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 1t3q_1_A DATA FIRST_RESID 7 DATA SEQUENCE SQLMRISATI NGKPRVFYVE PRMHLADALR EVVGLTGTKI GCEQGVCGSC DATA SEQUENCE TILIDGAPMR SCLTLAVQAE GCSIETVEGL SQGEKLNALQ DSFRRHHALQ DATA SEQUENCE CGFCTAGMLA TARSILAENP APSRDEVREV MSGNLCRCTG YETIIDAITD DATA SEQUENCE PAVAEAARRG EV 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.620 174.600 0.033 0.000 1.055 7 S CA 0.000 58.216 58.200 0.026 0.000 1.107 7 S CB 0.000 63.223 63.200 0.038 0.000 0.593 8 Q N 2.376 122.197 119.800 0.035 0.000 2.282 8 Q HA 0.297 4.637 4.340 -0.000 0.000 0.206 8 Q C -0.424 175.606 176.000 0.051 0.000 0.878 8 Q CA -0.090 55.733 55.803 0.034 0.000 0.944 8 Q CB 0.345 29.098 28.738 0.026 0.000 1.100 8 Q HN 0.459 nan 8.270 nan 0.000 0.509 9 L N 1.038 122.307 121.223 0.077 0.000 2.312 9 L HA 0.339 4.679 4.340 -0.000 0.000 0.281 9 L C -0.297 176.654 176.870 0.136 0.000 1.070 9 L CA 0.424 55.340 54.840 0.127 0.000 0.805 9 L CB 1.017 43.191 42.059 0.191 0.000 1.174 9 L HN 0.093 nan 8.230 nan 0.000 0.434 10 M N 3.519 123.162 119.600 0.072 0.000 2.364 10 M HA 0.441 4.921 4.480 -0.000 0.000 0.334 10 M C -0.030 176.125 176.300 -0.242 0.000 1.107 10 M CA -0.578 54.702 55.300 -0.034 0.000 0.988 10 M CB 1.714 34.285 32.600 -0.049 0.000 1.673 10 M HN 0.400 nan 8.290 nan 0.000 0.441 11 R N 3.344 123.602 120.500 -0.404 0.000 2.242 11 R HA 0.343 4.683 4.340 -0.000 0.000 0.334 11 R C -1.226 174.721 176.300 -0.588 0.000 1.071 11 R CA -0.151 55.446 56.100 -0.837 0.000 0.922 11 R CB 0.309 30.230 30.300 -0.631 0.000 1.023 11 R HN 0.550 nan 8.270 nan 0.000 0.458 12 I N 2.926 123.042 120.570 -0.757 0.000 2.377 12 I HA 0.159 4.329 4.170 -0.000 0.000 0.293 12 I C 0.087 175.729 176.117 -0.792 0.000 0.987 12 I CA -0.277 60.568 61.300 -0.758 0.000 1.185 12 I CB 1.541 38.950 38.000 -0.986 0.000 1.341 12 I HN 0.524 nan 8.210 nan 0.000 0.455 13 S N 5.390 120.821 115.700 -0.447 0.000 2.474 13 S HA 0.869 5.339 4.470 -0.000 0.000 0.321 13 S C -0.538 173.966 174.600 -0.159 0.000 1.080 13 S CA -0.289 57.745 58.200 -0.277 0.000 1.106 13 S CB 0.615 63.711 63.200 -0.174 0.000 0.984 13 S HN 0.823 nan 8.310 nan 0.000 0.464 14 A N 3.701 126.484 122.820 -0.061 0.000 2.606 14 A HA 0.743 5.063 4.320 -0.000 0.000 0.293 14 A C -0.502 177.132 177.584 0.082 0.000 1.082 14 A CA -0.766 51.299 52.037 0.048 0.000 0.685 14 A CB 1.435 20.527 19.000 0.154 0.000 1.284 14 A HN 0.589 nan 8.150 nan 0.000 0.408 15 T N 1.799 116.388 114.554 0.059 0.000 2.771 15 T HA 0.556 4.906 4.350 -0.000 0.000 0.291 15 T C -0.299 174.434 174.700 0.054 0.000 0.954 15 T CA 0.308 62.437 62.100 0.049 0.000 1.045 15 T CB -0.110 68.773 68.868 0.026 0.000 0.917 15 T HN 0.379 nan 8.240 nan 0.000 0.484 16 I N 3.938 124.539 120.570 0.052 0.000 2.382 16 I HA 0.287 4.457 4.170 -0.000 0.000 0.286 16 I C -0.094 176.031 176.117 0.012 0.000 1.002 16 I CA -0.887 60.431 61.300 0.030 0.000 1.135 16 I CB 1.170 39.186 38.000 0.027 0.000 1.288 16 I HN 0.579 nan 8.210 nan 0.000 0.448 17 N N 5.241 123.942 118.700 0.001 0.000 2.727 17 N HA -0.200 4.539 4.740 -0.000 0.000 0.249 17 N C 0.926 176.436 175.510 0.000 0.000 1.048 17 N CA 1.295 54.342 53.050 -0.005 0.000 0.714 17 N CB -0.954 37.526 38.487 -0.012 0.000 0.959 17 N HN 1.185 nan 8.380 nan 0.000 0.544 18 G N -1.079 107.723 108.800 0.005 0.000 2.234 18 G HA2 -0.370 3.589 3.960 -0.000 0.000 0.260 18 G HA3 -0.370 3.589 3.960 -0.000 0.000 0.260 18 G C 0.016 174.922 174.900 0.010 0.000 0.987 18 G CA 0.864 45.967 45.100 0.006 0.000 0.625 18 G HN 0.664 nan 8.290 nan 0.000 0.532 19 K N 1.301 121.710 120.400 0.015 0.000 2.235 19 K HA 0.561 4.880 4.320 -0.000 0.000 0.266 19 K C -2.766 173.852 176.600 0.031 0.000 0.980 19 K CA -2.372 53.928 56.287 0.020 0.000 0.849 19 K CB 1.862 34.374 32.500 0.020 0.000 1.098 19 K HN -0.048 nan 8.250 nan 0.000 0.445 20 P HA 0.083 nan 4.420 nan 0.000 0.267 20 P C -1.074 176.254 177.300 0.047 0.000 1.209 20 P CA -0.071 63.047 63.100 0.030 0.000 0.763 20 P CB 0.633 32.342 31.700 0.016 0.000 0.816 21 R N 2.230 122.773 120.500 0.072 0.000 2.854 21 R HA 0.716 5.056 4.340 -0.000 0.000 0.271 21 R C -1.174 175.177 176.300 0.085 0.000 0.994 21 R CA -1.046 55.125 56.100 0.118 0.000 0.945 21 R CB 1.646 32.066 30.300 0.200 0.000 1.194 21 R HN 0.141 nan 8.270 nan 0.000 0.476 22 V N 3.298 123.267 119.914 0.093 0.000 2.482 22 V HA 0.535 4.655 4.120 -0.000 0.000 0.295 22 V C -1.065 175.068 176.094 0.065 0.000 1.026 22 V CA -0.790 61.475 62.300 -0.059 0.000 0.856 22 V CB 1.263 33.062 31.823 -0.040 0.000 1.001 22 V HN 0.692 nan 8.190 nan 0.000 0.424 23 F N 2.869 122.777 119.950 -0.069 0.000 2.599 23 F HA 0.845 5.372 4.527 -0.000 0.000 0.311 23 F C -1.499 174.230 175.800 -0.119 0.000 1.076 23 F CA -1.476 56.529 58.000 0.010 0.000 0.937 23 F CB 1.402 40.416 39.000 0.024 0.000 1.282 23 F HN 0.304 nan 8.300 nan 0.000 0.460 24 Y N 2.013 122.418 120.300 0.175 0.000 2.331 24 Y HA 0.667 5.217 4.550 -0.000 0.000 0.338 24 Y C 0.019 176.010 175.900 0.151 0.000 0.992 24 Y CA -1.056 57.097 58.100 0.088 0.000 1.121 24 Y CB 1.879 40.367 38.460 0.047 0.000 1.184 24 Y HN 0.720 nan 8.280 nan 0.000 0.469 25 V N -0.712 119.326 119.914 0.206 0.000 3.188 25 V HA 0.620 4.740 4.120 -0.000 0.000 0.305 25 V C -0.816 175.341 176.094 0.105 0.000 1.232 25 V CA -1.411 60.993 62.300 0.172 0.000 1.043 25 V CB 2.128 34.079 31.823 0.214 0.000 1.068 25 V HN 0.677 nan 8.190 nan 0.000 0.439 26 E N 1.936 122.182 120.200 0.077 0.000 2.283 26 E HA 0.377 4.727 4.350 -0.000 0.000 0.271 26 E C -2.054 174.571 176.600 0.041 0.000 1.031 26 E CA -1.744 54.686 56.400 0.050 0.000 0.868 26 E CB 1.849 31.569 29.700 0.034 0.000 1.094 26 E HN 0.557 nan 8.360 nan 0.000 0.401 27 P HA -0.205 nan 4.420 nan 0.000 0.218 27 P C 