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 2vzz_1_C DATA FIRST_RESID 2 DATA SEQUENCE SRHWPLFDLR ITTPRLQLQL PTEELCDQLI DTILEGVHDP DRMPFSVPWT DATA SEQUENCE RASREDLPFN TLSHLWQQLA GFKRDDWSLP LAVLVDGRAV GVQALSSKDF DATA SEQUENCE PITRQVDSGS WLGLRYQGHG YGTEMRAAVL YFAFAELEAQ VATSRSFVDN DATA SEQUENCE PASIAVSRRN GYRDNGLDRV AREGAMAEAL LFRLTRDDWQ RHRTVEVRVD DATA SEQUENCE GFDRCRPLFG 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 0.000 174.450 174.600 -0.250 0.000 1.055 2 S CA 0.000 57.901 58.200 -0.498 0.000 1.107 2 S CB 0.000 63.129 63.200 -0.118 0.000 0.593 3 R N 2.500 122.908 120.500 -0.153 0.000 2.320 3 R HA 0.259 4.599 4.340 0.001 0.000 0.211 3 R C 0.066 176.250 176.300 -0.194 0.000 0.931 3 R CA 0.334 56.340 56.100 -0.157 0.000 1.071 3 R CB -0.308 29.858 30.300 -0.224 0.000 1.025 3 R HN 0.572 nan 8.270 nan 0.000 0.495 4 H N -0.373 118.754 119.070 0.095 0.000 2.512 4 H HA 0.158 4.714 4.556 0.000 0.000 0.276 4 H C -1.252 174.256 175.328 0.299 0.000 1.126 4 H CA -0.162 55.966 56.048 0.133 0.000 1.060 4 H CB 0.273 30.079 29.762 0.072 0.000 1.646 4 H HN 0.344 nan 8.280 nan 0.000 0.571 5 W N 2.571 123.970 121.300 0.165 0.000 3.089 5 W HA 0.189 4.849 4.660 -0.000 0.000 0.333 5 W C -2.678 173.905 176.519 0.108 0.000 1.053 5 W CA -1.969 55.459 57.345 0.139 0.000 1.257 5 W CB 2.004 31.614 29.460 0.249 0.000 1.281 5 W HN -0.116 nan 8.180 nan 0.000 0.427 6 P HA -0.138 nan 4.420 nan 0.000 0.226 6 P C 1.671 178.692 177.300 -0.465 0.000 1.153 6 P CA 0.941 63.851 63.100 -0.317 0.000 0.777 6 P CB 0.469 31.979 31.700 -0.317 0.000 0.794 7 L N -1.883 118.767 121.223 -0.955 0.000 2.263 7 L HA -0.142 4.198 4.340 0.001 0.000 0.216 7 L C 2.080 178.637 176.870 -0.522 0.000 1.111 7 L CA 1.253 55.596 54.840 -0.828 0.000 0.773 7 L CB -0.733 40.593 42.059 -1.221 0.000 0.906 7 L HN -0.086 nan 8.230 nan 0.000 0.439 8 F N -0.520 119.294 119.950 -0.227 0.000 2.661 8 F HA -0.140 4.387 4.527 0.000 0.000 0.298 8 F C 1.942 177.686 175.800 -0.093 0.000 1.137 8 F CA 0.611 58.558 58.000 -0.087 0.000 1.454 8 F CB -0.069 38.929 39.000 -0.004 0.000 1.103 8 F HN 0.120 nan 8.300 nan 0.000 0.577 9 D N 0.162 120.572 120.400 0.017 0.000 2.348 9 D HA 0.017 4.658 4.640 0.001 0.000 0.211 9 D C 0.767 177.049 176.300 -0.030 0.000 0.998 9 D CA 0.238 54.236 54.000 -0.004 0.000 0.873 9 D CB -0.043 40.741 40.800 -0.027 0.000 0.925 9 D HN 0.117 nan 8.370 nan 0.000 0.524 10 L N 2.078 123.258 121.223 -0.071 0.000 2.499 10 L HA 0.103 4.443 4.340 0.001 0.000 0.273 10 L C -0.207 176.599 176.870 -0.107 0.000 1.195 10 L CA 0.416 55.206 54.840 -0.084 0.000 0.882 10 L CB 0.248 42.214 42.059 -0.156 0.000 1.133 10 L HN -0.241 nan 8.230 nan 0.000 0.483 11 R N 5.243 125.688 120.500 -0.091 0.000 2.575 11 R HA 0.578 4.918 4.340 0.001 0.000 0.293 11 R C -1.458 174.778 176.300 -0.107 0.000 0.983 11 R CA -0.619 55.425 56.100 -0.093 0.000 0.887 11 R CB 1.819 32.089 30.300 -0.050 0.000 1.184 11 R HN 0.486 nan 8.270 nan 0.000 0.445 12 I N 1.611 122.101 120.570 -0.132 0.000 2.411 12 I HA 0.368 4.539 4.170 0.001 0.000 0.284 12 I C 0.429 176.503 176.117 -0.072 0.000 1.012 12 I CA -0.902 60.339 61.300 -0.098 0.000 1.119 12 I CB 1.392 39.308 38.000 -0.139 0.000 1.261 12 I HN 0.725 nan 8.210 nan 0.000 0.448 13 T N 0.971 115.492 114.554 -0.055 0.000 2.856 13 T HA 0.822 5.172 4.350 0.001 0.000 0.283 13 T C -0.004 174.665 174.700 -0.052 0.000 1.008 13 T CA -0.380 61.689 62.100 -0.052 0.000 0.997 13 T CB 1.888 70.728 68.868 -0.045 0.000 0.992 13 T HN 0.831 nan 8.240 nan 0.000 0.454 14 T N -0.413 114.119 114.554 -0.037 0.000 2.841 14 T HA 0.616 4.966 4.350 0.001 0.000 0.276 14 T C -1.965 172.727 174.700 -0.014 0.000 1.003 14 T CA -1.950 60.135 62.100 -0.025 0.000 0.995 14 T CB 0.789 69.659 68.868 0.003 0.000 1.260 14 T HN 0.286 nan 8.240 nan 0.000 0.581 15 P HA 0.067 nan 4.420 nan 0.000 0.218 15 P C 1.209 178.522 177.300 0.021 0.000 1.148 15 P CA 0.986 64.091 63.100 0.008 0.000 0.822 15 P CB 0.132 31.842 31.700 0.015 0.000 0.784 16 R N -2.041 118.484 120.500 0.043 0.000 2.335 16 R HA 0.314 4.654 4.340 0.001 0.000 0.210 16 R C 0.381 176.678 176.300 -0.006 0.000 0.892 16 R CA 0.024 56.158 56.100 0.058 0.000 1.048 16 R CB 0.341 30.743 30.300 0.170 0.000 1.067 16 R HN 0.207 nan 8.270 nan 0.000 0.524 17 L N 0.333 121.542 121.223 -0.024 0.000 2.354 17 L HA 0.457 4.797 4.340 0.001 0.000 0.264 17 L C -0.790 176.034 176.870 -0.077 0.000 1.008 17 L CA -0.921 53.870 54.840 -0.082 0.000 0.819 17 L CB 2.289 44.307 42.059 -0.069 0.000 1.339 17 L HN -0.093 nan 8.230 nan 0.000 0.420 18 Q N 1.854 121.592 119.800 -0.104 0.000 2.356 18 Q HA 0.667 5.007 4.340 0.001 0.000 0.270 18 Q C -1.995 173.936 176.000 -0.115 0.000 1.058 18 Q CA -0.704 55.042 55.803 -0.095 0.000 0.802 18 Q CB 2.312 31.000 28.738 -0.083 0.000 1.303 18 Q HN 0.455 nan 8.270 nan 0.000 0.444 19 L N 3.800 124.954 121.223 -0.116 0.000 2.365 19 L HA 0.554 4.894 4.340 0.001 0.000 0.273 19 L C -0.791 175.991 176.870 -0.146 0.000 1.000 19 L CA -0.084 54.673 54.840 -0.137 0.000 0.819 19 L CB 2.005 43.977 42.059 -0.144 0.000 1.284 19 L HN 0.779 nan 8.230 nan 0.000 0.418 20 Q N 1.876 121.596 119.800 -0.133 0.000 2.630 20 Q HA 0.550 4.890 4.340 0.001 0.000 0.295 20 Q C -1.513 174.425 176.000 -0.103 0.000 0.944 20 Q CA -1.142 54.588 55.803 -0.121 0.000 0.766 20 Q CB 1.832 30.533 28.738 -0.061 0.000 1.471 20 Q HN 0.295 nan 8.270 nan 0.000 0.416 21 L N 2.886 124.039 121.223 -0.116 0.000 2.453 21 L HA 0.310 4.650 4.340 0.001 0.000 0.272 21 L C -2.216 174.698 176.870 0.073 0.000 1.182 21 L CA -1.124 53.644 54.840 -0.120 0.000 0.858 21 L CB 0.448 42.257 42.059 -0.416 0.000 1.120 21 L HN 0.515 nan 8.230 nan 0.000 0.474 22 P HA 0.160 nan 4.420 nan 0.000 0.282 22 P C -0.714 176.781 177.300 0.325 0.000 1.274 22 P CA -0.443 62.748 63.100 0.151 0.000 0.770 22 P CB 0.383 32.128 31.700 0.075 0.000 0.867 23 T N -0.550 114.166 114.554 0.269 0.000 2.754 23 T HA 0.092 4.442 4.350 0.001 0.000 0.286 23 T C 1.319 176.091 174.700 0.121 0.000 0.997 23 T CA -0.460 61.737 62.100 0.160 0.000 0.982 23 T CB 0.758 69.638 68.868 0.022 0.000 1.027 23 T HN 0.444 nan 8.240 nan 0.000 0.529 24 E N 0.216 120.462 120.200 0.077 0.000 2.086 24 E HA -0.338 4.012 4.350 0.001 0.000 0.205 24 E C 1.963 178.611 176.600 0.081 0.000 1.027 24 E CA 2.091 58.556 56.400 0.109 0.000 0.830 24 E CB -0.183 29.561 29.700 0.073 0.000 0.751 24 E HN 0.794 nan 8.360 nan 0.000 0.456 25 E N 0.340 120.569 120.200 0.049 0.000 2.072 25 E HA -0.137 4.213 4.350 0.001 0.000 0.191 25 E C 2.115 178.738 176.600 0.038 0.000 0.985 25 E CA 1.180 57.603 56.400 0.038 0.000 0.801 25 E CB -0.303 29.410 29.700 0.021 0.000 0.750 25 E HN 0.413 nan 8.360 nan 0.000 0.452 26 L N -0.361 120.887 121.223 0.043 0.000 2.093 26 L HA -0.191 4.149 4.340 0.001 0.000 0.208 26 L C 2.607 179.500 176.870 0.038 0.000 1.085 26 L CA 1.008 55.868 54.840 0.034 0.000 0.755 26 L CB -0.519 41.560 42.059 0.033 0.000 0.904 26 L HN 0.287 nan 8.230 nan 0.000 0.435 27 C N 0.061 119.390 119.300 0.049 0.000 2.401 27 C HA -0.199 4.261 4.460 0.001 0.000 0.276 27 C C 2.430 177.428 174.990 0.013 0.000 1.233 27 C CA 0.864 59.893 59.018 0.018 0.000 1.753 27 C CB -0.793 26.942 27.740 -0.009 0.000 2.029 27 C HN 0.555 nan 8.230 nan 0.000 0.478 28 D N -0.110 120.306 120.400 0.027 0.000 2.183 28 D HA -0.094 