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 2ouw_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXATVRLLDD AEISTLPEVK AVFDDIRATR GSDFVNNIWR GLANDPALLK DATA SEQUENCE RTWEQVKTVX VGEGALDPLT REXIYLAVST ANSCSYCAHS HTAAARAKGX DATA SEQUENCE TPAQHAEVLA IIGLAAQTNA LVTAXQIPVD EAFLV 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 0 G C 0.000 174.900 174.900 -0.000 0.000 0.946 0 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 3 T N -1.511 113.027 114.554 -0.026 0.000 3.129 3 T HA 0.399 4.751 4.350 0.003 0.000 0.251 3 T C 0.650 175.339 174.700 -0.019 0.000 1.117 3 T CA 1.000 63.088 62.100 -0.019 0.000 1.034 3 T CB -1.249 67.608 68.868 -0.019 0.000 0.968 3 T HN 2.053 nan 8.240 nan 0.000 0.526 4 V N -1.327 118.573 119.914 -0.024 0.000 3.102 4 V HA 0.713 4.835 4.120 0.003 0.000 0.312 4 V C -0.354 175.729 176.094 -0.018 0.000 1.135 4 V CA -1.969 60.320 62.300 -0.019 0.000 1.022 4 V CB 2.011 33.821 31.823 -0.022 0.000 1.056 4 V HN 0.437 nan 8.190 nan 0.000 0.436 5 R N 1.930 122.422 120.500 -0.013 0.000 2.582 5 R HA 0.620 4.962 4.340 0.003 0.000 0.271 5 R C -0.962 175.332 176.300 -0.010 0.000 1.078 5 R CA -0.637 55.457 56.100 -0.011 0.000 1.127 5 R CB 0.632 30.925 30.300 -0.011 0.000 1.038 5 R HN 0.736 nan 8.270 nan 0.000 0.500 6 L N 3.266 124.485 121.223 -0.006 0.000 2.264 6 L HA 0.253 4.595 4.340 0.003 0.000 0.287 6 L C -0.520 176.350 176.870 -0.000 0.000 1.039 6 L CA -1.135 53.708 54.840 0.005 0.000 0.829 6 L CB 1.066 43.133 42.059 0.012 0.000 1.211 6 L HN 0.403 nan 8.230 nan 0.000 0.427 7 L N 3.560 124.776 121.223 -0.012 0.000 2.499 7 L HA 0.028 4.370 4.340 0.003 0.000 0.273 7 L C 0.464 177.286 176.870 -0.080 0.000 1.195 7 L CA 0.353 55.156 54.840 -0.061 0.000 0.882 7 L CB 0.118 42.112 42.059 -0.108 0.000 1.133 7 L HN 0.563 nan 8.230 nan 0.000 0.483 8 D N 0.567 120.921 120.400 -0.077 0.000 2.432 8 D HA 0.135 4.777 4.640 0.003 0.000 0.258 8 D C 0.407 176.630 176.300 -0.127 0.000 1.146 8 D CA -0.536 53.424 54.000 -0.067 0.000 1.015 8 D CB 0.592 41.374 40.800 -0.031 0.000 1.107 8 D HN 0.382 nan 8.370 nan 0.000 0.529 9 D N -0.253 120.091 120.400 -0.094 0.000 2.144 9 D HA -0.117 4.525 4.640 0.003 0.000 0.199 9 D C 1.986 178.222 176.300 -0.107 0.000 0.984 9 D CA 1.746 55.674 54.000 -0.119 0.000 0.834 9 D CB -0.508 40.264 40.800 -0.048 0.000 0.955 9 D HN 0.547 nan 8.370 nan 0.000 0.465 10 A N 0.977 123.754 122.820 -0.071 0.000 1.883 10 A HA -0.244 4.078 4.320 0.003 0.000 0.217 10 A C 2.144 179.684 177.584 -0.074 0.000 1.186 10 A CA 1.848 53.850 52.037 -0.059 0.000 0.624 10 A CB -0.601 18.375 19.000 -0.040 0.000 0.822 10 A HN 0.249 nan 8.150 nan 0.000 0.444 11 E N -0.484 119.663 120.200 -0.087 0.000 2.107 11 E HA -0.108 4.244 4.350 0.003 0.000 0.191 11 E C 1.836 178.362 176.600 -0.123 0.000 0.982 11 E CA 0.922 57.268 56.400 -0.090 0.000 0.809 11 E CB -0.186 29.465 29.700 -0.083 0.000 0.756 11 E HN 0.675 nan 8.360 nan 0.000 0.459 12 I N 0.675 121.130 120.570 -0.191 0.000 2.361 12 I HA -0.252 3.920 4.170 0.003 0.000 0.251 12 I C 2.343 178.362 176.117 -0.163 0.000 1.133 12 I CA 0.558 61.706 61.300 -0.252 0.000 1.413 12 I CB -0.169 37.534 38.000 -0.496 0.000 1.073 12 I HN 0.050 nan 8.210 nan 0.000 0.424 13 S N 0.325 115.952 115.700 -0.122 0.000 2.389 13 S HA -0.239 4.233 4.470 0.003 0.000 0.231 13 S C 1.869 176.433 174.600 -0.060 0.000 1.052 13 S CA 2.255 60.409 58.200 -0.077 0.000 1.053 13 S CB -0.558 62.607 63.200 -0.058 0.000 0.886 13 S HN 0.680 nan 8.310 nan 0.000 0.456 14 T N -0.975 113.542 114.554 -0.060 0.000 3.145 14 T HA 0.413 4.765 4.350 0.003 0.000 0.255 14 T C 0.225 174.899 174.700 -0.044 0.000 1.039 14 T CA -0.131 61.942 62.100 -0.044 0.000 0.928 14 T CB -0.279 68.566 68.868 -0.038 0.000 1.029 14 T HN 0.166 nan 8.240 nan 0.000 0.554 15 L N 1.247 122.436 121.223 -0.057 0.000 2.387 15 L HA 0.441 4.783 4.340 0.003 0.000 0.259 15 L C -1.018 175.829 176.870 -0.038 0.000 1.050 15 L CA -1.680 53.131 54.840 -0.049 0.000 0.922 15 L CB 1.381 43.400 42.059 -0.067 0.000 1.280 15 L HN -0.002 nan 8.230 nan 0.000 0.449 16 P HA -0.244 nan 4.420 nan 0.000 0.216 16 P C 1.344 178.644 177.300 0.000 0.000 1.153 16 P CA 1.935 65.028 63.100 -0.012 0.000 0.858 