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 2c92_1_A DATA FIRST_RESID 14 DATA SEQUENCE DASGVRLAIV ASSWHGKICD ALLDGARKVA AGCGLDDPTV VRVLGAIEIP DATA SEQUENCE VVAQELARNH DAVVALGVVI RGQTPHFDYV CDAVTQGLTR VSLDSSTPIA DATA SEQUENCE NGVLTTNTEE QALDRAGLPT SAEDKGAQAT VAALATALTL RELRAHS 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 14 D HA 0.000 nan 4.640 nan 0.000 0.175 14 D C 0.000 176.298 176.300 -0.003 0.000 2.045 14 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 14 D CB 0.000 40.795 40.800 -0.009 0.000 0.688 15 A N -0.223 122.595 122.820 -0.004 0.000 3.413 15 A HA -0.249 4.069 4.320 -0.002 0.000 0.268 15 A C 1.624 179.209 177.584 0.002 0.000 1.128 15 A CA 2.699 54.736 52.037 -0.001 0.000 1.062 15 A CB -2.945 16.056 19.000 0.002 0.000 1.121 15 A HN 1.096 nan 8.150 nan 0.000 0.895 16 S N -0.920 114.780 115.700 -0.000 0.000 2.474 16 S HA 0.194 4.662 4.470 -0.002 0.000 0.235 16 S C 1.672 176.274 174.600 0.002 0.000 0.997 16 S CA 1.612 59.813 58.200 0.002 0.000 0.949 16 S CB -0.657 62.543 63.200 0.000 0.000 0.766 16 S HN 1.856 nan 8.310 nan 0.000 0.517 17 G N 0.658 109.457 108.800 -0.001 0.000 3.042 17 G HA2 0.378 4.336 3.960 -0.002 0.000 0.212 17 G HA3 0.378 4.336 3.960 -0.002 0.000 0.212 17 G C 0.110 175.012 174.900 0.003 0.000 1.166 17 G CA -0.242 44.856 45.100 -0.002 0.000 0.767 17 G HN 0.409 nan 8.290 nan 0.000 0.546 18 V N 1.058 120.978 119.914 0.010 0.000 2.530 18 V HA 0.242 4.360 4.120 -0.002 0.000 0.282 18 V C 0.320 176.436 176.094 0.037 0.000 1.048 18 V CA -0.479 61.833 62.300 0.020 0.000 0.997 18 V CB 1.005 32.840 31.823 0.020 0.000 0.987 18 V HN 0.267 nan 8.190 nan 0.000 0.477 19 R N 4.283 124.813 120.500 0.050 0.000 2.205 19 R HA 0.485 4.824 4.340 -0.002 0.000 0.342 19 R C -0.766 175.646 176.300 0.188 0.000 1.058 19 R CA -0.466 55.690 56.100 0.094 0.000 0.904 19 R CB 0.711 31.020 30.300 0.015 0.000 1.089 19 R HN 0.515 nan 8.270 nan 0.000 0.471 20 L N 2.314 123.646 121.223 0.182 0.000 2.329 20 L HA 0.700 5.039 4.340 -0.002 0.000 0.279 20 L C -0.865 176.005 176.870 0.001 0.000 1.014 20 L CA -0.328 54.569 54.840 0.094 0.000 0.814 20 L CB 1.768 43.850 42.059 0.039 0.000 1.257 20 L HN 0.691 nan 8.230 nan 0.000 0.424 21 A N 5.788 128.480 122.820 -0.214 0.000 2.374 21 A HA 0.862 5.181 4.320 -0.002 0.000 0.317 21 A C -1.053 176.419 177.584 -0.187 0.000 1.094 21 A CA -0.516 51.276 52.037 -0.409 0.000 0.765 21 A CB 0.951 19.425 19.000 -0.876 0.000 1.268 21 A HN 0.665 nan 8.150 nan 0.000 0.438 22 I N 1.705 122.192 120.570 -0.138 0.000 2.447 22 I HA 0.453 4.622 4.170 -0.002 0.000 0.287 22 I C -0.772 175.307 176.117 -0.063 0.000 1.023 22 I CA -0.888 60.368 61.300 -0.074 0.000 1.083 22 I CB 2.011 39.987 38.000 -0.040 0.000 1.245 22 I HN 0.393 nan 8.210 nan 0.000 0.434 23 V N 6.266 126.152 119.914 -0.047 0.000 2.409 23 V HA 0.887 5.006 4.120 -0.002 0.000 0.291 23 V C -0.495 175.595 176.094 -0.008 0.000 1.020 23 V CA -0.082 62.201 62.300 -0.028 0.000 0.848 23 V CB 1.452 33.257 31.823 -0.031 0.000 0.990 23 V HN 0.817 nan 8.190 nan 0.000 0.430 24 A N 4.753 127.577 122.820 0.006 0.000 2.356 24 A HA 0.782 5.100 4.320 -0.002 0.000 0.310 24 A C -0.151 177.457 177.584 0.040 0.000 1.075 24 A CA -0.288 51.763 52.037 0.023 0.000 0.746 24 A CB 1.801 20.816 19.000 0.025 0.000 1.221 24 A HN 1.214 nan 8.150 nan 0.000 0.443 25 S N 1.210 116.944 115.700 0.058 0.000 2.565 25 S HA 0.350 4.819 4.470 -0.002 0.000 0.274 25 S C 0.828 175.499 174.600 0.117 0.000 1.309 25 S CA 0.050 58.302 58.200 0.088 0.000 1.043 25 S CB 0.638 63.895 63.200 0.094 0.000 0.939 25 S HN 0.709 nan 8.310 nan 0.000 0.504 26 S N 4.731 120.508 115.700 0.129 0.000 2.556 26 S HA 0.064 4.533 4.470 -0.002 0.000 0.216 26 S C 1.216 175.886 174.600 0.118 0.000 0.970 26 S CA -0.586 57.675 58.200 0.102 0.000 0.912 26 S CB -0.188 63.046 63.200 0.056 0.000 0.790 26 S HN 0.865 nan 8.310 nan 0.000 0.504 27 W N 3.370 124.647 121.300 -0.039 0.000 2.290 27 W HA -0.184 4.475 4.660 -0.002 0.000 0.328 27 W C 0.007 176.384 176.519 -0.237 0.000 1.272 27 W CA 1.411 58.669 57.345 -0.145 0.000 1.262 27 W CB -0.312 29.043 29.460 -0.175 0.000 1.151 27 W HN 0.322 nan 8.180 nan 0.000 0.473 28 H N -0.446 118.756 119.070 0.220 0.000 2.741 28 H HA 0.171 4.725 4.556 -0.002 0.000 0.261 28 H C 1.415 176.774 175.328 0.052 0.000 1.365 28 H CA 0.416 56.517 56.048 0.090 0.000 1.266 28 H CB 0.334 30.192 29.762 0.159 0.000 1.485 28 H HN 0.125 nan 8.280 nan 0.000 0.529 29 G N 2.710 111.550 108.800 0.067 0.000 2.491 29 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.218 29 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.218 29 G C 1.695 176.629 174.900 0.056 0.000 1.180 29 G CA 0.615 45.741 45.100 0.043 0.000 0.774 29 G HN 0.427 nan 8.290 nan 0.000 0.562 30 K N 0.171 120.604 120.400 0.055 0.000 2.063 30 K HA -0.031 4.288 4.320 -0.002 0.000 0.208 30 K C 2.509 179.140 176.600 0.053 0.000 1.048 30 K CA 1.279 57.593 56.287 0.044 0.000 0.928 30 K CB -0.267 32.254 32.500 0.036 0.000 0.713 30 K HN 0.416 nan 8.250 nan 0.000 0.442 31 I N 0.691 121.308 120.570 0.078 0.000 2.353 31 I HA -0.286 3.882 4.170 -0.002 0.000 0.248 31 I C 2.477 178.638 176.117 