1.029 178.344 177.300 0.025 0.000 1.148 27 P CA 1.290 64.407 63.100 0.028 0.000 0.822 27 P CB 0.058 31.770 31.700 0.021 0.000 0.784 28 R N -1.130 119.378 120.500 0.015 0.000 2.328 28 R HA 0.052 4.392 4.340 -0.000 0.000 0.207 28 R C 0.925 177.209 176.300 -0.026 0.000 1.056 28 R CA 0.439 56.540 56.100 0.002 0.000 1.016 28 R CB -0.825 29.472 30.300 -0.004 0.000 0.872 28 R HN 0.230 nan 8.270 nan 0.000 0.471 29 M N 2.709 122.294 119.600 -0.025 0.000 2.157 29 M HA 0.169 4.649 4.480 -0.000 0.000 0.354 29 M C -0.727 175.557 176.300 -0.027 0.000 1.170 29 M CA -0.896 54.350 55.300 -0.089 0.000 1.060 29 M CB 0.960 33.529 32.600 -0.052 0.000 1.615 29 M HN 0.289 nan 8.290 nan 0.000 0.460 30 H N 2.789 121.872 119.070 0.021 0.000 2.603 30 H HA 0.176 4.732 4.556 -0.000 0.000 0.370 30 H C 0.494 175.827 175.328 0.008 0.000 1.225 30 H CA -0.913 55.145 56.048 0.017 0.000 1.410 30 H CB 0.304 30.072 29.762 0.011 0.000 1.495 30 H HN 0.730 nan 8.280 nan 0.000 0.602 31 L N 0.770 122.118 121.223 0.209 0.000 2.079 31 L HA -0.089 4.251 4.340 -0.000 0.000 0.210 31 L C 2.282 179.203 176.870 0.085 0.000 1.081 31 L CA 2.210 57.110 54.840 0.101 0.000 0.752 31 L CB -1.475 40.615 42.059 0.051 0.000 0.896 31 L HN 0.899 nan 8.230 nan 0.000 0.433 32 A N -0.790 122.108 122.820 0.130 0.000 1.865 32 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 32 A C 2.058 179.727 177.584 0.142 0.000 1.191 32 A CA 2.033 54.112 52.037 0.069 0.000 0.623 32 A CB -0.928 18.028 19.000 -0.073 0.000 0.826 32 A HN 0.502 nan 8.150 nan 0.000 0.444 33 D N -0.242 120.347 120.400 0.315 0.000 2.144 33 D HA -0.021 4.619 4.640 -0.000 0.000 0.199 33 D C 2.241 178.539 176.300 -0.003 0.000 0.984 33 D CA 1.470 55.521 54.000 0.084 0.000 0.834 33 D CB -0.393 40.328 40.800 -0.133 0.000 0.955 33 D HN 0.416 nan 8.370 nan 0.000 0.465 34 A N 0.501 123.312 122.820 -0.016 0.000 1.877 34 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 34 A C 2.390 179.855 177.584 -0.198 0.000 1.186 34 A CA 0.904 52.880 52.037 -0.103 0.000 0.620 34 A CB -0.795 18.138 19.000 -0.113 0.000 0.822 34 A HN 0.209 nan 8.150 nan 0.000 0.443 35 L N -1.034 120.078 121.223 -0.185 0.000 2.012 35 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 35 L C 2.948 179.745 176.870 -0.122 0.000 1.073 35 L CA 1.787 56.510 54.840 -0.196 0.000 0.748 35 L CB -0.492 41.485 42.059 -0.137 0.000 0.891 35 L HN 0.370 nan 8.230 nan 0.000 0.431 36 R N -0.116 120.342 120.500 -0.070 0.000 2.062 36 R HA -0.135 4.205 4.340 -0.000 0.000 0.231 36 R C 2.146 178.425 176.300 -0.035 0.000 1.136 36 R CA 1.594 57.670 56.100 -0.041 0.000 0.948 36 R CB -0.228 30.066 30.300 -0.010 0.000 0.845 36 R HN 0.425 nan 8.270 nan 0.000 0.430 37 E N -0.273 119.908 120.200 -0.032 0.000 2.216 37 E HA -0.022 4.328 4.350 -0.000 0.000 0.192 37 E C 1.850 178.437 176.600 -0.022 0.000 0.973 37 E CA 0.527 56.914 56.400 -0.021 0.000 0.851 37 E CB 0.460 30.153 29.700 -0.012 0.000 0.804 37 E HN 0.064 nan 8.360 nan 0.000 0.477 38 V N 0.378 120.265 119.914 -0.044 0.000 2.492 38 V HA -0.094 4.026 4.120 -0.000 0.000 0.241 38 V C 2.045 178.114 176.094 -0.041 0.000 1.041 38 V CA 0.807 63.093 62.300 -0.022 0.000 1.057 38 V CB 0.293 32.114 31.823 -0.003 0.000 0.711 38 V HN 0.076 nan 8.190 nan 0.000 0.468 39 V N 0.469 120.305 119.914 -0.129 0.000 2.788 39 V HA 0.280 4.400 4.120 -0.000 0.000 0.251 39 V C 1.795 177.852 176.094 -0.061 0.000 1.068 39 V CA 1.378 63.608 62.300 -0.117 0.000 1.090 39 V CB -0.541 31.143 31.823 -0.232 0.000 0.710 39 V HN 0.759 nan 8.190 nan 0.000 0.467 40 G N 0.625 109.390 108.800 -0.058 0.000 2.132 40 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.228 40 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.228 40 G C -0.032 174.846 174.900 -0.037 0.000 1.000 40 G CA 0.013 45.092 45.100 -0.034 0.000 0.693 40 G HN 0.446 nan 8.290 nan 0.000 0.515 41 L N 1.969 123.159 121.223 -0.055 0.000 2.360 41 L HA 0.369 4.709 4.340 -0.000 0.000 0.265 41 L C 1.695 178.534 176.870 -0.052 0.000 1.066 41 L CA 0.049 54.858 54.840 -0.052 0.000 0.929 41 L CB 0.979 42.999 42.059 -0.065 0.000 1.306 41 L HN 0.317 nan 8.230 nan 0.000 0.434 42 T N -3.164 111.367 114.554 -0.038 0.000 3.194 42 T HA -0.012 4.338 4.350 -0.000 0.000 0.251 42 T C 1.756 176.425 174.700 -0.053 0.000 1.132 42 T CA 0.453 62.532 62.100 -0.034 0.000 1.028 42 T CB 0.261 69.123 68.868 -0.011 0.000 0.976 42 T HN 0.599 nan 8.240 nan 0.000 0.535 43 G N 1.565 110.327 108.800 -0.063 0.000 2.432 43 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.219 43 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.219 43 G C 0.730 175.557 174.900 -0.123 0.000 1.135 43 G CA 0.331 45.381 45.100 -0.083 0.000 0.767 43 G HN 0.527 nan 8.290 nan 0.000 0.550 44 T N 2.425 116.911 114.554 -0.112 0.000 2.779 44 T HA 0.378 4.728 4.350 -0.000 0.000 0.296 44 T C 0.012 174.613 174.700 -0.165 0.000 0.938 44 T CA -0.040 61.981 62.100 -0.131 0.000 1.119 44 T CB 1.164 69.974 68.868 -0.096 0.000 0.891 44 T HN -0.018 nan 8.240 nan 0.000 0.526 45 K N 2.962 123.202 120.400 -0.268 0.000 2.166 45 K HA 0.579 4.899 4.320 -0.000 0.000 0.245 45 K C -0.253 176.217 176.600 -0.217 0.000 0.967 45 K CA -0.765 55.287 56.287 -0.392 0.000 0.863 45 K CB 1.957 33.809 32.500 -1.080 0.000 1.107 45 K HN 0.501 nan 8.250 nan 0.000 0.436 46 I N 0.470 121.013 120.570 -0.044 0.000 2.389 46 I HA 0.279 4.449 4.170 -0.000 0.000 0.288 46 I C 0.872 177.130 176.117 0.234 0.000 0.999 46 I CA -0.347 60.994 61.300 0.068 0.000 1.129 46 I CB 1.977 40.035 38.000 0.097 0.000 1.288 46 I HN 0.826 nan 8.210 nan 0.000 0.444 47 G N 3.144 112.054 108.800 0.184 0.000 2.945 47 G HA2 0.091 4.051 3.960 -0.000 0.000 0.225 47 G HA3 0.091 4.051 3.960 -0.000 0.000 0.225 47 G C 0.763 175.731 174.900 0.113 0.000 