4.546 4.640 0.001 0.000 0.203 28 D C 2.316 178.645 176.300 0.048 0.000 0.969 28 D CA 0.955 54.974 54.000 0.031 0.000 0.842 28 D CB -0.501 40.323 40.800 0.040 0.000 0.957 28 D HN 0.622 nan 8.370 nan 0.000 0.484 29 Q N 0.148 119.978 119.800 0.049 0.000 2.084 29 Q HA -0.067 4.273 4.340 0.001 0.000 0.202 29 Q C 2.470 178.529 176.000 0.097 0.000 0.978 29 Q CA 0.713 56.551 55.803 0.058 0.000 0.844 29 Q CB -0.068 28.688 28.738 0.029 0.000 0.898 29 Q HN 0.301 nan 8.270 nan 0.000 0.426 30 L N -0.069 121.219 121.223 0.110 0.000 2.079 30 L HA -0.210 4.131 4.340 0.001 0.000 0.210 30 L C 2.524 179.554 176.870 0.267 0.000 1.081 30 L CA 0.740 55.721 54.840 0.235 0.000 0.752 30 L CB -0.470 41.729 42.059 0.233 0.000 0.896 30 L HN 0.175 nan 8.230 nan 0.000 0.433 31 I N -0.782 119.867 120.570 0.132 0.000 2.252 31 I HA -0.206 3.964 4.170 0.001 0.000 0.245 31 I C 2.242 178.419 176.117 0.099 0.000 1.102 31 I CA 1.123 62.473 61.300 0.083 0.000 1.385 31 I CB -1.003 37.009 38.000 0.021 0.000 1.064 31 I HN 0.374 nan 8.210 nan 0.000 0.414 32 D N 0.354 120.816 120.400 0.102 0.000 2.123 32 D HA -0.163 4.478 4.640 0.001 0.000 0.196 32 D C 2.293 178.677 176.300 0.140 0.000 0.992 32 D CA 2.004 56.064 54.000 0.101 0.000 0.833 32 D CB -0.637 40.218 40.800 0.091 0.000 0.954 32 D HN 0.390 nan 8.370 nan 0.000 0.455 33 T N 1.135 115.811 114.554 0.204 0.000 2.652 33 T HA -0.127 4.223 4.350 0.001 0.000 0.267 33 T C 2.364 177.219 174.700 0.259 0.000 1.039 33 T CA 1.057 63.335 62.100 0.296 0.000 1.153 33 T CB -0.554 68.557 68.868 0.404 0.000 0.863 33 T HN 0.051 nan 8.240 nan 0.000 0.428 34 I N 1.322 122.019 120.570 0.211 0.000 2.185 34 I HA -0.118 4.052 4.170 0.001 0.000 0.246 34 I C 2.443 178.588 176.117 0.046 0.000 1.088 34 I CA 0.981 62.320 61.300 0.065 0.000 1.347 34 I CB -1.291 36.707 38.000 -0.003 0.000 1.041 34 I HN 0.404 nan 8.210 nan 0.000 0.415 35 L N -0.603 120.656 121.223 0.060 0.000 2.465 35 L HA -0.102 4.239 4.340 0.001 0.000 0.224 35 L C 2.252 179.141 176.870 0.032 0.000 1.145 35 L CA 1.026 55.887 54.840 0.035 0.000 0.834 35 L CB -0.611 41.471 42.059 0.039 0.000 0.944 35 L HN 0.413 nan 8.230 nan 0.000 0.451 36 E N 0.035 120.270 120.200 0.058 0.000 2.489 36 E HA 0.184 4.534 4.350 0.001 0.000 0.193 36 E C 0.632 177.247 176.600 0.026 0.000 1.057 36 E CA 0.287 56.714 56.400 0.046 0.000 0.866 36 E CB 0.361 30.104 29.700 0.071 0.000 0.916 36 E HN 0.417 nan 8.360 nan 0.000 0.500 37 G N -0.369 108.440 108.800 0.015 0.000 2.906 37 G HA2 -0.154 3.806 3.960 0.001 0.000 0.686 37 G HA3 -0.154 3.806 3.960 0.001 0.000 0.686 37 G C 0.014 174.928 174.900 0.024 0.000 1.170 37 G CA -0.607 44.478 45.100 -0.024 0.000 0.775 37 G HN 0.005 nan 8.290 nan 0.000 0.630 38 V N 1.650 121.530 119.914 -0.058 0.000 2.996 38 V HA 0.390 4.510 4.120 0.001 0.000 0.235 38 V C 0.766 176.932 176.094 0.121 0.000 1.205 38 V CA 2.289 64.628 62.300 0.065 0.000 1.225 38 V CB 0.086 31.889 31.823 -0.032 0.000 0.995 38 V HN 1.403 nan 8.190 nan 0.000 0.484 39 H N -1.985 117.093 119.070 0.014 0.000 3.016 39 H HA 0.582 5.138 4.556 0.000 0.000 0.362 39 H C -0.950 174.355 175.328 -0.038 0.000 1.233 39 H CA -1.110 54.928 56.048 -0.016 0.000 1.124 39 H CB 0.544 30.255 29.762 -0.085 0.000 1.850 39 H HN 0.003 nan 8.280 nan 0.000 0.549 40 D N 1.728 122.202 120.400 0.122 0.000 2.581 40 D HA -0.021 4.619 4.640 0.001 0.000 0.238 40 D C -1.413 174.970 176.300 0.138 0.000 1.145 40 D CA -1.354 52.690 54.000 0.074 0.000 0.866 40 D CB 0.820 41.651 40.800 0.052 0.000 1.151 40 D HN 0.450 nan 8.370 nan 0.000 0.500 41 P HA -0.063 nan 4.420 nan 0.000 0.222 41 P C 0.179 177.500 177.300 0.036 0.000 1.147 41 P CA 0.669 63.783 63.100 0.023 0.000 0.790 41 P CB 0.229 31.910 31.700 -0.033 0.000 0.780 42 D N -0.883 119.526 120.400 0.015 0.000 2.348 42 D HA 0.013 4.653 4.640 0.001 0.000 0.248 42 D C 0.586 176.866 176.300 -0.034 0.000 1.142 42 D CA 0.848 54.841 54.000 -0.012 0.000 0.904 42 D CB -0.272 40.518 40.800 -0.017 0.000 0.901 42 D HN 0.040 nan 8.370 nan 0.000 0.523 43 R N 0.284 120.769 120.500 -0.026 0.000 2.698 43 R HA 0.527 4.867 4.340 0.001 0.000 0.275 43 R C -1.696 174.433 176.300 -0.284 0.000 1.001 43 R CA -0.758 55.264 56.100 -0.131 0.000 0.896 43 R CB 1.118 31.353 30.300 -0.108 0.000 1.218 43 R HN -0.126 nan 8.270 nan 0.000 0.462 44 M N 6.183 125.548 119.600 -0.393 0.000 1.956 44 M HA 0.441 4.922 4.480 0.001 0.000 0.256 44 M C -2.286 173.699 176.300 -0.525 0.000 0.869 44 M CA -2.331 52.669 55.300 -0.501 0.000 0.886 44 M CB 1.843 34.258 32.600 -0.308 0.000 1.739 44 M HN 0.432 nan 8.290 nan 0.000 0.381 45 P HA 0.137 nan 4.420 nan 0.000 0.249 45 P C -0.650 176.509 177.300 -0.235 0.000 1.229 45 P CA 0.466 63.308 63.100 -0.429 0.000 0.788 45 P CB -0.248 31.042 31.700 -0.683 0.000 1.072 46 F N 0.348 120.385 119.950 0.146 0.000 2.450 46 F HA 0.254 4.782 4.527 0.001 0.000 0.332 46 F C 1.970 177.990 175.800 0.367 0.000 1.093 46 F CA -0.863 57.290 58.000 0.254 0.000 1.003 46 F CB 1.299 40.359 39.000 0.100 0.000 1.151 46 F HN -0.278 nan 8.300 nan 0.000 0.474 47 S N 0.046 116.092 115.700 0.577 0.000 2.453 47 S HA 0.019 4.489 4.470 0.001 0.000 0.231 47 S C 0.360 175.133 174.600 0.288 0.000 1.005 47 S CA 0.185 58.652 58.200 0.445 0.000 0.949 47 S CB -0.290 63.085 63.200 0.293 0.000 0.774 47 S HN 0.292 nan 8.310 nan 0.000 0.510 48 V N 4.420 124.516 119.914 0.303 0.000 2.334 48 V HA 0.367 4.487 4.120 0.001 0.000 0.281 48 V C -2.182 174.053 176.094 0.235 0.000 1.016 48 V CA -1.892 60.545 62.300 0.228 0.000 0.832 48 V CB 1.429 33.360 31.823 0.180 0.000 0.999 48 V HN 0.203 nan 8.190 nan 0.000 0.439 49 P HA -0.005 nan 4.420 nan 0.000 0.249 49 P C 1.253 178.551 177.300 -0.003 0.000 1.686 49 P CA -0.152 62.981 63.100 0.056 0.000 0.873 49 P CB -0.231 31.489 31.700 0.034 0.000 1.828 50 W N 0.813 122.088 121.300 -0.041 0.000 2.350 50 W HA -0.137 4.524 4.660 0.001 0.000 0.289 50 W C 0.555 177.013 176.519 -0.101 0.000 1.215 50 W CA 1.492 58.758 57.345 -0.132 0.000 1.236 50 W CB -2.406 26.885 29.460 -0.283 0.000 1.130 50 W HN 0.101 nan 8.180 nan 0.000 0.541 51 T N -0.878 113.305 114.554 -0.618 0.000 3.113 51 T HA 0.027 4.377 4.350 0.001 0.000 0.263 51 T C 1.663 176.239 174.700 -0.207 0.000 1.143 51 T CA 0.474 62.260 62.100 -0.522 0.000 1.090 51 T CB -0.314 68.178 68.868 -0.626 0.000 0.922 51 T HN 0.039 nan 8.240 nan 0.000 0.521 52 R N 1.421 121.859 120.500 -0.102 0.000 2.193 52 R HA 0.370 4.710 4.340 0.001 0.000 0.213 52 R C 1.404 177.689 176.300 -0.025 0.000 1.055 52 R CA 0.450 56.521 56.100 -0.048 0.000 0.995 52 R CB -0.745 29.544 30.300 -0.018 0.000 0.893 52 R HN 0.550 nan 8.270 nan 0.000 0.459 53 A N 1.825 124.644 122.820 -0.003 0.000 2.507 53 A HA 0.122 4.442 4.320 0.001 0.000 0.235 53 A C 0.640 178.228 177.584 0.008 0.000 1.070 53 A CA 0.047 52.096 52.037 0.020 0.000 0.768 53 A CB 0.177 19.208 19.000 0.052 0.000 1.011 53 A HN 0.386 nan 8.150 nan 0.000 0.502 54 S N 1.674 117.382 115.700 0.014 0.000 2.566 54 S HA 0.070 4.540 4.470 0.001 0.000 0.280 54 S C 1.128 175.734 174.600 0.011 0.000 1.343 54 S CA 0.226 58.430 58.200 0.007 0.000 1.036 54 S CB 0.351 63.558 63.200 0.011 0.000 0.866 54 S HN 0.693 nan 8.310 nan 0.000 0.526 55 R N 1.441 121.943 120.500 0.003 0.000 2.154 55 R HA -0.197 4.143 4.340 0.001 0.000 0.248 55 R C 2.028 178.340 176.300 0.020 0.000 1.155 55 