0.075 0.000 1.119 31 I CA 0.638 61.980 61.300 0.069 0.000 1.417 31 I CB -0.295 37.745 38.000 0.067 0.000 1.078 31 I HN 0.296 nan 8.210 nan 0.000 0.421 32 C N 0.761 120.121 119.300 0.100 0.000 2.429 32 C HA -0.148 4.310 4.460 -0.002 0.000 0.277 32 C C 2.441 177.464 174.990 0.054 0.000 1.262 32 C CA 0.621 59.690 59.018 0.085 0.000 1.733 32 C CB -0.975 26.828 27.740 0.105 0.000 2.010 32 C HN 0.514 nan 8.230 nan 0.000 0.483 33 D N 1.083 121.510 120.400 0.046 0.000 2.149 33 D HA -0.094 4.544 4.640 -0.002 0.000 0.198 33 D C 2.268 178.584 176.300 0.026 0.000 0.990 33 D CA 1.727 55.746 54.000 0.031 0.000 0.839 33 D CB -0.439 40.376 40.800 0.025 0.000 0.948 33 D HN 0.529 nan 8.370 nan 0.000 0.460 34 A N 0.585 123.422 122.820 0.029 0.000 1.898 34 A HA -0.082 4.236 4.320 -0.002 0.000 0.216 34 A C 2.410 180.007 177.584 0.022 0.000 1.181 34 A CA 0.717 52.768 52.037 0.023 0.000 0.620 34 A CB -0.726 18.288 19.000 0.022 0.000 0.819 34 A HN 0.184 nan 8.150 nan 0.000 0.442 35 L N -0.997 120.243 121.223 0.028 0.000 2.046 35 L HA -0.184 4.155 4.340 -0.002 0.000 0.208 35 L C 2.554 179.436 176.870 0.019 0.000 1.077 35 L CA 1.192 56.047 54.840 0.024 0.000 0.747 35 L CB -0.502 41.576 42.059 0.032 0.000 0.896 35 L HN 0.465 nan 8.230 nan 0.000 0.432 36 L N 0.175 121.410 121.223 0.021 0.000 2.056 36 L HA -0.228 4.111 4.340 -0.002 0.000 0.207 36 L C 2.007 178.884 176.870 0.012 0.000 1.078 36 L CA 1.960 56.809 54.840 0.015 0.000 0.749 36 L CB -0.630 41.439 42.059 0.017 0.000 0.901 36 L HN 0.205 nan 8.230 nan 0.000 0.433 37 D N -0.953 119.455 120.400 0.013 0.000 2.123 37 D HA -0.165 4.474 4.640 -0.002 0.000 0.196 37 D C 2.154 178.460 176.300 0.009 0.000 0.992 37 D CA 1.524 55.530 54.000 0.010 0.000 0.833 37 D CB -0.405 40.401 40.800 0.011 0.000 0.954 37 D HN 0.433 nan 8.370 nan 0.000 0.455 38 G N -0.050 108.756 108.800 0.010 0.000 2.418 38 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.217 38 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.217 38 G C 1.712 176.616 174.900 0.007 0.000 1.158 38 G CA 1.131 46.236 45.100 0.008 0.000 0.771 38 G HN 0.424 nan 8.290 nan 0.000 0.545 39 A N 0.928 123.752 122.820 0.006 0.000 1.883 39 A HA -0.050 4.268 4.320 -0.002 0.000 0.217 39 A C 2.445 180.032 177.584 0.003 0.000 1.186 39 A CA 1.752 53.791 52.037 0.004 0.000 0.624 39 A CB -0.432 18.569 19.000 0.002 0.000 0.822 39 A HN 0.357 nan 8.150 nan 0.000 0.444 40 R N -0.442 120.060 120.500 0.004 0.000 2.096 40 R HA -0.090 4.249 4.340 -0.002 0.000 0.235 40 R C 2.208 178.511 176.300 0.006 0.000 1.127 40 R CA 1.597 57.700 56.100 0.005 0.000 0.968 40 R CB -0.239 30.064 30.300 0.006 0.000 0.861 40 R HN 0.510 nan 8.270 nan 0.000 0.440 41 K N 0.098 120.501 120.400 0.006 0.000 2.097 41 K HA -0.070 4.249 4.320 -0.002 0.000 0.205 41 K C 2.032 178.635 176.600 0.005 0.000 1.050 41 K CA 1.096 57.386 56.287 0.005 0.000 0.938 41 K CB 0.004 32.507 32.500 0.005 0.000 0.718 41 K HN -0.019 nan 8.250 nan 0.000 0.442 42 V N 1.395 121.312 119.914 0.005 0.000 2.295 42 V HA -0.275 3.843 4.120 -0.002 0.000 0.246 42 V C 2.335 178.432 176.094 0.005 0.000 1.049 42 V CA 2.100 64.403 62.300 0.004 0.000 1.024 42 V CB -0.678 31.147 31.823 0.004 0.000 0.648 42 V HN 0.363 nan 8.190 nan 0.000 0.447 43 A N 0.021 122.844 122.820 0.005 0.000 1.877 43 A HA -0.146 4.173 4.320 -0.002 0.000 0.216 43 A C 2.447 180.036 177.584 0.008 0.000 1.186 43 A CA 2.238 54.279 52.037 0.007 0.000 0.620 43 A CB -0.895 18.110 19.000 0.008 0.000 0.822 43 A HN 0.578 nan 8.150 nan 0.000 0.443 44 A N -0.497 122.327 122.820 0.007 0.000 1.883 44 A HA 0.074 4.393 4.320 -0.002 0.000 0.217 44 A C 2.447 180.034 177.584 0.005 0.000 1.186 44 A CA 2.044 54.085 52.037 0.007 0.000 0.624 44 A CB -1.493 17.510 19.000 0.006 0.000 0.822 44 A HN 0.829 nan 8.150 nan 0.000 0.444 45 G N -1.379 107.424 108.800 0.005 0.000 2.450 45 G HA2 -0.206 3.752 3.960 -0.002 0.000 0.220 45 G HA3 -0.206 3.752 3.960 -0.002 0.000 0.220 45 G C 1.230 176.132 174.900 0.004 0.000 1.130 45 G CA 1.345 46.447 45.100 0.004 0.000 0.760 45 G HN 0.547 nan 8.290 nan 0.000 0.557 46 C N 0.376 119.679 119.300 0.004 0.000 2.673 46 C HA 0.557 5.016 4.460 -0.002 0.000 0.274 46 C C 1.992 176.985 174.990 0.004 0.000 1.276 46 C CA -0.119 58.902 59.018 0.004 0.000 1.701 46 C CB -0.871 26.871 27.740 0.004 0.000 1.836 46 C HN 0.801 nan 8.230 nan 0.000 0.596 47 G N 0.764 109.567 108.800 0.005 0.000 2.144 47 G HA2 -0.195 3.763 3.960 -0.002 0.000 0.218 47 G HA3 -0.195 3.763 3.960 -0.002 0.000 0.218 47 G C -0.160 174.744 174.900 0.007 0.000 0.988 47 G CA -0.344 44.759 45.100 0.005 0.000 0.659 47 G HN 0.510 nan 8.290 nan 0.000 0.522 48 L N 1.042 122.270 121.223 0.010 0.000 2.313 48 L HA 0.439 4.777 4.340 -0.002 0.000 0.273 48 L C 0.058 176.935 176.870 0.013 0.000 1.028 48 L CA -0.850 53.998 54.840 0.014 0.000 0.871 48 L CB 1.242 43.312 42.059 0.018 0.000 1.242 48 L HN -0.089 nan 8.230 nan 0.000 0.434 49 D N 1.377 121.784 120.400 0.013 0.000 2.328 49 D HA -0.020 4.619 4.640 -0.002 0.000 0.226 49 D C 0.483 176.791 176.300 0.014 0.000 1.066 49 D CA 0.519 54.526 54.000 0.011 0.000 0.861 49 D CB 0.476 41.282 40.800 0.010 0.000 0.912 49 