1.046 47 G CA 0.715 45.951 45.100 0.227 0.000 0.842 47 G HN 0.782 nan 8.290 nan 0.000 0.543 48 C N -2.684 116.660 119.300 0.072 0.000 4.543 48 C HA 0.436 4.896 4.460 -0.000 0.000 0.546 48 C C 1.017 176.026 174.990 0.033 0.000 1.292 48 C CA 0.747 59.793 59.018 0.047 0.000 2.519 48 C CB 0.082 27.844 27.740 0.037 0.000 3.583 48 C HN 0.309 nan 8.230 nan 0.000 0.489 49 E N 0.788 120.992 120.200 0.007 0.000 2.791 49 E HA -0.229 4.121 4.350 -0.000 0.000 0.271 49 E C 0.302 176.898 176.600 -0.006 0.000 1.044 49 E CA 0.969 57.359 56.400 -0.017 0.000 0.814 49 E CB -1.000 28.734 29.700 0.057 0.000 1.400 49 E HN 0.786 nan 8.360 nan 0.000 0.423 50 Q N -1.424 118.373 119.800 -0.006 0.000 2.140 50 Q HA 0.184 4.524 4.340 -0.000 0.000 0.227 50 Q C 1.244 177.240 176.000 -0.007 0.000 0.798 50 Q CA 0.753 56.557 55.803 0.001 0.000 0.987 50 Q CB 1.563 30.308 28.738 0.012 0.000 1.161 50 Q HN 0.455 nan 8.270 nan 0.000 0.480 51 G N 0.484 109.272 108.800 -0.020 0.000 2.179 51 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.260 51 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.260 51 G C 0.911 175.806 174.900 -0.008 0.000 0.977 51 G CA 0.715 45.803 45.100 -0.020 0.000 0.641 51 G HN 0.263 nan 8.290 nan 0.000 0.533 52 V N 0.926 120.841 119.914 0.002 0.000 2.426 52 V HA -0.132 3.988 4.120 -0.000 0.000 0.242 52 V C 3.185 179.290 176.094 0.020 0.000 1.036 52 V CA 2.322 64.628 62.300 0.010 0.000 1.044 52 V CB -0.742 31.090 31.823 0.016 0.000 0.688 52 V HN 1.111 nan 8.190 nan 0.000 0.462 53 C N 0.801 120.117 119.300 0.028 0.000 2.450 53 C HA 0.313 4.773 4.460 -0.000 0.000 0.279 53 C C 2.290 177.304 174.990 0.039 0.000 1.335 53 C CA 0.182 59.227 59.018 0.046 0.000 1.749 53 C CB -0.877 26.902 27.740 0.065 0.000 1.963 53 C HN 0.971 nan 8.230 nan 0.000 0.501 54 G N 0.906 109.714 108.800 0.013 0.000 2.179 54 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.260 54 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.260 54 G C 1.129 176.020 174.900 -0.015 0.000 0.977 54 G CA 1.265 46.366 45.100 0.001 0.000 0.641 54 G HN 1.397 nan 8.290 nan 0.000 0.533 55 S N -0.595 115.094 115.700 -0.018 0.000 2.442 55 S HA -0.090 4.380 4.470 -0.000 0.000 0.236 55 S C 2.322 176.848 174.600 -0.124 0.000 1.007 55 S CA 1.979 60.135 58.200 -0.074 0.000 0.965 55 S CB -0.832 62.321 63.200 -0.079 0.000 0.773 55 S HN 1.726 nan 8.310 nan 0.000 0.504 56 C N 1.106 120.348 119.300 -0.096 0.000 2.693 56 C HA 0.400 4.860 4.460 -0.000 0.000 0.286 56 C C 0.869 175.808 174.990 -0.086 0.000 1.277 56 C CA -0.871 58.083 59.018 -0.106 0.000 1.705 56 C CB -2.158 25.512 27.740 -0.116 0.000 1.879 56 C HN 0.338 nan 8.230 nan 0.000 0.607 57 T N 3.883 118.396 114.554 -0.069 0.000 2.867 57 T HA 0.407 4.756 4.350 -0.000 0.000 0.297 57 T C 0.097 174.763 174.700 -0.056 0.000 0.989 57 T CA 0.867 62.935 62.100 -0.053 0.000 1.159 57 T CB 0.075 68.921 68.868 -0.036 0.000 0.928 57 T HN 0.709 nan 8.240 nan 0.000 0.538 58 I N -0.074 120.467 120.570 -0.048 0.000 3.264 58 I HA 0.676 4.845 4.170 -0.000 0.000 0.315 58 I C -1.291 174.806 176.117 -0.033 0.000 1.154 58 I CA -1.755 59.518 61.300 -0.046 0.000 0.962 58 I CB 1.840 39.812 38.000 -0.047 0.000 1.265 58 I HN 0.337 nan 8.210 nan 0.000 0.463 59 L N 2.954 124.160 121.223 -0.029 0.000 2.296 59 L HA 0.564 4.904 4.340 -0.000 0.000 0.286 59 L C -0.751 176.111 176.870 -0.013 0.000 1.023 59 L CA -0.507 54.321 54.840 -0.021 0.000 0.812 59 L CB 1.688 43.734 42.059 -0.021 0.000 1.223 59 L HN 0.440 nan 8.230 nan 0.000 0.421 60 I N 3.506 124.071 120.570 -0.008 0.000 2.382 60 I HA 0.220 4.390 4.170 -0.000 0.000 0.286 60 I C -0.508 175.608 176.117 -0.001 0.000 1.002 60 I CA -0.444 60.855 61.300 -0.001 0.000 1.135 60 I CB 1.480 39.482 38.000 0.003 0.000 1.288 60 I HN 0.655 nan 8.210 nan 0.000 0.448 61 D N 5.393 125.794 120.400 0.001 0.000 2.723 61 D HA -0.194 4.446 4.640 -0.000 0.000 0.236 61 D C 1.143 177.442 176.300 -0.003 0.000 1.138 61 D CA 1.548 55.548 54.000 0.000 0.000 0.676 61 D CB -0.956 39.845 40.800 0.001 0.000 1.069 61 D HN 1.143 nan 8.370 nan 0.000 0.430 62 G N -1.457 107.341 108.800 -0.005 0.000 2.205 62 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.261 62 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.261 62 G C 0.380 175.276 174.900 -0.008 0.000 0.980 62 G CA 0.680 45.776 45.100 -0.007 0.000 0.632 62 G HN 1.300 nan 8.290 nan 0.000 0.533 63 A N 1.151 123.967 122.820 -0.007 0.000 2.318 63 A HA 0.824 5.144 4.320 -0.000 0.000 0.324 63 A C -2.129 175.449 177.584 -0.011 0.000 1.170 63 A CA -1.454 50.578 52.037 -0.008 0.000 0.810 63 A CB 1.683 20.680 19.000 -0.006 0.000 1.198 63 A HN 0.171 nan 8.150 nan 0.000 0.484 64 P HA 0.298 nan 4.420 nan 0.000 0.271 64 P C -0.796 176.494 177.300 -0.015 0.000 1.220 64 P CA 0.480 63.571 63.100 -0.016 0.000 0.768 64 P CB 0.696 32.388 31.700 -0.014 0.000 0.848 65 M N 2.404 121.993 119.600 -0.020 0.000 2.520 65 M HA 0.359 4.839 4.480 -0.000 0.000 0.283 65 M C -0.009 176.273 176.300 -0.030 0.000 1.237 65 M CA -1.000 54.288 55.300 -0.020 0.000 0.885 65 M CB 2.574 35.165 32.600 -0.015 0.000 1.727 65 M HN 0.057 nan 8.290 nan 0.000 0.468 66 R N 1.151 121.631 120.500 -0.033 0.000 2.248 66 R HA 0.180 4.520 4.340 -0.000 0.000 0.328 66 R C 0.872 177.134 176.300 -0.064 0.000 1.067 66 R CA -0.013 56.057 56.100 -0.051 0.000 0.924 66 R CB 0.324 30.595 30.300 -0.049 0.000 1.013 66 R HN 0.904 nan 8.270 nan 0.000 0.454 67 S N 0.542 116.194 115.700 -0.080 0.000 2.481 67 S HA -0.136 4.334 4.470 -0.000 0.000 0.231 67 S C 1.897 176.403 174.600 -0.158 0.000 0.996 67 S CA 0.665 58.816 58.200 -0.081 0.000 0.942 67 S CB -0.424 62.734 63.200 -0.069 0.000 0.768 67 S HN 0.804 nan 8.310 nan 0.000 0.520 68 C N 0.264 119.408 119.300 -0.261 0.000 2.481 