R CA 2.285 58.390 56.100 0.008 0.000 0.979 55 R CB -0.480 29.822 30.300 0.003 0.000 0.869 55 R HN 0.789 nan 8.270 nan 0.000 0.452 56 E N -0.158 120.054 120.200 0.021 0.000 2.152 56 E HA -0.127 4.223 4.350 0.001 0.000 0.192 56 E C 1.142 177.768 176.600 0.044 0.000 0.983 56 E CA 1.111 57.527 56.400 0.027 0.000 0.818 56 E CB 0.109 29.821 29.700 0.020 0.000 0.758 56 E HN 0.280 nan 8.360 nan 0.000 0.467 57 D N -0.504 119.926 120.400 0.049 0.000 2.355 57 D HA 0.075 4.716 4.640 0.001 0.000 0.206 57 D C 1.727 178.080 176.300 0.089 0.000 1.010 57 D CA 0.079 54.125 54.000 0.077 0.000 0.875 57 D CB 0.091 40.932 40.800 0.069 0.000 0.966 57 D HN 0.074 nan 8.370 nan 0.000 0.512 58 L N 1.072 122.331 121.223 0.061 0.000 2.043 58 L HA -0.143 4.197 4.340 0.001 0.000 0.212 58 L C -0.580 176.307 176.870 0.029 0.000 1.075 58 L CA 1.603 56.475 54.840 0.054 0.000 0.752 58 L CB -1.092 40.993 42.059 0.045 0.000 0.891 58 L HN 0.078 nan 8.230 nan 0.000 0.432 59 P HA -0.231 nan 4.420 nan 0.000 0.214 59 P C 1.515 178.802 177.300 -0.021 0.000 1.163 59 P CA 1.442 64.547 63.100 0.009 0.000 0.883 59 P CB -0.098 31.626 31.700 0.040 0.000 0.788 60 F N 0.750 120.657 119.950 -0.073 0.000 2.134 60 F HA -0.168 4.359 4.527 0.001 0.000 0.299 60 F C 1.746 177.476 175.800 -0.117 0.000 1.097 60 F CA 1.452 59.393 58.000 -0.098 0.000 1.264 60 F CB -0.845 38.140 39.000 -0.024 0.000 1.001 60 F HN -0.190 nan 8.300 nan 0.000 0.479 61 N N -0.089 118.572 118.700 -0.065 0.000 2.137 61 N HA -0.168 4.572 4.740 0.001 0.000 0.190 61 N C 1.761 177.104 175.510 -0.278 0.000 1.017 61 N CA 2.042 55.008 53.050 -0.140 0.000 0.859 61 N CB -1.008 37.473 38.487 -0.009 0.000 1.002 61 N HN 0.328 nan 8.380 nan 0.000 0.428 62 T N 1.390 115.776 114.554 -0.280 0.000 2.770 62 T HA 0.077 4.427 4.350 0.001 0.000 0.263 62 T C 2.173 176.611 174.700 -0.437 0.000 1.039 62 T CA 0.433 62.342 62.100 -0.318 0.000 1.142 62 T CB -0.240 68.484 68.868 -0.240 0.000 0.868 62 T HN 0.100 nan 8.240 nan 0.000 0.435 63 L N 0.904 121.739 121.223 -0.646 0.000 1.989 63 L HA -0.144 4.196 4.340 0.001 0.000 0.211 63 L C 2.927 179.067 176.870 -1.217 0.000 1.071 63 L CA 1.235 55.375 54.840 -1.167 0.000 0.749 63 L CB -0.705 40.478 42.059 -1.460 0.000 0.890 63 L HN 0.277 nan 8.230 nan 0.000 0.431 64 S N -1.245 113.855 115.700 -0.999 0.000 2.372 64 S HA -0.320 4.150 4.470 0.001 0.000 0.227 64 S C 2.098 176.589 174.600 -0.182 0.000 1.044 64 S CA 1.797 59.684 58.200 -0.522 0.000 1.050 64 S CB -0.417 62.408 63.200 -0.625 0.000 0.901 64 S HN 0.534 nan 8.310 nan 0.000 0.447 65 H N 0.269 119.146 119.070 -0.323 0.000 2.333 65 H HA 0.028 4.585 4.556 0.001 0.000 0.302 65 H C 2.240 177.476 175.328 -0.154 0.000 1.075 65 H CA 1.629 57.548 56.048 -0.215 0.000 1.348 65 H CB -0.276 29.311 29.762 -0.292 0.000 1.393 65 H HN 0.371 nan 8.280 nan 0.000 0.509 66 L N -0.261 120.781 121.223 -0.302 0.000 2.042 66 L HA -0.250 4.091 4.340 0.001 0.000 0.210 66 L C 2.752 179.593 176.870 -0.049 0.000 1.076 66 L CA 1.044 55.737 54.840 -0.245 0.000 0.749 66 L CB -0.541 41.393 42.059 -0.209 0.000 0.893 66 L HN 0.397 nan 8.230 nan 0.000 0.432 67 W N 0.636 121.870 121.300 -0.111 0.000 2.335 67 W HA -0.187 4.474 4.660 0.001 0.000 0.311 67 W C 2.700 179.174 176.519 -0.075 0.000 1.213 67 W CA 0.913 58.215 57.345 -0.072 0.000 1.274 67 W CB -1.109 28.308 29.460 -0.073 0.000 1.148 67 W HN 0.293 nan 8.180 nan 0.000 0.498 68 Q N -0.171 119.715 119.800 0.143 0.000 2.135 68 Q HA -0.244 4.096 4.340 0.001 0.000 0.204 68 Q C 2.214 178.223 176.000 0.015 0.000 0.981 68 Q CA 1.831 57.670 55.803 0.060 0.000 0.856 68 Q CB -0.460 28.307 28.738 0.048 0.000 0.902 68 Q HN 0.444 nan 8.270 nan 0.000 0.425 69 Q N 0.019 119.789 119.800 -0.049 0.000 2.083 69 Q HA -0.103 4.237 4.340 0.001 0.000 0.198 69 Q C 2.153 178.189 176.000 0.061 0.000 0.969 69 Q CA 0.902 56.685 55.803 -0.033 0.000 0.838 69 Q CB 0.021 28.674 28.738 -0.141 0.000 0.900 69 Q HN 0.385 nan 8.270 nan 0.000 0.436 70 L N -0.013 121.253 121.223 0.071 0.000 2.046 70 L HA -0.149 4.191 4.340 0.001 0.000 0.208 70 L C 2.439 179.328 176.870 0.032 0.000 1.077 70 L CA 1.041 55.939 54.840 0.096 0.000 0.747 70 L CB -0.531 41.619 42.059 0.151 0.000 0.896 70 L HN 0.177 nan 8.230 nan 0.000 0.432 71 A N 0.044 122.874 122.820 0.017 0.000 2.067 71 A HA -0.035 4.285 4.320 0.001 0.000 0.219 71 A C 2.252 179.827 177.584 -0.015 0.000 1.158 71 A CA 1.423 53.435 52.037 -0.042 0.000 0.661 71 A CB -0.855 18.130 19.000 -0.025 0.000 0.801 71 A HN 0.447 nan 8.150 nan 0.000 0.452 72 G N -1.865 106.962 108.800 0.046 0.000 2.880 72 G HA2 0.182 4.142 3.960 0.001 0.000 0.209 72 G HA3 0.182 4.142 3.960 0.001 0.000 0.209 72 G C 0.350 175.315 174.900 0.107 0.000 1.157 72 G CA -0.369 44.765 45.100 0.057 0.000 0.779 72 G HN 0.393 nan 8.290 nan 0.000 0.539 73 F N 2.000 121.976 119.950 0.043 0.000 2.569 73 F HA 0.304 4.831 4.527 0.000 0.000 0.395 73 F C 0.468 176.326 175.800 0.097 0.000 1.028 73 F CA 0.375 58.450 58.000 0.124 0.000 1.158 73 F CB 0.361 39.478 39.000 0.195 0.000 1.023 73 F HN -0.133 nan 8.300 nan 0.000 0.547 74 K N 5.708 125.958 120.400 -0.250 0.000 2.464 74 K HA 0.245 4.565 4.320 0.001 0.000 0.253 74 K C 0.657 177.108 176.600 -0.248 0.000 0.933 74 K CA -1.007 55.225 56.287 -0.091 0.000 0.801 74 K CB 2.038 34.528 32.500 -0.017 0.000 1.271 74 K HN 0.564 nan 8.250 nan 0.000 0.430 75 R N 1.051 121.545 120.500 -0.009 0.000 2.119 75 R HA -0.200 4.140 4.340 0.001 0.000 0.246 75 R C 0.045 176.473 176.300 0.212 0.000 1.146 75 R CA 2.139 58.315 56.100 0.128 0.000 0.962 75 R CB 0.109 30.509 30.300 0.166 0.000 0.863 75 R HN 0.601 nan 8.270 nan 0.000 0.442 76 D N -0.671 119.782 120.400 0.088 0.000 2.349 76 D HA 0.049 4.689 4.640 0.001 0.000 0.214 76 D C -0.537 175.730 176.300 -0.054 0.000 1.063 76 D CA 0.424 54.451 54.000 0.045 0.000 0.847 76 D CB 0.527 41.346 40.800 0.031 0.000 0.933 76 D HN 0.145 nan 8.370 nan 0.000 0.513 77 D N 0.939 121.278 120.400 -0.103 0.000 2.312 77 D HA 0.031 4.671 4.640 0.001 0.000 0.229 77 D C -1.219 174.970 176.300 -0.185 0.000 1.337 77 D CA -0.538 53.353 54.000 -0.183 0.000 0.964 77 D CB 0.317 41.056 40.800 -0.101 0.000 1.456 77 D HN 0.035 nan 8.370 nan 0.000 0.547 78 W N 1.900 123.040 121.300 -0.266 0.000 2.950 78 W HA 0.720 5.380 4.660 0.001 0.000 0.340 78 W C -1.341 175.111 176.519 -0.111 0.000 1.139 78 W CA -1.228 55.907 57.345 -0.350 0.000 1.188 78 W CB 1.290 30.231 29.460 -0.866 0.000 1.426 78 W HN 0.229 nan 8.180 nan 0.000 0.531 79 S N 2.264 118.176 115.700 0.354 0.000 2.614 79 S HA 0.600 5.070 4.470 0.001 0.000 0.288 79 S C -1.359 173.477 174.600 0.393 0.000 1.137 79 S CA -0.653 57.735 58.200 0.313 0.000 0.992 79 S CB 0.802 64.070 63.200 0.114 0.000 1.026 79 S HN 0.494 nan 8.310 nan 0.000 0.486 80 L N 6.500 127.975 121.223 0.420 0.000 2.283 80 L HA 0.457 4.797 4.340 0.001 0.000 0.281 80 L C -2.179 174.762 176.870 0.118 0.000 1.033 80 L CA -1.892 53.102 54.840 0.255 0.000 0.848 80 L CB 1.550 43.745 42.059 0.227 0.000 1.226 80 L HN 0.514 nan 8.230 nan 0.000 0.429 81 P HA 0.206 nan 4.420 nan 0.000 0.251 81 P C -0.484 176.792 177.300 -0.040 0.000 1.718 81 P CA -0.278 62.824 63.100 0.004 0.000 1.119 81 P CB 0.319 32.002 31.700 -0.028 0.000 1.762 82 L N 2.366 123.552 121.223 -0.062 0.000 2.360 82 L HA 0.357 4.697 4.340 0.001 0.000 0.276 82 L C 1.154 