D HN 0.657 nan 8.370 nan 0.000 0.521 50 D N -1.159 119.253 120.400 0.019 0.000 2.582 50 D HA 0.093 4.732 4.640 -0.002 0.000 0.246 50 D C -2.150 174.172 176.300 0.036 0.000 1.334 50 D CA -0.706 53.309 54.000 0.025 0.000 0.805 50 D CB -0.393 40.422 40.800 0.025 0.000 1.087 50 D HN 0.024 nan 8.370 nan 0.000 0.499 51 P HA 0.133 nan 4.420 nan 0.000 0.272 51 P C -0.124 177.195 177.300 0.032 0.000 1.223 51 P CA -0.023 63.099 63.100 0.036 0.000 0.784 51 P CB 0.785 32.492 31.700 0.011 0.000 0.923 52 T N 1.218 115.796 114.554 0.040 0.000 2.799 52 T HA 0.245 4.594 4.350 -0.002 0.000 0.296 52 T C 0.201 174.871 174.700 -0.049 0.000 0.947 52 T CA -0.106 62.004 62.100 0.017 0.000 1.141 52 T CB 0.032 68.931 68.868 0.053 0.000 0.891 52 T HN 0.122 nan 8.240 nan 0.000 0.533 53 V N 4.880 124.782 119.914 -0.019 0.000 2.448 53 V HA 0.537 4.656 4.120 -0.002 0.000 0.295 53 V C -0.220 175.866 176.094 -0.014 0.000 1.025 53 V CA -0.708 61.578 62.300 -0.023 0.000 0.859 53 V CB 1.906 33.724 31.823 -0.008 0.000 0.988 53 V HN 0.670 nan 8.190 nan 0.000 0.431 54 V N 5.396 125.298 119.914 -0.020 0.000 2.638 54 V HA 0.626 4.745 4.120 -0.002 0.000 0.306 54 V C -0.411 175.682 176.094 -0.000 0.000 1.052 54 V CA -0.931 61.364 62.300 -0.008 0.000 0.885 54 V CB 2.297 34.111 31.823 -0.014 0.000 0.999 54 V HN 0.749 nan 8.190 nan 0.000 0.424 55 R N 2.821 123.326 120.500 0.009 0.000 2.474 55 R HA 0.762 5.101 4.340 -0.002 0.000 0.295 55 R C -0.486 175.828 176.300 0.024 0.000 0.980 55 R CA -0.438 55.674 56.100 0.018 0.000 0.934 55 R CB 1.825 32.137 30.300 0.021 0.000 1.101 55 R HN 0.681 nan 8.270 nan 0.000 0.469 56 V N -0.230 119.704 119.914 0.033 0.000 3.046 56 V HA 0.388 4.507 4.120 -0.002 0.000 0.316 56 V C 0.960 177.094 176.094 0.068 0.000 1.104 56 V CA -0.966 61.359 62.300 0.041 0.000 1.006 56 V CB 1.784 33.625 31.823 0.032 0.000 1.058 56 V HN 0.566 nan 8.190 nan 0.000 0.440 57 L N 2.004 123.277 121.223 0.083 0.000 2.007 57 L HA 0.530 4.869 4.340 -0.002 0.000 0.205 57 L C 1.159 178.157 176.870 0.214 0.000 1.073 57 L CA 2.442 57.365 54.840 0.139 0.000 0.744 57 L CB -0.496 41.647 42.059 0.141 0.000 0.898 57 L HN 1.079 nan 8.230 nan 0.000 0.435 58 G N -3.630 105.256 108.800 0.144 0.000 2.630 58 G HA2 0.483 4.442 3.960 -0.002 0.000 0.296 58 G HA3 0.483 4.442 3.960 -0.002 0.000 0.296 58 G C 0.396 175.294 174.900 -0.004 0.000 1.285 58 G CA -0.082 45.060 45.100 0.070 0.000 0.958 58 G HN 0.294 nan 8.290 nan 0.000 0.479 59 A N -0.046 122.736 122.820 -0.064 0.000 1.978 59 A HA -0.034 4.285 4.320 -0.002 0.000 0.220 59 A C 2.193 179.736 177.584 -0.068 0.000 1.170 59 A CA 1.286 53.287 52.037 -0.061 0.000 0.636 59 A CB -0.476 18.466 19.000 -0.096 0.000 0.810 59 A HN 0.588 nan 8.150 nan 0.000 0.448 60 I N -0.652 119.865 120.570 -0.088 0.000 2.454 60 I HA -0.199 3.970 4.170 -0.002 0.000 0.254 60 I C 1.894 177.989 176.117 -0.037 0.000 1.156 60 I CA 1.254 62.512 61.300 -0.069 0.000 1.433 60 I CB -0.275 37.681 38.000 -0.074 0.000 1.082 60 I HN 0.272 nan 8.210 nan 0.000 0.432 61 E N 0.602 120.789 120.200 -0.021 0.000 2.435 61 E HA -0.005 4.344 4.350 -0.002 0.000 0.195 61 E C 1.985 178.582 176.600 -0.006 0.000 1.029 61 E CA 0.384 56.781 56.400 -0.005 0.000 0.865 61 E CB -0.095 29.613 29.700 0.013 0.000 0.833 61 E HN 0.455 nan 8.360 nan 0.000 0.510 62 I N 1.112 121.674 120.570 -0.012 0.000 2.127 62 I HA -0.214 3.954 4.170 -0.002 0.000 0.241 62 I C -0.755 175.354 176.117 -0.015 0.000 1.075 62 I CA 1.204 62.496 61.300 -0.012 0.000 1.334 62 I CB -1.212 36.778 38.000 -0.016 0.000 1.040 62 I HN 0.103 nan 8.210 nan 0.000 0.405 63 P HA -0.161 nan 4.420 nan 0.000 0.216 63 P C 1.982 179.276 177.300 -0.010 0.000 1.150 63 P CA 1.137 64.227 63.100 -0.016 0.000 0.837 63 P CB 0.034 31.721 31.700 -0.021 0.000 0.786 64 V N -0.580 119.329 119.914 -0.008 0.000 2.515 64 V HA -0.156 3.963 4.120 -0.002 0.000 0.250 64 V C 2.070 178.164 176.094 0.001 0.000 1.058 64 V CA 1.692 63.990 62.300 -0.002 0.000 1.064 64 V CB -0.710 31.113 31.823 -0.001 0.000 0.675 64 V HN -0.089 nan 8.190 nan 0.000 0.461 65 V N 0.217 120.131 119.914 -0.001 0.000 2.488 65 V HA -0.066 4.052 4.120 -0.002 0.000 0.246 65 V C 2.742 178.833 176.094 -0.005 0.000 1.046 65 V CA 1.618 63.917 62.300 -0.000 0.000 1.053 65 V CB -0.844 30.978 31.823 -0.001 0.000 0.679 65 V HN 0.602 nan 8.190 nan 0.000 0.458 66 A N -0.539 122.275 122.820 -0.010 0.000 1.933 66 A HA -0.309 4.010 4.320 -0.002 0.000 0.218 66 A C 2.243 179.828 177.584 0.001 0.000 1.175 66 A CA 2.109 54.138 52.037 -0.014 0.000 0.628 66 A CB -0.524 18.467 19.000 -0.016 0.000 0.814 66 A HN 0.596 nan 8.150 nan 0.000 0.444 67 Q N -0.692 119.111 119.800 0.004 0.000 2.084 67 Q HA -0.268 4.071 4.340 -0.002 0.000 0.202 67 Q C 2.027 178.041 176.000 0.022 0.000 0.978 67 Q CA 2.017 57.827 55.803 0.011 0.000 0.844 67 Q CB -0.147 28.595 28.738 0.007 0.000 0.898 67 Q HN 0.648 nan 8.270 nan 0.000 0.426 68 E N 0.426 120.640 120.200 0.023 0.000 2.072 68 E HA -0.144 4.205 4.350 -0.002 0.000 0.191 68 E C 1.956 178.594 176.600 0.065 0.000 0.985 68 E CA 1.192 57.613 56.400 0.036 0.000 0.801 68 E CB -0.327 29.391 29.700 0.030 0.000 0.750 68 E HN 0.462 nan 8.360 