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 2qww_1_B DATA FIRST_RESID 3 DATA SEQUENCE GINTDTENIS ELLKTYWSIQ RISAGYADQN AASLGLTIQQ LAXINVIYST DATA SEQUENCE PGISVADLTK RLIITGSSAA ANVDGLISLG LVVKLNKTXX XXXXDLTLKL DATA SEQUENCE SKKGEDLSKR STANAFXYKA XXKVFENLTE NEIEELIRLN KKVETLLKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 3 G C 0.000 174.896 174.900 -0.006 0.000 0.946 3 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 4 I N -0.194 120.372 120.570 -0.007 0.000 2.439 4 I HA 0.060 4.226 4.170 -0.007 0.000 0.251 4 I C 0.710 176.823 176.117 -0.007 0.000 1.139 4 I CA 0.218 61.514 61.300 -0.006 0.000 1.438 4 I CB -0.383 37.613 38.000 -0.006 0.000 1.085 4 I HN 0.339 nan 8.210 nan 0.000 0.427 5 N N 2.879 121.575 118.700 -0.008 0.000 2.467 5 N HA 0.117 4.853 4.740 -0.007 0.000 0.262 5 N C 0.255 175.760 175.510 -0.007 0.000 1.234 5 N CA 0.078 53.123 53.050 -0.008 0.000 0.952 5 N CB 0.058 38.539 38.487 -0.011 0.000 1.158 5 N HN 0.323 nan 8.380 nan 0.000 0.463 6 T N -2.673 111.877 114.554 -0.007 0.000 2.788 6 T HA 0.130 4.476 4.350 -0.007 0.000 0.287 6 T C 0.386 175.082 174.700 -0.006 0.000 1.007 6 T CA -0.357 61.740 62.100 -0.006 0.000 1.005 6 T CB 0.409 69.274 68.868 -0.005 0.000 1.012 6 T HN 0.319 nan 8.240 nan 0.000 0.530 7 D N 0.632 121.030 120.400 -0.003 0.000 2.149 7 D HA -0.045 4.591 4.640 -0.007 0.000 0.198 7 D C 2.233 178.531 176.300 -0.002 0.000 0.990 7 D CA 1.500 55.499 54.000 -0.002 0.000 0.839 7 D CB -0.662 40.139 40.800 0.001 0.000 0.948 7 D HN 0.714 nan 8.370 nan 0.000 0.460 8 T N 0.524 115.076 114.554 -0.003 0.000 2.737 8 T HA -0.112 4.234 4.350 -0.007 0.000 0.265 8 T C 1.766 176.461 174.700 -0.008 0.000 1.038 8 T CA 1.097 63.194 62.100 -0.004 0.000 1.144 8 T CB -0.235 68.630 68.868 -0.005 0.000 0.866 8 T HN 0.276 nan 8.240 nan 0.000 0.434 9 E N 1.018 121.212 120.200 -0.010 0.000 2.110 9 E HA -0.107 4.239 4.350 -0.007 0.000 0.193 9 E C 2.310 178.900 176.600 -0.016 0.000 0.988 9 E CA 0.700 57.092 56.400 -0.014 0.000 0.804 9 E CB -0.093 29.600 29.700 -0.013 0.000 0.745 9 E HN 0.302 nan 8.360 nan 0.000 0.458 10 N N 0.793 119.484 118.700 -0.015 0.000 2.120 10 N HA -0.114 4.622 4.740 -0.007 0.000 0.188 10 N C 1.879 177.375 175.510 -0.022 0.000 1.024 10 N CA 0.891 53.929 53.050 -0.020 0.000 0.852 10 N CB -0.114 38.364 38.487 -0.016 0.000 1.003 10 N HN 0.173 nan 8.380 nan 0.000 0.424 11 I N 0.747 121.311 120.570 -0.011 0.000 2.179 11 I HA -0.244 3.922 4.170 -0.007 0.000 0.242 11 I C 2.112 178.226 176.117 -0.005 0.000 1.088 11 I CA 0.820 62.119 61.300 -0.001 0.000 1.357 11 I CB -0.201 37.806 38.000 0.011 0.000 1.051 11 I HN 0.028 nan 8.210 nan 0.000 0.409 12 S N 0.189 115.882 115.700 -0.011 0.000 2.359 12 S HA -0.213 4.253 4.470 -0.007 0.000 0.224 12 S C 2.120 176.707 174.600 -0.023 0.000 1.035 12 S CA 1.736 59.925 58.200 -0.017 0.000 1.018 12 S CB -0.323 62.863 63.200 -0.024 0.000 0.876 12 S HN 0.429 nan 8.310 nan 0.000 0.448 13 E N 0.830 121.012 120.200 -0.030 0.000 2.077 13 E HA -0.084 4.262 4.350 -0.007 0.000 0.193 13 E C 2.051 178.611 176.600 -0.066 0.000 0.989 13 E CA 0.972 57.349 56.400 -0.038 0.000 0.800 13 E CB -0.766 28.911 29.700 -0.038 0.000 0.746 13 E HN 0.464 nan 8.360 nan 0.000 0.452 14 L N 0.273 121.440 121.223 -0.095 0.000 2.056 14 L HA -0.004 4.332 4.340 -0.007 0.000 0.207 14 L C 2.276 179.037 176.870 -0.183 0.000 1.078 14 L CA 1.671 56.382 54.840 -0.215 0.000 0.749 14 L CB -0.486 41.456 42.059 -0.195 0.000 0.901 14 L HN 0.206 nan 8.230 nan 0.000 0.433 15 L N -0.401 120.819 121.223 -0.005 0.000 2.093 15 L HA -0.185 4.151 4.340 -0.007 0.000 0.208 15 L C 2.942 179.901 176.870 0.149 0.000 1.085 15 L CA 1.533 56.449 54.840 0.127 0.000 0.755 15 L CB -1.146 40.974 42.059 0.102 0.000 0.904 15 L HN 0.318 nan 8.230 nan 0.000 0.435 16 K N 0.112 120.554 120.400 0.070 0.000 2.057 16 K HA -0.161 4.155 4.320 -0.007 0.000 0.207 16 K C 2.018 178.733 176.600 0.192 0.000 1.049 16 K CA 2.117 58.468 56.287 0.107 0.000 0.931 16 K CB -1.624 30.894 32.500 0.029 0.000 0.714 16 K HN 0.316 nan 8.250 nan 0.000 0.440 17 T N 0.034 114.632 114.554 0.073 0.000 2.674 17 T HA -0.100 4.246 4.350 -0.007 0.000 0.265 17 T C 1.935 176.714 174.700 0.133 0.000 1.039 17 T CA 1.544 63.671 62.100 0.046 0.000 1.150 17 T CB -0.431 68.384 68.868 -0.088 0.000 0.864 17 T HN 0.498 nan 8.240 nan 0.000 0.427 18 Y N -0.272 120.099 120.300 0.118 0.000 2.165 18 Y HA -0.115 4.431 4.550 -0.007 0.000 0.286 18 Y C 2.211 178.191 175.900 0.132 0.000 1.155 18 Y CA 0.293 58.455 58.100 0.103 0.000 1.164 18 Y CB -0.952 37.564 38.460 0.094 0.000 0.978 18 Y HN 0.366 nan 8.280 