16 P CB 0.373 32.069 31.700 -0.007 0.000 0.789 17 E N -1.494 118.711 120.200 0.008 0.000 2.110 17 E HA -0.117 4.235 4.350 0.003 0.000 0.193 17 E C 2.198 178.820 176.600 0.038 0.000 0.988 17 E CA 1.363 57.778 56.400 0.025 0.000 0.804 17 E CB -1.060 28.658 29.700 0.030 0.000 0.745 17 E HN 0.411 nan 8.360 nan 0.000 0.458 18 V N 0.473 120.400 119.914 0.021 0.000 2.446 18 V HA -0.084 4.038 4.120 0.003 0.000 0.244 18 V C 2.424 178.541 176.094 0.037 0.000 1.039 18 V CA 1.773 64.096 62.300 0.038 0.000 1.045 18 V CB -0.408 31.395 31.823 -0.035 0.000 0.681 18 V HN 0.255 nan 8.190 nan 0.000 0.459 19 K N 0.633 121.018 120.400 -0.026 0.000 2.147 19 K HA -0.138 4.184 4.320 0.003 0.000 0.205 19 K C 2.176 178.792 176.600 0.027 0.000 1.049 19 K CA 1.347 57.623 56.287 -0.017 0.000 0.936 19 K CB -0.338 32.136 32.500 -0.044 0.000 0.722 19 K HN 0.410 nan 8.250 nan 0.000 0.446 20 A N 0.469 123.302 122.820 0.022 0.000 1.917 20 A HA -0.163 4.159 4.320 0.003 0.000 0.219 20 A C 2.196 179.784 177.584 0.006 0.000 1.182 20 A CA 1.935 53.984 52.037 0.020 0.000 0.633 20 A CB -0.660 18.358 19.000 0.029 0.000 0.819 20 A HN 0.183 nan 8.150 nan 0.000 0.448 21 V N -1.801 118.122 119.914 0.015 0.000 2.346 21 V HA -0.145 3.977 4.120 0.003 0.000 0.244 21 V C 2.253 178.155 176.094 -0.320 0.000 1.037 21 V CA 1.711 63.940 62.300 -0.119 0.000 1.029 21 V CB -0.872 30.919 31.823 -0.053 0.000 0.663 21 V HN 0.527 nan 8.190 nan 0.000 0.454 22 F N 0.882 120.638 119.950 -0.324 0.000 2.171 22 F HA -0.147 4.382 4.527 0.003 0.000 0.300 22 F C 2.254 177.865 175.800 -0.314 0.000 1.090 22 F CA 1.608 59.392 58.000 -0.359 0.000 1.293 22 F CB -0.567 38.300 39.000 -0.221 0.000 1.013 22 F HN 0.222 nan 8.300 nan 0.000 0.486 23 D N -0.171 120.206 120.400 -0.039 0.000 2.117 23 D HA -0.190 4.452 4.640 0.003 0.000 0.197 23 D C 1.916 178.144 176.300 -0.120 0.000 0.987 23 D CA 1.499 55.461 54.000 -0.063 0.000 0.829 23 D CB -0.541 40.246 40.800 -0.022 0.000 0.961 23 D HN 0.232 nan 8.370 nan 0.000 0.460 24 D N -0.029 120.283 120.400 -0.146 0.000 2.117 24 D HA -0.071 4.571 4.640 0.003 0.000 0.197 24 D C 2.155 178.323 176.300 -0.220 0.000 0.987 24 D CA 0.554 54.502 54.000 -0.086 0.000 0.829 24 D CB -0.102 40.737 40.800 0.066 0.000 0.961 24 D HN 0.152 nan 8.370 nan 0.000 0.460 25 I N -0.049 120.076 120.570 -0.742 0.000 2.179 25 I HA -0.244 3.928 4.170 0.003 0.000 0.242 25 I C 2.571 178.393 176.117 -0.493 0.000 1.088 25 I CA 1.034 61.681 61.300 -1.090 0.000 1.357 25 I CB -0.193 36.804 38.000 -1.671 0.000 1.051 25 I HN -0.011 nan 8.210 nan 0.000 0.409 26 R N 0.587 120.871 120.500 -0.359 0.000 2.075 26 R HA -0.068 4.274 4.340 0.003 0.000 0.232 26 R C 2.458 178.701 176.300 -0.096 0.000 1.126 26 R CA 1.350 57.336 56.100 -0.189 0.000 0.963 26 R CB -0.454 29.770 30.300 -0.126 0.000 0.858 26 R HN 0.347 nan 8.270 nan 0.000 0.435 27 A N 0.287 123.062 122.820 -0.076 0.000 1.972 27 A HA -0.145 4.177 4.320 0.003 0.000 0.219 27 A C 2.035 179.623 177.584 0.006 0.000 1.169 27 A CA 1.832 53.855 52.037 -0.023 0.000 0.635 27 A CB -0.518 18.477 19.000 -0.009 0.000 0.810 27 A HN 0.259 nan 8.150 nan 0.000 0.446 28 T N -0.830 113.739 114.554 0.024 0.000 2.894 28 T HA -0.001 4.351 4.350 0.003 0.000 0.258 28 T C 1.859 176.595 174.700 0.060 0.000 1.043 28 T CA 1.067 63.222 62.100 0.092 0.000 1.141 28 T CB -0.100 68.938 68.868 0.283 0.000 0.873 28 T HN 0.498 nan 8.240 nan 0.000 0.449 29 R N 0.453 120.964 120.500 0.019 0.000 2.310 29 R HA 0.246 4.587 4.340 0.003 0.000 0.202 29 R C 1.735 178.039 176.300 0.007 0.000 0.933 29 R CA 0.411 56.518 56.100 0.013 0.000 1.054 29 R CB 0.097 30.383 30.300 -0.023 0.000 0.985 29 R HN 0.446 nan 8.270 nan 0.000 0.489 30 G N 1.028 109.828 108.800 -0.000 0.000 2.186 30 G HA2 -0.324 3.638 3.960 0.003 0.000 0.266 30 G HA3 -0.324 3.638 3.960 0.003 0.000 0.266 30 G C 0.067 174.970 174.900 0.005 0.000 0.982 30 G CA 0.926 46.028 45.100 0.003 0.000 0.670 30 G HN 0.401 nan 8.290 nan 0.000 0.533 31 S N -1.722 113.979 115.700 0.001 0.000 2.599 31 S HA 0.646 5.118 4.470 0.003 0.000 0.294 31 S C 1.039 175.649 174.600 0.015 0.000 1.094 31 S CA 1.006 59.221 58.200 0.025 0.000 0.931 31 S CB 1.339 64.578 63.200 0.065 0.000 1.093 