68 C HA 0.406 4.866 4.460 -0.000 0.000 0.275 68 C C 1.618 176.442 174.990 -0.277 0.000 1.419 68 C CA -0.437 58.251 59.018 -0.550 0.000 1.773 68 C CB -1.548 25.917 27.740 -0.459 0.000 1.862 68 C HN 0.557 nan 8.230 nan 0.000 0.530 69 L N 1.387 122.537 121.223 -0.120 0.000 2.965 69 L HA 0.267 4.607 4.340 -0.000 0.000 0.254 69 L C -0.055 176.812 176.870 -0.006 0.000 1.220 69 L CA 0.308 55.125 54.840 -0.040 0.000 1.023 69 L CB -0.146 41.894 42.059 -0.031 0.000 1.355 69 L HN 0.273 nan 8.230 nan 0.000 0.545 70 T N 1.008 115.565 114.554 0.005 0.000 2.841 70 T HA 0.458 4.808 4.350 -0.000 0.000 0.285 70 T C 0.010 174.753 174.700 0.071 0.000 0.991 70 T CA -0.420 61.697 62.100 0.030 0.000 0.966 70 T CB 2.183 71.062 68.868 0.018 0.000 0.962 70 T HN -0.019 nan 8.240 nan 0.000 0.438 71 L N 2.281 123.547 121.223 0.072 0.000 2.456 71 L HA 0.279 4.619 4.340 -0.000 0.000 0.272 71 L C 1.910 178.840 176.870 0.099 0.000 1.189 71 L CA -0.522 54.372 54.840 0.089 0.000 0.846 71 L CB 0.330 42.427 42.059 0.063 0.000 1.111 71 L HN 0.850 nan 8.230 nan 0.000 0.475 72 A N 2.999 125.892 122.820 0.121 0.000 1.940 72 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 72 A C 1.963 179.657 177.584 0.184 0.000 1.176 72 A CA 1.850 53.987 52.037 0.168 0.000 0.631 72 A CB -0.747 18.362 19.000 0.182 0.000 0.814 72 A HN 0.749 nan 8.150 nan 0.000 0.446 73 V N -2.607 117.371 119.914 0.107 0.000 2.913 73 V HA -0.205 3.915 4.120 -0.000 0.000 0.260 73 V C 1.678 177.789 176.094 0.030 0.000 1.098 73 V CA 1.983 64.310 62.300 0.045 0.000 1.121 73 V CB -1.106 30.726 31.823 0.015 0.000 0.714 73 V HN 0.628 nan 8.190 nan 0.000 0.487 74 Q N 0.420 120.250 119.800 0.050 0.000 2.444 74 Q HA 0.345 4.685 4.340 -0.000 0.000 0.206 74 Q C 2.084 178.110 176.000 0.043 0.000 0.948 74 Q CA 0.682 56.506 55.803 0.035 0.000 0.946 74 Q CB 0.062 28.820 28.738 0.034 0.000 1.027 74 Q HN 0.790 nan 8.270 nan 0.000 0.513 75 A N 0.821 123.688 122.820 0.078 0.000 2.169 75 A HA -0.036 4.284 4.320 -0.000 0.000 0.212 75 A C 0.748 178.361 177.584 0.049 0.000 1.153 75 A CA -0.064 52.034 52.037 0.103 0.000 0.756 75 A CB 0.050 19.195 19.000 0.241 0.000 0.813 75 A HN 0.233 nan 8.150 nan 0.000 0.471 76 E N 0.079 120.274 120.200 -0.009 0.000 2.652 76 E HA 0.272 4.622 4.350 -0.000 0.000 0.255 76 E C 1.214 177.793 176.600 -0.034 0.000 0.952 76 E CA 1.077 57.440 56.400 -0.062 0.000 0.947 76 E CB -0.392 29.260 29.700 -0.080 0.000 0.912 76 E HN 0.854 nan 8.360 nan 0.000 0.489 77 G N 3.077 111.853 108.800 -0.040 0.000 2.168 77 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.263 77 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.263 77 G C 0.241 175.137 174.900 -0.006 0.000 0.977 77 G CA 0.238 45.324 45.100 -0.024 0.000 0.659 77 G HN 0.647 nan 8.290 nan 0.000 0.533 78 C N -0.266 119.040 119.300 0.009 0.000 2.358 78 C HA 0.832 5.292 4.460 -0.000 0.000 0.354 78 C C 0.982 175.987 174.990 0.026 0.000 1.183 78 C CA 0.052 59.081 59.018 0.018 0.000 2.150 78 C CB 1.764 29.520 27.740 0.027 0.000 2.361 78 C HN 0.619 nan 8.230 nan 0.000 0.535 79 S N 1.474 117.186 115.700 0.019 0.000 2.448 79 S HA 0.654 5.124 4.470 -0.000 0.000 0.320 79 S C -0.803 173.806 174.600 0.016 0.000 1.071 79 S CA -0.400 57.811 58.200 0.018 0.000 1.113 79 S CB -0.245 62.960 63.200 0.009 0.000 0.972 79 S HN 0.516 nan 8.310 nan 0.000 0.465 80 I N 4.105 124.688 120.570 0.022 0.000 2.412 80 I HA 0.441 4.611 4.170 -0.000 0.000 0.296 80 I C 0.012 176.127 176.117 -0.004 0.000 0.987 80 I CA -0.509 60.797 61.300 0.010 0.000 1.180 80 I CB 1.797 39.806 38.000 0.015 0.000 1.340 80 I HN 0.569 nan 8.210 nan 0.000 0.455 81 E N 4.284 124.475 120.200 -0.015 0.000 2.216 81 E HA 0.329 4.679 4.350 -0.000 0.000 0.260 81 E C -0.768 175.810 176.600 -0.036 0.000 0.880 81 E CA -0.566 55.820 56.400 -0.023 0.000 0.765 81 E CB 2.021 31.708 29.700 -0.023 0.000 1.174 81 E HN 0.676 nan 8.360 nan 0.000 0.417 82 T N -1.388 113.140 114.554 -0.042 0.000 2.937 82 T HA 0.188 4.538 4.350 -0.000 0.000 0.283 82 T C 1.093 175.757 174.700 -0.060 0.000 1.012 82 T CA -0.766 61.301 62.100 -0.056 0.000 0.997 82 T CB 1.529 70.361 68.868 -0.060 0.000 1.136 82 T HN 0.192 nan 8.240 nan 0.000 0.551 83 V N 0.800 120.670 119.914 -0.073 0.000 2.469 83 V HA -0.143 3.977 4.120 -0.000 0.000 0.251 83 V C 2.323 178.377 176.094 -0.067 0.000 1.064 83 V CA 2.285 64.536 62.300 -0.082 0.000 1.066 83 V CB -1.116 30.648 31.823 -0.098 0.000 0.667 83 V HN 0.961 nan 8.190 nan 0.000 0.461 84 E N 0.484 120.650 120.200 -0.056 0.000 2.267 84 E HA -0.087 4.263 4.350 -0.000 0.000 0.197 84 E C 2.037 178.615 176.600 -0.037 0.000 0.998 84 E CA 1.209 57.583 56.400 -0.044 0.000 0.830 84 E CB -0.615 29.062 29.700 -0.038 0.000 0.751 84 E HN 0.681 nan 8.360 nan 0.000 0.491 85 G N -0.308 108.469 108.800 -0.038 0.000 2.880 85 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.209 85 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.209 85 G C 1.309 176.189 174.900 -0.032 0.000 1.157 85 G CA -0.187 44.895 45.100 -0.030 0.000 0.779 85 G HN 0.134 nan 8.290 nan 0.000 0.539 86 L N 1.350 122.547 121.223 -0.043 0.000 1.976 86 L HA -0.010 4.330 4.340 -0.000 0.000 0.209 86 L C 2.226 179.074 176.870 -0.036 0.000 1.071 86 L CA 0.976 55.788 54.840 -0.047 0.000 0.746 86 L CB -0.560 41.457 42.059 -0.070 0.000 0.890 86 L HN 0.385 nan 8.230 nan 0.000 0.432 87 S N -0.236 115.443 115.700 -0.034 0.000 2.573 87 S HA 0.109 4.578 4.470 -0.000 0.000 0.277 87 S C -0.289 174.301 174.600 -0.016 0.000 1.346 87 S CA -0.435 57.751 58.200 -0.023 0.000 1.034 87 S CB 1.488 64.675 63.200 -0.021 0.000 0.879 87 S HN 0.246 nan 8.310 nan 0.000 0.528 88 Q N 0.584 120.377 119.800 -0.011 0.000 2.304 88 Q HA 0.539 4.879 4.340 -0.000 0.000 0.270 88 Q C 0.297 176.294 176.000 -0.004 0.000 1.035 88 Q CA 0.530 56.329 55.803 -0.007 0.000 0.781 88 Q CB 1.319 30.053 28.738 -0.006 0.000 1.261 88 Q HN 1.594 nan 8.270 nan 0.000 0.444 89 G N 3.550 112.348 108.800 -0.003 0.000 2.295 89 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.287 89 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.287 89 G C -0.274 174.625 174.900 -0.001 0.000 1.055 89 G CA 0.612 45.711 45.100 -0.002 0.000 0.922 89 G HN 0.865 nan 8.290 nan 0.000 0.503 90 E N -1.705 118.494 120.200 -0.002 0.000 2.297 90 E HA -0.225 4.125 4.350 -0.000 0.000 0.228 90 E C 0.265 176.865 176.600 0.000 0.000 1.213 90 E CA 1.517 57.916 56.400 -0.001 0.000 0.712 90 E CB -0.780 28.919 29.700 -0.000 0.000 1.202 90 E HN 0.836 nan 8.360 nan 0.000 0.376 91 K N 0.184 120.584 120.400 -0.001 0.000 2.523 91 K HA 0.427 4.747 4.320 -0.000 0.000 0.257 91 K C -0.283 176.317 176.600 0.000 0.000 0.932 91 K CA -0.887 55.402 56.287 0.002 0.000 0.812 91 K CB 1.778 34.281 32.500 0.004 0.000 1.326 91 K HN -0.045 nan 8.250 nan 0.000 0.433 92 L N 2.784 124.010 121.223 0.004 0.000 2.461 92 L HA 0.117 4.457 4.340 -0.000 0.000 0.272 92 L C 0.899 177.771 176.870 0.004 0.000 1.197 92 L CA -0.137 54.704 54.840 0.002 0.000 0.836 92 L CB 0.046 42.113 42.059 0.013 0.000 1.105 92 L HN 0.780 nan 8.230 nan 0.000 0.477 93 N N 1.560 120.257 118.700 -0.005 0.000 2.405 93 N HA 0.295 5.035 4.740 -0.000 0.000 0.269 93 N C 0.929 176.450 175.510 0.017 0.000 1.249 93 N CA -0.191 52.860 53.050 0.001 0.000 0.974 93 N CB 0.997 39.478 38.487 -0.010 0.000 1.204 93 N HN 0.621 nan 8.380 nan 0.000 0.565 94 A N 0.189 123.024 122.820 0.024 0.000 1.903 94 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 94 A C 2.094 179.720 177.584 0.070 0.000 1.191 94 A CA 1.514 53.578 52.037 0.045 0.000 0.638 94 A CB -1.081 17.944 19.000 0.041 0.000 0.823 94 A HN 0.681 nan 8.150 nan 0.000 0.451 95 L N -0.251 121.003 121.223 0.052 0.000 2.017 95 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 95 L C 2.551 179.475 176.870 0.089 0.000 1.073 95 L CA 2.492 57.380 54.840 0.079 0.000 0.745 95 L CB -0.886 41.175 42.059 0.005 0.000 0.894 95 L HN 0.543 nan 8.230 nan 0.000 0.432 96 Q N -0.835 118.955 119.800 -0.017 0.000 2.050 96 Q HA -0.275 4.065 4.340 -0.000 0.000 0.202 96 Q C 1.980 178.041 176.000 0.101 0.000 0.980 96 Q CA 1.982 57.764 55.803 -0.035 0.000 0.840 96 Q CB -0.346 28.357 28.738 -0.059 0.000 0.898 96 Q HN 0.657 nan 8.270 nan 0.000 0.424 97 D N -0.163 120.291 120.400 0.090 0.000 2.149 97 D HA -0.164 4.476 4.640 -0.000 0.000 0.198 97 D C 1.986 178.384 176.300 0.163 0.000 0.990 97 D CA 1.363 55.425 54.000 0.104 0.000 0.839 97 D CB -0.068 40.775 40.800 0.071 0.000 0.948 97 D HN 0.065 nan 8.370 nan 0.000 0.460 98 S N -1.565 114.264 115.700 0.215 0.000 2.368 98 S HA -0.127 4.343 4.470 -0.000 0.000 0.224 98 S C 1.734 176.557 174.600 0.371 0.000 1.029 98 S CA 0.683 59.061 58.200 0.297 0.000 0.988 98 S CB -0.584 62.778 63.200 0.269 0.000 0.838 98 S HN 0.298 nan 8.310 nan 0.000 0.462 99 F N 2.104 122.121 119.950 0.112 0.000 2.126 99 F HA -0.010 4.517 4.527 -0.000 0.000 0.299 99 F C 2.593 178.463 175.800 0.116 0.000 1.096 99 F CA 1.587 59.645 58.000 0.097 0.000 1.255 99 F CB -0.536 38.495 39.000 0.051 0.000 0.997 99 F HN 0.193 nan 8.300 nan 0.000 0.479 100 R N 0.280 120.951 120.500 0.285 0.000 2.066 100 R HA -0.118 4.222 4.340 -0.000 0.000 0.232 100 R C 2.398 178.776 176.300 0.130 0.000 1.131 100 R CA 1.354 57.565 56.100 0.184 0.000 0.955 100 R CB -0.177 30.201 30.300 0.129 0.000 0.851 100 R HN 0.167 nan 8.270 nan 0.000 0.432 101 R N -0.961 119.596 120.500 0.096 0.000 2.120 101 R HA -0.136 4.204 4.340 -0.000 0.000 0.234 101 R C 1.481 177.710 176.300 -0.117 0.000 1.123 101 R CA 1.650 57.732 56.100 -0.030 0.000 0.975 101 R CB -0.235 30.014 30.300 -0.085 0.000 0.866 101 R HN 0.459 nan 8.270 nan 0.000 0.446 102 H N -1.835 117.265 119.070 0.050 0.000 2.551 102 H HA 0.045 4.601 4.556 -0.000 0.000 0.271 102 H C -0.475 174.900 175.328 0.078 0.000 0.984 102 H CA 0.123 56.188 56.048 0.028 0.000 1.164 102 H CB 0.078 29.817 29.762 -0.039 0.000 1.437 102 H HN 0.192 nan 8.280 nan 0.000 0.550 103 H N 0.108 119.210 119.070 0.054 0.000 2.680 103 H HA -0.200 4.356 4.556 -0.000 0.000 0.328 103 H C 0.477 175.805 175.328 -0.001 0.000 1.139 103 H CA -0.036 56.029 56.048 0.029 0.000 1.124 103 H CB -1.298 28.471 29.762 0.012 0.000 1.584 103 H HN 0.489 nan 8.280 nan 0.000 0.410 104 A N 2.232 125.004 122.820 -0.080 0.000 2.307 104 A HA 0.477 4.797 4.320 -0.000 0.000 0.218 104 A C 0.709 178.202 177.584 -0.151 0.000 1.228 104 A CA 0.420 52.299 52.037 -0.263 0.000 0.857 104 A CB 0.050 18.634 19.000 -0.694 0.000 0.897 104 A HN 0.626 nan 8.150 nan 0.000 0.495 105 L N -5.973 115.187 121.223 -0.105 0.000 2.465 105 L HA 0.654 4.994 4.340 -0.000 0.000 0.257 105 L C -0.328 176.497 176.870 -0.077 0.000 0.988 105 L CA -0.905 53.919 54.840 -0.028 0.000 0.827 105 L CB 1.284 43.420 42.059 0.129 0.000 1.397 105 L HN 0.029 nan 8.230 nan 0.000 0.410 106 Q N 0.460 120.242 119.800 -0.030 0.000 2.164 106 Q HA 0.101 4.441 4.340 -0.000 0.000 0.165 106 Q C 1.749 177.784 176.000 0.058 0.000 0.570 106 Q CA 0.804 56.622 55.803 0.025 0.000 0.759 106 Q CB 0.460 29.185 28.738 -0.022 0.000 1.059 106 Q HN 0.979 nan 8.270 nan 0.000 0.464 107 C N -0.088 119.240 119.300 0.046 0.000 2.446 107 C HA 0.361 4.821 4.460 -0.000 0.000 0.279 107 C C 1.705 176.760 174.990 0.109 0.000 1.366 107 C CA 0.545 59.603 59.018 0.066 0.000 1.763 107 C CB -1.012 26.756 27.740 0.047 0.000 1.929 107 C HN 0.880 nan 8.230 nan 0.000 0.509 108 G N -0.574 108.292 108.800 0.109 0.000 2.184 108 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.264 108 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.264 108 