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 2ca9_1_A DATA FIRST_RESID 8 DATA SEQUENCE DSIIRFSVSL QQNLLDELDN RIIKNGYSSR SELVRDMIRE KLVXXXXXXX DATA SEQUENCE NPNDESKIAV LVVIYDHHQR ELNQRMIDIQ HASGTHVLCT THIHMDEHNC DATA SEQUENCE LETIILQGNS FEIQRLQLEI GGLRGVKFAK LTKASSFEY 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.309 176.300 0.015 0.000 2.045 8 D CA 0.000 54.008 54.000 0.013 0.000 0.868 8 D CB 0.000 40.806 40.800 0.010 0.000 0.688 9 S N -0.065 115.647 115.700 0.020 0.000 2.710 9 S HA 0.533 5.002 4.470 -0.002 0.000 0.274 9 S C -1.990 172.628 174.600 0.031 0.000 1.029 9 S CA -0.453 57.760 58.200 0.022 0.000 0.864 9 S CB 0.697 63.908 63.200 0.019 0.000 1.103 9 S HN 0.935 nan 8.310 nan 0.000 0.460 10 I N 2.702 123.292 120.570 0.033 0.000 2.342 10 I HA 0.469 4.638 4.170 -0.002 0.000 0.291 10 I C 0.035 176.184 176.117 0.054 0.000 1.010 10 I CA -0.111 61.216 61.300 0.044 0.000 1.308 10 I CB 1.273 39.294 38.000 0.034 0.000 1.400 10 I HN 0.471 nan 8.210 nan 0.000 0.488 11 I N 5.096 125.716 120.570 0.085 0.000 2.562 11 I HA 0.571 4.739 4.170 -0.002 0.000 0.301 11 I C 0.136 176.342 176.117 0.150 0.000 1.003 11 I CA -0.987 60.381 61.300 0.112 0.000 1.127 11 I CB 1.621 39.698 38.000 0.128 0.000 1.304 11 I HN 0.535 nan 8.210 nan 0.000 0.446 12 R N 3.488 124.063 120.500 0.124 0.000 2.387 12 R HA 0.714 5.053 4.340 -0.002 0.000 0.314 12 R C -1.101 175.296 176.300 0.161 0.000 0.958 12 R CA -0.316 55.824 56.100 0.066 0.000 0.846 12 R CB 1.014 31.323 30.300 0.014 0.000 1.147 12 R HN 0.716 nan 8.270 nan 0.000 0.447 13 F N 0.274 120.224 119.950 -0.000 0.000 2.640 13 F HA 0.689 5.215 4.527 -0.002 0.000 0.324 13 F C -0.561 175.238 175.800 -0.001 0.000 1.077 13 F CA -1.243 56.757 58.000 -0.001 0.000 0.965 13 F CB 1.608 40.607 39.000 -0.001 0.000 1.351 13 F HN 0.359 nan 8.300 nan 0.000 0.487 14 S N 0.693 116.486 115.700 0.156 0.000 2.608 14 S HA 0.848 5.317 4.470 -0.002 0.000 0.291 14 S C -1.337 173.329 174.600 0.110 0.000 1.146 14 S CA -0.418 57.806 58.200 0.039 0.000 1.043 14 S CB 1.440 64.668 63.200 0.045 0.000 1.037 14 S HN 0.661 nan 8.310 nan 0.000 0.520 15 V N 3.040 122.969 119.914 0.024 0.000 2.760 15 V HA 0.559 4.678 4.120 -0.002 0.000 0.309 15 V C -0.778 175.329 176.094 0.020 0.000 1.077 15 V CA -0.751 61.579 62.300 0.050 0.000 0.910 15 V CB 2.317 34.154 31.823 0.024 0.000 1.008 15 V HN 0.928 nan 8.190 nan 0.000 0.424 16 S N 5.344 121.063 115.700 0.030 0.000 2.473 16 S HA 0.802 5.271 4.470 -0.002 0.000 0.307 16 S C -0.741 173.869 174.600 0.017 0.000 1.094 16 S CA -0.572 57.639 58.200 0.018 0.000 1.070 16 S CB 1.291 64.504 63.200 0.021 0.000 1.019 16 S HN 0.509 nan 8.310 nan 0.000 0.480 17 L N 2.484 123.713 121.223 0.009 0.000 2.370 17 L HA 0.477 4.816 4.340 -0.002 0.000 0.266 17 L C -0.431 176.445 176.870 0.010 0.000 1.002 17 L CA -1.146 53.700 54.840 0.009 0.000 0.818 17 L CB 1.919 43.979 42.059 0.002 0.000 1.325 17 L HN 0.514 nan 8.230 nan 0.000 0.418 18 Q N 0.634 120.443 119.800 0.015 0.000 2.421 18 Q HA 0.010 4.349 4.340 -0.002 0.000 0.255 18 Q C 0.599 176.605 176.000 0.010 0.000 1.013 18 Q CA -0.111 55.701 55.803 0.015 0.000 0.895 18 Q CB 0.585 29.335 28.738 0.021 0.000 1.271 18 Q HN 0.412 nan 8.270 nan 0.000 0.460 19 Q N 2.017 121.822 119.800 0.008 0.000 2.118 19 Q HA -0.333 4.006 4.340 -0.002 0.000 0.211 19 Q C 1.455 177.459 176.000 0.006 0.000 0.998 19 Q CA 2.499 58.305 55.803 0.005 0.000 0.872 19 Q CB -0.259 28.481 28.738 0.004 0.000 0.925 19 Q HN 0.837 nan 8.270 nan 0.000 0.414 20 N N -0.450 118.256 118.700 0.010 0.000 2.069 20 N HA -0.187 4.552 4.740 -0.002 0.000 0.191 20 N C 1.543 177.060 175.510 0.011 0.000 1.031 20 N CA 1.641 54.698 53.050 0.012 0.000 0.852 20 N CB -0.652 37.846 38.487 0.019 0.000 1.018 20 N HN 0.291 nan 8.380 nan 0.000 0.423 21 L N 0.390 121.621 121.223 0.013 0.000 2.093 21 L HA 0.031 4.370 4.340 -0.002 0.000 0.208 21 L C 2.490 179.358 176.870 -0.003 0.000 1.085 21 L CA 0.843 55.687 54.840 0.006 0.000 0.755 21 L CB -1.407 40.657 42.059 0.009 0.000 0.904 21 L HN 0.214 nan 8.230 nan 0.000 0.435 22 L N -0.584 120.637 121.223 -0.003 0.000 2.056 22 L HA -0.174 4.165 4.340 -0.002 0.000 0.207 22 L C 2.111 178.976 176.870 -0.008 0.000 1.078 22 L CA 1.689 56.524 54.840 -0.008 0.000 0.749 22 L CB -0.811 41.243 42.059 -0.007 0.000 0.901 22 L HN 0.260 nan 8.230 nan 0.000 0.433 23 D N -0.553 119.844 120.400 -0.004 0.000 2.123 23 D HA -0.233 4.406 4.640 -0.002 0.000 0.196 23 D C 2.059 178.358 176.300 -0.003 0.000 0.992 23 D CA 1.417 55.415 54.000 -0.002 0.000 0.833 23 D CB 0.085 40.885 40.800 0.000 0.000 0.954 