1.403 207 I HN 0.310 nan 8.210 nan 0.000 0.530 208 V N 0.000 119.911 119.914 -0.005 0.000 2.409 208 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 208 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 208 V CB 0.000 31.820 31.823 -0.006 0.000 1.184 208 V HN 0.000 nan 8.190 nan 0.000 0.556