nan 0.000 0.452 69 L N -0.106 121.151 121.223 0.057 0.000 2.083 69 L HA -0.104 4.235 4.340 -0.002 0.000 0.209 69 L C 2.419 179.405 176.870 0.192 0.000 1.083 69 L CA 1.063 55.964 54.840 0.102 0.000 0.752 69 L CB -0.510 41.506 42.059 -0.071 0.000 0.899 69 L HN 0.197 nan 8.230 nan 0.000 0.433 70 A N 0.097 122.974 122.820 0.094 0.000 2.121 70 A HA -0.157 4.162 4.320 -0.002 0.000 0.218 70 A C 2.285 179.919 177.584 0.083 0.000 1.154 70 A CA 1.022 53.113 52.037 0.089 0.000 0.679 70 A CB -0.442 18.585 19.000 0.046 0.000 0.795 70 A HN 0.372 nan 8.150 nan 0.000 0.458 71 R N -0.728 119.817 120.500 0.074 0.000 2.237 71 R HA -0.021 4.318 4.340 -0.002 0.000 0.219 71 R C 1.317 177.627 176.300 0.018 0.000 1.080 71 R CA 1.307 57.432 56.100 0.041 0.000 0.995 71 R CB -0.241 30.078 30.300 0.032 0.000 0.875 71 R HN 0.660 nan 8.270 nan 0.000 0.462 72 N N -0.516 118.201 118.700 0.028 0.000 2.143 72 N HA 0.033 4.772 4.740 -0.002 0.000 0.229 72 N C -0.989 174.271 175.510 -0.417 0.000 1.294 72 N CA -0.083 52.873 53.050 -0.157 0.000 0.883 72 N CB 0.614 38.988 38.487 -0.189 0.000 1.148 72 N HN 0.122 nan 8.380 nan 0.000 0.511 73 H N -1.186 117.886 119.070 0.003 0.000 2.980 73 H HA 0.263 4.818 4.556 -0.002 0.000 0.367 73 H C -0.407 174.923 175.328 0.003 0.000 1.206 73 H CA -0.654 55.396 56.048 0.003 0.000 1.126 73 H CB 1.533 31.297 29.762 0.003 0.000 1.838 73 H HN -0.078 nan 8.280 nan 0.000 0.552 74 D N 0.308 120.781 120.400 0.122 0.000 2.333 74 D HA 0.277 4.915 4.640 -0.002 0.000 0.208 74 D C 0.078 176.416 176.300 0.062 0.000 0.984 74 D CA 0.743 54.783 54.000 0.067 0.000 0.873 74 D CB 0.643 41.470 40.800 0.044 0.000 0.935 74 D HN 0.507 nan 8.370 nan 0.000 0.521 75 A N -0.068 122.799 122.820 0.079 0.000 2.594 75 A HA 0.546 4.865 4.320 -0.002 0.000 0.296 75 A C -1.430 176.165 177.584 0.017 0.000 1.061 75 A CA -0.583 51.478 52.037 0.040 0.000 0.689 75 A CB 1.560 20.576 19.000 0.026 0.000 1.280 75 A HN -0.115 nan 8.150 nan 0.000 0.406 76 V N 1.247 121.157 119.914 -0.007 0.000 2.588 76 V HA 0.567 4.686 4.120 -0.002 0.000 0.304 76 V C -0.491 175.584 176.094 -0.032 0.000 1.042 76 V CA -0.658 61.615 62.300 -0.044 0.000 0.877 76 V CB 1.761 33.557 31.823 -0.045 0.000 0.996 76 V HN 0.756 nan 8.190 nan 0.000 0.425 77 V N 3.730 123.621 119.914 -0.039 0.000 2.370 77 V HA 0.722 4.841 4.120 -0.002 0.000 0.283 77 V C 0.482 176.561 176.094 -0.025 0.000 1.023 77 V CA -0.427 61.858 62.300 -0.025 0.000 0.857 77 V CB 1.621 33.432 31.823 -0.019 0.000 0.985 77 V HN 1.005 nan 8.190 nan 0.000 0.443 78 A N 7.024 129.833 122.820 -0.017 0.000 2.260 78 A HA 0.842 5.161 4.320 -0.002 0.000 0.308 78 A C -0.701 176.880 177.584 -0.004 0.000 1.254 78 A CA -0.369 51.660 52.037 -0.014 0.000 0.874 78 A CB 0.309 19.299 19.000 -0.016 0.000 1.153 78 A HN 0.799 nan 8.150 nan 0.000 0.527 79 L N 2.379 123.604 121.223 0.004 0.000 2.362 79 L HA 0.885 5.224 4.340 -0.002 0.000 0.271 79 L C 0.525 177.415 176.870 0.033 0.000 1.002 79 L CA -0.420 54.431 54.840 0.017 0.000 0.818 79 L CB 2.448 44.519 42.059 0.020 0.000 1.298 79 L HN 0.979 nan 8.230 nan 0.000 0.420 80 G N 1.228 110.057 108.800 0.047 0.000 2.320 80 G HA2 0.488 4.447 3.960 -0.002 0.000 0.296 80 G HA3 0.488 4.447 3.960 -0.002 0.000 0.296 80 G C -2.171 172.787 174.900 0.097 0.000 1.306 80 G CA -0.486 44.662 45.100 0.080 0.000 0.836 80 G HN 0.317 nan 8.290 nan 0.000 0.517 81 V N -0.035 119.975 119.914 0.160 0.000 2.610 81 V HA 0.575 4.694 4.120 -0.002 0.000 0.298 81 V C -0.522 175.727 176.094 0.259 0.000 1.067 81 V CA -0.645 61.767 62.300 0.186 0.000 0.894 81 V CB 1.546 33.495 31.823 0.211 0.000 1.015 81 V HN 0.839 nan 8.190 nan 0.000 0.432 82 V N 6.200 126.217 119.914 0.171 0.000 2.409 82 V HA 0.592 4.710 4.120 -0.002 0.000 0.291 82 V C -0.312 175.992 176.094 0.349 0.000 1.020 82 V CA -0.416 62.008 62.300 0.206 0.000 0.848 82 V CB 1.823 33.649 31.823 0.004 0.000 0.990 82 V HN 0.713 nan 8.190 nan 0.000 0.430 83 I N 4.157 124.945 120.570 0.363 0.000 2.436 83 I HA 0.503 4.672 4.170 -0.002 0.000 0.289 83 I C 0.368 176.581 176.117 0.160 0.000 1.010 83 I CA -0.673 60.743 61.300 0.192 0.000 1.098 83 I CB 1.781 39.788 38.000 0.012 0.000 1.266 83 I HN 0.566 nan 8.210 nan 0.000 0.434 84 R N 3.725 124.073 120.500 -0.254 0.000 2.570 84 R HA 0.284 4.623 4.340 -0.002 0.000 0.277 84 R C 0.299 176.550 176.300 -0.080 0.000 1.039 84 R CA 0.343 56.196 56.100 -0.411 0.000 1.065 84 R CB 0.673 30.465 30.300 -0.848 0.000 0.964 84 R HN 0.909 nan 8.270 nan 0.000 0.428 85 G N 1.241 110.062 108.800 0.036 0.000 3.019 85 G HA2 0.024 3.983 3.960 -0.002 0.000 0.152 85 G HA3 0.024 3.983 3.960 -0.002 0.000 0.152 85 G C -0.046 174.877 174.900 0.038 0.000 1.320 85 G CA -0.227 44.914 45.100 0.069 0.000 1.013 85 G HN 0.563 nan 8.290 nan 0.000 0.593 86 Q N -0.273 119.563 119.800 0.060 0.000 2.384 86 Q HA 0.134 4.472 4.340 -0.002 0.000 0.207 86 Q C 1.314 177.350 176.000 0.060 0.000 0.904 86 Q CA 0.552 56.382 55.803 0.044 0.000 0.933 86 Q CB 0.380 29.142 28.738 0.040 0.000 1.077 86 Q HN 0.611 nan 8.270 nan 0.000 0.522 87 T N -2.751 111.860 114.554 0.095 0.000 2.938 87 T HA 0.439 4.788 4.350 -0.002 0.000 0.285 87 T C -2.048 172.751 