G C 0.373 175.359 174.900 0.144 0.000 0.975 108 G CA 0.490 45.660 45.100 0.116 0.000 0.642 108 G HN 0.559 nan 8.290 nan 0.000 0.536 109 F N 1.208 121.165 119.950 0.011 0.000 2.234 109 F HA -0.008 4.519 4.527 -0.000 0.000 0.299 109 F C 2.809 178.616 175.800 0.012 0.000 1.087 109 F CA 2.139 60.144 58.000 0.008 0.000 1.340 109 F CB -0.248 38.754 39.000 0.004 0.000 1.031 109 F HN 0.601 nan 8.300 nan 0.000 0.500 110 C N -1.950 117.413 119.300 0.105 0.000 2.618 110 C HA 0.124 4.584 4.460 -0.000 0.000 0.264 110 C C 2.413 177.417 174.990 0.022 0.000 1.334 110 C CA 0.569 59.614 59.018 0.044 0.000 1.731 110 C CB -1.596 26.202 27.740 0.097 0.000 1.852 110 C HN 0.353 nan 8.230 nan 0.000 0.566 111 T N 2.410 116.980 114.554 0.027 0.000 2.684 111 T HA -0.113 4.237 4.350 -0.000 0.000 0.267 111 T C 2.358 177.015 174.700 -0.071 0.000 1.036 111 T CA 2.343 64.459 62.100 0.026 0.000 1.148 111 T CB -0.615 68.273 68.868 0.033 0.000 0.863 111 T HN 0.791 nan 8.240 nan 0.000 0.436 112 A N 1.534 124.289 122.820 -0.110 0.000 1.883 112 A HA 0.032 4.352 4.320 -0.000 0.000 0.217 112 A C 2.673 180.194 177.584 -0.104 0.000 1.186 112 A CA 2.035 53.995 52.037 -0.128 0.000 0.624 112 A CB -1.465 17.447 19.000 -0.147 0.000 0.822 112 A HN 0.532 nan 8.150 nan 0.000 0.444 113 G N -1.252 107.498 108.800 -0.085 0.000 2.408 113 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.217 113 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.217 113 G C 1.523 176.417 174.900 -0.010 0.000 1.150 113 G CA 1.190 46.260 45.100 -0.050 0.000 0.776 113 G HN 0.328 nan 8.290 nan 0.000 0.542 114 M N 0.275 119.892 119.600 0.028 0.000 2.080 114 M HA 0.040 4.520 4.480 -0.000 0.000 0.260 114 M C 2.686 179.017 176.300 0.052 0.000 1.068 114 M CA 1.053 56.419 55.300 0.110 0.000 1.109 114 M CB -1.169 31.592 32.600 0.269 0.000 1.342 114 M HN 0.199 nan 8.290 nan 0.000 0.405 115 L N -0.377 120.784 121.223 -0.104 0.000 2.046 115 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 115 L C 2.752 179.566 176.870 -0.093 0.000 1.077 115 L CA 1.187 55.905 54.840 -0.202 0.000 0.747 115 L CB -0.951 40.919 42.059 -0.314 0.000 0.896 115 L HN 0.277 nan 8.230 nan 0.000 0.432 116 A N -0.297 122.481 122.820 -0.069 0.000 1.858 116 A HA -0.213 4.106 4.320 -0.000 0.000 0.216 116 A C 2.380 179.951 177.584 -0.022 0.000 1.190 116 A CA 2.460 54.469 52.037 -0.047 0.000 0.617 116 A CB -1.004 17.968 19.000 -0.046 0.000 0.827 116 A HN 0.380 nan 8.150 nan 0.000 0.443 117 T N 0.287 114.838 114.554 -0.005 0.000 2.746 117 T HA 0.004 4.354 4.350 -0.000 0.000 0.267 117 T C 2.213 176.925 174.700 0.020 0.000 1.039 117 T CA 1.554 63.659 62.100 0.009 0.000 1.142 117 T CB -0.470 68.410 68.868 0.019 0.000 0.866 117 T HN 0.600 nan 8.240 nan 0.000 0.444 118 A N 1.905 124.750 122.820 0.041 0.000 1.902 118 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 118 A C 2.385 179.987 177.584 0.030 0.000 1.181 118 A CA 1.399 53.473 52.037 0.062 0.000 0.623 118 A CB -0.499 18.581 19.000 0.135 0.000 0.818 118 A HN 0.405 nan 8.150 nan 0.000 0.443 119 R N -0.718 119.784 120.500 0.003 0.000 2.091 119 R HA -0.119 4.221 4.340 -0.000 0.000 0.238 119 R C 2.649 178.948 176.300 -0.001 0.000 1.136 119 R CA 1.508 57.604 56.100 -0.006 0.000 0.959 119 R CB -0.521 29.764 30.300 -0.024 0.000 0.856 119 R HN 0.562 nan 8.270 nan 0.000 0.437 120 S N 0.828 116.527 115.700 -0.003 0.000 2.370 120 S HA -0.126 4.344 4.470 -0.000 0.000 0.226 120 S C 1.972 176.573 174.600 0.001 0.000 1.033 120 S CA 1.107 59.306 58.200 -0.003 0.000 1.011 120 S CB -0.152 63.046 63.200 -0.004 0.000 0.852 120 S HN 0.212 nan 8.310 nan 0.000 0.457 121 I N 1.138 121.712 120.570 0.006 0.000 2.179 121 I HA -0.191 3.979 4.170 -0.000 0.000 0.242 121 I C 2.168 178.290 176.117 0.007 0.000 1.088 121 I CA 1.265 62.569 61.300 0.006 0.000 1.357 121 I CB -0.387 37.619 38.000 0.011 0.000 1.051 121 I HN 0.306 nan 8.210 nan 0.000 0.409 122 L N 0.412 121.642 121.223 0.011 0.000 2.275 122 L HA -0.148 4.192 4.340 -0.000 0.000 0.215 122 L C 2.763 179.637 176.870 0.006 0.000 1.119 122 L CA 0.886 55.733 54.840 0.011 0.000 0.790 122 L CB -0.674 41.396 42.059 0.018 0.000 0.919 122 L HN 0.239 nan 8.230 nan 0.000 0.443 123 A N -0.267 122.555 122.820 0.003 0.000 1.898 123 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 123 A C 2.347 179.931 177.584 0.001 0.000 1.181 123 A CA 1.701 53.739 52.037 0.001 0.000 0.620 123 A CB -0.331 18.669 19.000 -0.001 0.000 0.819 123 A HN 0.444 nan 8.150 nan 0.000 0.442 124 E N -0.906 119.295 120.200 0.000 0.000 2.170 124 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 124 E C -0.386 176.214 176.600 0.000 0.000 0.981 124 E CA 0.472 56.872 56.400 -0.000 0.000 0.830 124 E CB 0.100 29.799 29.700 -0.002 0.000 0.775 124 E HN 0.456 nan 8.360 nan 0.000 0.470 125 N N -0.207 118.494 118.700 0.001 0.000 2.571 125 N HA 0.180 4.919 4.740 -0.000 0.000 0.286 125 N C -2.478 173.034 175.510 0.004 0.000 1.138 125 N CA -1.809 51.242 53.050 0.001 0.000 0.859 125 N CB 1.869 40.355 38.487 -0.001 0.000 1.414 125 N HN -0.233 nan 8.380 nan 0.000 0.529 126 P HA 0.041 nan 4.420 nan 0.000 0.218 126 P C -0.376 176.929 177.300 0.007 0.000 1.149 126 P CA 0.940 64.044 63.100 0.007 0.000 0.817 126 P CB 0.394 32.098 31.700 0.007 0.000 0.785 127 A N -0.705 122.118 122.820 0.004 0.000 3.258 127 A HA 0.405 4.725 4.320 -0.000 0.000 0.318 127 A C -2.435 175.147 177.584 -0.002 0.000 0.990 127 A CA -1.307 50.731 52.037 0.002 0.000 0.885 127 A CB -0.065 18.937 19.000 0.002 0.000 1.090 127 A HN 0.025 nan 8.150 nan 0.000 0.479 128 P HA 0.211 nan 4.420 nan 0.000 0.274 128 P C 0.389 177.682 177.300 -0.011 0.000 1.237 128 P CA 0.197 63.293 63.100 -0.007 0.000 0.793 128 P CB 1.170 32.866 31.700 -0.006 0.000 0.977 129 S N 1.717 