177.940 176.870 -0.140 0.000 1.121 82 L CA -0.663 54.113 54.840 -0.108 0.000 0.845 82 L CB 0.497 42.475 42.059 -0.135 0.000 1.143 82 L HN 0.266 nan 8.230 nan 0.000 0.452 83 A N 4.428 127.171 122.820 -0.129 0.000 2.488 83 A HA 0.415 4.735 4.320 0.001 0.000 0.249 83 A C -0.095 177.378 177.584 -0.185 0.000 1.083 83 A CA -0.298 51.643 52.037 -0.160 0.000 0.768 83 A CB 0.281 19.222 19.000 -0.099 0.000 1.017 83 A HN 0.468 nan 8.150 nan 0.000 0.496 84 V N 4.395 124.160 119.914 -0.249 0.000 2.350 84 V HA 0.293 4.413 4.120 0.001 0.000 0.276 84 V C -0.479 175.450 176.094 -0.276 0.000 1.028 84 V CA -0.298 61.854 62.300 -0.246 0.000 0.860 84 V CB 0.710 32.379 31.823 -0.258 0.000 0.990 84 V HN 0.679 nan 8.190 nan 0.000 0.453 85 L N 5.278 126.361 121.223 -0.233 0.000 2.282 85 L HA 0.461 4.801 4.340 0.001 0.000 0.288 85 L C 0.765 177.469 176.870 -0.277 0.000 1.033 85 L CA 0.439 55.139 54.840 -0.234 0.000 0.807 85 L CB 1.712 43.678 42.059 -0.154 0.000 1.209 85 L HN 0.424 nan 8.230 nan 0.000 0.423 86 V N 1.546 121.253 119.914 -0.346 0.000 2.521 86 V HA 0.102 4.222 4.120 0.001 0.000 0.239 86 V C 0.772 176.751 176.094 -0.191 0.000 1.053 86 V CA 1.095 63.175 62.300 -0.367 0.000 1.073 86 V CB 0.043 31.525 31.823 -0.568 0.000 0.746 86 V HN 0.773 nan 8.190 nan 0.000 0.476 87 D N 0.151 120.462 120.400 -0.148 0.000 3.132 87 D HA 0.231 4.872 4.640 0.001 0.000 0.233 87 D C 1.145 177.403 176.300 -0.069 0.000 1.216 87 D CA 0.839 54.795 54.000 -0.074 0.000 1.227 87 D CB -0.065 40.718 40.800 -0.030 0.000 0.930 87 D HN 0.290 nan 8.370 nan 0.000 0.202 88 G N 0.667 109.439 108.800 -0.046 0.000 4.294 88 G HA2 0.365 4.326 3.960 0.001 0.000 0.301 88 G HA3 0.365 4.326 3.960 0.001 0.000 0.301 88 G C -0.239 174.637 174.900 -0.042 0.000 1.321 88 G CA -0.373 44.703 45.100 -0.040 0.000 1.190 88 G HN 0.174 nan 8.290 nan 0.000 0.600 89 R N -0.635 119.818 120.500 -0.078 0.000 2.548 89 R HA 0.683 5.024 4.340 0.001 0.000 0.280 89 R C -0.562 175.638 176.300 -0.167 0.000 1.061 89 R CA -0.990 55.058 56.100 -0.086 0.000 0.915 89 R CB 1.395 31.672 30.300 -0.040 0.000 1.210 89 R HN 0.028 nan 8.270 nan 0.000 0.442 90 A N 2.812 125.556 122.820 -0.127 0.000 2.476 90 A HA 0.252 4.572 4.320 0.001 0.000 0.275 90 A C 1.134 178.587 177.584 -0.218 0.000 1.133 90 A CA -0.304 51.634 52.037 -0.164 0.000 0.797 90 A CB 0.087 19.035 19.000 -0.087 0.000 1.081 90 A HN 0.817 nan 8.150 nan 0.000 0.510 91 V N 1.207 120.882 119.914 -0.398 0.000 3.590 91 V HA 0.590 4.710 4.120 0.001 0.000 0.265 91 V C 0.800 176.692 176.094 -0.338 0.000 1.239 91 V CA 0.955 62.924 62.300 -0.552 0.000 1.117 91 V CB -0.846 30.276 31.823 -1.168 0.000 0.818 91 V HN 1.401 nan 8.190 nan 0.000 0.451 92 G N -0.894 107.574 108.800 -0.553 0.000 2.348 92 G HA2 0.513 4.474 3.960 0.001 0.000 0.296 92 G HA3 0.513 4.474 3.960 0.001 0.000 0.296 92 G C -1.849 172.405 174.900 -1.078 0.000 1.258 92 G CA 0.095 44.488 45.100 -1.178 0.000 0.868 92 G HN 0.413 nan 8.290 nan 0.000 0.488 93 V N 0.451 119.613 119.914 -1.253 0.000 2.623 93 V HA 0.609 4.729 4.120 0.001 0.000 0.304 93 V C -0.844 175.027 176.094 -0.372 0.000 1.054 93 V CA -0.511 61.383 62.300 -0.676 0.000 0.882 93 V CB 1.697 33.194 31.823 -0.543 0.000 1.002 93 V HN 0.840 nan 8.190 nan 0.000 0.424 94 Q N 3.860 123.542 119.800 -0.196 0.000 2.431 94 Q HA 0.728 5.068 4.340 0.001 0.000 0.249 94 Q C -0.326 175.662 176.000 -0.020 0.000 1.025 94 Q CA -0.056 55.706 55.803 -0.068 0.000 0.835 94 Q CB 1.433 30.146 28.738 -0.041 0.000 1.207 94 Q HN 0.959 nan 8.270 nan 0.000 0.490 95 A N 3.577 126.417 122.820 0.033 0.000 2.316 95 A HA 0.703 5.024 4.320 0.001 0.000 0.284 95 A C -1.300 176.346 177.584 0.103 0.000 1.115 95 A CA -0.547 51.533 52.037 0.071 0.000 0.812 95 A CB 0.699 19.756 19.000 0.094 0.000 1.064 95 A HN 0.711 nan 8.150 nan 0.000 0.489 96 L N 1.811 123.129 121.223 0.157 0.000 2.410 96 L HA 0.709 5.049 4.340 0.001 0.000 0.270 96 L C -0.044 177.009 176.870 0.306 0.000 0.983 96 L CA 0.392 55.357 54.840 0.208 0.000 0.822 96 L CB 2.122 44.341 42.059 0.266 0.000 1.285 96 L HN 0.959 nan 8.230 nan 0.000 0.409 97 S N 2.141 117.873 115.700 0.052 0.000 2.607 97 S HA 0.931 5.401 4.470 0.001 0.000 0.273 97 S C -0.935 173.226 174.600 -0.733 0.000 1.148 97 S CA -0.671 57.370 58.200 -0.264 0.000 0.833 97 S CB 1.840 64.977 63.200 -0.106 0.000 1.130 97 S HN 0.744 nan 8.310 nan 0.000 0.470 98 S N 0.004 114.947 115.700 -1.261 0.000 2.535 98 S HA 0.583 5.053 4.470 0.001 0.000 0.272 98 S C -1.749 172.415 174.600 -0.727 0.000 1.149 98 S CA -0.781 56.859 58.200 -0.933 0.000 0.888 98 S CB 1.476 64.088 63.200 -0.979 0.000 1.110 98 S HN 0.989 nan 8.310 nan 0.000 0.463 99 K N 2.264 122.453 120.400 -0.351 0.000 2.206 99 K HA 0.453 4.773 4.320 0.001 0.000 0.264 99 K C -0.739 175.794 176.600 -0.112 0.000 0.967 99 K CA -0.245 55.911 56.287 -0.219 0.000 0.844 99 K CB 0.568 32.982 32.500 -0.143 0.000 1.099 99 K HN 0.634 nan 8.250 nan 0.000 0.441 100 D N 3.626 123.991 120.400 -0.059 0.000 2.837 100 D HA -0.241 4.399 4.640 0.001 0.000 0.230 100 D C 0.339 176.659 176.300 0.033 0.000 1.152 100 D CA 0.783 54.782 54.000 -0.002 0.000 0.736 100 D CB -1.283 39.503 40.800 -0.023 0.000 1.084 100 D HN 0.627 nan 8.370 nan 0.000 0.429 101 F N 0.926 120.850 119.950 -0.044 0.000 2.115 101 F HA -0.121 4.406 4.527 0.000 0.000 0.300 101 F C -0.830 175.023 175.800 0.087 0.000 1.092 101 F CA 1.653 59.674 58.000 0.036 0.000 1.245 101 F CB -0.859 38.268 39.000 0.211 0.000 0.995 101 F HN 0.115 nan 8.300 nan 0.000 0.481 102 P HA -0.140 nan 4.420 nan 0.000 0.220 102 P C 2.002 179.185 177.300 -0.195 0.000 1.148 102 P CA 1.721 64.749 63.100 -0.120 0.000 0.803 102 P CB -0.060 31.677 31.700 0.062 0.000 0.782 103 I N -1.274 119.210 120.570 -0.144 0.000 2.385 103 I HA -0.099 4.071 4.170 0.001 0.000 0.244 103 I C 2.567 178.589 176.117 -0.158 0.000 1.089 103 I CA 2.011 63.239 61.300 -0.121 0.000 1.410 103 I CB -2.146 35.816 38.000 -0.063 0.000 1.117 103 I HN 0.187 nan 8.210 nan 0.000 0.429 104 T N -2.722 111.735 114.554 -0.162 0.000 2.942 104 T HA -0.104 4.247 4.350 0.001 0.000 0.265 104 T C 1.323 175.906 174.700 -0.194 0.000 1.062 104 T CA 0.466 62.488 62.100 -0.130 0.000 1.139 104 T CB -0.250 68.575 68.868 -0.071 0.000 0.883 104 T HN 0.402 nan 8.240 nan 0.000 0.468 105 R N 1.024 121.266 120.500 -0.431 0.000 3.758 105 R HA -0.147 4.194 4.340 0.001 0.000 0.299 105 R C -0.114 176.141 176.300 -0.075 0.000 1.182 105 R CA 0.802 56.535 56.100 -0.611 0.000 0.809 105 R CB -2.329 27.727 30.300 -0.408 0.000 1.249 105 R HN 0.790 nan 8.270 nan 0.000 0.497 106 Q N 0.672 120.510 119.800 0.064 0.000 2.337 106 Q HA 0.553 4.894 4.340 0.001 0.000 0.266 106 Q C -0.311 175.767 176.000 0.130 0.000 1.023 106 Q CA -0.691 55.165 55.803 0.089 0.000 0.829 106 Q CB 2.106 30.860 28.738 0.026 0.000 1.306 106 Q HN 0.180 nan 8.270 nan 0.000 0.449 107 V N 0.551 120.478 119.914 0.021 0.000 2.960 107 V HA 0.738 4.858 4.120 0.001 0.000 0.315 107 V C -0.972 175.096 176.094 -0.044 0.000 1.087 107 V CA -0.784 61.472 62.300 -0.073 0.000 0.982 107 V CB 1.907 33.652 31.823 -0.131 0.000 1.039 107 V HN 0.952 nan 8.190 nan 0.000 0.437 108 D N 1.681 122.048 120.400 -0.055 0.000 2.493 108 D HA 0.776 5.416 4.640 0.001 0.000 0.239 108 D C -0.507 175.817 176.300 0.040 0.000 1.049 108 D CA -0.165 53.845 54.000 0.017 0.000 