31 S HN 0.922 nan 8.310 nan 0.000 0.488 32 D N 1.617 122.047 120.400 0.050 0.000 2.234 32 D HA 0.126 4.768 4.640 0.003 0.000 0.205 32 D C 0.482 176.841 176.300 0.099 0.000 0.962 32 D CA 0.431 54.465 54.000 0.056 0.000 0.855 32 D CB -0.152 40.686 40.800 0.063 0.000 0.951 32 D HN 0.454 nan 8.370 nan 0.000 0.500 33 F N 1.363 121.303 119.950 -0.015 0.000 2.471 33 F HA 0.424 4.953 4.527 0.003 0.000 0.365 33 F C -0.275 175.514 175.800 -0.019 0.000 1.095 33 F CA -1.068 56.932 58.000 -0.000 0.000 1.174 33 F CB 0.985 39.986 39.000 0.002 0.000 1.105 33 F HN -0.051 nan 8.300 nan 0.000 0.535 34 V N 7.680 127.247 119.914 -0.579 0.000 2.409 34 V HA 0.250 4.372 4.120 0.003 0.000 0.291 34 V C -0.103 175.533 176.094 -0.764 0.000 1.020 34 V CA -1.126 60.799 62.300 -0.625 0.000 0.848 34 V CB 1.263 32.835 31.823 -0.418 0.000 0.990 34 V HN 0.827 nan 8.190 nan 0.000 0.430 35 N N 4.052 122.360 118.700 -0.654 0.000 2.381 35 N HA 0.110 4.852 4.740 0.003 0.000 0.254 35 N C 0.579 176.089 175.510 -0.000 0.000 1.264 35 N CA -0.522 52.309 53.050 -0.364 0.000 0.942 35 N CB 0.477 38.919 38.487 -0.076 0.000 1.190 35 N HN 0.445 nan 8.380 nan 0.000 0.495 36 N N 0.255 119.015 118.700 0.100 0.000 2.223 36 N HA -0.110 4.632 4.740 0.003 0.000 0.185 36 N C 1.546 176.989 175.510 -0.111 0.000 1.016 36 N CA 0.344 53.420 53.050 0.045 0.000 0.863 36 N CB -0.369 38.156 38.487 0.064 0.000 0.983 36 N HN 0.633 nan 8.380 nan 0.000 0.429 37 I N -0.204 120.202 120.570 -0.273 0.000 2.145 37 I HA -0.307 3.865 4.170 0.003 0.000 0.244 37 I C 1.534 177.404 176.117 -0.412 0.000 1.075 37 I CA 1.578 62.580 61.300 -0.498 0.000 1.332 37 I CB -0.074 37.530 38.000 -0.660 0.000 1.033 37 I HN 0.157 nan 8.210 nan 0.000 0.410 38 W N 0.775 122.033 121.300 -0.069 0.000 2.388 38 W HA -0.084 4.578 4.660 0.003 0.000 0.294 38 W C 2.676 179.296 176.519 0.169 0.000 1.212 38 W CA 0.575 57.880 57.345 -0.066 0.000 1.271 38 W CB -0.424 28.782 29.460 -0.424 0.000 1.126 38 W HN -0.025 nan 8.180 nan 0.000 0.535 39 R N 0.049 120.775 120.500 0.376 0.000 2.148 39 R HA -0.045 4.297 4.340 0.003 0.000 0.227 39 R C 2.458 178.829 176.300 0.118 0.000 1.103 39 R CA 1.212 57.485 56.100 0.290 0.000 0.983 39 R CB -0.868 29.542 30.300 0.184 0.000 0.874 39 R HN 0.311 nan 8.270 nan 0.000 0.451 40 G N 0.906 109.730 108.800 0.040 0.000 2.396 40 G HA2 -0.150 3.812 3.960 0.003 0.000 0.214 40 G HA3 -0.150 3.812 3.960 0.003 0.000 0.214 40 G C 1.401 176.310 174.900 0.016 0.000 1.166 40 G CA 0.027 45.119 45.100 -0.012 0.000 0.793 40 G HN 0.099 nan 8.290 nan 0.000 0.533 41 L N 0.981 122.223 121.223 0.032 0.000 2.191 41 L HA -0.041 4.301 4.340 0.003 0.000 0.212 41 L C 3.228 180.177 176.870 0.131 0.000 1.103 41 L CA 0.696 55.581 54.840 0.075 0.000 0.769 41 L CB -0.268 41.855 42.059 0.108 0.000 0.908 41 L HN 0.300 nan 8.230 nan 0.000 0.438 42 A N 0.007 122.930 122.820 0.171 0.000 2.125 42 A HA -0.171 4.151 4.320 0.003 0.000 0.219 42 A C 1.943 179.566 177.584 0.065 0.000 1.156 42 A CA 1.229 53.355 52.037 0.149 0.000 0.671 42 A CB -0.503 18.573 19.000 0.127 0.000 0.794 42 A HN 0.484 nan 8.150 nan 0.000 0.459 43 N N 0.139 118.866 118.700 0.046 0.000 2.289 43 N HA -0.117 4.625 4.740 0.003 0.000 0.184 43 N C -0.094 175.434 175.510 0.029 0.000 1.016 43 N CA 1.187 54.251 53.050 0.023 0.000 0.872 43 N CB -0.038 38.457 38.487 0.013 0.000 0.973 43 N HN 0.470 nan 8.380 nan 0.000 0.433 44 D N 0.087 120.515 120.400 0.046 0.000 2.458 44 D HA 0.237 4.878 4.640 0.003 0.000 0.258 44 D C -1.918 174.424 176.300 0.070 0.000 1.134 44 D CA -2.380 51.649 54.000 0.048 0.000 0.915 44 D CB 1.305 42.131 40.800 0.044 0.000 1.028 44 D HN -0.111 nan 8.370 nan 0.000 0.508 45 P HA -0.184 nan 4.420 nan 0.000 0.217 45 P C 1.150 178.505 177.300 0.090 0.000 1.151 45 P CA 1.564 64.712 63.100 0.080 0.000 0.849 45 P CB 0.301 32.034 31.700 0.055 0.000 0.787 46 A N -0.675 122.188 122.820 0.072 0.000 1.877 46 A HA -0.198 4.124 4.320 0.003 0.000 0.216 46 A C 2.153 179.792 177.584 0.091 0.000 1.186 46 A CA 1.747 53.828 52.037 0.073 0.000 0.620 46 A CB -1.670 17.362 19.000 0.053 0.000 0.822 46 A HN 0.196 nan 8.150 nan 0.000 0.443 47 L N -0.682 120.594 121.223 0.089 0.000 2.046 47 L HA -0.098 4.244 