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 2c8s_1_A DATA FIRST_RESID 24 DATA SEQUENCE SQGKEGGRDT PAVKKFLETG ENLYIDDKSc LRNGESLFAT SCSGCHGHLA DATA SEQUENCE EGKLGPGLND NYWTYPSNTT DVGLFATIFG GANGMMGPHN ENLTPDEMLQ DATA SEQUENCE TIAWIRHLYT GPKQDAVWLN DEQKKAYTPY KQGEVIPKDA KGQcKPLDE 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 24 S HA 0.000 nan 4.470 nan 0.000 0.327 24 S C 0.000 174.603 174.600 0.006 0.000 1.055 24 S CA 0.000 58.201 58.200 0.002 0.000 1.107 24 S CB 0.000 nan 63.200 nan 0.000 0.593 25 Q N -1.481 118.324 119.800 0.009 0.000 1.927 25 Q HA 0.620 4.938 4.340 -0.037 0.000 0.367 25 Q C 1.378 177.385 176.000 0.013 0.000 0.410 25 Q CA 1.441 57.251 55.803 0.012 0.000 0.954 25 Q CB -1.752 nan 28.738 nan 0.000 0.669 25 Q HN 2.538 nan 8.270 nan 0.000 0.271 26 G N 1.093 109.900 108.800 0.010 0.000 2.634 26 G HA2 -0.215 3.723 3.960 -0.037 0.000 0.309 26 G HA3 -0.215 3.723 3.960 -0.037 0.000 0.309 26 G C 0.266 175.174 174.900 0.013 0.000 1.265 26 G CA 0.813 45.919 45.100 0.010 0.000 0.998 26 G HN 1.129 nan 8.290 nan 0.000 0.551 27 K N 2.154 122.561 120.400 0.013 0.000 2.464 27 K HA 0.648 4.946 4.320 -0.037 0.000 0.252 27 K C 0.439 177.050 176.600 0.017 0.000 1.000 27 K CA 1.016 57.312 56.287 0.015 0.000 0.951 27 K CB 0.751 33.258 32.500 0.012 0.000 1.183 27 K HN 1.039 nan 8.250 nan 0.000 0.445 28 E N 1.509 121.722 120.200 0.022 0.000 4.500 28 E HA 0.577 4.905 4.350 -0.037 0.000 0.170 28 E C 0.501 177.121 176.600 0.033 0.000 1.197 28 E CA 0.286 56.702 56.400 0.026 0.000 0.777 28 E CB -0.251 nan 29.700 nan 0.000 2.333 28 E HN 0.443 nan 8.360 nan 0.000 0.479 29 G N -2.617 106.208 108.800 0.042 0.000 2.861 29 G HA2 0.505 4.443 3.960 -0.037 0.000 0.140 29 G HA3 0.505 4.443 3.960 -0.037 0.000 0.140 29 G C 1.605 176.544 174.900 0.065 0.000 1.440 29 G CA 1.888 47.019 45.100 0.051 0.000 0.907 29 G HN 1.914 nan 8.290 nan 0.000 0.686 30 G N 0.712 109.559 108.800 0.078 0.000 4.300 30 G HA2 -0.383 3.555 3.960 -0.037 0.000 0.222 30 G HA3 -0.383 3.555 3.960 -0.037 0.000 0.222 30 G C 1.252 176.222 174.900 0.116 0.000 1.344 30 G CA 1.340 46.500 45.100 0.101 0.000 1.014 30 G HN 0.766 nan 8.290 nan 0.000 0.641 31 R N 1.070 121.630 120.500 0.100 0.000 2.565 31 R HA 0.247 4.565 4.340 -0.037 0.000 0.347 31 R C 0.604 176.944 176.300 0.068 0.000 1.010 31 R CA 0.717 56.878 56.100 0.103 0.000 1.126 31 R CB 0.552 30.922 30.300 0.117 0.000 1.331 31 R HN 0.654 nan 8.270 nan 0.000 0.552 32 D N -0.145 120.290 120.400 0.057 0.000 2.539 32 D HA -0.033 4.585 4.640 -0.037 0.000 0.232 32 D C 0.293 176.616 176.300 0.037 0.000 1.256 32 D CA -0.096 53.928 54.000 0.040 0.000 0.810 32 D CB 0.321 41.144 40.800 