174.700 0.165 0.000 1.028 87 T CA -1.818 60.355 62.100 0.122 0.000 1.005 87 T CB 1.602 70.551 68.868 0.135 0.000 1.157 87 T HN -0.263 nan 8.240 nan 0.000 0.550 88 P HA 0.070 nan 4.420 nan 0.000 0.234 88 P C 0.972 178.451 177.300 0.298 0.000 1.167 88 P CA 0.606 63.842 63.100 0.227 0.000 0.763 88 P CB -0.203 31.680 31.700 0.305 0.000 0.835 89 H N -1.042 118.166 119.070 0.231 0.000 2.390 89 H HA -0.186 4.367 4.556 -0.004 0.000 0.298 89 H C 1.676 177.108 175.328 0.173 0.000 1.106 89 H CA 1.505 57.694 56.048 0.235 0.000 1.297 89 H CB -0.872 28.973 29.762 0.137 0.000 1.375 89 H HN 0.076 nan 8.280 nan 0.000 0.509 90 F N 1.320 121.292 119.950 0.036 0.000 2.087 90 F HA -0.320 4.206 4.527 -0.001 0.000 0.299 90 F C 1.908 177.607 175.800 -0.167 0.000 1.100 90 F CA 2.160 60.125 58.000 -0.059 0.000 1.226 90 F CB -0.294 38.692 39.000 -0.023 0.000 0.983 90 F HN 0.201 nan 8.300 nan 0.000 0.479 91 D N -0.599 119.701 120.400 -0.166 0.000 2.123 91 D HA -0.218 4.420 4.640 -0.002 0.000 0.196 91 D C 2.083 178.004 176.300 -0.631 0.000 0.992 91 D CA 1.862 55.581 54.000 -0.467 0.000 0.833 91 D CB -0.714 39.716 40.800 -0.616 0.000 0.954 91 D HN 0.415 nan 8.370 nan 0.000 0.455 92 Y N 0.510 120.661 120.300 -0.247 0.000 2.337 92 Y HA -0.054 4.496 4.550 -0.000 0.000 0.293 92 Y C 2.529 178.227 175.900 -0.336 0.000 1.123 92 Y CA 0.134 58.070 58.100 -0.273 0.000 1.201 92 Y CB -0.692 37.606 38.460 -0.270 0.000 1.011 92 Y HN -0.176 nan 8.280 nan 0.000 0.545 93 V N -1.341 118.371 119.914 -0.337 0.000 2.295 93 V HA -0.332 3.786 4.120 -0.002 0.000 0.246 93 V C 2.306 178.213 176.094 -0.313 0.000 1.049 93 V CA 1.815 63.921 62.300 -0.323 0.000 1.024 93 V CB -0.985 30.637 31.823 -0.335 0.000 0.648 93 V HN 0.517 nan 8.190 nan 0.000 0.447 94 C N -0.014 119.016 119.300 -0.450 0.000 2.446 94 C HA -0.128 4.330 4.460 -0.002 0.000 0.277 94 C C 2.527 177.362 174.990 -0.258 0.000 1.275 94 C CA 0.653 59.426 59.018 -0.409 0.000 1.727 94 C CB -1.082 26.287 27.740 -0.619 0.000 2.010 94 C HN 0.594 nan 8.230 nan 0.000 0.486 95 D N 1.224 121.481 120.400 -0.240 0.000 2.104 95 D HA -0.107 4.532 4.640 -0.002 0.000 0.194 95 D C 2.309 178.550 176.300 -0.098 0.000 0.994 95 D CA 1.835 55.750 54.000 -0.143 0.000 0.830 95 D CB -0.575 40.164 40.800 -0.100 0.000 0.959 95 D HN 0.498 nan 8.370 nan 0.000 0.452 96 A N 0.582 123.343 122.820 -0.098 0.000 1.877 96 A HA -0.151 4.168 4.320 -0.002 0.000 0.216 96 A C 2.569 180.106 177.584 -0.078 0.000 1.186 96 A CA 1.449 53.442 52.037 -0.074 0.000 0.620 96 A CB -0.816 18.137 19.000 -0.079 0.000 0.822 96 A HN 0.153 nan 8.150 nan 0.000 0.443 97 V N -0.373 119.479 119.914 -0.102 0.000 2.295 97 V HA -0.230 3.889 4.120 -0.002 0.000 0.246 97 V C 2.755 178.806 176.094 -0.071 0.000 1.049 97 V CA 2.500 64.748 62.300 -0.087 0.000 1.024 97 V CB -1.269 30.491 31.823 -0.105 0.000 0.648 97 V HN 0.608 nan 8.190 nan 0.000 0.447 98 T N -0.587 113.917 114.554 -0.082 0.000 2.708 98 T HA -0.252 4.096 4.350 -0.002 0.000 0.266 98 T C 1.955 176.626 174.700 -0.047 0.000 1.037 98 T CA 1.736 63.797 62.100 -0.065 0.000 1.146 98 T CB -0.249 68.574 68.868 -0.074 0.000 0.865 98 T HN 0.543 nan 8.240 nan 0.000 0.435 99 Q N 0.079 119.851 119.800 -0.047 0.000 2.084 99 Q HA -0.018 4.321 4.340 -0.002 0.000 0.202 99 Q C 2.724 178.707 176.000 -0.028 0.000 0.978 99 Q CA 1.353 57.137 55.803 -0.033 0.000 0.844 99 Q CB -0.403 28.318 28.738 -0.029 0.000 0.898 99 Q HN 0.588 nan 8.270 nan 0.000 0.426 100 G N 0.807 109.588 108.800 -0.032 0.000 2.404 100 G HA2 -0.192 3.766 3.960 -0.002 0.000 0.215 100 G HA3 -0.192 3.766 3.960 -0.002 0.000 0.215 100 G C 1.399 176.285 174.900 -0.023 0.000 1.174 100 G CA 0.402 45.486 45.100 -0.027 0.000 0.780 100 G HN 0.157 nan 8.290 nan 0.000 0.537 101 L N 0.578 121.784 121.223 -0.027 0.000 2.093 101 L HA -0.066 4.272 4.340 -0.002 0.000 0.208 101 L C 3.138 179.998 176.870 -0.017 0.000 1.085 101 L CA 1.461 56.288 54.840 -0.022 0.000 0.755 101 L CB -0.822 41.222 42.059 -0.025 0.000 0.904 101 L HN 0.180 nan 8.230 nan 0.000 0.435 102 T N -0.755 113.787 114.554 -0.019 0.000 2.777 102 T HA -0.209 4.139 4.350 -0.002 0.000 0.266 102 T C 1.984 176.678 174.700 -0.011 0.000 1.040 102 T CA 1.353 63.444 62.100 -0.015 0.000 1.141 102 T CB -0.193 68.665 68.868 -0.017 0.000 0.868 102 T HN 0.281 nan 8.240 nan 0.000 0.444 103 R N 0.812 121.305 120.500 -0.012 0.000 2.073 103 R HA -0.080 4.258 4.340 -0.002 0.000 0.234 103 R C 2.294 178.591 176.300 -0.006 0.000 1.134 103 R CA 1.283 57.378 56.100 -0.009 0.000 0.952 103 R CB -0.661 29.633 30.300 -0.009 0.000 0.850 103 R HN 0.204 nan 8.270 nan 0.000 0.433 104 V N 1.304 121.214 119.914 -0.006 0.000 2.287 104 V HA -0.295 3.824 4.120 -0.002 0.000 0.248 104 V C 2.529 178.623 176.094 0.001 0.000 1.053 104 V CA 2.153 64.451 62.300 -0.002 0.000 1.027 104 V CB -0.586 31.235 31.823 -0.004 0.000 0.646 104 V HN 0.671 nan 8.190 nan 0.000 0.447 105 S N 0.198 115.897 115.700 -0.002 0.000 2.370 105 S HA -0.175 4.293 4.470 -0.002 0.000 0.226 105 S C 1.938 176.540 174.600 0.003 0.000 1.033 105 S CA 1.794 59.994 58.200 0.001 0.000 1.011 105 S CB -0.633 62.566 63.200 -0.001 0.000 0.852 105 S HN 0.524 nan 