4.340 0.003 0.000 0.208 47 L C 2.223 179.185 176.870 0.154 0.000 1.077 47 L CA 2.060 56.959 54.840 0.100 0.000 0.747 47 L CB -0.707 41.397 42.059 0.075 0.000 0.896 47 L HN 0.357 nan 8.230 nan 0.000 0.432 48 L N 0.651 121.980 121.223 0.178 0.000 1.990 48 L HA -0.230 4.112 4.340 0.003 0.000 0.213 48 L C 2.763 179.812 176.870 0.297 0.000 1.072 48 L CA 3.235 58.236 54.840 0.269 0.000 0.755 48 L CB -1.292 40.917 42.059 0.250 0.000 0.889 48 L HN 0.341 nan 8.230 nan 0.000 0.432 49 K N -0.222 120.307 120.400 0.215 0.000 2.002 49 K HA -0.168 4.154 4.320 0.003 0.000 0.209 49 K C 2.229 178.950 176.600 0.202 0.000 1.048 49 K CA 1.875 58.287 56.287 0.209 0.000 0.930 49 K CB -1.012 31.572 32.500 0.141 0.000 0.714 49 K HN 0.555 nan 8.250 nan 0.000 0.438 50 R N 0.027 120.620 120.500 0.155 0.000 2.091 50 R HA -0.104 4.238 4.340 0.003 0.000 0.238 50 R C 2.715 179.109 176.300 0.156 0.000 1.136 50 R CA 2.023 58.197 56.100 0.122 0.000 0.959 50 R CB -0.709 29.647 30.300 0.094 0.000 0.856 50 R HN 0.568 nan 8.270 nan 0.000 0.437 51 T N 0.352 115.046 114.554 0.234 0.000 2.737 51 T HA -0.197 4.155 4.350 0.003 0.000 0.265 51 T C 1.316 176.271 174.700 0.425 0.000 1.038 51 T CA 1.095 63.377 62.100 0.304 0.000 1.144 51 T CB -0.350 68.711 68.868 0.323 0.000 0.866 51 T HN 0.493 nan 8.240 nan 0.000 0.434 52 W N 2.142 123.606 121.300 0.274 0.000 2.335 52 W HA -0.229 4.433 4.660 0.004 0.000 0.311 52 W C 2.234 178.770 176.519 0.028 0.000 1.213 52 W CA 1.483 58.865 57.345 0.061 0.000 1.274 52 W CB -0.227 29.125 29.460 -0.180 0.000 1.148 52 W HN 0.208 nan 8.180 nan 0.000 0.498 53 E N 0.548 120.675 120.200 -0.121 0.000 2.070 53 E HA -0.325 4.027 4.350 0.003 0.000 0.197 53 E C 1.919 178.390 176.600 -0.214 0.000 1.004 53 E CA 2.152 58.418 56.400 -0.222 0.000 0.805 53 E CB -0.862 28.805 29.700 -0.056 0.000 0.744 53 E HN 0.592 nan 8.360 nan 0.000 0.451 54 Q N -0.526 119.225 119.800 -0.081 0.000 2.050 54 Q HA -0.116 4.226 4.340 0.003 0.000 0.202 54 Q C 2.504 178.458 176.000 -0.076 0.000 0.980 54 Q CA 1.685 57.462 55.803 -0.043 0.000 0.840 54 Q CB -0.275 28.486 28.738 0.038 0.000 0.898 54 Q HN 0.333 nan 8.270 nan 0.000 0.424 55 V N 1.326 121.191 119.914 -0.080 0.000 2.343 55 V HA -0.283 3.839 4.120 0.003 0.000 0.247 55 V C 2.121 178.016 176.094 -0.333 0.000 1.051 55 V CA 1.786 64.031 62.300 -0.093 0.000 1.036 55 V CB -0.454 31.430 31.823 0.101 0.000 0.654 55 V HN 0.302 nan 8.190 nan 0.000 0.451 56 K N -0.294 119.691 120.400 -0.693 0.000 2.026 56 K HA -0.165 4.157 4.320 0.003 0.000 0.208 56 K C 2.263 178.685 176.600 -0.298 0.000 1.048 56 K CA 1.979 57.895 56.287 -0.618 0.000 0.929 56 K CB -0.488 31.549 32.500 -0.771 0.000 0.713 56 K HN 0.475 nan 8.250 nan 0.000 0.439 57 T N 1.233 115.646 114.554 -0.236 0.000 2.746 57 T HA -0.068 4.284 4.350 0.003 0.000 0.267 57 T C 1.258 175.908 174.700 -0.083 0.000 1.039 57 T CA 0.742 62.763 62.100 -0.131 0.000 1.142 57 T CB -0.007 68.801 68.868 -0.100 0.000 0.866 57 T HN -0.098 nan 8.240 nan 0.000 0.444 61 G N 2.736 111.522 108.800 -0.024 0.000 2.526 61 G HA2 0.477 4.439 3.960 0.003 0.000 0.250 61 G HA3 0.477 4.439 3.960 0.003 0.000 0.250 61 G C -0.295 174.597 174.900 -0.014 0.000 1.289 61 G CA 0.501 45.589 45.100 -0.020 0.000 0.947 61 G HN 1.783 nan 8.290 nan 0.000 0.517 62 E N -0.484 119.708 120.200 -0.013 0.000 2.384 62 E HA 0.642 4.994 4.350 0.003 0.000 0.266 62 E C 1.079 177.672 176.600 -0.011 0.000 1.012 62 E CA 1.210 57.604 56.400 -0.009 0.000 0.901 62 E CB 1.027 30.721 29.700 -0.008 0.000 0.967 62 E HN 2.492 nan 8.360 nan 0.000 0.435 63 G N -1.202 107.594 108.800 -0.007 0.000 2.427 63 G HA2 0.586 4.548 3.960 0.003 0.000 0.306 63 G HA3 0.586 4.548 3.960 0.003 0.000 0.306 63 G C 0.805 175.703 174.900 -0.003 0.000 1.280 63 G CA 0.308 45.404 45.100 -0.007 0.000 0.837 63 G HN 1.212 nan 8.290 nan 0.000 0.482 64 A N -1.078 121.741 122.820 -0.002 0.000 1.929 64 A HA 0.447 4.769 4.320 0.003 0.000 0.216 64 A C 1.108 178.693 177.584 0.001 0.000 1.176 64 A CA 0.962 52.998 52.037 -0.001 0.000 0.628 64 A CB -0.525 18.473 19.000 -0.003 0.000 0.816 64 A HN 0.533 nan 8.150 nan 0.000 0.444 65 L N 0.616 121.841 121.223 0.004 0.000 2.334 65 L HA 0.380 4.722 4.340 0.003 