117.410 115.700 -0.012 0.000 2.614 129 S HA 0.201 4.671 4.470 -0.000 0.000 0.265 129 S C 1.387 175.975 174.600 -0.021 0.000 1.303 129 S CA -0.547 57.644 58.200 -0.015 0.000 1.000 129 S CB 0.800 63.992 63.200 -0.013 0.000 0.935 129 S HN 0.355 nan 8.310 nan 0.000 0.551 130 R N 0.481 120.967 120.500 -0.023 0.000 2.091 130 R HA -0.103 4.237 4.340 -0.000 0.000 0.238 130 R C 1.385 177.666 176.300 -0.031 0.000 1.136 130 R CA 1.813 57.895 56.100 -0.030 0.000 0.959 130 R CB -0.520 29.763 30.300 -0.029 0.000 0.856 130 R HN 0.677 nan 8.270 nan 0.000 0.437 131 D N 0.519 120.903 120.400 -0.026 0.000 2.117 131 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 131 D C 1.712 177.994 176.300 -0.030 0.000 0.987 131 D CA 1.197 55.180 54.000 -0.029 0.000 0.829 131 D CB -0.061 40.725 40.800 -0.023 0.000 0.961 131 D HN 0.332 nan 8.370 nan 0.000 0.460 132 E N -0.005 120.180 120.200 -0.025 0.000 2.077 132 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 132 E C 2.266 178.851 176.600 -0.026 0.000 0.989 132 E CA 0.561 56.948 56.400 -0.023 0.000 0.800 132 E CB 0.161 29.852 29.700 -0.016 0.000 0.746 132 E HN 0.080 nan 8.360 nan 0.000 0.452 133 V N 1.107 121.005 119.914 -0.027 0.000 2.307 133 V HA -0.250 3.870 4.120 -0.000 0.000 0.245 133 V C 2.224 178.293 176.094 -0.043 0.000 1.045 133 V CA 1.749 64.033 62.300 -0.027 0.000 1.024 133 V CB -0.460 31.347 31.823 -0.027 0.000 0.651 133 V HN 0.179 nan 8.190 nan 0.000 0.449 134 R N -0.173 120.293 120.500 -0.056 0.000 2.105 134 R HA -0.191 4.149 4.340 -0.000 0.000 0.239 134 R C 2.313 178.559 176.300 -0.090 0.000 1.135 134 R CA 1.756 57.803 56.100 -0.088 0.000 0.967 134 R CB -0.269 29.980 30.300 -0.086 0.000 0.861 134 R HN 0.650 nan 8.270 nan 0.000 0.442 135 E N -0.140 120.023 120.200 -0.062 0.000 2.028 135 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 135 E C 1.981 178.552 176.600 -0.049 0.000 0.988 135 E CA 1.446 57.813 56.400 -0.054 0.000 0.799 135 E CB 0.039 29.716 29.700 -0.038 0.000 0.755 135 E HN 0.094 nan 8.360 nan 0.000 0.447 136 V N 1.140 121.031 119.914 -0.037 0.000 2.548 136 V HA -0.176 3.944 4.120 -0.000 0.000 0.249 136 V C 1.970 178.047 176.094 -0.029 0.000 1.055 136 V CA 1.092 63.375 62.300 -0.027 0.000 1.065 136 V CB -0.232 31.582 31.823 -0.016 0.000 0.681 136 V HN 0.336 nan 8.190 nan 0.000 0.462 137 M N 0.692 120.269 119.600 -0.039 0.000 2.618 137 M HA 0.040 4.520 4.480 -0.000 0.000 0.240 137 M C 2.257 178.509 176.300 -0.080 0.000 1.123 137 M CA 0.952 56.231 55.300 -0.036 0.000 1.060 137 M CB -1.108 31.476 32.600 -0.026 0.000 1.535 137 M HN 0.607 nan 8.290 nan 0.000 0.507 138 S N -0.332 115.308 115.700 -0.100 0.000 2.537 138 S HA -0.038 4.432 4.470 -0.000 0.000 0.240 138 S C 1.687 176.241 174.600 -0.076 0.000 0.981 138 S CA 1.095 59.218 58.200 -0.128 0.000 0.948 138 S CB -0.783 62.353 63.200 -0.106 0.000 0.759 138 S HN 0.540 nan 8.310 nan 0.000 0.531 139 G N 0.502 109.278 108.800 -0.040 0.000 3.189 139 G HA2 0.302 4.261 3.960 -0.000 0.000 0.225 139 G HA3 0.302 4.261 3.960 -0.000 0.000 0.225 139 G C -0.189 174.716 174.900 0.009 0.000 1.159 139 G CA -0.681 44.410 45.100 -0.015 0.000 0.763 139 G HN 0.508 nan 8.290 nan 0.000 0.549 140 N N 0.337 119.051 118.700 0.023 0.000 2.443 140 N HA 0.499 5.239 4.740 -0.000 0.000 0.269 140 N C -0.704 174.897 175.510 0.153 0.000 0.985 140 N CA -0.414 52.680 53.050 0.073 0.000 0.921 140 N CB 2.198 40.736 38.487 0.084 0.000 1.195 140 N HN -0.037 nan 8.380 nan 0.000 0.492 141 L N 1.267 122.583 121.223 0.155 0.000 2.312 141 L HA 0.570 4.910 4.340 -0.000 0.000 0.281 141 L C -0.240 176.745 176.870 0.191 0.000 1.070 141 L CA -0.776 54.199 54.840 0.224 0.000 0.805 141 L CB 1.099 43.245 42.059 0.146 0.000 1.174 141 L HN 0.515 nan 8.230 nan 0.000 0.434 142 C N 3.259 122.642 119.300 0.139 0.000 2.431 142 C HA 0.487 4.947 4.460 -0.000 0.000 0.321 142 C C 0.905 175.775 174.990 -0.199 0.000 1.202 142 C CA -0.621 58.339 59.018 -0.096 0.000 1.398 142 C CB 1.597 29.165 27.740 -0.287 0.000 2.047 142 C HN 0.979 nan 8.230 nan 0.000 0.465 143 R N 2.628 123.068 120.500 -0.101 0.000 2.312 143 R HA 0.297 4.637 4.340 -0.000 0.000 0.205 143 R C 1.223 177.455 176.300 -0.113 0.000 0.904 143 R CA 1.250 57.297 56.100 -0.089 0.000 1.052 143 R CB -0.635 29.645 30.300 -0.033 0.000 1.014 143 R HN 0.868 nan 8.270 nan 0.000 0.503 144 C N -1.722 117.497 119.300 -0.135 0.000 2.520 144 C HA 0.149 4.609 4.460 -0.000 0.000 0.291 144 C C 2.355 177.250 174.990 -0.159 0.000 1.364 144 C CA 0.844 59.792 59.018 -0.117 0.000 1.781 144 C CB -0.025 27.666 27.740 -0.081 0.000 2.171 144 C HN 0.647 nan 8.230 nan 0.000 0.516 145 T N -2.061 112.351 114.554 -0.237 0.000 3.054 145 T HA 0.287 4.637 4.350 -0.000 0.000 0.259 145 T C 1.605 176.166 174.700 -0.232 0.000 1.092 145 T CA 1.601 63.552 62.100 -0.249 0.000 1.121 145 T CB -0.216 68.488 68.868 -0.273 0.000 0.912 145 T HN 1.010 nan 8.240 nan 0.000 0.489 146 G N 0.454 109.056 108.800 -0.330 0.000 2.159 146 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.256 146 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.256 146 G C 0.611 175.479 174.900 -0.054 0.000 0.977 146 G CA 0.396 45.387 45.100 -0.182 0.000 0.652 146 G HN 0.610 nan 8.290 nan 0.000 0.531 147 Y N -1.809 118.458 120.300 -0.056 0.000 3.681 147 Y HA -0.365 4.185 4.550 -0.000 0.000 0.406 147 Y C 1.882 177.730 175.900 -0.086 0.000 1.163 147 Y CA 2.599 60.659 58.100 -0.068 0.000 2.338 147 Y CB -1.672 36.761 38.460 -0.046 0.000 0.885 147 Y HN 0.582 nan 8.280 nan 0.000 0.491 148 E N 0.724 120.968 120.200 0.075 0.000 2.097 148 E HA -0.271 4.079 4.350 -0.000 0.000 0.196 148 E C 1.959 178.536 176.600 -0.038 0.000 1.000 148 E CA 2.510 58.921 56.400 0.018 0.000 0.804 148 E CB -0.104 29.605 29.700 0.015 