nan 0.000 0.513 19 W N 0.050 121.454 121.300 0.173 0.000 2.363 19 W HA -0.217 4.439 4.660 -0.007 0.000 0.296 19 W C 2.771 179.332 176.519 0.069 0.000 1.212 19 W CA 2.204 59.606 57.345 0.095 0.000 1.260 19 W CB -0.464 29.036 29.460 0.067 0.000 1.131 19 W HN -0.043 nan 8.180 nan 0.000 0.530 20 S N 0.124 115.977 115.700 0.255 0.000 2.368 20 S HA -0.194 4.272 4.470 -0.007 0.000 0.224 20 S C 1.861 176.428 174.600 -0.055 0.000 1.029 20 S CA 1.750 59.986 58.200 0.060 0.000 0.988 20 S CB -0.503 62.810 63.200 0.189 0.000 0.838 20 S HN 0.302 nan 8.310 nan 0.000 0.462 21 I N 1.503 122.093 120.570 0.033 0.000 2.163 21 I HA -0.216 3.950 4.170 -0.007 0.000 0.243 21 I C 3.218 179.316 176.117 -0.032 0.000 1.085 21 I CA 1.781 63.101 61.300 0.033 0.000 1.347 21 I CB -0.856 37.209 38.000 0.108 0.000 1.044 21 I HN 0.472 nan 8.210 nan 0.000 0.408 22 Q N 0.963 120.718 119.800 -0.074 0.000 2.124 22 Q HA -0.267 4.069 4.340 -0.007 0.000 0.202 22 Q C 2.263 178.121 176.000 -0.237 0.000 0.977 22 Q CA 1.980 57.703 55.803 -0.134 0.000 0.850 22 Q CB -1.009 27.651 28.738 -0.130 0.000 0.901 22 Q HN 0.555 nan 8.270 nan 0.000 0.429 23 R N -0.353 119.896 120.500 -0.418 0.000 2.081 23 R HA -0.033 4.303 4.340 -0.007 0.000 0.235 23 R C 2.306 178.452 176.300 -0.256 0.000 1.131 23 R CA 1.635 57.462 56.100 -0.455 0.000 0.960 23 R CB -0.414 29.435 30.300 -0.753 0.000 0.856 23 R HN 0.575 nan 8.270 nan 0.000 0.436 24 I N 0.461 120.925 120.570 -0.177 0.000 2.252 24 I HA -0.227 3.939 4.170 -0.007 0.000 0.245 24 I C 2.189 178.280 176.117 -0.044 0.000 1.102 24 I CA 1.242 62.476 61.300 -0.110 0.000 1.385 24 I CB -0.172 37.825 38.000 -0.006 0.000 1.064 24 I HN 0.164 nan 8.210 nan 0.000 0.414 25 S N 0.877 116.593 115.700 0.026 0.000 2.400 25 S HA -0.169 4.297 4.470 -0.007 0.000 0.232 25 S C 2.241 176.860 174.600 0.031 0.000 1.025 25 S CA 1.261 59.518 58.200 0.096 0.000 0.993 25 S CB -0.369 62.848 63.200 0.029 0.000 0.808 25 S HN 0.551 nan 8.310 nan 0.000 0.478 26 A N 1.512 124.294 122.820 -0.064 0.000 1.933 26 A HA 0.093 4.409 4.320 -0.007 0.000 0.218 26 A C 2.313 179.833 177.584 -0.105 0.000 1.175 26 A CA 1.609 53.597 52.037 -0.082 0.000 0.628 26 A CB -1.299 17.629 19.000 -0.120 0.000 0.814 26 A HN 0.517 nan 8.150 nan 0.000 0.444 27 G N -1.539 107.151 108.800 -0.183 0.000 2.418 27 G HA2 -0.190 3.766 3.960 -0.007 0.000 0.217 27 G HA3 -0.190 3.766 3.960 -0.007 0.000 0.217 27 G C 1.405 176.134 174.900 -0.285 0.000 1.158 27 G CA 1.161 46.092 45.100 -0.281 0.000 0.771 27 G HN 0.538 nan 8.290 nan 0.000 0.545 28 Y N 1.158 121.415 120.300 -0.071 0.000 2.373 28 Y HA 0.187 4.734 4.550 -0.004 0.000 0.293 28 Y C 3.003 178.885 175.900 -0.031 0.000 1.129 28 Y CA 0.327 58.401 58.100 -0.044 0.000 1.226 28 Y CB -0.360 38.113 38.460 0.021 0.000 1.000 28 Y HN 0.264 nan 8.280 nan 0.000 0.549 29 A N -0.038 122.839 122.820 0.095 0.000 1.929 29 A HA -0.142 4.174 4.320 -0.007 0.000 0.216 29 A C 1.829 179.411 177.584 -0.003 0.000 1.176 29 A CA 1.763 53.832 52.037 0.052 0.000 0.628 29 A CB -0.540 18.473 19.000 0.021 0.000 0.816 29 A HN 0.296 nan 8.150 nan 0.000 0.444 30 D N -0.096 120.270 120.400 -0.057 0.000 2.084 30 D HA -0.161 4.475 4.640 -0.007 0.000 0.194 30 D C 2.179 178.402 176.300 -0.128 0.000 0.990 30 D CA 1.569 55.516 54.000 -0.089 0.000 0.826 30 D CB -0.520 40.209 40.800 -0.117 0.000 0.971 30 D HN 0.596 nan 8.370 nan 0.000 0.453 31 Q N 0.014 119.680 119.800 -0.222 0.000 2.096 31 Q HA -0.176 4.160 4.340 -0.007 0.000 0.204 31 Q C 1.893 177.676 176.000 -0.362 0.000 0.982 31 Q CA 1.154 56.683 55.803 -0.456 0.000 0.850 31 Q CB -0.147 28.078 28.738 -0.856 0.000 0.901 31 Q HN 0.168 nan 8.270 nan 0.000 0.422 32 N N 0.310 118.975 118.700 -0.058 0.000 2.188 32 N HA -0.121 4.615 4.740 -0.007 0.000 0.184 32 N C 1.486 177.055 175.510 0.098 0.000 1.018 32 N CA 1.389 54.564 53.050 0.209 0.000 0.858 32 N CB -0.141 38.492 38.487 0.244 0.000 0.989 32 N HN 0.253 nan 8.380 nan 0.000 0.426 33 A N 0.380 123.216 122.820 0.026 0.000 1.873 33 A HA 0.087 4.403 4.320 -0.007 0.000 0.215 33 A C 2.351 179.937 177.584 0.003 0.000 1.186 33 A CA 1.857 53.901 52.037 0.011 0.000 0.616 33 A CB -1.263 17.732 19.000 -0.008 0.000 0.823 33 A HN 0.390 nan 8.150 nan 0.000 0.442 34 A N 0.439 123.242 122.820 -0.028 0.000 1.940 34 A HA -0.139 4.177 4.320 -0.007 0.000 0.219 34 A C 2.481 180.068 177.584 0.005 0.000 1.176 34 A CA 2.471 54.488 52.037 -0.033 0.000 0.631 34 A CB -1.042 17.908 19.000 -0.082 0.000 0.814 34 A HN 1.102 nan 8.150 nan 0.000 0.446 35 S N -0.419 115.309 115.700 0.046 0.000 2.474 35 S HA 0.003 4.469 4.470 -0.007 0.000 0.235 35 S C 