23 D HN 0.437 nan 8.370 nan 0.000 0.455 24 E N 0.483 120.681 120.200 -0.003 0.000 2.107 24 E HA -0.105 4.244 4.350 -0.002 0.000 0.191 24 E C 2.017 178.611 176.600 -0.011 0.000 0.982 24 E CA 0.273 56.670 56.400 -0.004 0.000 0.809 24 E CB -0.402 29.296 29.700 -0.004 0.000 0.756 24 E HN 0.125 nan 8.360 nan 0.000 0.459 25 L N 0.980 122.191 121.223 -0.019 0.000 1.990 25 L HA -0.217 4.122 4.340 -0.002 0.000 0.213 25 L C 1.522 178.377 176.870 -0.025 0.000 1.072 25 L CA 2.346 57.166 54.840 -0.033 0.000 0.755 25 L CB -0.624 41.411 42.059 -0.039 0.000 0.889 25 L HN 0.119 nan 8.230 nan 0.000 0.432 26 D N -0.771 119.621 120.400 -0.014 0.000 2.144 26 D HA -0.141 4.498 4.640 -0.002 0.000 0.200 26 D C 1.935 178.240 176.300 0.007 0.000 0.978 26 D CA 0.993 54.991 54.000 -0.004 0.000 0.833 26 D CB -0.318 40.480 40.800 -0.003 0.000 0.961 26 D HN 0.383 nan 8.370 nan 0.000 0.470 27 N N 0.537 119.240 118.700 0.006 0.000 2.166 27 N HA -0.140 4.599 4.740 -0.002 0.000 0.186 27 N C 1.777 177.301 175.510 0.022 0.000 1.019 27 N CA 0.645 53.703 53.050 0.013 0.000 0.856 27 N CB -0.153 38.339 38.487 0.009 0.000 0.993 27 N HN 0.058 nan 8.380 nan 0.000 0.426 28 R N 1.160 121.669 120.500 0.016 0.000 2.073 28 R HA 0.163 4.502 4.340 -0.002 0.000 0.229 28 R C 2.031 178.373 176.300 0.071 0.000 1.120 28 R CA 0.775 56.891 56.100 0.027 0.000 0.967 28 R CB -0.710 29.585 30.300 -0.008 0.000 0.862 28 R HN 0.211 nan 8.270 nan 0.000 0.436 29 I N 0.015 120.616 120.570 0.051 0.000 2.151 29 I HA -0.322 3.847 4.170 -0.002 0.000 0.243 29 I C 2.072 178.274 176.117 0.140 0.000 1.080 29 I CA 1.622 62.994 61.300 0.119 0.000 1.339 29 I CB -0.270 37.765 38.000 0.059 0.000 1.039 29 I HN 0.143 nan 8.210 nan 0.000 0.409 30 I N 0.353 120.968 120.570 0.076 0.000 2.202 30 I HA -0.273 3.896 4.170 -0.002 0.000 0.242 30 I C 2.492 178.641 176.117 0.052 0.000 1.091 30 I CA 1.463 62.795 61.300 0.054 0.000 1.368 30 I CB -0.346 37.673 38.000 0.033 0.000 1.058 30 I HN 0.092 nan 8.210 nan 0.000 0.410 31 K N 0.462 120.895 120.400 0.055 0.000 2.103 31 K HA -0.156 4.163 4.320 -0.002 0.000 0.207 31 K C 1.276 177.911 176.600 0.058 0.000 1.048 31 K CA 1.513 57.828 56.287 0.048 0.000 0.930 31 K CB -0.176 32.349 32.500 0.042 0.000 0.716 31 K HN 0.238 nan 8.250 nan 0.000 0.444 32 N N -1.118 117.650 118.700 0.113 0.000 2.280 32 N HA 0.070 4.809 4.740 -0.002 0.000 0.192 32 N C 0.306 175.812 175.510 -0.006 0.000 1.109 32 N CA 0.706 53.829 53.050 0.122 0.000 0.855 32 N CB 1.416 40.075 38.487 0.286 0.000 0.974 32 N HN 0.319 nan 8.380 nan 0.000 0.482 33 G N -0.301 108.500 108.800 0.001 0.000 2.136 33 G HA2 -0.303 3.655 3.960 -0.002 0.000 0.242 33 G HA3 -0.303 3.655 3.960 -0.002 0.000 0.242 33 G C -0.302 174.487 174.900 -0.186 0.000 0.989 33 G CA -0.179 44.861 45.100 -0.101 0.000 0.682 33 G HN 0.306 nan 8.290 nan 0.000 0.522 34 Y N 0.451 120.748 120.300 -0.006 0.000 2.299 34 Y HA 0.449 4.998 4.550 -0.002 0.000 0.335 34 Y C 1.847 177.741 175.900 -0.008 0.000 1.287 34 Y CA 0.608 58.703 58.100 -0.007 0.000 1.424 34 Y CB 1.161 39.616 38.460 -0.008 0.000 1.326 34 Y HN 0.049 nan 8.280 nan 0.000 0.567 35 S N -0.580 115.207 115.700 0.145 0.000 2.511 35 S HA 0.124 4.593 4.470 -0.002 0.000 0.214 35 S C -0.223 174.415 174.600 0.064 0.000 0.997 35 S CA 0.302 58.544 58.200 0.071 0.000 0.908 35 S CB 0.008 63.232 63.200 0.040 0.000 0.803 35 S HN 0.639 nan 8.310 nan 0.000 0.504 36 S N -0.120 115.630 115.700 0.083 0.000 2.587 36 S HA 0.484 4.953 4.470 -0.002 0.000 0.269 36 S C 0.087 174.693 174.600 0.011 0.000 1.154 36 S CA -1.016 57.204 58.200 0.034 0.000 0.824 36 S CB 1.212 64.420 63.200 0.014 0.000 1.118 36 S HN 0.056 nan 8.310 nan 0.000 0.462 37 R N 0.845 121.331 120.500 -0.023 0.000 2.091 37 R HA -0.071 4.268 4.340 -0.002 0.000 0.238 37 R C 2.481 178.734 176.300 -0.078 0.000 1.136 37 R CA 1.762 57.828 56.100 -0.058 0.000 0.959 37 R CB -0.781 29.484 30.300 -0.058 0.000 0.856 37 R HN 0.698 nan 8.270 nan 0.000 0.437 38 S N 0.692 116.349 115.700 -0.071 0.000 2.359 38 S HA -0.229 4.240 4.470 -0.002 0.000 0.224 38 S C 1.952 176.518 174.600 -0.058 0.000 1.035 38 S CA 1.560 59.707 58.200 -0.089 0.000 1.018 38 S CB -0.087 63.062 63.200 -0.085 0.000 0.876 38 S HN 0.389 nan 8.310 nan 0.000 0.448 39 E N -0.192 120.001 120.200 -0.012 0.000 2.031 39 E HA -0.178 4.171 4.350 -0.002 0.000 0.193 39 E C 2.142 178.728 176.600 -0.023 0.000 0.994 39 E CA 1.477 57.902 56.400 0.041 0.000 0.800 39 E CB -0.295 29.488 29.700 0.137 0.000 0.752 39 E HN 0.465 nan 8.360 nan 0.000 0.447 40 L N 0.574 121.697 121.223 -0.168 0.000 2.017 40 L HA -0.148 4.191 4.340 -0.002 0.000 0.208 40 L C 2.322 179.026 176.870 -0.277 0.000 1.073 40 L CA 1.419 55.954 54.840 -0.509 0.000 0.745 40 L CB -0.636 41.060 42.059 -0.605 0.000 0.894 40 L HN 0.049 nan 8.230 nan 0.000 0.432 41 V N 0.303 120.118 119.914 -0.165 0.000 2.343 41 V HA -0.288 3.831 4.120 -0.002 0.000 0.247 41 V C 2.803 178.866 176.094 -0.050 0.000 1.051 41 V CA 2.061 64.301 62.300 -0.099 0.000 1.036 41 V CB -0.855 30.918 31.823 -0.083 0.000 0.654 41 V HN 0.553 nan 8.190 nan 0.000 0.451 42 R N 0.145 120.622 120.500 -0.040 0.000 2.091 42 R HA -0.216 4.123 4.340 -0.002 0.000 0.238 42 R C 1.980 178.287 176.300 0.013 0.000 1.136 42 R CA 2.275 58.383 56.100 0.013 0.000 0.959 42 R CB -0.385 29.926 30.300 0.017 0.000 0.856 42 R HN 0.483 nan 8.270 nan 0.000 0.437 43 D N 0.206 120.599 120.400 -0.013 0.000 2.144 43 D HA -0.133 4.506 4.640 -0.002 0.000 0.200 43 D C 1.995 178.286 176.300 -0.014 0.000 0.978 43 D CA 1.284 55.289 54.000 0.008 0.000 0.833 43 D CB -0.133 40.693 40.800 0.043 0.000 0.961 43 D HN 0.293 nan 8.370 nan 0.000 0.470 44 M N -0.015 119.550 119.600 -0.058 0.000 2.065 44 M HA -0.150 4.329 4.480 -0.002 0.000 0.259 44 M C 2.235 178.529 176.300 -0.011 0.000 1.069 44 M CA 1.236 56.509 55.300 -0.045 0.000 1.110 44 M CB -0.285 32.274 32.600 -0.068 0.000 1.328 44 M HN 0.003 nan 8.290 nan 0.000 0.405 45 I N -0.233 120.342 120.570 0.008 0.000 2.118 45 I HA -0.379 3.790 4.170 -0.002 0.000 0.241 45 I C 2.587 178.717 176.117 0.022 0.000 1.070 45 I CA 1.616 62.933 61.300 0.028 0.000 1.327 45 I CB -0.561 37.480 38.000 0.068 0.000 1.034 45 I HN 0.302 nan 8.210 nan 0.000 0.405 46 R N 0.365 120.880 120.500 0.026 0.000 2.096 46 R HA -0.259 4.080 4.340 -0.002 0.000 0.240 46 R C 2.277 178.586 176.300 0.016 0.000 1.139 46 R CA 2.071 58.184 56.100 0.023 0.000 0.952 46 R CB -0.551 29.767 30.300 0.030 0.000 0.854 46 R HN 0.483 nan 8.270 nan 0.000 0.436 47 E N 0.842 121.050 120.200 0.014 0.000 2.051 47 E HA -0.213 4.136 4.350 -0.002 0.000 0.192 47 E C 2.284 178.886 176.600 0.003 0.000 0.991 47 E CA 1.968 58.374 56.400 0.010 0.000 0.799 47 E CB 0.053 29.759 29.700 0.010 0.000 0.748 47 E HN 0.329 nan 8.360 nan 0.000 0.449 48 K N 0.670 121.070 120.400 0.000 0.000 2.288 48 K HA 0.017 4.336 4.320 -0.002 0.000 0.201 48 K C 1.908 178.506 176.600 -0.004 0.000 1.048 48 K CA 1.023 57.307 56.287 -0.004 0.000 0.956 48 K CB -0.660 31.836 32.500 -0.007 0.000 0.746 48 K HN 0.176 nan 8.250 nan 0.000 0.461 49 L N 0.347 121.570 121.223 -0.000 0.000 2.291 49 L HA 0.032 4.371 4.340 -0.002 0.000 0.214 49 L C 0.884 177.752 176.870 -0.003 0.000 1.120 49 L CA 0.132 54.971 54.840 -0.003 0.000 0.799 49 L CB -0.021 42.037 42.059 -0.001 0.000 0.925 49 L HN 0.137 nan 8.230 nan 0.000 0.446 59 P HA 0.257 nan 4.420 nan 0.000 0.268 59 P C -0.589 176.436 177.300 -0.459 0.000 1.204 59 P CA 0.038 62.836 63.100 -0.505 0.000 0.768 59 P CB 0.768 31.954 31.700 -0.855 0.000 0.842 60 N N -0.003 118.473 118.700 -0.373 0.000 2.902 60 N HA 0.225 4.963 4.740 -0.002 0.000 0.268 60 N C -0.281 175.296 175.510 0.111 0.000 1.450 60 N CA -0.736 52.299 53.050 -0.025 0.000 0.819 60 N CB 0.123 38.610 38.487 -0.000 0.000 1.540 60 N HN -0.016 nan 8.380 nan 0.000 0.545 61 D N -0.687 119.829 120.400 0.194 0.000 2.355 61 D HA 0.029 4.668 4.640 -0.002 0.000 0.218 61 D C -0.536 175.826 176.300 0.103 0.000 1.004 61 D CA 0.462 54.575 54.000 0.188 0.000 0.880 61 D CB -0.122 40.764 40.800 0.144 0.000 0.911 61 D HN 0.551 nan 8.370 nan 0.000 0.528 62 E N 0.630 120.867 120.200 0.062 0.000 2.376 62 E HA 0.090 4.439 4.350 -0.002 0.000 0.266 62 E C 0.084 176.712 176.600 0.047 0.000 1.009 62 E CA -0.018 56.407 56.400 0.043 0.000 0.902 62 E CB 0.754 30.466 29.700 0.020 0.000 0.972 62 E HN -0.149 nan 8.360 nan 0.000 0.439 63 S N 2.783 118.516 115.700 0.054 0.000 2.537 63 S HA 0.047 4.516 4.470 -0.002 0.000 0.286 63 S C -0.451 174.189 174.600 0.067 0.000 1.299 63 S CA 0.136 58.374 58.200 0.064 0.000 1.067 63 S CB 0.195 63.435 63.200 0.068 0.000 0.864 63 S HN 0.305 nan 8.310 nan 0.000 0.494 64 K N 3.167 123.609 120.400 0.070 0.000 2.426 64 K HA 0.533 4.852 4.320 -0.002 0.000 0.251 64 K C -0.757 175.892 176.600 0.081 0.000 0.941 64 K CA -0.636 55.700 56.287 0.082 0.000 0.808 64 K CB 2.036 34.568 32.500 0.054 0.000 1.265 64 K HN 0.643 nan 8.250 nan 0.000 0.432 65 I N 1.451 122.078 120.570 0.095 0.000 2.499 65 I HA 0.613 4.782 4.170 -0.002 0.000 0.296 65 I C -0.973 175.169 176.117 0.040 0.000 0.992 65 I CA 0.075 61.404 61.300 0.050 0.000 1.297 65 I CB 0.983 38.989 38.000 0.010 0.000 1.410 65 I HN 0.765 nan 8.210 nan 0.000 0.507 66 A N 6.034 