0.000 0.272 65 L C -0.718 176.158 176.870 0.010 0.000 1.020 65 L CA -1.234 53.611 54.840 0.008 0.000 0.812 65 L CB 1.350 43.416 42.059 0.012 0.000 1.264 65 L HN 0.327 nan 8.230 nan 0.000 0.439 66 D N 0.559 120.966 120.400 0.011 0.000 2.344 66 D HA 0.160 4.802 4.640 0.003 0.000 0.244 66 D C -2.157 174.153 176.300 0.017 0.000 1.134 66 D CA -1.994 52.013 54.000 0.012 0.000 0.930 66 D CB 0.458 41.264 40.800 0.011 0.000 1.175 66 D HN 0.133 nan 8.370 nan 0.000 0.437 67 P HA -0.148 nan 4.420 nan 0.000 0.216 67 P C 1.480 178.797 177.300 0.027 0.000 1.150 67 P CA 0.645 63.757 63.100 0.021 0.000 0.843 67 P CB 0.060 31.770 31.700 0.016 0.000 0.787 68 L N -0.854 120.383 121.223 0.023 0.000 2.056 68 L HA -0.096 4.246 4.340 0.003 0.000 0.207 68 L C 1.987 178.877 176.870 0.032 0.000 1.078 68 L CA 2.205 57.060 54.840 0.025 0.000 0.749 68 L CB -1.678 40.392 42.059 0.018 0.000 0.901 68 L HN -0.069 nan 8.230 nan 0.000 0.433 69 T N -0.247 114.324 114.554 0.029 0.000 2.746 69 T HA -0.191 4.161 4.350 0.003 0.000 0.267 69 T C 1.976 176.702 174.700 0.043 0.000 1.039 69 T CA 1.746 63.864 62.100 0.030 0.000 1.142 69 T CB -0.229 68.652 68.868 0.022 0.000 0.866 69 T HN 0.364 nan 8.240 nan 0.000 0.444 70 R N 0.811 121.340 120.500 0.049 0.000 2.073 70 R HA 0.011 4.353 4.340 0.003 0.000 0.234 70 R C 1.535 177.903 176.300 0.113 0.000 1.134 70 R CA 0.825 56.969 56.100 0.074 0.000 0.952 70 R CB -0.203 30.140 30.300 0.073 0.000 0.850 70 R HN 0.350 nan 8.270 nan 0.000 0.433 74 Y N 1.883 122.136 120.300 -0.078 0.000 2.181 74 Y HA -0.191 4.362 4.550 0.005 0.000 0.288 74 Y C 2.334 178.105 175.900 -0.214 0.000 1.146 74 Y CA 2.212 60.202 58.100 -0.183 0.000 1.164 74 Y CB 0.092 38.403 38.460 -0.248 0.000 0.982 74 Y HN 0.183 nan 8.280 nan 0.000 0.515 75 L N 0.089 121.380 121.223 0.114 0.000 2.046 75 L HA -0.116 4.226 4.340 0.003 0.000 0.208 75 L C 2.347 179.249 176.870 0.053 0.000 1.077 75 L CA 2.131 57.035 54.840 0.106 0.000 0.747 75 L CB -1.328 40.799 42.059 0.113 0.000 0.896 75 L HN 0.187 nan 8.230 nan 0.000 0.432 76 A N -1.178 121.660 122.820 0.029 0.000 1.877 76 A HA -0.137 4.184 4.320 0.003 0.000 0.216 76 A C 2.270 179.842 177.584 -0.021 0.000 1.186 76 A CA 1.972 54.014 52.037 0.008 0.000 0.620 76 A CB -1.114 17.887 19.000 0.001 0.000 0.822 76 A HN 0.290 nan 8.150 nan 0.000 0.443 77 V N 0.115 119.991 119.914 -0.064 0.000 2.287 77 V HA -0.252 3.870 4.120 0.003 0.000 0.248 77 V C 2.797 178.849 176.094 -0.071 0.000 1.053 77 V CA 2.416 64.655 62.300 -0.101 0.000 1.027 77 V CB -0.909 30.791 31.823 -0.204 0.000 0.646 77 V HN 0.570 nan 8.190 nan 0.000 0.447 78 S N -0.459 115.211 115.700 -0.050 0.000 2.383 78 S HA -0.214 4.258 4.470 0.003 0.000 0.229 78 S C 2.041 176.661 174.600 0.033 0.000 1.030 78 S CA 1.975 60.185 58.200 0.017 0.000 1.002 78 S CB -0.409 62.852 63.200 0.102 0.000 0.829 78 S HN 0.703 nan 8.310 nan 0.000 0.467 79 T N 2.200 116.769 114.554 0.025 0.000 2.770 79 T HA 0.041 4.393 4.350 0.003 0.000 0.263 79 T C 2.202 176.907 174.700 0.009 0.000 1.039 79 T CA 1.161 63.274 62.100 0.022 0.000 1.142 79 T CB -0.492 68.389 68.868 0.021 0.000 0.868 79 T HN 0.458 nan 8.240 nan 0.000 0.435 80 A N 2.292 125.110 122.820 -0.004 0.000 1.972 80 A HA -0.109 4.213 4.320 0.003 0.000 0.219 80 A C 2.044 179.623 177.584 -0.009 0.000 1.169 80 A CA 1.281 53.312 52.037 -0.010 0.000 0.635 80 A CB -0.501 18.486 19.000 -0.021 0.000 0.810 80 A HN 0.367 nan 8.150 nan 0.000 0.446 81 N N -0.443 118.250 118.700 -0.011 0.000 2.521 81 N HA -0.017 4.725 4.740 0.003 0.000 0.188 81 N C 0.575 176.092 175.510 0.012 0.000 1.146 81 N CA 1.015 54.061 53.050 -0.006 0.000 0.893 81 N CB 0.138 38.616 38.487 -0.015 0.000 0.975 81 N HN 0.382 nan 8.380 nan 0.000 0.451 82 S N -0.547 115.165 115.700 0.019 0.000 3.490 82 S HA -0.219 4.253 4.470 0.003 0.000 0.301 82 S C 0.096 174.725 174.600 0.048 0.000 1.233 82 S CA 0.307 58.524 58.200 0.028 0.000 0.914 82 S CB -2.044 61.168 63.200 0.021 0.000 1.047 82 S HN 0.570 nan 8.310 nan 0.000 0.602 83 C N 2.216 121.555 119.300 0.065 0.000 2.322 83 C HA 0.650 5.112 4.460 0.003 0.000 0.343 83 C C 1.925 176.997 174.990 0.136 0.000 1.190 83 C CA 0.213 59.292 59.018 0.102 0.000 1.704 83 C CB -0.438 27.375 27.740 0.121 0.000 2.293 83 C HN 0.647 nan 8.230 nan 0.000 0.523 84 S N 3.249 119.036 115.700 0.144 0.000 2.368 84 S HA -0.159 4.313 4.470 0.003 0.000 0.225 84 S C 1.398 176.160 174.600 0.270 0.000 1.030 84 S CA 1.650 59.954 58.200 0.173 0.000 0.999 84 S CB -0.492 62.810 63.200 0.169 0.000 0.844 84 S HN 0.970 nan 8.310 nan 0.000 0.459 85 Y N 1.682 122.074 120.300 0.154 0.000 2.165 85 Y HA -0.263 4.288 4.550 0.003 0.000 0.286 85 Y C 2.462 178.461 175.900 0.165 0.000 1.155 85 Y CA 1.290 59.478 58.100 0.147 0.000 1.164 85 Y CB -0.715 37.783 38.460 0.064 0.000 0.978 85 Y HN 0.296 nan 8.280 nan 0.000 0.513 86 C N 0.431 119.928 119.300 0.329 0.000 2.425 86 C HA -0.070 4.392 4.460 0.003 0.000 0.277 86 C C 3.035 178.175 174.990 0.250 0.000 1.280 86 C CA 0.846 60.067 59.018 0.339 0.000 1.744 86 C CB -1.857 26.102 27.740 0.365 0.000 1.989 86 C HN 0.737 nan 8.230 nan 0.000 0.491 87 A N 0.344 123.248 122.820 0.141 0.000 1.877 87 A HA -0.205 4.117 4.320 0.003 0.000 0.216 87 A C 2.029 179.597 177.584 -0.027 0.000 1.186 87 A CA 1.604 53.670 52.037 0.049 0.000 0.620 87 A CB -0.921 18.058 19.000 -0.034 0.000 0.822 87 A HN 0.733 nan 8.150 nan 0.000 0.443 88 H N 0.514 119.550 119.070 -0.056 0.000 2.293 88 H HA -0.127 4.431 4.556 0.003 0.000 0.300 88 H C 2.806 178.016 175.328 -0.196 0.000 1.082 88 H CA 2.151 58.122 56.048 -0.129 0.000 1.308 88 H CB -0.439 29.207 29.762 -0.193 0.000 1.375 88 H HN 0.695 nan 8.280 nan 0.000 0.495 89 S N 0.526 116.102 115.700 -0.207 0.000 2.368 89 S HA -0.153 4.319 4.470 0.003 0.000 0.225 89 S C 1.786 176.180 174.600 -0.343 0.000 1.030 89 S CA 1.082 59.073 58.200 -0.349 0.000 0.999 89 S CB -0.477 62.413 63.200 -0.518 0.000 0.844 89 S HN 0.525 nan 8.310 nan 0.000 0.459 90 H N 0.965 120.018 119.070 -0.029 0.000 2.535 90 H HA 0.159 4.717 4.556 0.004 0.000 0.273 90 H C 1.997 177.303 175.328 -0.037 0.000 0.983 90 H CA 1.371 57.407 56.048 -0.021 0.000 1.238 90 H CB -0.374 29.416 29.762 0.046 0.000 1.412 90 H HN 0.461 nan 8.280 nan 0.000 0.562 91 T N 0.851 115.415 114.554 0.017 0.000 2.777 91 T HA -0.057 4.295 4.350 0.003 0.000 0.266 91 T C 2.368 177.014 174.700 -0.090 0.000 1.040 91 T CA 1.036 63.089 62.100 -0.078 0.000 1.141 91 T CB -0.177 68.634 68.868 -0.096 0.000 0.868 91 T HN 0.417 nan 8.240 nan 0.000 0.444 92 A N 1.587 124.371 122.820 -0.061 0.000 1.877 92 A HA 0.142 4.464 4.320 0.003 0.000 0.216 92 A C 2.654 180.214 177.584 -0.040 0.000 1.186 92 A CA 1.870 53.878 52.037 -0.048 0.000 0.620 92 A CB -1.182 17.797 19.000 -0.035 0.000 0.822 92 A HN 0.495 nan 8.150 nan 0.000 0.443 93 A N -0.126 122.665 122.820 -0.049 0.000 1.883 93 A HA 0.120 4.442 4.320 0.003 0.000 0.217 93 A C 2.522 180.102 177.584 -0.008 0.000 1.186 93 A CA 2.287 54.310 52.037 -0.024 0.000 0.624 93 A CB -1.083 17.895 19.000 -0.038 0.000 0.822 93 A HN 1.110 nan 8.150 nan 0.000 0.444 94 A N -0.377 122.437 122.820 -0.010 0.000 1.933 94 A HA -0.165 4.157 4.320 0.003 0.000 0.218 94 A C 2.259 179.820 177.584 -0.038 0.000 1.175 94 A CA 1.498 53.525 52.037 -0.017 0.000 0.628 94 A CB -0.467 18.515 19.000 -0.031 0.000 0.814 94 A HN 0.554 nan 8.150 nan 0.000 0.444 95 R N -0.632 119.830 120.500 -0.063 0.000 2.073 95 R HA -0.089 4.253 4.340 0.003 0.000 0.234 95 R C 2.474 178.759 176.300 -0.025 0.000 1.134 95 R CA 1.250 57.318 56.100 -0.053 0.000 0.952 95 R CB -0.511 29.752 30.300 -0.063 0.000 0.850 95 R HN 0.505 nan 8.270 nan 0.000 0.433 96 A N 1.405 124.215 122.820 -0.017 0.000 2.019 96 A HA -0.151 4.171 4.320 0.003 0.000 0.219 96 A C 1.627 179.212 177.584 0.002 0.000 1.164 96 A CA 1.277 53.312 52.037 -0.004 0.000 0.644 96 A CB -0.138 18.866 19.000 0.007 0.000 0.805 96 A HN 0.187 nan 8.150 nan 0.000 0.449 97 K N -0.589 119.812 120.400 0.001 0.000 2.476 97 K HA 0.357 4.679 4.320 0.003 0.000 0.196 97 K C 0.669 177.271 176.600 0.004 0.000 1.025 97 K CA 0.375 56.666 56.287 0.006 0.000 1.138 97 K CB -0.175 32.332 32.500 0.012 0.000 0.860 97 K HN 0.658 nan 8.250 nan 0.000 0.515 101 P HA -0.120 nan 4.420 nan 0.000 0.218 101 P C 1.767 179.116 177.300 0.081 0.000 1.154 101 P CA 2.314 65.470 63.100 0.093 0.000 0.872 101 P CB -0.358 31.375 31.700 0.056 0.000 0.790 102 A N -0.613 122.239 