1.008 108 D CB 2.037 42.845 40.800 0.014 0.000 1.398 108 D HN 1.094 nan 8.370 nan 0.000 0.513 109 S N -1.510 114.238 115.700 0.081 0.000 2.627 109 S HA 0.877 5.348 4.470 0.001 0.000 0.283 109 S C -0.289 174.372 174.600 0.100 0.000 1.127 109 S CA -0.675 57.582 58.200 0.094 0.000 0.863 109 S CB 1.775 65.044 63.200 0.116 0.000 1.121 109 S HN 0.975 nan 8.310 nan 0.000 0.479 110 G N 0.119 108.992 108.800 0.121 0.000 2.696 110 G HA2 0.701 4.661 3.960 0.001 0.000 0.295 110 G HA3 0.701 4.661 3.960 0.001 0.000 0.295 110 G C -1.144 173.868 174.900 0.187 0.000 1.398 110 G CA -0.456 44.746 45.100 0.170 0.000 0.920 110 G HN 1.610 nan 8.290 nan 0.000 0.492 111 S N 0.192 116.055 115.700 0.272 0.000 2.537 111 S HA 0.873 5.343 4.470 0.001 0.000 0.270 111 S C -1.159 173.742 174.600 0.502 0.000 1.142 111 S CA -0.935 57.415 58.200 0.250 0.000 0.870 111 S CB 1.867 65.163 63.200 0.159 0.000 1.112 111 S HN 1.687 nan 8.310 nan 0.000 0.466 112 W N 0.770 122.256 121.300 0.309 0.000 3.146 112 W HA 0.746 5.406 4.660 0.001 0.000 0.319 112 W C -2.965 173.727 176.519 0.288 0.000 1.258 112 W CA -1.211 56.370 57.345 0.392 0.000 1.189 112 W CB 0.659 30.484 29.460 0.607 0.000 1.412 112 W HN 0.739 nan 8.180 nan 0.000 0.567 113 L N 1.763 123.384 121.223 0.663 0.000 2.422 113 L HA 0.608 4.949 4.340 0.001 0.000 0.264 113 L C 0.840 178.146 176.870 0.727 0.000 0.984 113 L CA -0.867 54.260 54.840 0.478 0.000 0.819 113 L CB 2.275 44.545 42.059 0.351 0.000 1.330 113 L HN 0.732 nan 8.230 nan 0.000 0.410 114 G N 0.986 110.229 108.800 0.738 0.000 2.414 114 G HA2 0.158 4.118 3.960 0.001 0.000 0.236 114 G HA3 0.158 4.118 3.960 0.001 0.000 0.236 114 G C 0.738 175.902 174.900 0.441 0.000 1.293 114 G CA -0.253 45.236 45.100 0.648 0.000 0.869 114 G HN 0.651 nan 8.290 nan 0.000 0.556 115 L N 2.015 123.395 121.223 0.262 0.000 1.997 115 L HA -0.211 4.130 4.340 0.001 0.000 0.216 115 L C 3.159 180.087 176.870 0.097 0.000 1.074 115 L CA 2.597 57.532 54.840 0.159 0.000 0.763 115 L CB -0.268 41.839 42.059 0.080 0.000 0.890 115 L HN 0.807 nan 8.230 nan 0.000 0.434 116 R N -2.243 118.231 120.500 -0.045 0.000 2.293 116 R HA -0.191 4.150 4.340 0.001 0.000 0.219 116 R C 1.151 177.325 176.300 -0.210 0.000 1.091 116 R CA 1.651 57.633 56.100 -0.197 0.000 1.004 116 R CB -0.738 29.332 30.300 -0.382 0.000 0.865 116 R HN 0.428 nan 8.270 nan 0.000 0.469 117 Y N 0.874 121.329 120.300 0.259 0.000 2.467 117 Y HA 0.269 4.819 4.550 0.001 0.000 0.250 117 Y C 0.464 176.654 175.900 0.483 0.000 1.155 117 Y CA -0.557 57.759 58.100 0.360 0.000 1.249 117 Y CB 0.274 38.904 38.460 0.283 0.000 1.146 117 Y HN 0.048 nan 8.280 nan 0.000 0.524 118 Q N -0.176 119.882 119.800 0.430 0.000 2.306 118 Q HA 0.424 4.764 4.340 0.001 0.000 0.241 118 Q C 1.031 177.093 176.000 0.103 0.000 0.948 118 Q CA 0.500 56.471 55.803 0.280 0.000 0.886 118 Q CB 0.929 29.784 28.738 0.196 0.000 1.227 118 Q HN 0.511 nan 8.270 nan 0.000 0.457 119 G N 1.095 109.885 108.800 -0.018 0.000 2.141 119 G HA2 -0.270 3.690 3.960 0.001 0.000 0.242 119 G HA3 -0.270 3.690 3.960 0.001 0.000 0.242 119 G C 0.022 174.653 174.900 -0.449 0.000 0.982 119 G CA 0.319 45.287 45.100 -0.219 0.000 0.662 119 G HN 0.821 nan 8.290 nan 0.000 0.527 120 H N -0.800 118.154 119.070 -0.195 0.000 2.592 120 H HA 0.444 5.001 4.556 0.001 0.000 0.279 120 H C 1.905 176.964 175.328 -0.449 0.000 1.089 120 H CA 0.646 56.455 56.048 -0.398 0.000 1.150 120 H CB 0.810 30.160 29.762 -0.687 0.000 1.575 120 H HN 1.189 nan 8.280 nan 0.000 0.547 121 G N 0.347 109.041 108.800 -0.176 0.000 2.143 121 G HA2 -0.396 3.564 3.960 0.001 0.000 0.248 121 G HA3 -0.396 3.564 3.960 0.001 0.000 0.248 121 G C 0.441 175.343 174.900 0.003 0.000 0.991 121 G CA 0.596 45.649 45.100 -0.078 0.000 0.689 121 G HN 0.399 nan 8.290 nan 0.000 0.522 122 Y N 0.354 120.722 120.300 0.113 0.000 2.314 122 Y HA 0.153 4.703 4.550 0.001 0.000 0.293 122 Y C 2.864 178.802 175.900 0.063 0.000 1.129 122 Y CA 1.209 59.359 58.100 0.083 0.000 1.201 122 Y CB -0.882 37.631 38.460 0.088 0.000 0.999 122 Y HN 0.245 nan 8.280 nan 0.000 0.541 123 G N -0.521 108.405 108.800 0.209 0.000 2.446 123 G HA2 -0.261 3.699 3.960 0.001 0.000 0.217 123 G HA3 -0.261 3.699 3.960 0.001 0.000 0.217 123 G C 1.744 176.709 174.900 0.108 0.000 1.168 123 G CA 1.815 46.998 45.100 0.139 0.000 0.771 123 G HN 0.355 nan 8.290 nan 0.000 0.551 124 T N 0.226 114.836 114.554 0.094 0.000 2.777 124 T HA -0.052 4.299 4.350 0.001 0.000 0.266 124 T C 2.105 176.874 174.700 0.115 0.000 1.040 124 T CA 1.429 63.583 62.100 0.090 0.000 1.141 124 T CB -0.156 68.754 68.868 0.069 0.000 0.868 124 T HN 0.468 nan 8.240 nan 0.000 0.444 125 E N 1.034 121.306 120.200 0.121 0.000 2.077 125 E HA -0.147 4.203 4.350 0.001 0.000 0.193 125 E C 2.297 178.966 176.600 0.115 0.000 0.989 125 E CA 1.147 57.621 56.400 0.123 0.000 0.800 125 E CB -0.160 29.628 29.700 0.147 0.000 0.746 125 E HN 0.642 nan 8.360 nan 0.000 0.452 126 M N -0.731 118.935 119.600 0.110 0.000 2.349 126 M HA 0.009 4.489 4.480 0.001 0.000 0.266 126 M C 2.134 178.488 176.300 0.089 0.000 1.076 126 M CA 1.206 56.549 55.300 0.071 0.000 1.126 126 M CB -0.059 32.562 32.600 0.034 0.000 1.392 126 M HN -0.156 nan 8.290 nan 0.000 0.440 127 R N 1.279 121.849 120.500 0.117 0.000 2.092 127 R HA 0.096 4.436 4.340 0.001 0.000 0.231 127 R C 2.334 178.756 176.300 0.203 0.000 1.119 127 R CA 1.822 58.014 56.100 0.154 0.000 0.970 127 R CB -0.714 29.684 30.300 0.163 0.000 0.864 127 R HN 0.559 nan 8.270 nan 0.000 0.440 128 A N 0.221 123.166 122.820 0.207 0.000 1.933 128 A HA -0.078 4.242 4.320 0.001 0.000 0.218 128 A C 2.323 180.071 177.584 0.274 0.000 1.175 128 A CA 1.705 53.901 52.037 0.266 0.000 0.628 128 A CB -0.954 18.174 19.000 0.213 0.000 0.814 128 A HN 0.473 nan 8.150 nan 0.000 0.444 129 A N -0.053 122.878 122.820 0.184 0.000 1.877 129 A HA -0.023 4.297 4.320 0.001 0.000 0.216 129 A C 2.300 179.995 177.584 0.186 0.000 1.186 129 A CA 2.278 54.410 52.037 0.159 0.000 0.620 129 A CB -1.186 17.854 19.000 0.067 0.000 0.822 129 A HN 1.099 nan 8.150 nan 0.000 0.443 130 V N -2.258 117.740 119.914 0.140 0.000 2.591 130 V HA -0.081 4.040 4.120 0.001 0.000 0.249 130 V C 2.266 178.419 176.094 0.098 0.000 1.053 130 V CA 1.525 63.901 62.300 0.126 0.000 1.068 130 V CB -0.960 30.916 31.823 0.089 0.000 0.689 130 V HN 0.419 nan 8.190 nan 0.000 0.462 131 L N -0.988 120.303 121.223 0.113 0.000 2.056 131 L HA -0.101 4.240 4.340 0.001 0.000 0.207 131 L C 2.645 179.450 176.870 -0.108 0.000 1.078 131 L CA 2.364 57.200 54.840 -0.007 0.000 0.749 131 L CB -0.711 41.467 42.059 0.198 0.000 0.901 131 L HN 0.444 nan 8.230 nan 0.000 0.433 132 Y N 0.107 120.467 120.300 0.100 0.000 2.145 132 Y HA -0.357 4.194 4.550 0.001 0.000 0.286 132 Y C 2.482 178.358 175.900 -0.041 0.000 1.145 132 Y CA 1.654 59.858 58.100 0.173 0.000 1.148 132 Y CB -0.444 38.216 38.460 0.333 0.000 0.981 132 Y HN 0.096 nan 8.280 nan 0.000 0.507 133 F N 0.915 120.810 119.950 -0.091 0.000 2.091 133 F HA -0.292 4.235 4.527 0.000 0.000 0.299 133 F C 2.295 177.780 175.800 -0.525 0.000 1.103 133 F CA 1.974 59.779 58.000 -0.326 0.000 1.228 133 F CB -1.033 37.808 39.000 -0.265 0.000 0.984 133 F HN 0.130 nan 8.300 nan 0.000 0.477 134 A N -0.267 122.150 122.820 -0.671 0.000 1.877 134 A HA -0.135 4.186 4.320 0.001 0.000 0.216 134 A C 2.089 179.170 