128.865 122.820 0.020 0.000 2.594 66 A HA 0.803 5.122 4.320 -0.002 0.000 0.291 66 A C -1.737 175.852 177.584 0.008 0.000 1.105 66 A CA -0.552 51.496 52.037 0.018 0.000 0.694 66 A CB 1.779 20.792 19.000 0.021 0.000 1.291 66 A HN 0.458 nan 8.150 nan 0.000 0.410 67 V N 0.916 120.838 119.914 0.013 0.000 2.588 67 V HA 0.572 4.691 4.120 -0.002 0.000 0.304 67 V C -1.142 174.969 176.094 0.028 0.000 1.042 67 V CA -0.434 61.875 62.300 0.014 0.000 0.877 67 V CB 1.491 33.321 31.823 0.012 0.000 0.996 67 V HN 0.849 nan 8.190 nan 0.000 0.425 68 L N 6.168 127.410 121.223 0.032 0.000 2.305 68 L HA 0.707 5.046 4.340 -0.002 0.000 0.284 68 L C -0.572 176.339 176.870 0.069 0.000 1.013 68 L CA -0.031 54.839 54.840 0.051 0.000 0.819 68 L CB 1.792 43.875 42.059 0.040 0.000 1.227 68 L HN 0.447 nan 8.230 nan 0.000 0.417 69 V N 6.104 126.084 119.914 0.110 0.000 2.370 69 V HA 0.514 4.633 4.120 -0.002 0.000 0.279 69 V C -0.285 175.910 176.094 0.168 0.000 1.029 69 V CA -0.553 61.833 62.300 0.142 0.000 0.870 69 V CB 1.525 33.467 31.823 0.198 0.000 0.984 69 V HN 0.541 nan 8.190 nan 0.000 0.451 70 V N 6.650 126.598 119.914 0.058 0.000 2.495 70 V HA 0.541 4.660 4.120 -0.002 0.000 0.298 70 V C -0.199 175.771 176.094 -0.207 0.000 1.031 70 V CA -0.492 61.788 62.300 -0.033 0.000 0.871 70 V CB 1.991 33.849 31.823 0.057 0.000 0.988 70 V HN 0.664 nan 8.190 nan 0.000 0.432 71 I N 5.716 125.934 120.570 -0.587 0.000 2.441 71 I HA 0.626 4.795 4.170 -0.002 0.000 0.295 71 I C -0.838 175.135 176.117 -0.241 0.000 0.994 71 I CA -0.644 60.340 61.300 -0.526 0.000 1.144 71 I CB 1.613 39.124 38.000 -0.814 0.000 1.314 71 I HN 0.806 nan 8.210 nan 0.000 0.445 72 Y N 2.626 122.798 120.300 -0.213 0.000 2.625 72 Y HA 0.486 5.034 4.550 -0.002 0.000 0.338 72 Y C -0.987 174.880 175.900 -0.055 0.000 1.123 72 Y CA -1.608 56.417 58.100 -0.126 0.000 1.046 72 Y CB 0.755 39.147 38.460 -0.114 0.000 1.299 72 Y HN 0.415 nan 8.280 nan 0.000 0.464 73 D N 1.501 122.008 120.400 0.178 0.000 2.358 73 D HA 0.031 4.670 4.640 -0.002 0.000 0.258 73 D C 0.769 177.214 176.300 0.242 0.000 1.223 73 D CA 0.263 54.361 54.000 0.164 0.000 0.886 73 D CB 0.286 41.173 40.800 0.145 0.000 1.120 73 D HN 0.885 nan 8.370 nan 0.000 0.482 74 H N 1.328 120.373 119.070 -0.042 0.000 2.556 74 H HA 0.101 4.656 4.556 -0.002 0.000 0.268 74 H C 0.601 175.963 175.328 0.057 0.000 0.996 74 H CA 0.738 56.772 56.048 -0.022 0.000 1.157 74 H CB -0.104 29.542 29.762 -0.193 0.000 1.355 74 H HN 0.556 nan 8.280 nan 0.000 0.597 75 H N -0.586 118.292 119.070 -0.321 0.000 2.549 75 H HA 0.086 4.641 4.556 -0.002 0.000 0.279 75 H C 0.306 175.584 175.328 -0.084 0.000 1.018 75 H CA -0.462 55.423 56.048 -0.271 0.000 1.175 75 H CB 0.631 30.215 29.762 -0.297 0.000 1.485 75 H HN 0.252 nan 8.280 nan 0.000 0.543 76 Q N 2.068 121.923 119.800 0.091 0.000 2.344 76 Q HA 0.094 4.433 4.340 -0.002 0.000 0.253 76 Q C -0.429 175.586 176.000 0.025 0.000 1.050 76 Q CA -0.277 55.559 55.803 0.056 0.000 0.912 76 Q CB 0.157 28.930 28.738 0.059 0.000 1.258 76 Q HN 0.280 nan 8.270 nan 0.000 0.443 77 R N 3.287 123.792 120.500 0.009 0.000 2.590 77 R HA 0.007 4.346 4.340 -0.002 0.000 0.274 77 R C 0.132 176.419 176.300 -0.021 0.000 1.061 77 R CA 0.028 56.126 56.100 -0.004 0.000 1.081 77 R CB 0.486 30.781 30.300 -0.008 0.000 0.984 77 R HN 0.765 nan 8.270 nan 0.000 0.448 78 E N 0.226 120.408 120.200 -0.031 0.000 3.799 78 E HA -0.274 4.075 4.350 -0.002 0.000 0.320 78 E C 1.003 177.555 176.600 -0.080 0.000 0.760 78 E CA 0.930 57.302 56.400 -0.047 0.000 1.153 78 E CB -1.059 28.621 29.700 -0.034 0.000 1.589 78 E HN 0.526 nan 8.360 nan 0.000 0.448 79 L N 1.996 123.158 121.223 -0.100 0.000 2.013 79 L HA -0.134 4.205 4.340 -0.002 0.000 0.212 79 L C 1.901 178.621 176.870 -0.251 0.000 1.073 79 L CA 2.463 57.199 54.840 -0.173 0.000 0.753 79 L CB -0.623 41.312 42.059 -0.207 0.000 0.890 79 L HN 0.188 nan 8.230 nan 0.000 0.432 80 N N -0.797 117.744 118.700 -0.265 0.000 2.120 80 N HA -0.245 4.494 4.740 -0.002 0.000 0.188 80 N C 1.808 177.208 175.510 -0.183 0.000 1.024 80 N CA 1.396 54.283 53.050 -0.272 0.000 0.852 80 N CB -0.107 38.253 38.487 -0.211 0.000 1.003 80 N HN 0.453 nan 8.380 nan 0.000 0.424 81 Q N 1.717 121.440 119.800 -0.128 0.000 2.061 81 Q HA -0.070 4.268 4.340 -0.002 0.000 0.204 81 Q C 1.912 177.846 176.000 -0.109 0.000 0.984 81 Q CA 1.560 57.304 55.803 -0.098 0.000 0.846 81 Q CB -0.064 28.639 28.738 -0.059 0.000 0.902 81 Q HN 0.262 nan 8.270 nan 0.000 0.421 82 R N -0.821 119.615 120.500 -0.108 0.000 2.096 82 R HA -0.054 4.285 4.340 -0.002 0.000 0.235 82 R C 2.414 178.646 176.300 -0.114 0.000 1.127 82 R CA 1.685 57.729 56.100 -0.093 0.000 0.968 82 R CB -0.268 29.982 30.300 -0.083 0.000 0.861 82 R HN 0.403 nan 8.270 nan 0.000 0.440 83 M N 0.136 119.643 119.600 -0.154 0.000 2.175 83 M HA -0.128 4.350 4.480 -0.002 0.000 0.264 83 M C 2.234 178.433 176.300 -0.168 0.000 1.063 83 M CA 1.556 56.762 55.300 -0.157 0.000 1.119 83 M CB -0.293 32.186 32.600 -0.203 0.000 1.377 83 M HN 0.110 nan 8.290 nan 0.000 0.415 84 I N 0.531 120.976 120.570 -0.209 0.000 2.163 84 I HA -0.343 3.826 4.170 -0.002 0.000 0.243 84 I C 1.990 177.856 176.117 -0.418 0.000 1.085 84 I CA 1.308 62.407 61.300 -0.336 0.000 1.347 84 I CB -0.609 37.201 38.000 -0.316 0.000 1.044 84 I HN 0.274 nan 8.210 nan 0.000 0.408 85 D N 1.007 121.278 120.400 -0.214 0.000 2.092 85 D HA -0.182 4.457 4.640 -0.002 0.000 0.193 85 D C 2.248 178.526 176.300 -0.037 0.000 0.994 85 D CA 1.519 55.475 54.000 -0.074 0.000 0.828 85 D CB -0.348 40.434 40.800 -0.028 0.000 0.963 85 D HN 0.339 nan 8.370 nan 0.000 0.450 86 I N 0.816 121.352 120.570 -0.057 0.000 2.118 86 I HA -0.297 3.872 4.170 -0.002 0.000 0.241 86 I C 2.639 178.746 176.117 -0.016 0.000 1.070 86 I CA 1.179 62.462 61.300 -0.029 0.000 1.327 86 I CB -0.326 37.652 38.000 -0.037 0.000 1.034 86 I HN 0.025 nan 8.210 nan 0.000 0.405 87 Q N 0.722 120.486 119.800 -0.060 0.000 2.084 87 Q HA -0.244 4.095 4.340 -0.002 0.000 0.202 87 Q C 2.116 178.152 176.000 0.060 0.000 0.978 87 Q CA 1.919 57.708 55.803 -0.024 0.000 0.844 87 Q CB -0.364 28.335 28.738 -0.065 0.000 0.898 87 Q HN 0.637 nan 8.270 nan 0.000 0.426 88 H N -0.887 118.190 119.070 0.011 0.000 2.387 88 H HA -0.112 4.443 4.556 -0.002 0.000 0.299 88 H C 1.746 177.084 175.328 0.017 0.000 1.099 88 H CA 0.982 57.039 56.048 0.016 0.000 1.315 88 H CB 0.241 30.009 29.762 0.009 0.000 1.380 88 H HN 0.402 nan 8.280 nan 0.000 0.513 89 A N 0.410 123.317 122.820 0.144 0.000 2.132 89 A HA -0.084 4.235 4.320 -0.002 0.000 0.213 89 A C 2.381 180.003 177.584 0.064 0.000 1.154 89 A CA 0.800 52.887 52.037 0.083 0.000 0.753 89 A CB -0.287 18.749 19.000 0.060 0.000 0.826 89 A HN 0.480 nan 8.150 nan 0.000 0.469 90 S N -1.223 114.517 115.700 0.066 0.000 2.442 90 S HA 0.196 4.665 4.470 -0.002 0.000 0.236 90 S C 1.728 176.368 174.600 0.067 0.000 1.007 90 S CA 1.548 59.784 58.200 0.060 0.000 0.965 90 S CB -0.565 62.667 63.200 0.054 0.000 0.773 90 S HN 1.870 nan 8.310 nan 0.000 0.504 91 G N 0.795 109.637 108.800 0.071 0.000 2.225 91 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.254 91 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.254 91 G C 0.369 175.321 174.900 0.087 0.000 0.988 91 G CA 0.615 45.757 45.100 0.070 0.000 0.625 91 G HN 1.336 nan 8.290 nan 0.000 0.527 92 T N -1.884 112.726 114.554 0.092 0.000 2.828 92 T HA 0.504 4.853 4.350 -0.002 0.000 0.290 92 T C 0.028 174.820 174.700 0.153 0.000 1.019 92 T CA 0.235 62.397 62.100 0.104 0.000 1.031 92 T CB 1.626 70.538 68.868 0.074 0.000 1.001 92 T HN 0.578 nan 8.240 nan 0.000 0.531 93 H N 0.926 120.020 119.070 0.041 0.000 2.541 93 H HA 0.445 5.004 4.556 0.005 0.000 0.316 93 H C -1.003 174.346 175.328 0.035 0.000 1.043 93 H CA -0.945 55.126 56.048 0.039 0.000 1.232 93 H CB 1.107 30.889 29.762 0.033 0.000 1.406 93 H HN 0.439 nan 8.280 nan 0.000 0.469 94 V N 7.817 127.652 119.914 -0.132 0.000 2.470 94 V HA -0.056 4.063 4.120 -0.002 0.000 0.276 94 V C 1.320 177.162 176.094 -0.419 0.000 1.040 94 V CA 0.219 62.399 62.300 -0.200 0.000 1.008 94 V CB 0.973 32.755 31.823 -0.068 0.000 0.990 94 V HN 0.825 nan 8.190 nan 0.000 0.477 95 L N 4.644 125.665 121.223 -0.337 0.000 2.202 95 L HA 0.198 4.537 4.340 -0.002 0.000 0.205 95 L C 0.764 177.554 176.870 -0.133 0.000 1.083 95 L CA 0.679 55.347 54.840 -0.288 0.000 0.790 95 L CB 0.306 42.255 42.059 -0.184 0.000 0.942 95 L HN 0.882 nan 8.230 nan 0.000 0.452 96 C N -2.223 117.022 119.300 -0.092 0.000 3.268 96 C HA 0.511 4.970 4.460 -0.002 0.000 0.374 96 C C -0.201 174.772 174.990 -0.027 0.000 1.126 96 C CA -0.928 58.063 59.018 -0.045 0.000 1.162 96 C CB 0.622 28.343 27.740 -0.032 0.000 1.503 96 C HN 0.269 nan 8.230 nan 0.000 0.538 97 T N 0.382 114.931 114.554 -0.008 0.000 2.856 97 T HA 0.848 5.196 4.350 -0.002 0.000 0.283 97 T C -0.433 174.284 174.700 0.028 0.000 1.008 97 T CA -0.218 61.889 62.100 0.012 0.000 0.997 97 T CB 1.699 70.578 68.868 0.018 0.000 0.992 97 T HN 1.078 nan 8.240 nan 0.000 0.454 98 T N 3.348 117.925 114.554 0.038 0.000 2.861 98 T HA 0.530 4.879 4.350 -0.002 0.000 0.287 98 T C -0.937 173.811 174.700 0.081 0.000 1.003 98 T CA -0.804 61.316 62.100 0.032 0.000 0.977 98 T CB 0.960 69.829 