122.820 0.053 0.000 1.902 102 A HA -0.263 4.059 4.320 0.003 0.000 0.217 102 A C 2.247 179.861 177.584 0.049 0.000 1.181 102 A CA 1.705 53.766 52.037 0.038 0.000 0.623 102 A CB -1.245 17.771 19.000 0.026 0.000 0.818 102 A HN 0.229 nan 8.150 nan 0.000 0.443 103 Q N -1.530 118.307 119.800 0.062 0.000 2.084 103 Q HA -0.204 4.138 4.340 0.003 0.000 0.202 103 Q C 2.070 178.140 176.000 0.116 0.000 0.978 103 Q CA 1.524 57.368 55.803 0.068 0.000 0.844 103 Q CB -0.361 28.409 28.738 0.054 0.000 0.898 103 Q HN 0.932 nan 8.270 nan 0.000 0.426 104 H N -0.247 118.827 119.070 0.007 0.000 2.387 104 H HA -0.093 4.465 4.556 0.003 0.000 0.299 104 H C 1.944 177.274 175.328 0.003 0.000 1.090 104 H CA 0.815 56.866 56.048 0.006 0.000 1.332 104 H CB 0.247 30.012 29.762 0.004 0.000 1.386 104 H HN 0.305 nan 8.280 nan 0.000 0.516 105 A N 0.630 123.460 122.820 0.015 0.000 1.930 105 A HA -0.177 4.145 4.320 0.003 0.000 0.217 105 A C 2.218 179.786 177.584 -0.027 0.000 1.175 105 A CA 1.638 53.635 52.037 -0.068 0.000 0.627 105 A CB -0.413 18.563 19.000 -0.041 0.000 0.815 105 A HN 0.625 nan 8.150 nan 0.000 0.443 106 E N -0.351 119.857 120.200 0.012 0.000 2.107 106 E HA -0.077 4.275 4.350 0.003 0.000 0.191 106 E C 1.818 178.430 176.600 0.021 0.000 0.982 106 E CA 1.002 57.410 56.400 0.014 0.000 0.809 106 E CB -0.040 29.671 29.700 0.019 0.000 0.756 106 E HN 0.314 nan 8.360 nan 0.000 0.459 107 V N 1.312 121.254 119.914 0.047 0.000 2.295 107 V HA -0.282 3.840 4.120 0.003 0.000 0.246 107 V C 2.408 178.524 176.094 0.037 0.000 1.049 107 V CA 1.526 63.861 62.300 0.057 0.000 1.024 107 V CB -0.464 31.423 31.823 0.107 0.000 0.648 107 V HN 0.354 nan 8.190 nan 0.000 0.447 108 L N 0.068 121.301 121.223 0.017 0.000 2.046 108 L HA -0.183 4.159 4.340 0.003 0.000 0.208 108 L C 2.743 179.602 176.870 -0.020 0.000 1.077 108 L CA 1.643 56.471 54.840 -0.020 0.000 0.747 108 L CB -0.831 41.170 42.059 -0.097 0.000 0.896 108 L HN 0.376 nan 8.230 nan 0.000 0.432 109 A N 0.253 123.061 122.820 -0.020 0.000 1.902 109 A HA -0.174 4.147 4.320 0.003 0.000 0.217 109 A C 2.196 179.776 177.584 -0.007 0.000 1.181 109 A CA 1.522 53.550 52.037 -0.015 0.000 0.623 109 A CB -0.626 18.366 19.000 -0.014 0.000 0.818 109 A HN 0.366 nan 8.150 nan 0.000 0.443 110 I N -0.537 120.033 120.570 -0.001 0.000 2.252 110 I HA -0.230 3.942 4.170 0.003 0.000 0.245 110 I C 2.276 178.392 176.117 -0.002 0.000 1.102 110 I CA 1.140 62.440 61.300 -0.000 0.000 1.385 110 I CB -0.283 37.719 38.000 0.004 0.000 1.064 110 I HN 0.292 nan 8.210 nan 0.000 0.414 111 I N 0.688 121.259 120.570 0.001 0.000 2.226 111 I HA -0.222 3.950 4.170 0.003 0.000 0.245 111 I C 2.643 178.757 176.117 -0.005 0.000 1.100 111 I CA 1.704 63.004 61.300 -0.001 0.000 1.374 111 I CB -0.772 37.232 38.000 0.006 0.000 1.057 111 I HN 0.262 nan 8.210 nan 0.000 0.413 112 G N 0.705 109.501 108.800 -0.007 0.000 2.408 112 G HA2 -0.240 3.722 3.960 0.003 0.000 0.217 112 G HA3 -0.240 3.722 3.960 0.003 0.000 0.217 112 G C 1.617 176.513 174.900 -0.007 0.000 1.150 112 G CA 0.510 45.604 45.100 -0.009 0.000 0.776 112 G HN 0.243 nan 8.290 nan 0.000 0.542 113 L N 1.331 122.550 121.223 -0.007 0.000 2.027 113 L HA 0.249 4.591 4.340 0.003 0.000 0.206 113 L C 3.034 179.901 176.870 -0.006 0.000 1.074 113 L CA 2.113 56.950 54.840 -0.006 0.000 0.745 113 L CB -0.821 41.236 42.059 -0.005 0.000 0.898 113 L HN 0.215 nan 8.230 nan 0.000 0.433 114 A N -0.331 122.484 122.820 -0.008 0.000 1.902 114 A HA -0.118 4.204 4.320 0.003 0.000 0.217 114 A C 2.470 180.048 177.584 -0.010 0.000 1.181 114 A CA 1.865 53.895 52.037 -0.010 0.000 0.623 114 A CB -1.237 17.755 19.000 -0.014 0.000 0.818 114 A HN 0.587 nan 8.150 nan 0.000 0.443 115 A N -0.672 122.142 122.820 -0.009 0.000 1.917 115 A HA -0.281 4.041 4.320 0.003 0.000 0.219 115 A C 2.217 179.798 177.584 -0.006 0.000 1.182 115 A CA 2.068 54.100 52.037 -0.008 0.000 0.633 115 A CB -0.615 18.381 19.000 -0.006 0.000 0.819 115 A HN 0.705 nan 8.150 nan 0.000 0.448 116 Q N -0.538 119.259 119.800 -0.005 0.000 2.016 116 Q HA -0.161 4.181 4.340 0.003 0.000 0.200 116 Q C 2.220 178.219 176.000 -0.002 0.000 0.978 116 Q CA 2.565 58.367 55.803 -0.003 0.000 0.833 116 Q CB -0.353 28.383 