1.495 176.143 174.600 0.081 0.000 0.997 35 S CA 1.341 59.611 58.200 0.118 0.000 0.949 35 S CB -0.499 62.882 63.200 0.301 0.000 0.766 35 S HN 0.453 nan 8.310 nan 0.000 0.517 36 L N 0.417 121.674 121.223 0.057 0.000 2.585 36 L HA 0.412 4.748 4.340 -0.007 0.000 0.226 36 L C 1.801 178.684 176.870 0.021 0.000 1.113 36 L CA 0.341 55.202 54.840 0.035 0.000 0.876 36 L CB -0.294 41.782 42.059 0.029 0.000 1.072 36 L HN 0.542 nan 8.230 nan 0.000 0.468 37 G N 0.424 109.235 108.800 0.018 0.000 2.141 37 G HA2 -0.210 3.746 3.960 -0.007 0.000 0.231 37 G HA3 -0.210 3.746 3.960 -0.007 0.000 0.231 37 G C -0.058 174.844 174.900 0.003 0.000 0.984 37 G CA -0.226 44.879 45.100 0.009 0.000 0.660 37 G HN 0.172 nan 8.290 nan 0.000 0.525 38 L N 0.651 121.875 121.223 0.002 0.000 2.303 38 L HA 0.770 5.105 4.340 -0.007 0.000 0.266 38 L C 1.149 178.014 176.870 -0.008 0.000 1.011 38 L CA -0.633 54.206 54.840 -0.001 0.000 0.818 38 L CB 1.920 43.981 42.059 0.003 0.000 1.326 38 L HN 0.302 nan 8.230 nan 0.000 0.435 39 T N -2.474 112.074 114.554 -0.009 0.000 2.847 39 T HA 0.236 4.582 4.350 -0.007 0.000 0.279 39 T C 0.911 175.603 174.700 -0.012 0.000 0.984 39 T CA -0.517 61.575 62.100 -0.014 0.000 0.988 39 T CB 1.422 70.283 68.868 -0.012 0.000 1.040 39 T HN 0.443 nan 8.240 nan 0.000 0.528 40 I N 1.026 121.586 120.570 -0.017 0.000 2.286 40 I HA -0.093 4.073 4.170 -0.007 0.000 0.248 40 I C 2.476 178.589 176.117 -0.007 0.000 1.115 40 I CA 1.562 62.854 61.300 -0.013 0.000 1.392 40 I CB -0.609 37.378 38.000 -0.021 0.000 1.065 40 I HN 0.698 nan 8.210 nan 0.000 0.418 41 Q N -0.133 119.663 119.800 -0.006 0.000 2.084 41 Q HA -0.214 4.122 4.340 -0.007 0.000 0.202 41 Q C 2.245 178.246 176.000 0.002 0.000 0.978 41 Q CA 1.717 57.519 55.803 -0.001 0.000 0.844 41 Q CB -0.368 28.369 28.738 -0.002 0.000 0.898 41 Q HN 0.570 nan 8.270 nan 0.000 0.426 42 Q N -0.403 119.398 119.800 0.001 0.000 2.124 42 Q HA -0.145 4.191 4.340 -0.007 0.000 0.202 42 Q C 1.889 177.894 176.000 0.007 0.000 0.977 42 Q CA 0.967 56.773 55.803 0.005 0.000 0.850 42 Q CB -0.135 28.605 28.738 0.003 0.000 0.901 42 Q HN 0.269 nan 8.270 nan 0.000 0.429 43 L N 0.516 121.741 121.223 0.004 0.000 2.056 43 L HA 0.041 4.377 4.340 -0.007 0.000 0.207 43 L C 0.973 177.846 176.870 0.006 0.000 1.078 43 L CA 1.138 55.980 54.840 0.003 0.000 0.749 43 L CB -0.919 41.140 42.059 0.001 0.000 0.901 43 L HN 0.050 nan 8.230 nan 0.000 0.433 47 N N 1.905 120.637 118.700 0.053 0.000 2.142 47 N HA -0.045 4.691 4.740 -0.007 0.000 0.186 47 N C 1.869 177.445 175.510 0.111 0.000 1.023 47 N CA 1.420 54.510 53.050 0.067 0.000 0.852 47 N CB -0.058 38.441 38.487 0.019 0.000 0.998 47 N HN 0.168 nan 8.380 nan 0.000 0.424 48 V N 1.681 121.640 119.914 0.074 0.000 2.295 48 V HA -0.162 3.954 4.120 -0.007 0.000 0.246 48 V C 2.191 178.329 176.094 0.072 0.000 1.049 48 V CA 1.211 63.550 62.300 0.064 0.000 1.024 48 V CB -0.402 31.445 31.823 0.040 0.000 0.648 48 V HN 0.232 nan 8.190 nan 0.000 0.447 49 I N -1.250 119.365 120.570 0.075 0.000 2.361 49 I HA -0.269 3.897 4.170 -0.007 0.000 0.251 49 I C 2.388 178.551 176.117 0.075 0.000 1.133 49 I CA 1.774 63.111 61.300 0.061 0.000 1.413 49 I CB -0.442 37.590 38.000 0.054 0.000 1.073 49 I HN 0.341 nan 8.210 nan 0.000 0.424 50 Y N 1.898 122.200 120.300 0.004 0.000 2.145 50 Y HA -0.341 4.205 4.550 -0.006 0.000 0.286 50 Y C 2.926 178.828 175.900 0.003 0.000 1.145 50 Y CA 1.977 60.079 58.100 0.004 0.000 1.148 50 Y CB -0.274 38.189 38.460 0.005 0.000 0.981 50 Y HN 0.251 nan 8.280 nan 0.000 0.507 51 S N -2.098 113.674 115.700 0.121 0.000 2.406 51 S HA -0.053 4.413 4.470 -0.007 0.000 0.228 51 S C 0.895 175.480 174.600 -0.026 0.000 1.020 51 S CA 1.171 59.398 58.200 0.043 0.000 0.965 51 S CB -0.586 62.666 63.200 0.087 0.000 0.798 51 S HN 0.329 nan 8.310 nan 0.000 0.488 52 T N 3.931 118.475 114.554 -0.017 0.000 3.401 52 T HA 0.409 4.755 4.350 -0.007 0.000 0.341 52 T C -3.043 171.639 174.700 -0.031 0.000 1.674 52 T CA -1.397 60.690 62.100 -0.022 0.000 1.600 52 T CB 1.235 70.103 68.868 -0.001 0.000 0.974 52 T HN 0.260 nan 8.240 nan 0.000 0.672 53 P HA 0.266 nan 4.420 nan 0.000 0.268 53 P C 1.121 178.401 177.300 -0.033 0.000 1.204 53 P CA 0.789 63.857 63.100 -0.054 0.000 0.768 53 P CB 0.556 32.206 31.700 -0.083 0.000 0.842 54 G N 2.762 111.549 108.800 -0.021 0.000 2.176 54 G HA2 -0.279 3.677 3.960 -0.007 0.000 0.253 54 G HA3 -0.279 3.677 3.960 -0.007 0.000 0.253 54 G C 0.221 175.115 174.900 -0.009 0.000 0.979 54 G CA -0.118 44.974 45.100 -0.014 0.000 0.641 54 G HN 0.630 nan 8.290 nan 0.000 0.530 55 I N 2.451 123.017 120.570 -0.007 0.000 2.815 55 I