0.000 0.740 148 E HN 0.727 nan 8.360 nan 0.000 0.454 149 T N -1.258 113.258 114.554 -0.064 0.000 2.995 149 T HA -0.042 4.308 4.350 -0.000 0.000 0.269 149 T C 1.903 176.464 174.700 -0.230 0.000 1.091 149 T CA 0.840 62.880 62.100 -0.099 0.000 1.128 149 T CB -0.243 68.585 68.868 -0.067 0.000 0.891 149 T HN 0.165 nan 8.240 nan 0.000 0.492 150 I N 0.639 121.062 120.570 -0.244 0.000 2.353 150 I HA -0.054 4.116 4.170 -0.000 0.000 0.248 150 I C 2.208 178.153 176.117 -0.286 0.000 1.119 150 I CA 0.719 61.779 61.300 -0.399 0.000 1.417 150 I CB -0.254 37.623 38.000 -0.204 0.000 1.078 150 I HN 0.161 nan 8.210 nan 0.000 0.421 151 I N 0.707 121.186 120.570 -0.152 0.000 2.252 151 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 151 I C 2.105 178.116 176.117 -0.178 0.000 1.102 151 I CA 1.569 62.799 61.300 -0.117 0.000 1.385 151 I CB -1.376 36.585 38.000 -0.066 0.000 1.064 151 I HN 0.238 nan 8.210 nan 0.000 0.414 152 D N 1.380 121.643 120.400 -0.228 0.000 2.104 152 D HA -0.134 4.506 4.640 -0.000 0.000 0.194 152 D C 2.308 178.216 176.300 -0.653 0.000 0.994 152 D CA 1.715 55.500 54.000 -0.359 0.000 0.830 152 D CB -0.153 40.469 40.800 -0.297 0.000 0.959 152 D HN 0.305 nan 8.370 nan 0.000 0.452 153 A N 0.718 123.161 122.820 -0.629 0.000 1.877 153 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 153 A C 2.384 179.851 177.584 -0.196 0.000 1.186 153 A CA 1.045 52.789 52.037 -0.488 0.000 0.620 153 A CB -0.769 17.945 19.000 -0.476 0.000 0.822 153 A HN 0.221 nan 8.150 nan 0.000 0.443 154 I N 0.251 120.737 120.570 -0.141 0.000 2.394 154 I HA -0.166 4.004 4.170 -0.000 0.000 0.251 154 I C 2.201 178.299 176.117 -0.031 0.000 1.136 154 I CA 1.656 62.952 61.300 -0.007 0.000 1.425 154 I CB -0.293 37.718 38.000 0.017 0.000 1.079 154 I HN 0.508 nan 8.210 nan 0.000 0.425 155 T N -3.066 111.436 114.554 -0.086 0.000 3.122 155 T HA 0.037 4.387 4.350 -0.000 0.000 0.250 155 T C 0.653 175.322 174.700 -0.052 0.000 1.067 155 T CA -0.432 61.633 62.100 -0.059 0.000 0.966 155 T CB -0.427 68.403 68.868 -0.062 0.000 1.002 155 T HN 0.194 nan 8.240 nan 0.000 0.542 156 D N 3.221 123.579 120.400 -0.069 0.000 2.455 156 D HA 0.019 4.659 4.640 -0.000 0.000 0.241 156 D C -1.010 175.311 176.300 0.034 0.000 1.138 156 D CA -1.387 52.614 54.000 0.002 0.000 0.877 156 D CB 1.709 42.552 40.800 0.072 0.000 1.187 156 D HN 0.076 nan 8.370 nan 0.000 0.451 157 P HA -0.155 nan 4.420 nan 0.000 0.219 157 P C 0.964 178.288 177.300 0.040 0.000 1.146 157 P CA 0.957 64.079 63.100 0.036 0.000 0.808 157 P CB 0.136 31.857 31.700 0.035 0.000 0.779 158 A N -0.170 122.683 122.820 0.054 0.000 1.968 158 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 158 A C 2.430 180.043 177.584 0.049 0.000 1.169 158 A CA 1.275 53.342 52.037 0.051 0.000 0.638 158 A CB -1.423 17.613 19.000 0.061 0.000 0.812 158 A HN 0.075 nan 8.150 nan 0.000 0.446 159 V N -0.240 119.708 119.914 0.056 0.000 2.379 159 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 159 V C 3.043 179.159 176.094 0.035 0.000 1.044 159 V CA 1.758 64.089 62.300 0.052 0.000 1.036 159 V CB -1.113 30.747 31.823 0.062 0.000 0.664 159 V HN 0.586 nan 8.190 nan 0.000 0.453 160 A N 0.183 123.020 122.820 0.028 0.000 1.902 160 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 160 A C 2.188 179.783 177.584 0.019 0.000 1.181 160 A CA 2.160 54.209 52.037 0.020 0.000 0.623 160 A CB -0.512 18.497 19.000 0.016 0.000 0.818 160 A HN 0.576 nan 8.150 nan 0.000 0.443 161 E N 0.416 120.629 120.200 0.021 0.000 2.051 161 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 161 E C 1.984 178.594 176.600 0.017 0.000 0.991 161 E CA 1.794 58.205 56.400 0.018 0.000 0.799 161 E CB -0.536 29.176 29.700 0.020 0.000 0.748 161 E HN 0.450 nan 8.360 nan 0.000 0.449 162 A N 0.813 123.646 122.820 0.021 0.000 1.933 162 A HA -0.027 4.293 4.320 -0.000 0.000 0.218 162 A C 2.457 180.049 177.584 0.014 0.000 1.175 162 A CA 2.092 54.140 52.037 0.018 0.000 0.628 162 A CB -1.050 17.963 19.000 0.023 0.000 0.814 162 A HN 0.411 nan 8.150 nan 0.000 0.444 163 A N -0.049 122.780 122.820 0.016 0.000 1.902 163 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 163 A C 2.227 179.817 177.584 0.009 0.000 1.181 163 A CA 1.556 53.600 52.037 0.012 0.000 0.623 163 A CB -0.491 18.517 19.000 0.014 0.000 0.818 163 A HN 0.552 nan 8.150 nan 0.000 0.443 164 R N -0.691 119.815 120.500 0.009 0.000 2.120 164 R HA -0.048 4.292 4.340 -0.000 0.000 0.234 164 R C 1.685 177.989 176.300 0.006 0.000 1.123 164 R CA 1.238 57.342 56.100 0.007 0.000 0.975 164 R CB -0.211 30.093 30.300 0.008 0.000 0.866 164 R HN 0.444 nan 8.270 nan 0.000 0.446 165 R N 0.076 120.581 120.500 0.007 0.000 2.320 165 R HA 0.082 4.422 4.340 -0.000 0.000 0.211 165 R C 0.616 176.919 176.300 0.005 0.000 0.931 165 R CA 0.511 56.615 56.100 0.006 0.000 1.071 165 R CB 0.497 30.801 30.300 0.007 0.000 1.025 165 R HN 0.314 nan 8.270 nan 0.000 0.495 166 G N 2.772 111.575 108.800 0.004 0.000 2.273 166 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.280 166 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.280 166 G C 0.089 174.990 174.900 0.002 0.000 1.047 166 G CA 0.704 45.806 45.100 0.003 0.000 0.869 166 G HN 0.654 nan 8.290 nan 0.000 0.502 167 E N -1.414 118.788 120.200 0.003 0.000 3.157 167 E HA 0.522 4.872 4.350 -0.000 0.000 0.203 167 E C 0.327 176.929 176.600 0.002 0.000 0.982 167 E CA -0.686 55.715 56.400 0.002 0.000 1.217 167 E CB 1.037 30.740 29.700 0.004 0.000 1.123 167 E HN 0.253 nan 8.360 nan 0.000 0.457 168 V N 0.000 119.914 119.914 0.001 0.000 2.409 168 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 168 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 168 V CB 0.000 31.828 31.823 0.008 0.000 1.184 168 V HN 0.000 nan 8.190 nan 0.000 0.556