0.038 0.000 1.090 32 D HN -0.060 nan 8.370 nan 0.000 0.519 33 T N -0.506 114.077 114.554 0.048 0.000 2.900 33 T HA 0.145 4.473 4.350 -0.037 0.000 0.307 33 T C -1.354 173.364 174.700 0.031 0.000 1.065 33 T CA -0.794 61.340 62.100 0.056 0.000 1.105 33 T CB 1.606 70.533 68.868 0.099 0.000 0.979 33 T HN -0.283 nan 8.240 nan 0.000 0.544 34 P HA -0.101 nan 4.420 nan 0.000 0.216 34 P C 1.602 178.881 177.300 -0.035 0.000 1.150 34 P CA 1.551 64.656 63.100 0.008 0.000 0.843 34 P CB -0.357 31.358 31.700 0.025 0.000 0.787 35 A N -0.371 122.403 122.820 -0.078 0.000 1.877 35 A HA -0.131 4.167 4.320 -0.037 0.000 0.216 35 A C 2.421 179.882 177.584 -0.206 0.000 1.186 35 A CA 1.858 53.724 52.037 -0.284 0.000 0.620 35 A CB -1.614 16.900 19.000 -0.810 0.000 0.822 35 A HN 0.062 nan 8.150 nan 0.000 0.443 36 V N 0.374 120.213 119.914 -0.126 0.000 2.407 36 V HA -0.261 3.837 4.120 -0.037 0.000 0.248 36 V C 2.538 178.626 176.094 -0.010 0.000 1.055 36 V CA 2.362 64.624 62.300 -0.063 0.000 1.049 36 V CB -0.664 31.147 31.823 -0.019 0.000 0.662 36 V HN 0.713 nan 8.190 nan 0.000 0.455 37 K N 0.494 120.881 120.400 -0.021 0.000 2.026 37 K HA -0.277 4.021 4.320 -0.037 0.000 0.208 37 K C 2.246 178.824 176.600 -0.036 0.000 1.048 37 K CA 1.956 58.228 56.287 -0.024 0.000 0.929 37 K CB -0.136 32.354 32.500 -0.017 0.000 0.713 37 K HN 0.252 nan 8.250 nan 0.000 0.439 38 K N 0.294 120.673 120.400 -0.035 0.000 2.097 38 K HA -0.146 4.152 4.320 -0.037 0.000 0.206 38 K C 1.830 178.411 176.600 -0.032 0.000 1.049 38 K CA 1.358 57.622 56.287 -0.040 0.000 0.933 38 K CB -0.518 31.956 32.500 -0.043 0.000 0.717 38 K HN 0.208 nan 8.250 nan 0.000 0.442 39 F N 0.823 120.652 119.950 -0.203 0.000 2.134 39 F HA -0.075 4.429 4.527 -0.037 0.000 0.299 39 F C 1.412 177.066 175.800 -0.242 0.000 1.097 39 F CA 1.472 59.324 58.000 -0.246 0.000 1.264 39 F CB -0.168 38.630 39.000 -0.335 0.000 1.001 39 F HN -0.025 nan 8.300 nan 0.000 0.479 40 L N -0.306 120.772 121.223 -0.241 0.000 2.376 40 L HA -0.103 4.215 4.340 -0.037 0.000 0.219 40 L C 2.021 178.740 176.870 -0.250 0.000 1.133 40 L CA 1.011 55.658 54.840 -0.322 0.000 0.816 40 L CB -0.546 41.411 42.059 -0.168 0.000 0.933 40 L HN 0.228 nan 8.230 nan 0.000 0.449 41 E N -0.660 119.429 120.200 -0.186 0.000 2.166 41 E HA -0.074 4.255 4.350 -0.037 0.000 0.192 41 E C 1.702 178.211 176.600 -0.152 0.000 0.967 41 E CA 1.475 57.791 56.400 -0.140 0.000 0.840 41 E CB 0.324 29.970 29.700 -0.091 0.000 0.795 41 E HN 0.448 nan 8.360 nan 0.000 0.470 42 T N -4.432 110.020 114.554 -0.171 0.000 3.087 42 T HA 0.327 4.655 4.350 -0.037 0.000 0.283 42 T C 1.396 175.978 174.700 -0.195 0.000 0.956 42 T CA 0.369 62.378 62.100 -0.152 