8.310 nan 0.000 0.457 106 L N 1.052 122.276 121.223 0.001 0.000 2.209 106 L HA 0.035 4.374 4.340 -0.002 0.000 0.207 106 L C 2.336 179.208 176.870 0.002 0.000 1.094 106 L CA 1.017 55.858 54.840 0.001 0.000 0.790 106 L CB -0.614 41.445 42.059 -0.001 0.000 0.932 106 L HN 0.192 nan 8.230 nan 0.000 0.447 107 D N 0.061 120.462 120.400 0.002 0.000 2.123 107 D HA -0.166 4.473 4.640 -0.002 0.000 0.196 107 D C 2.260 178.563 176.300 0.006 0.000 0.992 107 D CA 1.864 55.866 54.000 0.003 0.000 0.833 107 D CB -0.020 40.782 40.800 0.003 0.000 0.954 107 D HN 0.311 nan 8.370 nan 0.000 0.455 108 S N -1.196 114.509 115.700 0.008 0.000 2.556 108 S HA 0.101 4.570 4.470 -0.002 0.000 0.216 108 S C 0.679 175.286 174.600 0.013 0.000 0.970 108 S CA 0.126 58.333 58.200 0.012 0.000 0.912 108 S CB 0.212 63.422 63.200 0.017 0.000 0.790 108 S HN -0.016 nan 8.310 nan 0.000 0.504 109 S N 1.031 116.737 115.700 0.010 0.000 3.549 109 S HA -0.127 4.342 4.470 -0.002 0.000 0.366 109 S C -0.078 174.531 174.600 0.015 0.000 1.012 109 S CA 1.033 59.239 58.200 0.011 0.000 1.141 109 S CB -2.249 60.957 63.200 0.011 0.000 0.910 109 S HN 0.782 nan 8.310 nan 0.000 0.471 110 T N 2.232 116.795 114.554 0.015 0.000 2.848 110 T HA 0.517 4.865 4.350 -0.002 0.000 0.285 110 T C -2.846 171.863 174.700 0.015 0.000 0.995 110 T CA -1.526 60.586 62.100 0.020 0.000 0.970 110 T CB 1.963 70.847 68.868 0.028 0.000 0.976 110 T HN -0.181 nan 8.240 nan 0.000 0.441 111 P HA 0.222 nan 4.420 nan 0.000 0.267 111 P C -0.747 176.556 177.300 0.005 0.000 1.205 111 P CA -0.313 62.792 63.100 0.009 0.000 0.765 111 P CB 0.253 31.958 31.700 0.009 0.000 0.828 112 I N 2.521 123.090 120.570 -0.000 0.000 2.428 112 I HA 0.349 4.517 4.170 -0.002 0.000 0.279 112 I C 0.500 176.612 176.117 -0.008 0.000 1.040 112 I CA -1.247 60.050 61.300 -0.006 0.000 1.171 112 I CB 0.564 38.560 38.000 -0.008 0.000 1.312 112 I HN 0.271 nan 8.210 nan 0.000 0.470 113 A N 5.683 128.498 122.820 -0.008 0.000 2.401 113 A HA 0.267 4.586 4.320 -0.002 0.000 0.259 113 A C 0.412 177.990 177.584 -0.009 0.000 1.103 113 A CA -0.308 51.724 52.037 -0.007 0.000 0.789 113 A CB 0.243 19.240 19.000 -0.005 0.000 1.035 113 A HN 0.695 nan 8.150 nan 0.000 0.491 114 N N 2.119 120.813 118.700 -0.009 0.000 2.500 114 N HA 0.271 5.009 4.740 -0.002 0.000 0.236 114 N C 0.313 175.820 175.510 -0.006 0.000 1.022 114 N CA 0.348 53.391 53.050 -0.011 0.000 0.935 114 N CB 1.018 39.495 38.487 -0.015 0.000 1.147 114 N HN 0.674 nan 8.380 nan 0.000 0.512 115 G N 2.446 111.244 108.800 -0.003 0.000 4.098 115 G HA2 0.213 4.172 3.960 -0.002 0.000 0.300 115 G HA3 0.213 4.172 3.960 -0.002 0.000 0.300 115 G C -0.242 174.664 174.900 0.009 0.000 1.187 115 G CA -0.178 44.925 45.100 0.004 0.000 0.964 115 G HN 0.367 nan 8.290 nan 0.000 0.559 116 V N 2.140 122.056 119.914 0.003 0.000 2.348 116 V HA 0.302 4.420 4.120 -0.002 0.000 0.270 116 V C 0.443 176.545 176.094 0.012 0.000 1.037 116 V CA -0.636 61.668 62.300 0.006 0.000 0.872 116 V CB 1.093 32.907 31.823 -0.016 0.000 1.002 116 V HN 0.246 nan 8.190 nan 0.000 0.464 117 L N 5.024 126.266 121.223 0.033 0.000 2.426 117 L HA 0.405 4.744 4.340 -0.002 0.000 0.271 117 L C 0.638 177.550 176.870 0.069 0.000 1.169 117 L CA 0.184 55.050 54.840 0.044 0.000 0.836 117 L CB 1.027 43.113 42.059 0.045 0.000 1.112 117 L HN 0.799 nan 8.230 nan 0.000 0.465 118 T N -1.447 113.166 114.554 0.098 0.000 3.077 118 T HA 0.457 4.806 4.350 -0.002 0.000 0.359 118 T C -0.264 174.608 174.700 0.287 0.000 1.108 118 T CA -0.760 61.467 62.100 0.212 0.000 1.170 118 T CB 0.926 69.849 68.868 0.091 0.000 1.045 118 T HN 0.676 nan 8.240 nan 0.000 0.505 119 T N 0.219 114.918 114.554 0.242 0.000 2.930 119 T HA 0.518 4.867 4.350 -0.002 0.000 0.290 119 T C 0.639 175.252 174.700 -0.145 0.000 1.052 119 T CA -0.939 61.190 62.100 0.049 0.000 1.017 119 T CB 1.632 70.504 68.868 0.007 0.000 1.137 119 T HN 0.184 nan 8.240 nan 0.000 0.511 120 N N 0.690 119.282 118.700 -0.181 0.000 2.376 120 N HA 0.097 4.835 4.740 -0.002 0.000 0.177 120 N C 0.848 176.258 175.510 -0.167 0.000 1.024 120 N CA 1.034 53.928 53.050 -0.260 0.000 0.893 120 N CB 0.054 38.428 38.487 -0.188 0.000 0.980 120 N HN 0.953 nan 8.380 nan 0.000 0.439 121 T N -3.247 111.245 114.554 -0.103 0.000 2.906 121 T HA 0.308 4.656 4.350 -0.002 0.000 0.295 121 T C 0.764 175.425 174.700 -0.066 0.000 1.075 121 T CA -0.800 61.257 62.100 -0.072 0.000 1.005 121 T CB 2.794 71.630 68.868 -0.054 0.000 1.136 121 T HN -0.067 nan 8.240 nan 0.000 0.498 122 E N 0.150 120.314 120.200 -0.060 0.000 2.110 122 E HA -0.207 4.142 4.350 -0.002 0.000 0.193 122 E C 1.744 178.314 176.600 -0.051 0.000 0.988 122 E CA 1.119 57.475 56.400 -0.073 0.000 0.804 122 E CB 0.018 29.688 29.700 -0.051 0.000 0.745 122 E HN 0.768 nan 8.360 nan 0.000 0.458 123 E N 0.631 120.810 120.200 -0.035 0.000 2.085 123 E HA -0.270 4.079 4.350 -0.002 0.000 0.194 123 E C 2.019 178.603 176.600 -0.025 0.000 0.994 123 E CA 1.471 57.856 56.400 -0.025 0.000 0.801 123 E CB -0.034 29.654 29.700 -0.021 0.000 0.743 123 E HN 0.418 nan 8.360 nan 0.000 0.453 124 Q N -0.225 119.557 119.800 -0.030 0.000 2.084 124 Q HA -0.148 4.190 4.340 -0.002 0.000 0.202 