HA 0.360 4.526 4.170 -0.007 0.000 0.291 55 I C 1.272 177.390 176.117 0.001 0.000 1.209 55 I CA 0.487 61.786 61.300 -0.002 0.000 1.431 55 I CB 0.647 38.648 38.000 0.003 0.000 1.351 55 I HN 0.504 nan 8.210 nan 0.000 0.585 56 S N 5.442 121.142 115.700 0.001 0.000 2.632 56 S HA 0.204 4.670 4.470 -0.007 0.000 0.267 56 S C 0.935 175.537 174.600 0.004 0.000 1.276 56 S CA -0.839 57.362 58.200 0.002 0.000 0.998 56 S CB 1.788 64.989 63.200 0.002 0.000 0.953 56 S HN 0.531 nan 8.310 nan 0.000 0.547 57 V N 1.900 121.817 119.914 0.004 0.000 2.427 57 V HA -0.110 4.006 4.120 -0.007 0.000 0.248 57 V C 2.944 179.041 176.094 0.005 0.000 1.051 57 V CA 2.138 64.442 62.300 0.006 0.000 1.048 57 V CB -1.753 30.073 31.823 0.005 0.000 0.666 57 V HN 1.014 nan 8.190 nan 0.000 0.456 58 A N 0.030 122.853 122.820 0.004 0.000 1.908 58 A HA -0.270 4.046 4.320 -0.007 0.000 0.218 58 A C 2.008 179.595 177.584 0.005 0.000 1.181 58 A CA 2.192 54.232 52.037 0.004 0.000 0.627 58 A CB -0.532 18.470 19.000 0.003 0.000 0.818 58 A HN 0.559 nan 8.150 nan 0.000 0.445 59 D N -0.802 119.601 120.400 0.005 0.000 2.194 59 D HA -0.042 4.594 4.640 -0.007 0.000 0.204 59 D C 1.846 178.151 176.300 0.008 0.000 0.964 59 D CA 0.833 54.836 54.000 0.006 0.000 0.846 59 D CB -0.253 40.550 40.800 0.005 0.000 0.962 59 D HN 0.344 nan 8.370 nan 0.000 0.490 60 L N 1.418 122.646 121.223 0.008 0.000 2.017 60 L HA -0.174 4.162 4.340 -0.007 0.000 0.208 60 L C 2.482 179.358 176.870 0.010 0.000 1.073 60 L CA 2.099 56.945 54.840 0.011 0.000 0.745 60 L CB -1.211 40.855 42.059 0.011 0.000 0.894 60 L HN 0.095 nan 8.230 nan 0.000 0.432 61 T N -2.771 111.788 114.554 0.009 0.000 2.652 61 T HA -0.278 4.068 4.350 -0.007 0.000 0.267 61 T C 1.930 176.634 174.700 0.008 0.000 1.039 61 T CA 1.802 63.907 62.100 0.008 0.000 1.153 61 T CB -0.591 68.281 68.868 0.007 0.000 0.863 61 T HN 0.353 nan 8.240 nan 0.000 0.428 62 K N 0.658 121.062 120.400 0.008 0.000 2.097 62 K HA 0.020 4.336 4.320 -0.007 0.000 0.206 62 K C 2.653 179.258 176.600 0.009 0.000 1.049 62 K CA 1.212 57.503 56.287 0.008 0.000 0.933 62 K CB -0.187 32.317 32.500 0.007 0.000 0.717 62 K HN 0.288 nan 8.250 nan 0.000 0.442 63 R N 0.787 121.293 120.500 0.010 0.000 2.189 63 R HA 0.009 4.345 4.340 -0.007 0.000 0.218 63 R C 1.570 177.877 176.300 0.012 0.000 1.074 63 R CA 0.738 56.844 56.100 0.011 0.000 0.991 63 R CB 0.113 30.421 30.300 0.012 0.000 0.883 63 R HN 0.128 nan 8.270 nan 0.000 0.457 64 L N 0.234 121.464 121.223 0.011 0.000 2.554 64 L HA 0.234 4.570 4.340 -0.007 0.000 0.225 64 L C 0.329 177.205 176.870 0.010 0.000 1.104 64 L CA -0.108 54.739 54.840 0.011 0.000 0.866 64 L CB 0.178 42.243 42.059 0.010 0.000 1.047 64 L HN 0.151 nan 8.230 nan 0.000 0.468 65 I N 1.242 121.818 120.570 0.009 0.000 6.673 65 I HA -0.265 3.901 4.170 -0.007 0.000 0.126 65 I C -0.178 175.944 176.117 0.008 0.000 1.823 65 I CA 0.416 61.721 61.300 0.009 0.000 2.064 65 I CB -1.846 36.160 38.000 0.010 0.000 3.515 65 I HN 0.282 nan 8.210 nan 0.000 0.178 66 I N -2.927 117.648 120.570 0.008 0.000 3.264 66 I HA 0.720 4.886 4.170 -0.007 0.000 0.315 66 I C 0.527 176.648 176.117 0.006 0.000 1.154 66 I CA -0.829 60.475 61.300 0.007 0.000 0.962 66 I CB 2.034 40.038 38.000 0.006 0.000 1.265 66 I HN -0.064 nan 8.210 nan 0.000 0.463 67 T N 1.131 115.689 114.554 0.005 0.000 2.788 67 T HA 0.271 4.617 4.350 -0.007 0.000 0.287 67 T C 1.115 175.818 174.700 0.005 0.000 1.007 67 T CA 0.138 62.241 62.100 0.005 0.000 1.005 67 T CB 1.263 70.133 68.868 0.004 0.000 1.012 67 T HN 0.905 nan 8.240 nan 0.000 0.530 68 G N 0.219 109.021 108.800 0.004 0.000 2.430 68 G HA2 -0.104 3.852 3.960 -0.007 0.000 0.216 68 G HA3 -0.104 3.852 3.960 -0.007 0.000 0.216 68 G C 1.704 176.606 174.900 0.004 0.000 1.146 68 G CA 0.252 45.355 45.100 0.004 0.000 0.793 68 G HN 0.619 nan 8.290 nan 0.000 0.537 69 S N 1.201 116.903 115.700 0.003 0.000 2.383 69 S HA -0.125 4.341 4.470 -0.007 0.000 0.227 69 S C 2.750 177.352 174.600 0.003 0.000 1.026 69 S CA 1.588 59.790 58.200 0.003 0.000 0.981 69 S CB -0.208 62.993 63.200 0.003 0.000 0.818 69 S HN 0.605 nan 8.310 nan 0.000 0.472 70 S N 2.137 117.839 115.700 0.003 0.000 2.414 70 S HA 0.182 4.648 4.470 -0.007 0.000 0.227 70 S C 2.014 176.616 174.600 0.004 0.000 1.022 70 S CA 0.619 58.821 58.200 0.003 0.000 0.958 70 S CB -0.457 62.745 63.200 0.003 0.000 0.797 70 S HN 0.477 nan 8.310 nan 0.000 0.493 71 A N 1.925 124.747 122.820 0.005 0.000 1.929 71 A HA 0.460 4.776 4.320 -0.007 0.000 0.216 71 A C 2.450 180.038 177.584 0.006 0.000 1.176 71 A CA 1.356 53.396 52.037 0.006 0.000 0.628 71 A CB -1.264 17.740 19.000 0.006 