177.584 -0.838 0.000 1.186 134 A CA 1.787 53.313 52.037 -0.851 0.000 0.620 134 A CB -1.426 17.132 19.000 -0.737 0.000 0.822 134 A HN 0.409 nan 8.150 nan 0.000 0.443 135 F N -0.352 119.141 119.950 -0.760 0.000 2.234 135 F HA 0.128 4.655 4.527 0.000 0.000 0.296 135 F C 2.684 178.103 175.800 -0.635 0.000 1.089 135 F CA 0.929 58.453 58.000 -0.794 0.000 1.343 135 F CB -0.388 37.699 39.000 -1.522 0.000 1.040 135 F HN 0.251 nan 8.300 nan 0.000 0.498 136 A N -1.021 121.444 122.820 -0.591 0.000 1.997 136 A HA 0.059 4.379 4.320 0.001 0.000 0.212 136 A C 2.021 179.352 177.584 -0.422 0.000 1.178 136 A CA 0.833 52.578 52.037 -0.487 0.000 0.698 136 A CB -0.079 18.386 19.000 -0.891 0.000 0.842 136 A HN 0.180 nan 8.150 nan 0.000 0.458 137 E N -0.226 119.605 120.200 -0.615 0.000 2.228 137 E HA 0.172 4.522 4.350 0.001 0.000 0.197 137 E C 1.891 178.145 176.600 -0.577 0.000 0.909 137 E CA 0.356 56.379 56.400 -0.628 0.000 0.911 137 E CB -0.232 28.838 29.700 -1.051 0.000 0.887 137 E HN 0.531 nan 8.360 nan 0.000 0.481 138 L N 0.701 121.430 121.223 -0.823 0.000 2.341 138 L HA 0.051 4.391 4.340 0.001 0.000 0.214 138 L C 0.158 176.997 176.870 -0.052 0.000 1.115 138 L CA 0.545 55.079 54.840 -0.511 0.000 0.820 138 L CB -0.210 41.340 42.059 -0.848 0.000 0.944 138 L HN 0.123 nan 8.230 nan 0.000 0.452 139 E N -0.794 119.319 120.200 -0.144 0.000 2.596 139 E HA -0.163 4.187 4.350 0.001 0.000 0.272 139 E C 0.278 176.898 176.600 0.034 0.000 1.039 139 E CA 0.204 56.583 56.400 -0.036 0.000 0.804 139 E CB -1.417 28.280 29.700 -0.005 0.000 1.373 139 E HN 0.493 nan 8.360 nan 0.000 0.404 140 A N 0.279 123.115 122.820 0.027 0.000 2.386 140 A HA 0.216 4.536 4.320 0.001 0.000 0.246 140 A C 1.063 178.696 177.584 0.081 0.000 1.089 140 A CA 0.465 52.529 52.037 0.045 0.000 0.790 140 A CB 0.471 19.363 19.000 -0.180 0.000 1.042 140 A HN 0.328 nan 8.150 nan 0.000 0.497 141 Q N -0.959 118.895 119.800 0.090 0.000 2.391 141 Q HA 0.295 4.636 4.340 0.001 0.000 0.243 141 Q C -0.781 175.386 176.000 0.279 0.000 0.874 141 Q CA 0.382 56.290 55.803 0.176 0.000 0.950 141 Q CB 0.994 29.766 28.738 0.056 0.000 1.103 141 Q HN 0.524 nan 8.270 nan 0.000 0.544 142 V N 0.168 120.189 119.914 0.179 0.000 2.888 142 V HA 0.779 4.899 4.120 0.001 0.000 0.309 142 V C -1.364 174.763 176.094 0.055 0.000 1.114 142 V CA -1.014 61.388 62.300 0.169 0.000 0.940 142 V CB 1.880 33.760 31.823 0.094 0.000 1.021 142 V HN 0.085 nan 8.190 nan 0.000 0.426 143 A N 2.214 125.092 122.820 0.095 0.000 2.356 143 A HA 0.956 5.276 4.320 0.001 0.000 0.310 143 A C -0.169 177.520 177.584 0.174 0.000 1.075 143 A CA -0.252 51.802 52.037 0.029 0.000 0.746 143 A CB 1.812 20.769 19.000 -0.072 0.000 1.221 143 A HN 1.065 nan 8.150 nan 0.000 0.443 144 T N -1.248 113.431 114.554 0.208 0.000 2.926 144 T HA 0.883 5.233 4.350 0.001 0.000 0.289 144 T C -0.130 174.742 174.700 0.287 0.000 1.054 144 T CA -0.502 61.763 62.100 0.276 0.000 1.015 144 T CB 1.731 70.686 68.868 0.144 0.000 1.167 144 T HN 1.615 nan 8.240 nan 0.000 0.526 145 S N -0.330 115.512 115.700 0.235 0.000 2.565 145 S HA 0.638 5.108 4.470 0.001 0.000 0.274 145 S C -1.812 172.876 174.600 0.146 0.000 1.144 145 S CA -1.053 57.223 58.200 0.127 0.000 0.849 145 S CB 1.211 64.378 63.200 -0.054 0.000 1.103 145 S HN 1.227 nan 8.310 nan 0.000 0.455 146 R N 0.963 121.509 120.500 0.077 0.000 2.725 146 R HA 0.892 5.232 4.340 0.001 0.000 0.277 146 R C -1.415 174.878 176.300 -0.012 0.000 0.987 146 R CA -0.779 55.341 56.100 0.033 0.000 0.901 146 R CB 1.732 31.984 30.300 -0.080 0.000 1.207 146 R HN 0.436 nan 8.270 nan 0.000 0.463 147 S N 1.408 117.105 115.700 -0.005 0.000 2.549 147 S HA 0.519 4.989 4.470 0.001 0.000 0.280 147 S C -0.999 173.524 174.600 -0.128 0.000 1.109 147 S CA -0.720 57.451 58.200 -0.048 0.000 0.905 147 S CB 0.874 64.150 63.200 0.126 0.000 1.081 147 S HN 0.386 nan 8.310 nan 0.000 0.477 148 F N 1.654 121.616 119.950 0.019 0.000 2.506 148 F HA 0.112 4.639 4.527 0.001 0.000 0.351 148 F C 1.973 177.775 175.800 0.003 0.000 1.136 148 F CA -0.550 57.446 58.000 -0.006 0.000 1.298 148 F CB 0.442 39.416 39.000 -0.044 0.000 1.145 148 F HN 0.448 nan 8.300 nan 0.000 0.593 149 V N -0.737 119.303 119.914 0.210 0.000 2.720 149 V HA -0.186 3.934 4.120 0.001 0.000 0.256 149 V C 1.063 177.210 176.094 0.088 0.000 1.082 149 V CA 1.817 64.187 62.300 0.116 0.000 1.101 149 V CB -0.898 30.971 31.823 0.076 0.000 0.693 149 V HN 0.815 nan 8.190 nan 0.000 0.479 150 D N 0.227 120.678 120.400 0.085 0.000 2.460 150 D HA 0.049 4.689 4.640 0.001 0.000 0.229 150 D C 0.526 176.838 176.300 0.021 0.000 1.170 150 D CA -0.135 53.882 54.000 0.028 0.000 0.827 150 D CB -1.146 39.642 40.800 -0.019 0.000 0.973 150 D HN 0.669 nan 8.370 nan 0.000 0.496 151 N N 1.127 119.861 118.700 0.057 0.000 2.844 151 N HA 0.116 4.856 4.740 0.001 0.000 0.268 151 N C -1.851 173.676 175.510 0.028 0.000 1.574 151 N CA -1.487 51.581 53.050 0.030 0.000 0.838 151 N CB 1.323 39.844 38.487 0.057 0.000 1.177 151 N HN -0.121 nan 8.380 nan 0.000 0.495 152 P HA -0.051 nan 4.420 nan 0.000 0.223 152 P C 1.099 178.396 177.300 -0.005 0.000 1.151 152 P CA 0.678 63.786 63.100 0.014 0.000 0.787 152 P CB 0.380 32.086 31.700 0.010 0.000 0.788 153 A N 1.135 123.952 122.820 -0.005 0.000 1.897 153 A HA -0.115 4.205 4.320 0.001 0.000 0.215 153 A C 2.511 180.081 177.584 -0.024 0.000 1.181 153 A CA 2.039 54.071 52.037 -0.008 0.000 0.620 153 A CB -1.377 17.631 19.000 0.012 0.000 0.821 153 A HN 0.374 nan 8.150 nan 0.000 0.443 154 S N -0.504 115.180 115.700 -0.026 0.000 2.406 154 S HA -0.115 4.356 4.470 0.001 0.000 0.228 154 S C 1.840 176.338 174.600 -0.170 0.000 1.020 154 S CA 1.266 59.427 58.200 -0.064 0.000 0.965 154 S CB -0.814 62.369 63.200 -0.029 0.000 0.798 154 S HN 0.309 nan 8.310 nan 0.000 0.488 155 I N 2.370 122.865 120.570 -0.125 0.000 2.179 155 I HA -0.055 4.115 4.170 0.001 0.000 0.242 155 I C 3.268 179.224 176.117 -0.268 0.000 1.088 155 I CA 0.900 62.077 61.300 -0.205 0.000 1.357 155 I CB -2.041 35.975 38.000 0.028 0.000 1.051 155 I HN 0.707 nan 8.210 nan 0.000 0.409 156 A N -0.100 122.643 122.820 -0.129 0.000 1.933 156 A HA -0.150 4.170 4.320 0.001 0.000 0.218 156 A C 2.466 179.986 177.584 -0.108 0.000 1.175 156 A CA 1.829 53.810 52.037 -0.093 0.000 0.628 156 A CB -0.865 18.110 19.000 -0.041 0.000 0.814 156 A HN 0.397 nan 8.150 nan 0.000 0.444 157 V N -0.128 119.716 119.914 -0.118 0.000 2.343 157 V HA -0.235 3.886 4.120 0.001 0.000 0.247 157 V C 2.792 178.797 176.094 -0.150 0.000 1.051 157 V CA 2.358 64.606 62.300 -0.088 0.000 1.036 157 V CB -0.828 30.959 31.823 -0.059 0.000 0.654 157 V HN 0.564 nan 8.190 nan 0.000 0.451 158 S N -0.587 114.875 115.700 -0.397 0.000 2.355 158 S HA -0.179 4.291 4.470 0.001 0.000 0.222 158 S C 2.116 176.554 174.600 -0.269 0.000 1.031 158 S CA 1.485 59.285 58.200 -0.667 0.000 0.993 158 S CB -0.306 62.029 63.200 -1.442 0.000 0.859 158 S HN 0.507 nan 8.310 nan 0.000 0.453 159 R N 0.758 121.080 120.500 -0.296 0.000 2.083 159 R HA -0.045 4.295 4.340 0.001 0.000 0.237 159 R C 2.528 178.828 176.300 -0.000 0.000 1.137 159 R CA 1.432 57.477 56.100 -0.091 0.000 0.951 159 R CB -0.245 30.019 30.300 -0.060 0.000 0.851 159 R HN 0.103 nan 8.270 nan 0.000 0.434 160 R N 0.978 121.483 120.500 0.009 0.000 2.159 160 R HA -0.057 4.283 4.340 0.001 0.000 0.237 160 R C 