124 Q C 2.183 178.171 176.000 -0.019 0.000 0.978 124 Q CA 1.632 57.421 55.803 -0.023 0.000 0.844 124 Q CB -0.178 28.544 28.738 -0.027 0.000 0.898 124 Q HN 0.327 nan 8.270 nan 0.000 0.426 125 A N 0.721 123.522 122.820 -0.031 0.000 1.873 125 A HA -0.147 4.171 4.320 -0.002 0.000 0.215 125 A C 2.066 179.639 177.584 -0.018 0.000 1.186 125 A CA 1.034 53.054 52.037 -0.027 0.000 0.616 125 A CB -0.701 18.261 19.000 -0.063 0.000 0.823 125 A HN 0.291 nan 8.150 nan 0.000 0.442 126 L N -0.492 120.717 121.223 -0.023 0.000 2.079 126 L HA -0.212 4.127 4.340 -0.002 0.000 0.210 126 L C 2.158 179.025 176.870 -0.005 0.000 1.081 126 L CA 1.652 56.485 54.840 -0.011 0.000 0.752 126 L CB -0.505 41.547 42.059 -0.012 0.000 0.896 126 L HN 0.339 nan 8.230 nan 0.000 0.433 127 D N -0.100 120.295 120.400 -0.007 0.000 2.348 127 D HA -0.103 4.536 4.640 -0.002 0.000 0.216 127 D C 1.801 178.100 176.300 -0.001 0.000 0.970 127 D CA 0.824 54.821 54.000 -0.004 0.000 0.889 127 D CB 0.233 41.029 40.800 -0.006 0.000 0.912 127 D HN 0.166 nan 8.370 nan 0.000 0.524 128 R N -1.067 119.433 120.500 0.001 0.000 2.508 128 R HA 0.410 4.749 4.340 -0.002 0.000 0.300 128 R C 1.010 177.315 176.300 0.009 0.000 0.970 128 R CA 0.247 56.350 56.100 0.005 0.000 1.102 128 R CB 0.981 31.285 30.300 0.007 0.000 1.246 128 R HN -0.036 nan 8.270 nan 0.000 0.539 129 A N 0.365 123.190 122.820 0.009 0.000 2.348 129 A HA 0.315 4.634 4.320 -0.002 0.000 0.224 129 A C 1.246 178.837 177.584 0.012 0.000 1.227 129 A CA 0.386 52.432 52.037 0.014 0.000 0.885 129 A CB 0.135 19.145 19.000 0.017 0.000 0.933 129 A HN 0.299 nan 8.150 nan 0.000 0.506 130 G N -0.064 108.741 108.800 0.009 0.000 2.273 130 G HA2 -0.239 3.719 3.960 -0.002 0.000 0.280 130 G HA3 -0.239 3.719 3.960 -0.002 0.000 0.280 130 G C 0.155 175.060 174.900 0.008 0.000 1.047 130 G CA 0.581 45.685 45.100 0.008 0.000 0.869 130 G HN 0.458 nan 8.290 nan 0.000 0.502 131 L N -0.965 120.262 121.223 0.008 0.000 2.475 131 L HA 0.261 4.599 4.340 -0.002 0.000 0.250 131 L C -0.019 176.854 176.870 0.005 0.000 1.224 131 L CA -1.551 53.293 54.840 0.007 0.000 0.821 131 L CB 0.295 42.359 42.059 0.007 0.000 1.141 131 L HN -0.050 nan 8.230 nan 0.000 0.494 132 P HA -0.176 nan 4.420 nan 0.000 0.216 132 P C 1.063 178.364 177.300 0.002 0.000 1.154 132 P CA 1.582 64.684 63.100 0.003 0.000 0.865 132 P CB -0.019 31.683 31.700 0.003 0.000 0.789 133 T N -5.464 109.091 114.554 0.002 0.000 3.122 133 T HA 0.197 4.546 4.350 -0.002 0.000 0.250 133 T C 0.685 175.386 174.700 0.000 0.000 1.067 133 T CA -0.316 61.785 62.100 0.001 0.000 0.966 133 T CB -0.621 68.247 68.868 0.000 0.000 1.002 133 T HN -0.136 nan 8.240 nan 0.000 0.542 134 S N 1.251 116.952 115.700 0.001 0.000 2.572 134 S HA 0.544 5.012 4.470 -0.002 0.000 0.279 134 S C 1.670 176.271 174.600 0.001 0.000 1.341 134 S CA -0.191 58.010 58.200 0.001 0.000 1.043 134 S CB 0.994 64.195 63.200 0.003 0.000 0.887 134 S HN 0.570 nan 8.310 nan 0.000 0.516 135 A N 2.104 124.924 122.820 0.000 0.000 1.969 135 A HA 0.023 4.341 4.320 -0.002 0.000 0.218 135 A C 0.808 178.393 177.584 0.001 0.000 1.169 135 A CA 1.056 53.094 52.037 0.000 0.000 0.635 135 A CB -0.309 18.690 19.000 -0.001 0.000 0.810 135 A HN 0.907 nan 8.150 nan 0.000 0.445 136 E N -2.268 117.934 120.200 0.002 0.000 2.454 136 E HA 0.491 4.839 4.350 -0.002 0.000 0.279 136 E C -2.031 174.572 176.600 0.005 0.000 1.029 136 E CA -0.905 55.497 56.400 0.003 0.000 0.831 136 E CB 0.841 30.543 29.700 0.003 0.000 1.405 136 E HN -0.086 nan 8.360 nan 0.000 0.463 137 D N 0.343 120.746 120.400 0.006 0.000 2.389 137 D HA 0.184 4.823 4.640 -0.002 0.000 0.256 137 D C -0.029 176.276 176.300 0.008 0.000 1.239 137 D CA -0.561 53.444 54.000 0.007 0.000 0.925 137 D CB 1.223 42.027 40.800 0.007 0.000 1.145 137 D HN 0.321 nan 8.370 nan 0.000 0.542 138 K N 1.678 122.083 120.400 0.009 0.000 2.283 138 K HA 0.018 4.337 4.320 -0.002 0.000 0.202 138 K C 1.731 178.336 176.600 0.009 0.000 1.048 138 K CA 0.771 57.063 56.287 0.009 0.000 0.948 138 K CB -0.199 32.307 32.500 0.011 0.000 0.742 138 K HN 0.519 nan 8.250 nan 0.000 0.458 139 G N 1.070 109.877 108.800 0.011 0.000 2.394 139 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.215 139 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.215 139 G C 1.718 176.622 174.900 0.006 0.000 1.165 139 G CA 0.921 46.026 45.100 0.010 0.000 0.784 139 G HN 0.349 nan 8.290 nan 0.000 0.535 140 A N 0.685 123.509 122.820 0.007 0.000 1.883 140 A HA -0.130 4.188 4.320 -0.002 0.000 0.217 140 A C 2.331 179.917 177.584 0.004 0.000 1.186 140 A CA 2.030 54.070 52.037 0.005 0.000 0.624 140 A CB -0.550 18.453 19.000 0.005 0.000 0.822 140 A HN 0.443 nan 8.150 nan 0.000 0.444 141 Q N -0.724 119.078 119.800 0.004 0.000 2.096 141 Q HA -0.146 4.192 4.340 -0.002 0.000 0.204 141 Q C 2.421 178.423 176.000 0.002 0.000 0.982 141 Q CA 1.507 57.312 55.803 0.003 0.000 0.850 141 Q CB -0.420 28.320 28.738 0.004 0.000 0.901 141 Q HN 0.696 nan 8.270 nan 0.000 0.422 142 A N 0.423 123.244 122.820 0.002 0.000 1.933 142 A HA -0.165 4.154 4.320 -0.002 0.000 0.218 142 A C 2.208 179.792 177.584 -0.000 0.000 1.175 142 A CA 1.810 53.847 52.037 0.001 0.000 