0.000 0.816 71 A HN 0.775 nan 8.150 nan 0.000 0.444 72 A N -0.205 122.617 122.820 0.005 0.000 1.968 72 A HA 0.264 4.580 4.320 -0.007 0.000 0.217 72 A C 2.417 180.004 177.584 0.004 0.000 1.169 72 A CA 1.720 53.760 52.037 0.005 0.000 0.638 72 A CB -0.769 18.233 19.000 0.004 0.000 0.812 72 A HN 0.907 nan 8.150 nan 0.000 0.446 73 A N 0.456 123.279 122.820 0.004 0.000 1.898 73 A HA -0.148 4.168 4.320 -0.007 0.000 0.216 73 A C 1.888 179.475 177.584 0.004 0.000 1.181 73 A CA 1.728 53.767 52.037 0.003 0.000 0.620 73 A CB -0.562 18.440 19.000 0.003 0.000 0.819 73 A HN 0.513 nan 8.150 nan 0.000 0.442 74 N N 0.213 118.916 118.700 0.005 0.000 2.120 74 N HA -0.109 4.627 4.740 -0.007 0.000 0.188 74 N C 1.627 177.141 175.510 0.007 0.000 1.024 74 N CA 1.498 54.551 53.050 0.005 0.000 0.852 74 N CB -0.648 37.842 38.487 0.006 0.000 1.003 74 N HN 0.230 nan 8.380 nan 0.000 0.424 75 V N 1.589 121.507 119.914 0.007 0.000 2.295 75 V HA -0.254 3.862 4.120 -0.007 0.000 0.246 75 V C 2.386 178.484 176.094 0.008 0.000 1.049 75 V CA 2.434 64.739 62.300 0.009 0.000 1.024 75 V CB -1.337 30.491 31.823 0.008 0.000 0.648 75 V HN 0.507 nan 8.190 nan 0.000 0.447 76 D N -0.178 120.226 120.400 0.006 0.000 2.123 76 D HA -0.162 4.474 4.640 -0.007 0.000 0.196 76 D C 2.218 178.521 176.300 0.006 0.000 0.992 76 D CA 1.688 55.691 54.000 0.005 0.000 0.833 76 D CB -0.959 39.843 40.800 0.004 0.000 0.954 76 D HN 0.553 nan 8.370 nan 0.000 0.455 77 G N -0.019 108.784 108.800 0.005 0.000 2.418 77 G HA2 -0.045 3.911 3.960 -0.007 0.000 0.217 77 G HA3 -0.045 3.911 3.960 -0.007 0.000 0.217 77 G C 1.832 176.736 174.900 0.007 0.000 1.158 77 G CA 0.880 45.983 45.100 0.005 0.000 0.771 77 G HN 0.525 nan 8.290 nan 0.000 0.545 78 L N 0.027 121.256 121.223 0.009 0.000 2.141 78 L HA 0.064 4.400 4.340 -0.007 0.000 0.209 78 L C 2.793 179.670 176.870 0.011 0.000 1.094 78 L CA 0.442 55.288 54.840 0.011 0.000 0.763 78 L CB -0.306 41.761 42.059 0.014 0.000 0.908 78 L HN 0.195 nan 8.230 nan 0.000 0.437 79 I N -0.770 119.806 120.570 0.010 0.000 2.315 79 I HA -0.245 3.921 4.170 -0.007 0.000 0.248 79 I C 2.569 178.690 176.117 0.008 0.000 1.117 79 I CA 0.976 62.281 61.300 0.009 0.000 1.404 79 I CB -0.189 37.815 38.000 0.007 0.000 1.071 79 I HN 0.162 nan 8.210 nan 0.000 0.419 80 S N 0.910 116.614 115.700 0.007 0.000 2.382 80 S HA -0.092 4.374 4.470 -0.007 0.000 0.228 80 S C 1.852 176.456 174.600 0.006 0.000 1.027 80 S CA 1.182 59.385 58.200 0.006 0.000 0.991 80 S CB -0.279 62.923 63.200 0.005 0.000 0.823 80 S HN 0.370 nan 8.310 nan 0.000 0.469 81 L N 0.796 122.024 121.223 0.007 0.000 2.610 81 L HA 0.150 4.486 4.340 -0.007 0.000 0.232 81 L C 1.617 178.493 176.870 0.009 0.000 1.149 81 L CA 0.371 55.216 54.840 0.008 0.000 0.872 81 L CB -0.697 41.367 42.059 0.009 0.000 0.992 81 L HN 0.501 nan 8.230 nan 0.000 0.447 82 G N 0.180 108.986 108.800 0.010 0.000 2.160 82 G HA2 -0.284 3.672 3.960 -0.007 0.000 0.251 82 G HA3 -0.284 3.672 3.960 -0.007 0.000 0.251 82 G C 0.661 175.569 174.900 0.015 0.000 1.008 82 G CA 0.354 45.461 45.100 0.011 0.000 0.724 82 G HN 0.373 nan 8.290 nan 0.000 0.514 83 L N -1.331 119.902 121.223 0.017 0.000 2.513 83 L HA 0.347 4.683 4.340 -0.007 0.000 0.222 83 L C 0.826 177.713 176.870 0.027 0.000 1.096 83 L CA 0.304 55.158 54.840 0.023 0.000 0.857 83 L CB 0.346 42.418 42.059 0.022 0.000 1.026 83 L HN 0.168 nan 8.230 nan 0.000 0.469 84 V N -0.344 119.583 119.914 0.021 0.000 2.962 84 V HA 0.496 4.612 4.120 -0.007 0.000 0.313 84 V C -0.467 175.636 176.094 0.015 0.000 1.099 84 V CA -0.714 61.599 62.300 0.021 0.000 0.971 84 V CB 3.091 34.925 31.823 0.019 0.000 1.028 84 V HN -0.274 nan 8.190 nan 0.000 0.430 85 V N 2.425 122.346 119.914 0.012 0.000 2.823 85 V HA 0.487 4.603 4.120 -0.007 0.000 0.312 85 V C -0.361 175.736 176.094 0.006 0.000 1.072 85 V CA -1.199 61.106 62.300 0.008 0.000 0.937 85 V CB 2.170 33.997 31.823 0.006 0.000 1.013 85 V HN 0.814 nan 8.190 nan 0.000 0.430 86 K N 2.763 123.166 120.400 0.004 0.000 2.297 86 K HA 0.391 4.707 4.320 -0.007 0.000 0.286 86 K C 0.248 176.848 176.600 0.001 0.000 1.053 86 K CA -0.409 55.880 56.287 0.003 0.000 0.940 86 K CB 1.260 33.761 32.500 0.003 0.000 1.019 86 K HN 0.438 nan 8.250 nan 0.000 0.475 87 L N 1.851 123.073 121.223 -0.001 0.000 2.478 87 L HA -0.031 4.305 4.340 -0.007 0.000 0.223 87 L C 0.430 177.299 176.870 -0.002 0.000 1.140 87 L CA 0.764 55.602 54.840 -0.003 0.000 0.842 87 L CB -0.309 41.747 42.059 -0.005 0.000 0.953 87 L HN 0.567 nan 8.230 nan 0.000 0.452 88 N N 0.169 118.868 118.700 -0.001 0.000 2.519 88 N HA 0.166 4.902 4.740 -0.007 0.000 0.286 88 N C -0.715 174.795 175.510 0.000 0.000 1.079 88 N CA -0.323 52.727 53.050 -0.001 0.000 0.878 88 N CB 1.097 39.583 38.487 -0.001 0.000 1.375 88 N HN -0.045 nan 8.380 nan 0.000 0.514 89 K N 2.513 122.913 120.400 0.000 0.000 3.141 89 K HA 0.292 4.608 4.320 -0.007 0.000 0.248 89 K C 0.492 177.093 176.600 0.001 0.000 1.282 89 K CA -0.044 56.244 56.287 0.001 0.000 1.251 89 K CB 0.193 32.693 32.500 0.001 0.000 1.533 89 K HN 0.670 nan 8.250 nan 0.000 0.409 98 L N 2.769 123.993 121.223 0.002 0.000 2.485 98 L HA 0.568 4.904 4.340 -0.007 0.000 0.275 98 L C 0.807 177.679 176.870 0.002 0.000 1.207 98 L CA 0.898 55.739 54.840 0.002 0.000 0.855 98 L CB 1.127 43.187 42.059 0.003 0.000 1.114 98 L HN 0.400 nan 8.230 nan 0.000 0.485 99 T N 3.747 118.302 114.554 0.001 0.000 2.888 99 T HA 0.776 5.122 4.350 -0.007 0.000 0.284 99 T C -0.421 174.279 174.700 0.000 0.000 1.017 99 T CA -0.876 61.224 62.100 -0.000 0.000 1.022 99 T CB 1.275 70.141 68.868 -0.002 0.000 1.013 99 T HN 0.529 nan 8.240 nan 0.000 0.465 100 L N 1.360 122.584 121.223 0.001 0.000 2.415 100 L HA 0.768 5.104 4.340 -0.007 0.000 0.256 100 L C -0.555 176.315 176.870 -0.000 0.000 1.010 100 L CA -1.221 53.620 54.840 0.003 0.000 0.826 100 L CB 2.537 44.600 42.059 0.008 0.000 1.405 100 L HN 0.936 nan 8.230 nan 0.000 0.410 101 K N 0.831 121.232 120.400 0.002 0.000 2.522 101 K HA 0.688 5.004 4.320 -0.007 0.000 0.275 101 K C -1.590 175.018 176.600 0.014 0.000 1.006 101 K CA -1.005 55.281 56.287 -0.002 0.000 0.890 101 K CB 1.955 34.445 32.500 -0.016 0.000 1.475 101 K HN 0.392 nan 8.250 nan 0.000 0.441 102 L N 2.055 123.293 121.223 0.024 0.000 2.395 102 L HA 0.252 4.588 4.340 -0.007 0.000 0.269 102 L C 0.654 177.546 176.870 0.036 0.000 1.133 102 L CA -0.652 54.216 54.840 0.048 0.000 0.812 102 L CB 1.509 43.629 42.059 0.101 0.000 1.125 102 L HN 0.944 nan 8.230 nan 0.000 0.452 103 S N 0.965 116.687 115.700 0.035 0.000 2.661 103 S HA 0.131 4.597 4.470 -0.007 0.000 0.265 103 S C 0.773 175.397 174.600 0.039 0.000 1.225 103 S CA -0.634 57.583 58.200 0.028 0.000 0.986 103 S CB 1.260 64.473 63.200 0.023 0.000 1.008 103 S HN 0.582 nan 8.310 nan 0.000 0.565 104 K N 0.757 121.176 120.400 0.031 0.000 2.097 104 K HA -0.040 4.276 4.320 -0.007 0.000 0.206 104 K C 1.932 178.554 176.600 0.037 0.000 1.049 104 K CA 1.606 57.914 56.287 0.036 0.000 0.933 104 K CB -0.493 32.021 32.500 0.025 0.000 0.717 104 K HN 0.584 nan 8.250 nan 0.000 0.442 105 K N -0.287 120.130 120.400 0.028 0.000 2.097 105 K HA 0.006 4.322 4.320 -0.007 0.000 0.205 105 K C 1.916 178.533 176.600 0.028 0.000 1.050 105 K CA 1.766 58.067 56.287 0.023 0.000 0.938 105 K CB -0.866 31.645 32.500 0.017 0.000 0.718 105 K HN 0.253 nan 8.250 nan 0.000 0.442 106 G N 0.262 109.085 108.800 0.039 0.000 2.408 106 G HA2 -0.212 3.744 3.960 -0.007 0.000 0.217 106 G HA3 -0.212 3.744 3.960 -0.007 0.000 0.217 106 G C 1.241 176.181 174.900 0.067 0.000 1.150 106 G CA 0.703 45.832 45.100 0.049 0.000 0.776 106 G HN 0.442 nan 8.290 nan 0.000 0.542 107 E N 0.393 120.654 120.200 0.102 0.000 2.072 107 E HA -0.013 4.333 4.350 -0.007 0.000 0.191 107 E C 2.554 179.179 176.600 0.041 0.000 0.985 107 E CA 0.983 57.475 56.400 0.154 0.000 0.801 107 E CB -0.247 29.588 29.700 0.224 0.000 0.750 107 E HN 0.534 nan 8.360 nan 0.000 0.452 108 D N 1.385 121.803 120.400 0.030 0.000 2.123 108 D HA -0.113 4.523 4.640 -0.007 0.000 0.196 108 D C 2.008 178.293 176.300 -0.024 0.000 0.992 108 D CA 1.143 55.144 54.000 0.001 0.000 0.833 108 D CB -0.725 40.080 40.800 0.007 0.000 0.954 108 D HN 0.012 nan 8.370 nan 0.000 0.455 109 L N 0.057 121.270 121.223 -0.016 0.000 2.093 109 L HA -0.064 4.272 4.340 -0.007 0.000 0.208 109 L C 2.940 179.777 176.870 -0.056 0.000 1.085 109 L CA 1.336 56.162 54.840 -0.023 0.000 0.755 109 L CB -0.310 41.745 42.059 -0.006 0.000 0.904 109 L HN 0.293 nan 8.230 nan 0.000 0.435 110 S N -0.005 115.641 115.700 -0.090 0.000 2.368 110 S HA -0.196 4.270 4.470 -0.007 0.000 0.225 110 S C 2.001 176.458 174.600 -0.237 0.000 1.030 110 S CA 1.437 59.528 58.200 -0.181 0.000 0.999 110 S CB 0.024 63.047 63.200 -0.295 0.000 0.844 110 S HN 0.323 nan 8.310 nan 0.000 0.459 111 K N 0.446 120.704 120.400 -0.237 0.000 2.026 111 K HA -0.020 4.296 4.320 -0.007 0.000 0.208 111 K C 2.514 179.048 176.600 -0.109 0.000 1.048 111 K CA 1.255 57.431 56.287 -0.186 0.000 0.929 111 K CB -0.207 32.219 32.500 -0.122 0.000 0.713 111 K HN 0.265 nan 8.250 nan 0.000 0.439 112 R N 0.727 121.181 120.500 -0.077 0.000 2.105 112 R HA -0.131 4.205 4.340 -0.007 0.000 0.239 112 R C 2.538 178.814 176.300 -0.040 0.000 1.135 112 R CA 1.813 57.882 