1.181 177.548 176.300 0.111 0.000 1.131 160 R CA 1.440 57.578 56.100 0.062 0.000 0.982 160 R CB -0.292 30.036 30.300 0.046 0.000 0.868 160 R HN 0.215 nan 8.270 nan 0.000 0.453 161 N N -0.879 117.907 118.700 0.143 0.000 2.336 161 N HA 0.077 4.817 4.740 0.001 0.000 0.189 161 N C 0.308 175.886 175.510 0.113 0.000 1.113 161 N CA 0.937 54.116 53.050 0.214 0.000 0.858 161 N CB 1.013 39.716 38.487 0.360 0.000 0.970 161 N HN 0.462 nan 8.380 nan 0.000 0.471 162 G N 0.343 109.107 108.800 -0.061 0.000 2.176 162 G HA2 -0.258 3.702 3.960 0.001 0.000 0.232 162 G HA3 -0.258 3.702 3.960 0.001 0.000 0.232 162 G C -0.185 174.581 174.900 -0.223 0.000 0.986 162 G CA -0.390 44.382 45.100 -0.547 0.000 0.643 162 G HN 0.356 nan 8.290 nan 0.000 0.522 163 Y N 1.137 121.372 120.300 -0.108 0.000 2.480 163 Y HA 0.473 5.023 4.550 0.001 0.000 0.338 163 Y C 1.555 177.510 175.900 0.092 0.000 1.220 163 Y CA -0.085 58.033 58.100 0.029 0.000 1.430 163 Y CB 0.493 38.994 38.460 0.068 0.000 1.311 163 Y HN 0.108 nan 8.280 nan 0.000 0.575 164 R N 1.087 121.774 120.500 0.312 0.000 2.668 164 R HA 0.157 4.498 4.340 0.001 0.000 0.279 164 R C -1.036 175.421 176.300 0.261 0.000 0.976 164 R CA -1.231 55.015 56.100 0.243 0.000 0.978 164 R CB 1.011 31.389 30.300 0.130 0.000 1.133 164 R HN 0.654 nan 8.270 nan 0.000 0.484 165 D N 0.759 121.249 120.400 0.151 0.000 2.648 165 D HA -0.148 4.492 4.640 0.001 0.000 0.229 165 D C 0.055 176.331 176.300 -0.039 0.000 1.119 165 D CA 1.013 54.990 54.000 -0.039 0.000 0.850 165 D CB 0.444 41.218 40.800 -0.043 0.000 1.169 165 D HN 0.452 nan 8.370 nan 0.000 0.489 166 N N 1.636 120.259 118.700 -0.128 0.000 2.377 166 N HA 0.351 5.091 4.740 0.001 0.000 0.259 166 N C -0.478 174.973 175.510 -0.098 0.000 1.332 166 N CA 0.442 53.452 53.050 -0.066 0.000 0.877 166 N CB 0.562 39.046 38.487 -0.005 0.000 1.299 166 N HN 0.638 nan 8.380 nan 0.000 0.501 167 G N -0.018 108.702 108.800 -0.134 0.000 2.434 167 G HA2 -0.020 3.941 3.960 0.001 0.000 0.671 167 G HA3 -0.020 3.941 3.960 0.001 0.000 0.671 167 G C -1.683 173.139 174.900 -0.131 0.000 1.280 167 G CA -0.803 44.235 45.100 -0.104 0.000 0.975 167 G HN 0.133 nan 8.290 nan 0.000 0.510 168 L N 0.246 121.417 121.223 -0.086 0.000 2.354 168 L HA 0.781 5.121 4.340 0.001 0.000 0.269 168 L C -0.421 176.419 176.870 -0.051 0.000 1.005 168 L CA -0.949 53.846 54.840 -0.075 0.000 0.819 168 L CB 2.115 44.145 42.059 -0.049 0.000 1.311 168 L HN 0.726 nan 8.230 nan 0.000 0.423 169 D N 0.880 121.255 120.400 -0.041 0.000 2.566 169 D HA 0.634 5.274 4.640 0.001 0.000 0.254 169 D C -1.362 174.946 176.300 0.014 0.000 1.090 169 D CA -0.516 53.474 54.000 -0.017 0.000 1.034 169 D CB 2.321 43.104 40.800 -0.027 0.000 1.434 169 D HN 0.546 nan 8.370 nan 0.000 0.509 170 R N -0.559 119.960 120.500 0.032 0.000 2.626 170 R HA 0.722 5.062 4.340 0.001 0.000 0.274 170 R C -1.269 175.077 176.300 0.077 0.000 1.031 170 R CA -0.907 55.231 56.100 0.064 0.000 0.898 170 R CB 1.305 31.632 30.300 0.045 0.000 1.222 170 R HN 0.205 nan 8.270 nan 0.000 0.455 171 V N -1.573 118.416 119.914 0.125 0.000 3.160 171 V HA 0.918 5.038 4.120 0.001 0.000 0.310 171 V C -0.289 175.863 176.094 0.097 0.000 1.181 171 V CA -1.002 61.372 62.300 0.123 0.000 1.047 171 V CB 1.791 33.718 31.823 0.174 0.000 1.068 171 V HN 1.015 nan 8.190 nan 0.000 0.441 172 A N 1.666 124.530 122.820 0.074 0.000 2.347 172 A HA 0.710 5.031 4.320 0.001 0.000 0.287 172 A C 0.206 177.814 177.584 0.040 0.000 1.199 172 A CA -0.308 51.753 52.037 0.041 0.000 0.851 172 A CB -0.065 18.955 19.000 0.034 0.000 1.118 172 A HN 0.917 nan 8.150 nan 0.000 0.525 173 R N 2.788 123.275 120.500 -0.023 0.000 2.371 173 R HA 0.338 4.678 4.340 0.001 0.000 0.312 173 R C -0.651 175.597 176.300 -0.086 0.000 0.980 173 R CA -0.241 55.806 56.100 -0.087 0.000 0.867 173 R CB 0.167 30.284 30.300 -0.304 0.000 1.163 173 R HN 0.910 nan 8.270 nan 0.000 0.492 174 E N 2.782 122.954 120.200 -0.046 0.000 2.297 174 E HA -0.249 4.101 4.350 0.001 0.000 0.228 174 E C 0.445 177.026 176.600 -0.032 0.000 1.213 174 E CA 0.703 57.081 56.400 -0.037 0.000 0.712 174 E CB -1.146 28.521 29.700 -0.056 0.000 1.202 174 E HN 1.182 nan 8.360 nan 0.000 0.376 175 G N -1.483 107.305 108.800 -0.019 0.000 2.155 175 G HA2 -0.240 3.720 3.960 0.001 0.000 0.257 175 G HA3 -0.240 3.720 3.960 0.001 0.000 0.257 175 G C 0.173 175.061 174.900 -0.021 0.000 0.983 175 G CA 0.430 45.522 45.100 -0.014 0.000 0.676 175 G HN 1.040 nan 8.290 nan 0.000 0.528 176 A N -0.159 122.640 122.820 -0.035 0.000 2.413 176 A HA 0.843 5.164 4.320 0.001 0.000 0.307 176 A C 0.252 177.813 177.584 -0.038 0.000 1.087 176 A CA -0.316 51.697 52.037 -0.039 0.000 0.750 176 A CB 1.327 20.295 19.000 -0.054 0.000 1.296 176 A HN 0.861 nan 8.150 nan 0.000 0.423 177 M N 1.931 121.516 119.600 -0.024 0.000 2.219 177 M HA 0.495 4.975 4.480 0.001 0.000 0.353 177 M C -0.156 176.129 176.300 -0.025 0.000 1.304 177 M CA 0.225 55.520 55.300 -0.009 0.000 1.115 177 M CB 0.323 32.924 32.600 0.001 0.000 1.664 177 M HN 0.929 nan 8.290 nan 0.000 0.459 178 A N 5.748 128.568 122.820 -0.000 0.000 2.371 178 A HA 0.656 4.977 4.320 0.001 0.000 0.311 178 A C -0.740 176.933 177.584 0.147 0.000 1.068 178 A CA -0.779 51.263 52.037 0.008 0.000 0.744 178 A CB 1.270 20.154 19.000 -0.193 0.000 1.239 178 A HN 0.777 nan 8.150 nan 0.000 0.435 179 E N 0.605 120.889 120.200 0.140 0.000 2.266 179 E HA 0.583 4.934 4.350 0.001 0.000 0.277 179 E C -0.242 176.474 176.600 0.195 0.000 1.018 179 E CA -0.211 56.265 56.400 0.128 0.000 0.840 179 E CB 2.076 31.816 29.700 0.066 0.000 1.082 179 E HN 0.762 nan 8.360 nan 0.000 0.395 180 A N 3.202 126.077 122.820 0.092 0.000 2.413 180 A HA 0.685 5.005 4.320 0.001 0.000 0.307 180 A C -0.839 176.703 177.584 -0.070 0.000 1.087 180 A CA -0.717 51.319 52.037 -0.002 0.000 0.750 180 A CB 0.997 19.916 19.000 -0.136 0.000 1.296 180 A HN 0.513 nan 8.150 nan 0.000 0.423 181 L N 1.681 122.833 121.223 -0.118 0.000 2.307 181 L HA 0.464 4.804 4.340 0.001 0.000 0.284 181 L C -1.165 175.441 176.870 -0.439 0.000 1.023 181 L CA -0.740 53.926 54.840 -0.289 0.000 0.810 181 L CB 1.391 43.272 42.059 -0.298 0.000 1.231 181 L HN 0.530 nan 8.230 nan 0.000 0.423 182 L N 3.327 124.257 121.223 -0.488 0.000 2.322 182 L HA 0.543 4.884 4.340 0.001 0.000 0.279 182 L C -0.642 175.875 176.870 -0.587 0.000 1.036 182 L CA 0.257 54.877 54.840 -0.366 0.000 0.807 182 L CB 1.212 43.170 42.059 -0.168 0.000 1.226 182 L HN 0.219 nan 8.230 nan 0.000 0.433 183 F N 1.680 121.645 119.950 0.024 0.000 2.565 183 F HA 0.701 5.228 4.527 0.000 0.000 0.313 183 F C -0.027 175.917 175.800 0.241 0.000 1.091 183 F CA -0.768 57.291 58.000 0.099 0.000 0.915 183 F CB 1.919 40.898 39.000 -0.035 0.000 1.208 183 F HN 0.278 nan 8.300 nan 0.000 0.453 184 R N 2.700 123.481 120.500 0.468 0.000 2.538 184 R HA 0.714 5.054 4.340 0.001 0.000 0.292 184 R C -2.376 174.054 176.300 0.217 0.000 1.008 184 R CA -0.836 55.448 56.100 0.307 0.000 0.896 184 R CB 1.734 32.131 30.300 0.161 0.000 1.187 184 R HN 0.671 nan 8.270 nan 0.000 0.440 185 L N 4.335 125.587 121.223 0.049 0.000 2.343 185 L HA 0.436 4.776 4.340 0.001 0.000 0.278 185 L C -0.403 176.500 176.870 0.055 0.000 0.996 185 L CA -0.078 54.684 54.840 -0.131 0.000 0.831 185 L CB 1.827 43.502 42.059 -0.638 0.000 1.232 185 L HN 0.812 nan 8.230 nan 0.000 0.413 