0.628 142 A CB -0.719 18.281 19.000 0.000 0.000 0.814 142 A HN 0.322 nan 8.150 nan 0.000 0.444 143 T N -0.412 114.143 114.554 0.001 0.000 2.857 143 T HA -0.072 4.276 4.350 -0.002 0.000 0.266 143 T C 1.872 176.574 174.700 0.002 0.000 1.048 143 T CA 1.391 63.492 62.100 0.000 0.000 1.139 143 T CB -0.345 68.523 68.868 0.001 0.000 0.874 143 T HN 0.166 nan 8.240 nan 0.000 0.455 144 V N 1.900 121.815 119.914 0.002 0.000 2.343 144 V HA -0.175 3.943 4.120 -0.002 0.000 0.247 144 V C 2.920 179.016 176.094 0.003 0.000 1.051 144 V CA 1.728 64.029 62.300 0.003 0.000 1.036 144 V CB -1.244 30.580 31.823 0.003 0.000 0.654 144 V HN 0.524 nan 8.190 nan 0.000 0.451 145 A N 0.015 122.836 122.820 0.002 0.000 1.902 145 A HA -0.099 4.219 4.320 -0.002 0.000 0.217 145 A C 2.443 180.029 177.584 0.003 0.000 1.181 145 A CA 2.098 54.136 52.037 0.002 0.000 0.623 145 A CB -0.810 18.190 19.000 0.001 0.000 0.818 145 A HN 0.567 nan 8.150 nan 0.000 0.443 146 A N -0.144 122.678 122.820 0.003 0.000 1.865 146 A HA -0.078 4.240 4.320 -0.002 0.000 0.217 146 A C 2.196 179.784 177.584 0.007 0.000 1.191 146 A CA 1.598 53.638 52.037 0.004 0.000 0.623 146 A CB -0.676 18.325 19.000 0.001 0.000 0.826 146 A HN 0.474 nan 8.150 nan 0.000 0.444 147 L N -0.914 120.313 121.223 0.007 0.000 2.056 147 L HA -0.175 4.163 4.340 -0.002 0.000 0.207 147 L C 3.116 179.989 176.870 0.006 0.000 1.078 147 L CA 1.043 55.888 54.840 0.008 0.000 0.749 147 L CB -0.607 41.456 42.059 0.007 0.000 0.901 147 L HN 0.449 nan 8.230 nan 0.000 0.433 148 A N -0.251 122.572 122.820 0.005 0.000 1.902 148 A HA -0.188 4.130 4.320 -0.002 0.000 0.217 148 A C 2.358 179.946 177.584 0.006 0.000 1.181 148 A CA 2.330 54.370 52.037 0.004 0.000 0.623 148 A CB -0.886 18.116 19.000 0.004 0.000 0.818 148 A HN 0.399 nan 8.150 nan 0.000 0.443 149 T N 0.251 114.809 114.554 0.007 0.000 2.821 149 T HA 0.059 4.407 4.350 -0.002 0.000 0.267 149 T C 2.211 176.917 174.700 0.011 0.000 1.046 149 T CA 1.339 63.444 62.100 0.008 0.000 1.139 149 T CB -0.409 68.463 68.868 0.008 0.000 0.871 149 T HN 0.580 nan 8.240 nan 0.000 0.454 150 A N 1.423 124.250 122.820 0.012 0.000 1.902 150 A HA 0.014 4.333 4.320 -0.002 0.000 0.217 150 A C 2.304 179.894 177.584 0.010 0.000 1.181 150 A CA 1.171 53.217 52.037 0.014 0.000 0.623 150 A CB -0.860 18.150 19.000 0.018 0.000 0.818 150 A HN 0.461 nan 8.150 nan 0.000 0.443 151 L N -0.915 120.311 121.223 0.005 0.000 2.046 151 L HA -0.160 4.179 4.340 -0.002 0.000 0.208 151 L C 2.819 179.690 176.870 0.001 0.000 1.077 151 L CA 1.765 56.604 54.840 -0.002 0.000 0.747 151 L CB -0.967 41.089 42.059 -0.005 0.000 0.896 151 L HN 0.344 nan 8.230 nan 0.000 0.432 152 T N 0.384 114.943 114.554 0.007 0.000 2.684 152 T HA -0.193 4.156 4.350 -0.002 0.000 0.267 152 T C 1.959 176.673 174.700 0.023 0.000 1.036 152 T CA 1.346 63.454 62.100 0.014 0.000 1.148 152 T CB -0.263 68.612 68.868 0.013 0.000 0.863 152 T HN 0.191 nan 8.240 nan 0.000 0.436 153 L N 0.338 121.574 121.223 0.022 0.000 2.093 153 L HA -0.037 4.302 4.340 -0.002 0.000 0.208 153 L C 2.797 179.691 176.870 0.041 0.000 1.085 153 L CA 1.159 56.016 54.840 0.029 0.000 0.755 153 L CB -0.426 41.647 42.059 0.023 0.000 0.904 153 L HN 0.162 nan 8.230 nan 0.000 0.435 154 R N 0.366 120.883 120.500 0.028 0.000 2.096 154 R HA -0.238 4.101 4.340 -0.002 0.000 0.235 154 R C 2.206 178.536 176.300 0.051 0.000 1.127 154 R CA 1.725 57.841 56.100 0.026 0.000 0.968 154 R CB -0.014 30.279 30.300 -0.012 0.000 0.861 154 R HN 0.201 nan 8.270 nan 0.000 0.440 155 E N 0.355 120.580 120.200 0.041 0.000 2.107 155 E HA -0.094 4.254 4.350 -0.002 0.000 0.191 155 E C 1.841 178.591 176.600 0.250 0.000 0.982 155 E CA 1.089 57.552 56.400 0.105 0.000 0.809 155 E CB -0.105 29.622 29.700 0.045 0.000 0.756 155 E HN 0.416 nan 8.360 nan 0.000 0.459 156 L N -0.033 121.266 121.223 0.126 0.000 2.156 156 L HA -0.008 4.331 4.340 -0.002 0.000 0.208 156 L C 1.532 178.443 176.870 0.069 0.000 1.095 156 L CA 0.640 55.530 54.840 0.084 0.000 0.770 156 L CB -0.171 41.915 42.059 0.046 0.000 0.914 156 L HN 0.001 nan 8.230 nan 0.000 0.439 157 R N -0.261 120.300 120.500 0.102 0.000 2.517 157 R HA 0.489 4.828 4.340 -0.002 0.000 0.250 157 R C 0.194 176.533 176.300 0.066 0.000 1.213 157 R CA -0.370 55.771 56.100 0.068 0.000 1.146 157 R CB 0.271 30.610 30.300 0.066 0.000 1.279 157 R HN 0.017 nan 8.270 nan 0.000 0.597 158 A N 1.962 124.797 122.820 0.025 0.000 2.492 158 A HA 0.165 4.483 4.320 -0.002 0.000 0.254 158 A C -0.504 177.113 177.584 0.054 0.000 1.091 158 A CA 0.242 52.260 52.037 -0.032 0.000 0.768 158 A CB -0.317 18.676 19.000 -0.013 0.000 1.028 158 A HN 0.823 nan 8.150 nan 0.000 0.498 159 H N -0.068 119.001 119.070 -0.000 0.000 3.085 159 H HA 0.793 5.347 4.556 -0.002 0.000 0.356 159 H C -1.050 174.278 175.328 -0.000 0.000 1.178 159 H CA -0.126 55.922 56.048 -0.000 0.000 1.214 159 H CB 1.013 30.775 29.762 -0.000 0.000 1.881 159 H HN 0.751 nan 8.280 nan 0.000 0.538 160 S N 0.000 115.748 115.700 0.080 0.000 2.498 160 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 160 S CA 0.000 58.213 58.200 0.021 0.000 1.107 160 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517