0.000 0.894 42 T CB 1.104 69.915 68.868 -0.095 0.000 1.160 42 T HN 0.233 nan 8.240 nan 0.000 0.532 43 G N 1.601 110.205 108.800 -0.326 0.000 2.179 43 G HA2 -0.279 3.659 3.960 -0.037 0.000 0.260 43 G HA3 -0.279 3.659 3.960 -0.037 0.000 0.260 43 G C -0.148 174.705 174.900 -0.079 0.000 0.977 43 G CA 0.348 45.203 45.100 -0.408 0.000 0.641 43 G HN 0.899 nan 8.290 nan 0.000 0.533 44 E N 0.355 120.544 120.200 -0.018 0.000 2.338 44 E HA 0.339 4.667 4.350 -0.037 0.000 0.272 44 E C 0.115 176.789 176.600 0.123 0.000 1.029 44 E CA -0.525 55.904 56.400 0.048 0.000 0.872 44 E CB 0.184 29.884 29.700 -0.001 0.000 1.015 44 E HN 0.367 nan 8.360 nan 0.000 0.417 45 N N 5.146 123.892 118.700 0.076 0.000 2.609 45 N HA 0.118 4.836 4.740 -0.037 0.000 0.234 45 N C 0.828 176.304 175.510 -0.056 0.000 1.001 45 N CA -0.321 52.708 53.050 -0.035 0.000 0.926 45 N CB 0.475 38.945 38.487 -0.029 0.000 1.130 45 N HN 0.583 nan 8.380 nan 0.000 0.510 46 L N 2.692 123.826 121.223 -0.149 0.000 2.353 46 L HA -0.146 4.172 4.340 -0.037 0.000 0.220 46 L C 0.912 177.846 176.870 0.106 0.000 1.133 46 L CA 0.722 55.528 54.840 -0.058 0.000 0.798 46 L CB -0.379 41.623 42.059 -0.095 0.000 0.922 46 L HN 0.688 nan 8.230 nan 0.000 0.445 47 Y N -0.500 119.807 120.300 0.012 0.000 2.546 47 Y HA 0.105 4.632 4.550 -0.038 0.000 0.287 47 Y C 1.373 177.299 175.900 0.043 0.000 1.158 47 Y CA -1.162 56.950 58.100 0.020 0.000 1.307 47 Y CB -0.420 38.043 38.460 0.005 0.000 1.036 47 Y HN -0.052 nan 8.280 nan 0.000 0.532 48 I N 1.990 122.676 120.570 0.193 0.000 2.752 48 I HA -0.159 3.989 4.170 -0.037 0.000 0.289 48 I C 0.705 176.916 176.117 0.156 0.000 1.197 48 I CA 0.809 62.209 61.300 0.166 0.000 1.432 48 I CB -0.050 38.041 38.000 0.152 0.000 1.359 48 I HN 0.303 nan 8.210 nan 0.000 0.571 49 D N 2.176 122.669 120.400 0.154 0.000 3.046 49 D HA -0.197 4.421 4.640 -0.037 0.000 0.210 49 D C 0.401 176.756 176.300 0.091 0.000 1.124 49 D CA 1.116 55.194 54.000 0.130 0.000 0.986 49 D CB -0.773 40.112 40.800 0.141 0.000 1.118 49 D HN 0.679 nan 8.370 nan 0.000 0.416 50 D N 0.559 121.014 120.400 0.092 0.000 2.347 50 D HA 0.112 4.730 4.640 -0.037 0.000 0.235 50 D C 1.225 177.537 176.300 0.019 0.000 1.149 50 D CA -0.194 53.842 54.000 0.060 0.000 0.850 50 D CB 0.706 41.550 40.800 0.074 0.000 1.061 50 D HN 0.073 nan 8.370 nan 0.000 0.487 51 K N 1.494 121.902 120.400 0.013 0.000 2.113 51 K HA -0.184 4.114 4.320 -0.037 0.000 0.208 51 K C 2.025 178.610 176.600 -0.024 0.000 1.047 51 K CA 1.706 57.993 56.287 -0.000 0.000 0.928 51 K CB -0.004 32.502 32.500 0.011 0.000 0.716 51 K HN 0.469 nan 8.250 nan 0.000 0.446 52 S N 0.580 116.255 115.700 -0.043 0.000 2.368 52 S HA -0.152 4.296 4.470 -0.037 0.000 0.224 52 S C 2.318 176.846 174.600 -0.120 0.000 1.029 52 S CA 1.226 59.382 58.200 -0.074 0.000 0.988 52 S CB -0.710 62.445 63.200 -0.075 0.000 0.838 52 S HN 0.342 nan 8.310 nan 0.000 0.462 53 c N 1.519 120.025 118.600 -0.157 0.000 2.457 53 c HA 0.237 4.785 4.570 -0.037 0.000 0.278 53 c C 2.684 176.721 174.090 -0.088 0.000 1.309 53 c CA 0.187 56.376 56.329 -0.233 0.000 1.735 53 c CB -1.635 40.645 42.510 -0.384 0.000 1.992 53 c HN 0.561 nan 8.230 nan 0.000 0.493 54 L N 0.542 121.762 121.223 -0.005 0.000 2.046 54 L HA -0.140 4.178 4.340 -0.037 0.000 0.208 54 L C 2.957 179.771 176.870 -0.092 0.000 1.077 54 L CA 1.390 56.301 54.840 0.118 0.000 0.747 54 L CB -0.664 41.492 42.059 0.161 0.000 0.896 54 L HN 0.347 nan 8.230 nan 0.000 0.432 55 R N 0.051 120.474 120.500 -0.128 0.000 2.083 55 R HA -0.149 4.169 4.340 -0.037 0.000 0.237 55 R C 2.037 178.192 176.300 -0.241 0.000 1.137 55 R CA 1.487 57.464 56.100 -0.205 0.000 0.951 55 R CB -0.689 29.541 30.300 -0.117 0.000 0.851 55 R HN 0.438 nan 8.270 nan 0.000 0.434 56 N N 0.215 118.814 118.700 -0.170 0.000 2.106 56 N HA -0.100 4.618 4.740 -0.037 0.000 0.188 56 N C 1.886 177.306 175.510 -0.150 0.000 1.029 56 N CA 1.545 54.509 53.050 -0.143 0.000 0.848 56 N CB -0.798 37.618 38.487 -0.117 0.000 1.007 56 N HN 0.337 nan 8.380 nan 0.000 0.423 57 G N 0.722 109.448 108.800 -0.123 0.000 2.442 57 G HA2 -0.293 3.645 3.960 -0.037 0.000 0.219 57 G HA3 -0.293 3.645 3.960 -0.037 0.000 0.219 57 G C 1.415 176.153 174.900 -0.270 0.000 1.141 57 G CA 0.884 45.961 45.100 -0.037 0.000 0.763 57 G HN 0.431 nan 8.290 nan 0.000 0.554 58 E N 0.269 119.964 120.200 -0.843 0.000 2.077 58 E HA -0.118 4.210 4.350 -0.037 0.000 0.193 58 E C 2.657 178.993 176.600 -0.439 0.000 0.989 58 E CA 1.270 56.839 56.400 -1.386 0.000 0.800 58 E CB -0.072 28.663 29.700 -1.608 0.000 0.746 58 E HN 0.409 nan 8.360 nan 0.000 0.452 59 S N 0.481 116.012 115.700 -0.281 0.000 2.355 59 S HA -0.082 4.366 4.470 -0.037 0.000 0.222 59 S C 1.967 176.538 174.600 -0.047 0.000 1.031 59 S CA 0.790 58.917 58.200 -0.120 0.000 0.993 59 S CB -0.183 62.953 63.200 -0.106 0.000 0.859 59 S HN 0.249 nan 8.310 nan 0.000 0.453 60 L N 0.107 121.311 121.223 -0.031 0.000 2.046 60 L HA -0.100 4.218 4.340 -0.037 0.000 0.208 60 L C 2.254 179.165 176.870 0.067 0.000 1.077 60 L CA 1.336 56.188 54.840 0.020 0.000 0.747 60 L CB -0.534 41.549 42.059 0.040 0.000 0.896 60 L HN 0.268 nan 8.230 nan 0.000 0.432 61 F N 0.875 120.821 119.950 -0.006 0.000 2.171 61 F HA -0.223 4.285 4.527 -0.032 0.000 0.300 61 F C 2.413 178.261 175.800 0.079 0.000 1.090 61 F CA 1.098 59.144 58.000 0.077 0.000 1.293 61 F CB -0.265 