56.100 -0.052 0.000 0.967 112 R CB -0.411 29.869 30.300 -0.033 0.000 0.861 112 R HN 0.302 nan 8.270 nan 0.000 0.442 113 S N 0.076 115.751 115.700 -0.042 0.000 2.442 113 S HA -0.142 4.324 4.470 -0.007 0.000 0.236 113 S C 2.020 176.611 174.600 -0.015 0.000 1.007 113 S CA 1.533 59.723 58.200 -0.017 0.000 0.965 113 S CB -0.513 62.671 63.200 -0.027 0.000 0.773 113 S HN 0.484 nan 8.310 nan 0.000 0.504 114 T N -0.000 114.527 114.554 -0.044 0.000 2.821 114 T HA 0.256 4.602 4.350 -0.007 0.000 0.267 114 T C 0.864 175.569 174.700 0.009 0.000 1.046 114 T CA 0.653 62.737 62.100 -0.027 0.000 1.139 114 T CB -0.626 68.209 68.868 -0.056 0.000 0.871 114 T HN 0.608 nan 8.240 nan 0.000 0.454 115 A N 2.340 125.150 122.820 -0.017 0.000 2.391 115 A HA 0.501 4.817 4.320 -0.007 0.000 0.316 115 A C 0.110 177.702 177.584 0.014 0.000 1.381 115 A CA -0.698 51.318 52.037 -0.035 0.000 0.998 115 A CB -0.278 18.642 19.000 -0.133 0.000 1.147 115 A HN 0.341 nan 8.150 nan 0.000 0.545 116 N N 3.022 121.805 118.700 0.139 0.000 2.521 116 N HA 0.315 5.051 4.740 -0.007 0.000 0.236 116 N C 1.067 176.684 175.510 0.179 0.000 1.067 116 N CA 0.333 53.486 53.050 0.171 0.000 0.939 116 N CB 1.004 39.604 38.487 0.188 0.000 1.201 116 N HN 0.554 nan 8.380 nan 0.000 0.511 117 A N 4.157 126.961 122.820 -0.028 0.000 1.978 117 A HA -0.062 4.254 4.320 -0.007 0.000 0.220 117 A C 0.714 178.169 177.584 -0.214 0.000 1.170 117 A CA 0.858 52.780 52.037 -0.191 0.000 0.636 117 A CB -0.492 18.271 19.000 -0.396 0.000 0.810 117 A HN 0.572 nan 8.150 nan 0.000 0.448 121 K N 1.710 122.073 120.400 -0.062 0.000 2.057 121 K HA 0.407 4.723 4.320 -0.007 0.000 0.207 121 K C 1.252 177.773 176.600 -0.132 0.000 1.049 121 K CA 1.232 57.466 56.287 -0.088 0.000 0.931 121 K CB -1.147 31.309 32.500 -0.074 0.000 0.714 121 K HN 0.434 nan 8.250 nan 0.000 0.440 126 V N 1.554 121.521 119.914 0.088 0.000 2.295 126 V HA -0.216 3.900 4.120 -0.007 0.000 0.246 126 V C 1.845 178.095 176.094 0.261 0.000 1.049 126 V CA 1.966 64.363 62.300 0.161 0.000 1.024 126 V CB -0.488 31.443 31.823 0.180 0.000 0.648 126 V HN 0.153 nan 8.190 nan 0.000 0.447 127 F N 0.764 120.706 119.950 -0.013 0.000 2.216 127 F HA -0.126 4.397 4.527 -0.006 0.000 0.300 127 F C 2.406 178.204 175.800 -0.003 0.000 1.085 127 F CA 1.260 59.255 58.000 -0.008 0.000 1.326 127 F CB -0.777 38.217 39.000 -0.009 0.000 1.027 127 F HN 0.279 nan 8.300 nan 0.000 0.497 128 E N -0.540 119.764 120.200 0.174 0.000 2.265 128 E HA -0.158 4.188 4.350 -0.007 0.000 0.196 128 E C 1.078 177.711 176.600 0.055 0.000 0.996 128 E CA 0.809 57.263 56.400 0.090 0.000 0.832 128 E CB -0.162 29.579 29.700 0.069 0.000 0.756 128 E HN 0.310 nan 8.360 nan 0.000 0.491 129 N N 0.156 118.892 118.700 0.059 0.000 2.251 129 N HA 0.145 4.881 4.740 -0.007 0.000 0.217 129 N C -0.554 174.960 175.510 0.006 0.000 1.124 129 N CA 0.249 53.318 53.050 0.031 0.000 0.843 129 N CB 0.785 39.295 38.487 0.037 0.000 1.024 129 N HN 0.064 nan 8.380 nan 0.000 0.501 130 L N 0.140 121.351 121.223 -0.020 0.000 2.341 130 L HA 0.411 4.747 4.340 -0.007 0.000 0.267 130 L C 0.702 177.521 176.870 -0.086 0.000 1.009 130 L CA -0.872 53.920 54.840 -0.080 0.000 0.819 130 L CB 1.980 43.928 42.059 -0.184 0.000 1.323 130 L HN -0.052 nan 8.230 nan 0.000 0.425 131 T N -3.259 111.244 114.554 -0.084 0.000 2.899 131 T HA 0.045 4.391 4.350 -0.007 0.000 0.284 131 T C 0.908 175.548 174.700 -0.100 0.000 1.004 131 T CA -0.069 61.989 62.100 -0.070 0.000 1.043 131 T CB 1.903 70.741 68.868 -0.051 0.000 1.013 131 T HN 0.610 nan 8.240 nan 0.000 0.518 132 E N 1.731 121.886 120.200 -0.075 0.000 2.118 132 E HA -0.206 4.140 4.350 -0.007 0.000 0.195 132 E C 1.914 178.466 176.600 -0.080 0.000 0.992 132 E CA 1.773 58.127 56.400 -0.077 0.000 0.804 132 E CB -0.763 28.913 29.700 -0.041 0.000 0.741 132 E HN 0.731 nan 8.360 nan 0.000 0.458 133 N N 0.327 118.989 118.700 -0.063 0.000 2.244 133 N HA -0.072 4.664 4.740 -0.007 0.000 0.183 133 N C 1.854 177.323 175.510 -0.069 0.000 1.016 133 N CA 1.504 54.522 53.050 -0.054 0.000 0.866 133 N CB -0.309 38.155 38.487 -0.038 0.000 0.980 133 N HN 0.571 nan 8.380 nan 0.000 0.430 134 E N 0.397 120.544 120.200 -0.089 0.000 2.072 134 E HA -0.022 4.324 4.350 -0.007 0.000 0.190 134 E C 1.980 178.489 176.600 -0.153 0.000 0.982 134 E CA 0.494 56.832 56.400 -0.103 0.000 0.803 134 E CB 0.025 29.662 29.700 -0.106 0.000 0.755 134 E HN 0.310 nan 8.360 nan 0.000 0.453 135 I N 1.402 121.831 120.570 -0.234 0.000 2.099 135 I HA -0.301 3.865 4.170 -0.007 0.000 0.239 135 I C 2.318 178.331 176.117 -0.172 0.000 1.066 135 I CA 1.393 62.484 61.300 -0.349 0.000 1.324 