68.868 0.001 0.000 0.996 98 T HN 0.973 nan 8.240 nan 0.000 0.448 99 H N 2.716 121.774 119.070 -0.019 0.000 2.717 99 H HA 0.750 5.305 4.556 -0.002 0.000 0.366 99 H C -1.375 173.901 175.328 -0.086 0.000 1.132 99 H CA -1.092 54.925 56.048 -0.050 0.000 1.180 99 H CB 1.579 31.326 29.762 -0.025 0.000 1.678 99 H HN 0.765 nan 8.280 nan 0.000 0.537 100 I N 0.165 120.637 120.570 -0.162 0.000 2.892 100 I HA 0.405 4.574 4.170 -0.002 0.000 0.306 100 I C -0.852 175.170 176.117 -0.158 0.000 1.078 100 I CA -1.151 60.029 61.300 -0.200 0.000 1.032 100 I CB 2.794 40.733 38.000 -0.102 0.000 1.229 100 I HN 0.527 nan 8.210 nan 0.000 0.435 101 H N 5.315 124.317 119.070 -0.113 0.000 2.742 101 H HA 0.300 4.855 4.556 -0.002 0.000 0.302 101 H C 0.300 175.537 175.328 -0.152 0.000 1.069 101 H CA 0.063 56.015 56.048 -0.159 0.000 1.446 101 H CB 1.903 31.556 29.762 -0.182 0.000 1.462 101 H HN 0.776 nan 8.280 nan 0.000 0.499 102 M N 1.131 120.678 119.600 -0.088 0.000 2.545 102 M HA 0.141 4.620 4.480 -0.002 0.000 0.264 102 M C -0.307 175.962 176.300 -0.052 0.000 1.155 102 M CA 0.488 55.749 55.300 -0.066 0.000 1.162 102 M CB 0.409 32.963 32.600 -0.077 0.000 1.330 102 M HN 0.414 nan 8.290 nan 0.000 0.479 103 D N -0.612 119.744 120.400 -0.073 0.000 3.236 103 D HA 0.123 4.761 4.640 -0.002 0.000 0.325 103 D C 0.185 176.413 176.300 -0.119 0.000 1.352 103 D CA -0.455 53.511 54.000 -0.057 0.000 0.979 103 D CB 0.098 40.899 40.800 0.001 0.000 1.410 103 D HN 0.069 nan 8.370 nan 0.000 0.588 104 E N -0.661 119.482 120.200 -0.095 0.000 2.358 104 E HA -0.097 4.251 4.350 -0.002 0.000 0.195 104 E C 0.839 177.233 176.600 -0.343 0.000 1.010 104 E CA 1.126 57.391 56.400 -0.225 0.000 0.856 104 E CB -0.248 29.329 29.700 -0.205 0.000 0.795 104 E HN 0.532 nan 8.360 nan 0.000 0.504 105 H N -0.341 118.716 119.070 -0.022 0.000 2.885 105 H HA 0.292 4.847 4.556 -0.002 0.000 0.260 105 H C 0.175 175.552 175.328 0.082 0.000 0.985 105 H CA -0.158 55.951 56.048 0.101 0.000 1.210 105 H CB 0.835 30.641 29.762 0.074 0.000 1.466 105 H HN 0.012 nan 8.280 nan 0.000 0.493 106 N N 0.549 119.229 118.700 -0.033 0.000 2.240 106 N HA 0.188 4.927 4.740 -0.002 0.000 0.302 106 N C -1.082 174.224 175.510 -0.339 0.000 1.106 106 N CA -0.215 52.745 53.050 -0.150 0.000 0.778 106 N CB 3.098 41.517 38.487 -0.114 0.000 1.431 106 N HN 0.059 nan 8.380 nan 0.000 0.479 107 C N 2.046 121.011 119.300 -0.558 0.000 2.493 107 C HA 0.668 5.127 4.460 -0.002 0.000 0.326 107 C C -0.396 174.253 174.990 -0.568 0.000 1.200 107 C CA -0.688 57.929 59.018 -0.669 0.000 1.739 107 C CB 0.163 27.217 27.740 -1.144 0.000 2.300 107 C HN 0.700 nan 8.230 nan 0.000 0.500 108 L N 4.779 125.821 121.223 -0.302 0.000 2.305 108 L HA 0.599 4.938 4.340 -0.002 0.000 0.284 108 L C -0.311 176.527 176.870 -0.054 0.000 1.013 108 L CA 0.048 54.782 54.840 -0.176 0.000 0.819 108 L CB 1.014 43.012 42.059 -0.103 0.000 1.227 108 L HN 0.866 nan 8.230 nan 0.000 0.417 109 E N 3.082 123.291 120.200 0.016 0.000 2.199 109 E HA 0.459 4.808 4.350 -0.002 0.000 0.269 109 E C -1.229 175.410 176.600 0.065 0.000 0.899 109 E CA -0.665 55.795 56.400 0.099 0.000 0.772 109 E CB 1.689 31.507 29.700 0.197 0.000 1.155 109 E HN 0.606 nan 8.360 nan 0.000 0.408 110 T N 2.070 116.657 114.554 0.054 0.000 2.797 110 T HA 0.575 4.924 4.350 -0.002 0.000 0.279 110 T C -0.031 174.687 174.700 0.029 0.000 0.991 110 T CA -0.751 61.373 62.100 0.040 0.000 0.979 110 T CB 0.485 69.369 68.868 0.027 0.000 0.943 110 T HN 0.364 nan 8.240 nan 0.000 0.444 111 I N 3.888 124.471 120.570 0.022 0.000 2.382 111 I HA 0.428 4.597 4.170 -0.002 0.000 0.286 111 I C -0.302 175.812 176.117 -0.005 0.000 1.002 111 I CA -1.042 60.261 61.300 0.004 0.000 1.135 111 I CB 1.499 39.500 38.000 0.001 0.000 1.288 111 I HN 0.552 nan 8.210 nan 0.000 0.448 112 I N 7.658 128.214 120.570 -0.023 0.000 2.377 112 I HA 0.520 4.689 4.170 -0.002 0.000 0.293 112 I C -0.546 175.537 176.117 -0.057 0.000 0.987 112 I CA -0.758 60.523 61.300 -0.033 0.000 1.185 112 I CB 1.534 39.510 38.000 -0.039 0.000 1.341 112 I HN 0.441 nan 8.210 nan 0.000 0.455 113 L N 4.481 125.677 121.223 -0.044 0.000 2.469 113 L HA 0.632 4.971 4.340 -0.002 0.000 0.256 113 L C -1.172 175.690 176.870 -0.014 0.000 1.006 113 L CA -0.726 54.084 54.840 -0.050 0.000 0.832 113 L CB 2.019 44.066 42.059 -0.020 0.000 1.421 113 L HN 0.661 nan 8.230 nan 0.000 0.410 114 Q N 0.722 120.531 119.800 0.015 0.000 2.365 114 Q HA 0.936 5.275 4.340 -0.002 0.000 0.269 114 Q C -0.661 175.391 176.000 0.086 0.000 1.061 114 Q CA -0.568 55.275 55.803 0.065 0.000 0.816 114 Q CB 2.677 31.476 28.738 