186 T N 0.673 115.243 114.554 0.027 0.000 2.882 186 T HA 0.272 4.622 4.350 0.001 0.000 0.287 186 T C 1.209 175.844 174.700 -0.108 0.000 1.014 186 T CA -0.418 61.707 62.100 0.042 0.000 1.049 186 T CB 0.988 69.871 68.868 0.025 0.000 1.001 186 T HN 0.711 nan 8.240 nan 0.000 0.525 187 R N 0.332 120.760 120.500 -0.121 0.000 2.105 187 R HA -0.176 4.164 4.340 0.001 0.000 0.239 187 R C 1.766 177.978 176.300 -0.147 0.000 1.135 187 R CA 2.266 58.132 56.100 -0.390 0.000 0.967 187 R CB -0.571 29.699 30.300 -0.050 0.000 0.861 187 R HN 0.912 nan 8.270 nan 0.000 0.442 188 D N -0.001 120.364 120.400 -0.059 0.000 2.149 188 D HA -0.133 4.508 4.640 0.001 0.000 0.201 188 D C 1.363 177.645 176.300 -0.030 0.000 0.972 188 D CA 1.166 55.147 54.000 -0.032 0.000 0.835 188 D CB -0.087 40.707 40.800 -0.010 0.000 0.966 188 D HN 0.129 nan 8.370 nan 0.000 0.476 189 D N -0.561 119.830 120.400 -0.014 0.000 2.144 189 D HA -0.131 4.509 4.640 0.001 0.000 0.199 189 D C 1.616 177.937 176.300 0.035 0.000 0.984 189 D CA 0.593 54.611 54.000 0.031 0.000 0.834 189 D CB -0.455 40.339 40.800 -0.011 0.000 0.955 189 D HN 0.430 nan 8.370 nan 0.000 0.465 190 W N 2.034 123.161 121.300 -0.288 0.000 2.333 190 W HA -0.215 4.445 4.660 0.001 0.000 0.316 190 W C 2.154 178.576 176.519 -0.161 0.000 1.215 190 W CA 1.469 58.623 57.345 -0.318 0.000 1.278 190 W CB -0.331 28.680 29.460 -0.748 0.000 1.154 190 W HN -0.147 nan 8.180 nan 0.000 0.486 191 Q N 0.671 120.131 119.800 -0.566 0.000 2.062 191 Q HA -0.270 4.070 4.340 0.001 0.000 0.209 191 Q C 2.199 177.978 176.000 -0.369 0.000 0.996 191 Q CA 2.457 57.871 55.803 -0.647 0.000 0.859 191 Q CB -0.955 27.569 28.738 -0.357 0.000 0.920 191 Q HN 0.482 nan 8.270 nan 0.000 0.415 192 R N -0.441 119.951 120.500 -0.179 0.000 2.103 192 R HA -0.172 4.168 4.340 0.001 0.000 0.242 192 R C 1.590 177.757 176.300 -0.222 0.000 1.142 192 R CA 1.631 57.643 56.100 -0.146 0.000 0.960 192 R CB -0.230 30.047 30.300 -0.038 0.000 0.858 192 R HN 0.431 nan 8.270 nan 0.000 0.439 193 H N -0.913 118.059 119.070 -0.163 0.000 2.586 193 H HA 0.119 4.675 4.556 0.000 0.000 0.273 193 H C -0.200 175.056 175.328 -0.120 0.000 0.997 193 H CA -0.226 55.760 56.048 -0.102 0.000 1.177 193 H CB 0.272 30.013 29.762 -0.035 0.000 1.471 193 H HN 0.114 nan 8.280 nan 0.000 0.538 194 R N 0.778 121.187 120.500 -0.151 0.000 2.340 194 R HA 0.185 4.525 4.340 0.001 0.000 0.300 194 R C -0.011 176.228 176.300 -0.102 0.000 1.069 194 R CA 0.564 56.568 56.100 -0.160 0.000 0.984 194 R CB 0.719 30.769 30.300 -0.418 0.000 1.003 194 R HN 0.150 nan 8.270 nan 0.000 0.459 195 T N -1.367 113.170 114.554 -0.029 0.000 2.966 195 T HA 0.118 4.468 4.350 0.001 0.000 0.254 195 T C 0.471 175.165 174.700 -0.010 0.000 0.961 195 T CA -0.245 61.840 62.100 -0.025 0.000 0.915 195 T CB 0.398 69.262 68.868 -0.007 0.000 1.186 195 T HN 0.263 nan 8.240 nan 0.000 0.505 196 V N 3.051 122.976 119.914 0.018 0.000 2.461 196 V HA 0.393 4.514 4.120 0.001 0.000 0.275 196 V C 0.265 176.348 176.094 -0.017 0.000 1.047 196 V CA -0.810 61.502 62.300 0.020 0.000 0.955 196 V CB 0.916 32.774 31.823 0.058 0.000 0.988 196 V HN 0.505 nan 8.190 nan 0.000 0.471 197 E N 5.006 125.180 120.200 -0.043 0.000 2.351 197 E HA 0.321 4.672 4.350 0.001 0.000 0.266 197 E C -0.962 175.553 176.600 -0.142 0.000 1.031 197 E CA 0.028 56.372 56.400 -0.094 0.000 0.911 197 E CB 0.759 30.419 29.700 -0.066 0.000 0.986 197 E HN 0.460 nan 8.360 nan 0.000 0.446 198 V N 5.626 125.356 119.914 -0.306 0.000 2.656 198 V HA 0.506 4.626 4.120 0.001 0.000 0.307 198 V C -0.200 175.610 176.094 -0.474 0.000 1.051 198 V CA -0.914 61.161 62.300 -0.374 0.000 0.893 198 V CB 1.813 33.373 31.823 -0.438 0.000 0.999 198 V HN 0.685 nan 8.190 nan 0.000 0.426 199 R N 2.370 122.736 120.500 -0.223 0.000 2.599 199 R HA 0.818 5.158 4.340 0.001 0.000 0.295 199 R C -1.867 174.429 176.300 -0.007 0.000 0.963 199 R CA -0.459 55.573 56.100 -0.113 0.000 0.883 199 R CB 2.192 32.455 30.300 -0.062 0.000 1.171 199 R HN 0.553 nan 8.270 nan 0.000 0.450 200 V N 4.623 124.593 119.914 0.094 0.000 2.448 200 V HA 0.354 4.475 4.120 0.001 0.000 0.295 200 V C -0.555 175.594 176.094 0.092 0.000 1.025 200 V CA -0.622 61.745 62.300 0.111 0.000 0.859 200 V CB 1.718 33.663 31.823 0.203 0.000 0.988 200 V HN 0.808 nan 8.190 nan 0.000 0.431 201 D N 3.068 123.501 120.400 0.056 0.000 2.423 201 D HA 0.495 5.135 4.640 0.001 0.000 0.235 201 D C 0.899 177.242 176.300 0.072 0.000 1.011 201 D CA 0.059 54.095 54.000 0.061 0.000 0.963 201 D CB 2.122 42.938 40.800 0.027 0.000 1.349 201 D HN 0.837 nan 8.370 nan 0.000 0.508 202 G N 0.512 109.354 108.800 0.070 0.000 2.305 202 G HA2 -0.329 3.632 3.960 0.001 0.000 0.287 202 G HA3 -0.329 3.632 3.960 0.001 0.000 0.287 202 G C 0.265 175.220 174.900 0.093 0.000 1.036 202 G CA 0.491 45.621 45.100 0.048 0.000 0.887 202 G HN 0.446 nan 8.290 nan 0.000 0.505 203 F N 0.037 119.975 119.950 -0.020 0.000 2.656 203 F HA 0.232 4.760 4.527 0.001 0.000 0.291 203 F C 1.820 177.613 175.800 -0.012 0.000 1.122 203 F CA 0.651 58.648 58.000 -0.004 0.000 1.427 203 F CB 0.246 39.286 39.000 0.068 0.000 1.125 203 F HN 0.127 nan 8.300 nan 0.000 0.583 204 D N 0.786 121.126 120.400 -0.101 0.000 2.116 204 D HA -0.185 4.455 4.640 0.001 0.000 0.193 204 D C 2.080 178.224 176.300 -0.260 0.000 0.998 204 D CA 1.330 55.224 54.000 -0.177 0.000 0.836 204 D CB -0.172 40.594 40.800 -0.056 0.000 0.951 204 D HN 0.359 nan 8.370 nan 0.000 0.449 205 R N -0.219 120.151 120.500 -0.215 0.000 2.235 205 R HA 0.003 4.344 4.340 0.001 0.000 0.213 205 R C 2.258 178.376 176.300 -0.304 0.000 1.059 205 R CA 0.396 56.369 56.100 -0.211 0.000 0.997 205 R CB -0.144 30.066 30.300 -0.150 0.000 0.884 205 R HN 0.242 nan 8.270 nan 0.000 0.462 206 C N -0.382 118.654 119.300 -0.440 0.000 2.533 206 C HA 0.137 4.597 4.460 0.001 0.000 0.272 206 C C 2.437 177.146 174.990 -0.468 0.000 1.371 206 C CA -0.348 58.377 59.018 -0.488 0.000 1.758 206 C CB -0.661 26.846 27.740 -0.389 0.000 1.972 206 C HN 0.454 nan 8.230 nan 0.000 0.522 207 R N 1.571 121.660 120.500 -0.686 0.000 2.115 207 R HA -0.179 4.162 4.340 0.001 0.000 0.239 207 R C -0.642 175.604 176.300 -0.089 0.000 1.133 207 R CA 2.163 57.978 56.100 -0.475 0.000 0.935 207 R CB -1.321 28.749 30.300 -0.384 0.000 0.853 207 R HN 0.339 nan 8.270 nan 0.000 0.433 208 P HA -0.168 nan 4.420 nan 0.000 0.218 208 P C 0.868 178.182 177.300 0.022 0.000 1.146 208 P CA 1.272 64.361 63.100 -0.018 0.000 0.813 208 P CB -0.089 31.584 31.700 -0.044 0.000 0.778 209 L N -3.212 117.976 121.223 -0.058 0.000 2.191 209 L HA -0.128 4.212 4.340 0.001 0.000 0.212 209 L C 1.805 178.687 176.870 0.019 0.000 1.103 209 L CA 1.367 56.147 54.840 -0.100 0.000 0.769 209 L CB -0.797 40.959 42.059 -0.504 0.000 0.908 209 L HN -0.033 nan 8.230 nan 0.000 0.438 210 F N -0.430 119.607 119.950 0.145 0.000 2.749 210 F HA 0.271 4.798 4.527 0.000 0.000 0.300 210 F C 1.433 177.389 175.800 0.260 0.000 1.103 210 F CA -0.090 58.041 58.000 0.219 0.000 1.342 210 F CB 0.201 39.283 39.000 0.137 0.000 1.098 210 F HN -0.055 nan 8.300 nan 0.000 0.586 211 G N 0.000 108.985 108.800 0.308 0.000 5.446 211 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 211 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 211 G CA 0.000 45.231 45.100 0.219 0.000 0.502 211 G HN 0.000 nan 8.290 nan 0.000 0.925