28.738 -0.003 0.000 0.895 116 Q HN 0.766 nan 8.270 nan 0.000 0.427 117 T N -1.863 112.690 114.554 -0.002 0.000 2.821 117 T HA -0.105 4.247 4.350 0.003 0.000 0.267 117 T C 1.347 176.047 174.700 -0.001 0.000 1.046 117 T CA 1.523 63.623 62.100 -0.000 0.000 1.139 117 T CB -0.626 68.242 68.868 0.001 0.000 0.871 117 T HN 0.402 nan 8.240 nan 0.000 0.454 118 N N 1.949 120.646 118.700 -0.005 0.000 2.043 118 N HA -0.060 4.682 4.740 0.003 0.000 0.193 118 N C 2.378 177.886 175.510 -0.004 0.000 1.037 118 N CA 1.136 54.182 53.050 -0.007 0.000 0.851 118 N CB -0.410 38.070 38.487 -0.011 0.000 1.027 118 N HN 0.558 nan 8.380 nan 0.000 0.422 119 A N 1.295 124.113 122.820 -0.003 0.000 1.908 119 A HA -0.111 4.211 4.320 0.003 0.000 0.218 119 A C 2.181 179.766 177.584 0.001 0.000 1.181 119 A CA 1.150 53.186 52.037 -0.001 0.000 0.627 119 A CB -0.730 18.269 19.000 -0.002 0.000 0.818 119 A HN 0.182 nan 8.150 nan 0.000 0.445 120 L N -0.775 120.449 121.223 0.002 0.000 2.056 120 L HA -0.128 4.214 4.340 0.003 0.000 0.207 120 L C 2.490 179.364 176.870 0.006 0.000 1.078 120 L CA 0.884 55.726 54.840 0.004 0.000 0.749 120 L CB -0.501 41.561 42.059 0.005 0.000 0.901 120 L HN 0.233 nan 8.230 nan 0.000 0.433 121 V N -0.559 119.359 119.914 0.007 0.000 2.427 121 V HA -0.258 3.864 4.120 0.003 0.000 0.248 121 V C 2.529 178.628 176.094 0.009 0.000 1.051 121 V CA 2.242 64.548 62.300 0.011 0.000 1.048 121 V CB -0.627 31.203 31.823 0.012 0.000 0.666 121 V HN 0.484 nan 8.190 nan 0.000 0.456 122 T N 0.101 114.658 114.554 0.005 0.000 2.777 122 T HA 0.046 4.398 4.350 0.003 0.000 0.266 122 T C 1.163 175.865 174.700 0.004 0.000 1.040 122 T CA 0.963 63.065 62.100 0.004 0.000 1.141 122 T CB -0.265 68.603 68.868 0.001 0.000 0.868 122 T HN 0.586 nan 8.240 nan 0.000 0.444 126 I N 3.341 123.924 120.570 0.020 0.000 2.598 126 I HA 0.109 4.281 4.170 0.003 0.000 0.284 126 I C -1.193 174.945 176.117 0.035 0.000 1.140 126 I CA -0.935 60.382 61.300 0.028 0.000 1.420 126 I CB -0.435 37.587 38.000 0.037 0.000 1.387 126 I HN 0.086 nan 8.210 nan 0.000 0.553 127 P HA 0.229 nan 4.420 nan 0.000 0.276 127 P C -0.533 176.802 177.300 0.059 0.000 1.244 127 P CA -0.444 62.677 63.100 0.035 0.000 0.801 127 P CB 1.083 32.795 31.700 0.020 0.000 1.006 128 V N 2.311 122.271 119.914 0.077 0.000 2.521 128 V HA -0.024 4.098 4.120 0.003 0.000 0.286 128 V C 0.389 176.535 176.094 0.087 0.000 1.034 128 V CA 0.139 62.526 62.300 0.146 0.000 1.045 128 V CB -0.495 31.415 31.823 0.145 0.000 0.974 128 V HN 0.562 nan 8.190 nan 0.000 0.480 129 D N 3.133 123.558 120.400 0.041 0.000 2.488 129 D HA 0.046 4.688 4.640 0.003 0.000 0.238 129 D C 1.135 177.325 176.300 -0.183 0.000 1.138 129 D CA 0.290 54.157 54.000 -0.222 0.000 0.873 129 D CB 0.773 41.148 40.800 -0.708 0.000 1.183 129 D HN 0.534 nan 8.370 nan 0.000 0.458 130 E N 1.445 121.561 120.200 -0.140 0.000 2.204 130 E HA -0.202 4.150 4.350 0.003 0.000 0.195 130 E C 2.132 178.671 176.600 -0.102 0.000 0.990 130 E CA 1.070 57.421 56.400 -0.082 0.000 0.821 130 E CB -0.251 29.412 29.700 -0.061 0.000 0.750 130 E HN 0.576 nan 8.360 nan 0.000 0.477 131 A N -0.179 122.508 122.820 -0.221 0.000 1.940 131 A HA -0.100 4.222 4.320 0.003 0.000 0.219 131 A C 1.811 179.349 177.584 -0.077 0.000 1.176 131 A CA 1.651 53.565 52.037 -0.205 0.000 0.631 131 A CB -0.734 18.061 19.000 -0.343 0.000 0.814 131 A HN 0.528 nan 8.150 nan 0.000 0.446 132 F N -0.418 119.531 119.950 -0.003 0.000 2.546 132 F HA 0.084 4.610 4.527 -0.002 0.000 0.298 132 F C 1.595 177.393 175.800 -0.003 0.000 1.120 132 F CA 0.305 58.303 58.000 -0.003 0.000 1.456 132 F CB -0.498 38.500 39.000 -0.004 0.000 1.088 132 F HN 0.108 nan 8.300 nan 0.000 0.572 133 L N -1.496 119.809 121.223 0.137 0.000 2.664 133 L HA 0.155 4.497 4.340 0.003 0.000 0.233 133 L C 0.768 177.668 176.870 0.051 0.000 1.113 133 L CA -0.118 54.773 54.840 0.084 0.000 0.896 133 L CB -0.029 42.065 42.059 0.058 0.000 1.163 133 L HN -0.238 nan 8.230 nan 0.000 0.497 134 V N 0.000 119.940 119.914 0.043 0.000 2.409 134 V HA 0.000 4.122 4.120 0.003 0.000 0.244 134 V CA 0.000 62.315 62.300 0.025 0.000 1.235 134 V CB 0.000 31.831 31.823 0.014 0.000 1.184 134 V HN 0.000 nan 8.190 nan 0.000 0.556