135 I CB -0.321 37.382 38.000 -0.494 0.000 1.037 135 I HN 0.098 nan 8.210 nan 0.000 0.401 136 E N 0.435 120.570 120.200 -0.109 0.000 2.086 136 E HA -0.263 4.083 4.350 -0.007 0.000 0.200 136 E C 2.177 178.755 176.600 -0.036 0.000 1.012 136 E CA 1.382 57.751 56.400 -0.051 0.000 0.812 136 E CB -0.084 29.594 29.700 -0.037 0.000 0.743 136 E HN 0.408 nan 8.360 nan 0.000 0.453 137 E N 0.523 120.697 120.200 -0.044 0.000 2.072 137 E HA -0.154 4.192 4.350 -0.007 0.000 0.191 137 E C 2.193 178.782 176.600 -0.017 0.000 0.985 137 E CA 0.418 56.802 56.400 -0.026 0.000 0.801 137 E CB -0.302 29.381 29.700 -0.028 0.000 0.750 137 E HN 0.146 nan 8.360 nan 0.000 0.452 138 L N 1.252 122.456 121.223 -0.033 0.000 2.043 138 L HA -0.199 4.137 4.340 -0.007 0.000 0.212 138 L C 2.085 178.968 176.870 0.023 0.000 1.075 138 L CA 1.474 56.309 54.840 -0.008 0.000 0.752 138 L CB -0.464 41.574 42.059 -0.035 0.000 0.891 138 L HN 0.050 nan 8.230 nan 0.000 0.432 139 I N -0.511 120.068 120.570 0.015 0.000 2.202 139 I HA -0.240 3.926 4.170 -0.007 0.000 0.242 139 I C 2.703 178.840 176.117 0.033 0.000 1.091 139 I CA 1.390 62.713 61.300 0.038 0.000 1.368 139 I CB -1.315 36.708 38.000 0.039 0.000 1.058 139 I HN 0.412 nan 8.210 nan 0.000 0.410 140 R N 0.832 121.344 120.500 0.020 0.000 2.075 140 R HA -0.107 4.229 4.340 -0.007 0.000 0.232 140 R C 2.385 178.701 176.300 0.026 0.000 1.126 140 R CA 1.121 57.233 56.100 0.020 0.000 0.963 140 R CB -0.058 30.249 30.300 0.011 0.000 0.858 140 R HN 0.290 nan 8.270 nan 0.000 0.435 141 L N 0.594 121.835 121.223 0.029 0.000 2.109 141 L HA -0.135 4.201 4.340 -0.007 0.000 0.207 141 L C 2.050 178.959 176.870 0.065 0.000 1.086 141 L CA 0.856 55.719 54.840 0.039 0.000 0.760 141 L CB -0.479 41.599 42.059 0.032 0.000 0.910 141 L HN 0.236 nan 8.230 nan 0.000 0.437 142 N N 0.498 119.247 118.700 0.081 0.000 2.142 142 N HA -0.158 4.578 4.740 -0.007 0.000 0.186 142 N C 1.758 177.304 175.510 0.061 0.000 1.023 142 N CA 1.201 54.316 53.050 0.109 0.000 0.852 142 N CB -0.086 38.474 38.487 0.122 0.000 0.998 142 N HN 0.308 nan 8.380 nan 0.000 0.424 143 K N 1.007 121.433 120.400 0.043 0.000 2.147 143 K HA -0.108 4.208 4.320 -0.007 0.000 0.205 143 K C 1.964 178.580 176.600 0.027 0.000 1.049 143 K CA 0.913 57.216 56.287 0.028 0.000 0.936 143 K CB 0.004 32.519 32.500 0.025 0.000 0.722 143 K HN 0.140 nan 8.250 nan 0.000 0.446 144 K N 0.842 121.262 120.400 0.033 0.000 2.057 144 K HA -0.100 4.216 4.320 -0.007 0.000 0.206 144 K C 1.924 178.544 176.600 0.035 0.000 1.050 144 K CA 0.859 57.164 56.287 0.030 0.000 0.935 144 K CB 0.135 32.653 32.500 0.029 0.000 0.715 144 K HN -0.094 nan 8.250 nan 0.000 0.439 145 V N 1.584 121.529 119.914 0.051 0.000 2.261 145 V HA -0.247 3.869 4.120 -0.007 0.000 0.246 145 V C 2.334 178.448 176.094 0.032 0.000 1.047 145 V CA 2.127 64.463 62.300 0.061 0.000 1.015 145 V CB -0.481 31.413 31.823 0.117 0.000 0.642 145 V HN 0.479 nan 8.190 nan 0.000 0.446 146 E N 0.486 120.694 120.200 0.015 0.000 2.049 146 E HA -0.299 4.047 4.350 -0.007 0.000 0.198 146 E C 2.299 178.901 176.600 0.002 0.000 1.007 146 E CA 2.413 58.809 56.400 -0.007 0.000 0.809 146 E CB -0.196 29.496 29.700 -0.014 0.000 0.749 146 E HN 0.795 nan 8.360 nan 0.000 0.450 147 T N -0.769 113.791 114.554 0.009 0.000 2.821 147 T HA -0.098 4.248 4.350 -0.007 0.000 0.267 147 T C 2.105 176.813 174.700 0.012 0.000 1.046 147 T CA 0.994 63.100 62.100 0.010 0.000 1.139 147 T CB -0.388 68.487 68.868 0.012 0.000 0.871 147 T HN 0.145 nan 8.240 nan 0.000 0.454 148 L N 0.024 121.257 121.223 0.016 0.000 2.156 148 L HA 0.136 4.472 4.340 -0.007 0.000 0.208 148 L C 2.732 179.612 176.870 0.016 0.000 1.095 148 L CA 0.803 55.654 54.840 0.018 0.000 0.770 148 L CB -0.475 41.598 42.059 0.023 0.000 0.914 148 L HN 0.259 nan 8.230 nan 0.000 0.439 149 L N -0.380 120.853 121.223 0.015 0.000 2.093 149 L HA -0.195 4.141 4.340 -0.007 0.000 0.208 149 L C 2.383 179.258 176.870 0.008 0.000 1.085 149 L CA 1.241 56.088 54.840 0.012 0.000 0.755 149 L CB -0.356 41.707 42.059 0.007 0.000 0.904 149 L HN 0.185 nan 8.230 nan 0.000 0.435 150 K N 0.528 120.931 120.400 0.005 0.000 2.442 150 K HA -0.113 4.203 4.320 -0.007 0.000 0.198 150 K C 0.362 176.965 176.600 0.006 0.000 1.044 150 K CA 0.718 57.008 56.287 0.004 0.000 0.948 150 K CB 0.013 32.515 32.500 0.003 0.000 0.762 150 K HN 0.443 nan 8.250 nan 0.000 0.472 151 K N 0.000 120.405 120.400 0.008 0.000 2.780 151 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 151 K CA 0.000 56.292 56.287 0.008 0.000 0.838 151 K CB 0.000 32.505 32.500 0.008 0.000 1.064 151 K HN 0.000 nan 8.250 nan 0.000 0.543