0.102 0.000 1.325 114 Q HN 1.130 nan 8.270 nan 0.000 0.446 115 G N 1.511 110.357 108.800 0.077 0.000 2.430 115 G HA2 0.287 4.245 3.960 -0.002 0.000 0.300 115 G HA3 0.287 4.245 3.960 -0.002 0.000 0.300 115 G C -1.583 173.361 174.900 0.073 0.000 1.330 115 G CA -0.722 44.427 45.100 0.082 0.000 0.813 115 G HN 0.853 nan 8.290 nan 0.000 0.487 116 N N -0.931 117.823 118.700 0.090 0.000 2.413 116 N HA 0.365 5.104 4.740 -0.002 0.000 0.266 116 N C 1.310 176.844 175.510 0.040 0.000 1.238 116 N CA 0.366 53.469 53.050 0.087 0.000 0.972 116 N CB 1.043 39.626 38.487 0.159 0.000 1.210 116 N HN 0.258 nan 8.380 nan 0.000 0.547 117 S N -0.750 114.905 115.700 -0.075 0.000 2.374 117 S HA -0.095 4.374 4.470 -0.002 0.000 0.227 117 S C 1.368 175.850 174.600 -0.196 0.000 1.037 117 S CA 1.202 59.273 58.200 -0.216 0.000 1.024 117 S CB -0.739 62.177 63.200 -0.474 0.000 0.861 117 S HN 0.530 nan 8.310 nan 0.000 0.456 118 F N 1.523 121.483 119.950 0.016 0.000 2.163 118 F HA -0.007 4.518 4.527 -0.004 0.000 0.297 118 F C 2.494 178.304 175.800 0.016 0.000 1.094 118 F CA 0.813 58.822 58.000 0.014 0.000 1.290 118 F CB -0.443 38.564 39.000 0.012 0.000 1.017 118 F HN 0.183 nan 8.300 nan 0.000 0.483 119 E N 0.590 120.920 120.200 0.216 0.000 2.047 119 E HA -0.175 4.174 4.350 -0.002 0.000 0.191 119 E C 2.256 178.906 176.600 0.084 0.000 0.987 119 E CA 1.406 57.885 56.400 0.131 0.000 0.799 119 E CB -0.241 29.529 29.700 0.117 0.000 0.752 119 E HN 0.396 nan 8.360 nan 0.000 0.449 120 I N 0.644 121.251 120.570 0.062 0.000 2.286 120 I HA -0.246 3.923 4.170 -0.002 0.000 0.245 120 I C 2.576 178.711 176.117 0.029 0.000 1.104 120 I CA 0.800 62.123 61.300 0.038 0.000 1.397 120 I CB -0.033 37.981 38.000 0.022 0.000 1.072 120 I HN 0.072 nan 8.210 nan 0.000 0.417 121 Q N 1.123 120.935 119.800 0.020 0.000 2.084 121 Q HA -0.211 4.128 4.340 -0.002 0.000 0.202 121 Q C 2.251 178.273 176.000 0.035 0.000 0.978 121 Q CA 1.705 57.517 55.803 0.016 0.000 0.844 121 Q CB -0.214 28.521 28.738 -0.005 0.000 0.898 121 Q HN 0.241 nan 8.270 nan 0.000 0.426 122 R N -0.666 119.867 120.500 0.057 0.000 2.073 122 R HA -0.145 4.194 4.340 -0.002 0.000 0.234 122 R C 2.235 178.558 176.300 0.039 0.000 1.134 122 R CA 1.359 57.492 56.100 0.055 0.000 0.952 122 R CB -0.463 29.879 30.300 0.071 0.000 0.850 122 R HN 0.382 nan 8.270 nan 0.000 0.433 123 L N 1.303 122.549 121.223 0.039 0.000 2.013 123 L HA -0.280 4.059 4.340 -0.002 0.000 0.212 123 L C 2.484 179.367 176.870 0.022 0.000 1.073 123 L CA 2.063 56.919 54.840 0.026 0.000 0.753 123 L CB -0.582 41.493 42.059 0.026 0.000 0.890 123 L HN 0.294 nan 8.230 nan 0.000 0.432 124 Q N -0.752 119.064 119.800 0.026 0.000 2.084 124 Q HA -0.216 4.123 4.340 -0.002 0.000 0.202 124 Q C 2.250 178.269 176.000 0.031 0.000 0.978 124 Q CA 2.179 58.000 55.803 0.030 0.000 0.844 124 Q CB -0.196 28.560 28.738 0.031 0.000 0.898 124 Q HN 0.658 nan 8.270 nan 0.000 0.426 125 L N 0.242 121.482 121.223 0.028 0.000 2.109 125 L HA -0.132 4.207 4.340 -0.002 0.000 0.207 125 L C 2.308 179.192 176.870 0.023 0.000 1.086 125 L CA 1.160 56.017 54.840 0.028 0.000 0.760 125 L CB -0.269 41.806 42.059 0.027 0.000 0.910 125 L HN 0.232 nan 8.230 nan 0.000 0.437 126 E N 0.277 120.488 120.200 0.019 0.000 2.072 126 E HA -0.194 4.155 4.350 -0.002 0.000 0.191 126 E C 2.298 178.898 176.600 0.001 0.000 0.985 126 E CA 1.133 57.539 56.400 0.010 0.000 0.801 126 E CB -0.044 29.661 29.700 0.009 0.000 0.750 126 E HN 0.463 nan 8.360 nan 0.000 0.452 127 I N 0.818 121.388 120.570 -0.001 0.000 2.252 127 I HA -0.159 4.010 4.170 -0.002 0.000 0.245 127 I C 2.538 178.655 176.117 0.001 0.000 1.102 127 I CA 1.093 62.384 61.300 -0.015 0.000 1.385 127 I CB -0.466 37.523 38.000 -0.019 0.000 1.064 127 I HN 0.164 nan 8.210 nan 0.000 0.414 128 G N 0.247 109.062 108.800 0.026 0.000 2.462 128 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.220 128 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.220 128 G C 1.526 176.448 174.900 0.036 0.000 1.121 128 G CA 0.812 45.939 45.100 0.046 0.000 0.758 128 G HN 0.527 nan 8.290 nan 0.000 0.559 129 G N -0.225 108.588 108.800 0.022 0.000 3.141 129 G HA2 0.375 4.334 3.960 -0.002 0.000 0.218 129 G HA3 0.375 4.334 3.960 -0.002 0.000 0.218 129 G C 0.478 175.384 174.900 0.009 0.000 1.170 129 G CA -0.552 44.559 45.100 0.019 0.000 0.769 129 G HN 0.347 nan 8.290 nan 0.000 0.546 130 L N 0.909 122.132 121.223 -0.001 0.000 2.380 130 L HA 0.279 4.618 4.340 -0.002 0.000 0.273 130 L C 1.147 178.015 176.870 -0.004 0.000 1.138 130 L CA -0.805 54.026 54.840 -0.014 0.000 0.832 130 L CB 0.877 42.911 42.059 -0.042 0.000 1.124 130 L HN 0.145 nan 8.230 nan 0.000 0.454 131 R N 2.188 122.686 120.500 -0.004 0.000 2.522 131 R HA 0.198 4.537 4.340 -0.002 0.000 0.284 131 R C 0.928 177.234 176.300 0.008 0.000 1.032 131 R CA 1.006 57.109 56.100 0.006 0.000 1.049 131 R CB 0.241 30.544 30.300 0.004 0.000 0.956 131 R HN 0.895 nan 8.270 nan 0.000 0.422 132 G N 2.410 111.226 108.800 0.027 0.000 2.234 132 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.235 132 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.235 132 G C -0.169 174.775 174.900 0.072 0.000 0.997 132 G CA 0.020 45.151 45.100 0.052 0.000 0.623 132 G HN 0.559 nan 8.290 nan 0.000 0.514 133 V N 2.480 122.419 119.914 0.041 0.000 2.427 133 V HA 0.371 4.490 4.120 -0.002 0.000 0.268 133 V C 1.316 177.431 176.094 0.035 0.000 1.046 133 V CA 0.113 62.437 62.300 0.041 0.000 0.970 133 V CB 1.505 33.335 31.823 0.012 0.000 1.001 133 V HN 0.224 nan 8.190 nan 0.000 0.476 134 K N 4.655 125.051 120.400 -0.006 0.000 2.166 134 K HA 0.225 4.544 4.320 -0.002 0.000 0.201 134 K C 0.090 176.773 176.600 0.138 0.000 1.052 134 K CA 0.907 57.205 56.287 0.017 0.000 0.969 134 K CB 0.109 32.577 32.500 -0.054 0.000 0.761 134 K HN 0.691 nan 8.250 nan 0.000 0.459 135 F N -2.572 117.405 119.950 0.044 0.000 2.807 135 F HA 0.636 5.161 4.527 -0.002 0.000 0.316 135 F C -2.081 173.742 175.800 0.037 0.000 1.162 135 F CA -2.039 55.981 58.000 0.032 0.000 0.910 135 F CB 0.901 39.914 39.000 0.022 0.000 1.314 135 F HN -0.198 nan 8.300 nan 0.000 0.454 136 A N 2.071 125.159 122.820 0.448 0.000 2.530 136 A HA 0.690 5.009 4.320 -0.002 0.000 0.279 136 A C -1.531 176.199 177.584 0.244 0.000 1.109 136 A CA -0.795 51.409 52.037 0.277 0.000 0.763 136 A CB 0.841 19.917 19.000 0.127 0.000 1.257 136 A HN 0.696 nan 8.150 nan 0.000 0.424 137 K N 1.643 122.197 120.400 0.257 0.000 2.323 137 K HA 0.576 4.895 4.320 -0.002 0.000 0.259 137 K C -1.089 175.556 176.600 0.076 0.000 0.947 137 K CA -0.702 55.643 56.287 0.098 0.000 0.819 137 K CB 2.483 34.984 32.500 0.002 0.000 1.109 137 K HN 0.545 nan 8.250 nan 0.000 0.429 138 L N 1.820 123.068 121.223 0.041 0.000 2.334 138 L HA 0.377 4.716 4.340 -0.002 0.000 0.277 138 L C -0.708 176.173 176.870 0.018 0.000 1.075 138 L CA 0.436 55.295 54.840 0.031 0.000 0.804 138 L CB 1.729 43.801 42.059 0.022 0.000 1.174 138 L HN 0.537 nan 8.230 nan 0.000 0.438 139 T N 4.745 119.311 114.554 0.020 0.000 2.812 139 T HA 0.406 4.755 4.350 -0.002 0.000 0.282 139 T C -0.701 174.011 174.700 0.019 0.000 0.990 139 T CA -0.623 61.487 62.100 0.016 0.000 0.960 139 T CB 1.009 69.887 68.868 0.017 0.000 0.948 139 T HN 0.464 nan 8.240 nan 0.000 0.438 140 K N 1.742 122.154 120.400 0.020 0.000 2.270 140 K HA 0.766 5.085 4.320 -0.002 0.000 0.255 140 K C -1.093 175.537 176.600 0.051 0.000 0.936 140 K CA -0.793 55.512 56.287 0.029 0.000 0.809 140 K CB 1.601 34.109 32.500 0.013 0.000 1.131 140 K HN 0.655 nan 8.250 nan 0.000 0.427 141 A N 2.388 125.260 122.820 0.087 0.000 2.323 141 A HA 0.318 4.637 4.320 -0.002 0.000 0.305 141 A C -0.494 177.212 177.584 0.203 0.000 1.275 141 A CA -0.473 51.663 52.037 0.166 0.000 0.804 141 A CB 1.305 20.442 19.000 0.227 0.000 1.152 141 A HN 0.573 nan 8.150 nan 0.000 0.487 142 S N 1.414 117.168 115.700 0.090 0.000 2.592 142 S HA 0.503 4.972 4.470 -0.002 0.000 0.271 142 S C 1.682 176.164 174.600 -0.197 0.000 1.326 142 S CA 0.226 58.431 58.200 0.009 0.000 1.024 142 S CB 0.908 64.086 63.200 -0.037 0.000 0.921 142 S HN 1.228 nan 8.310 nan 0.000 0.527 143 S N 2.549 118.018 115.700 -0.385 0.000 2.474 143 S HA 0.052 4.521 4.470 -0.002 0.000 0.235 143 S C 1.773 175.860 174.600 -0.854 0.000 0.997 143 S CA 1.597 59.149 58.200 -1.079 0.000 0.949 143 S CB -1.008 61.928 63.200 -0.441 0.000 0.766 143 S HN 0.991 nan 8.310 nan 0.000 0.517 144 F N 0.939 120.638 119.950 -0.419 0.000 2.365 144 F HA 0.192 4.718 4.527 -0.002 0.000 0.300 144 F C 1.809 177.472 175.800 -0.229 0.000 1.090 144 F CA 1.139 58.985 58.000 -0.257 0.000 1.408 144 F CB -0.771 38.143 39.000 -0.143 0.000 1.060 144 F HN 0.470 nan 8.300 nan 0.000 0.534 145 E N -0.017 120.029 120.200 -0.257 0.000 2.422 145 E HA 0.388 4.737 4.350 -0.002 0.000 0.267 145 E C -0.908 175.752 176.600 0.101 0.000 1.466 145 E CA 0.370 56.739 56.400 -0.053 0.000 1.767 145 E CB -0.884 28.854 29.700 0.063 0.000 1.471 145 E HN 0.831 nan 8.360 nan 0.000 0.446 146 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 146 Y HA 0.000 4.547 4.550 -0.005 0.000 0.201 146 Y CA 0.000 58.101 58.100 0.001 0.000 1.940 146 Y CB 0.000 38.461 38.460 0.002 0.000 1.050 146 Y HN 0.000 nan 8.280 nan 0.000 0.758