38.852 39.000 0.194 0.000 1.013 61 F HN 0.003 nan 8.300 nan 0.000 0.486 62 A N -0.019 122.844 122.820 0.071 0.000 1.865 62 A HA -0.258 4.040 4.320 -0.037 0.000 0.217 62 A C 2.199 179.730 177.584 -0.089 0.000 1.191 62 A CA 2.800 54.845 52.037 0.013 0.000 0.623 62 A CB -1.636 17.402 19.000 0.064 0.000 0.826 62 A HN 0.507 nan 8.150 nan 0.000 0.444 63 T N -3.715 110.799 114.554 -0.066 0.000 3.088 63 T HA 0.128 4.456 4.350 -0.037 0.000 0.259 63 T C 1.543 176.195 174.700 -0.079 0.000 1.122 63 T CA 1.279 63.340 62.100 -0.064 0.000 1.095 63 T CB 0.181 69.024 68.868 -0.041 0.000 0.930 63 T HN 0.262 nan 8.240 nan 0.000 0.508 64 S N -0.389 115.247 115.700 -0.107 0.000 2.506 64 S HA 0.215 4.663 4.470 -0.037 0.000 0.219 64 S C 1.598 176.127 174.600 -0.117 0.000 1.031 64 S CA 0.021 58.170 58.200 -0.085 0.000 0.911 64 S CB 0.157 63.333 63.200 -0.040 0.000 0.812 64 S HN 0.710 nan 8.310 nan 0.000 0.497 65 C N 0.629 119.747 119.300 -0.302 0.000 3.054 65 C HA 0.214 4.652 4.460 -0.037 0.000 0.527 65 C C 2.848 177.579 174.990 -0.432 0.000 1.347 65 C CA 0.133 58.942 59.018 -0.349 0.000 2.453 65 C CB -0.763 26.659 27.740 -0.529 0.000 3.406 65 C HN 0.619 nan 8.230 nan 0.000 0.562 66 S N 2.365 117.635 115.700 -0.718 0.000 2.419 66 S HA -0.069 4.379 4.470 -0.037 0.000 0.235 66 S C 1.891 176.455 174.600 -0.059 0.000 1.019 66 S CA 1.909 59.935 58.200 -0.290 0.000 0.982 66 S CB -1.020 62.143 63.200 -0.063 0.000 0.789 66 S HN 0.645 nan 8.310 nan 0.000 0.490 67 G N -0.015 108.733 108.800 -0.088 0.000 2.462 67 G HA2 -0.166 3.772 3.960 -0.037 0.000 0.220 67 G HA3 -0.166 3.772 3.960 -0.037 0.000 0.220 67 G C 1.308 176.179 174.900 -0.049 0.000 1.121 67 G CA 1.142 46.213 45.100 -0.048 0.000 0.758 67 G HN 0.668 nan 8.290 nan 0.000 0.559 68 C N -1.812 117.442 119.300 -0.078 0.000 3.123 68 C HA 0.340 4.778 4.460 -0.037 0.000 0.399 68 C C 1.846 176.704 174.990 -0.219 0.000 1.320 68 C CA -0.296 58.626 59.018 -0.160 0.000 1.949 68 C CB -0.337 27.258 27.740 -0.243 0.000 2.692 68 C HN 0.480 nan 8.230 nan 0.000 0.623 69 H N 0.900 120.004 119.070 0.057 0.000 2.551 69 H HA 0.315 4.849 4.556 -0.037 0.000 0.271 69 H C 1.269 176.702 175.328 0.175 0.000 0.984 69 H CA 1.288 57.416 56.048 0.133 0.000 1.164 69 H CB 0.288 30.180 29.762 0.216 0.000 1.437 69 H HN 0.552 nan 8.280 nan 0.000 0.550 70 G N 0.251 109.190 108.800 0.231 0.000 2.692 70 G HA2 -0.249 3.689 3.960 -0.037 0.000 0.686 70 G HA3 -0.249 3.689 3.960 -0.037 0.000 0.686 70 G C 0.544 175.674 174.900 0.383 0.000 1.243 70 G CA 0.023 45.270 45.100 0.245 0.000 0.782 70 G HN 0.547 nan 8.290 nan 0.000 0.625 71 H N 0.467 119.678 119.070 0.235 0.000 2.390 71 H HA -0.051 4.485 4.556 -0.034 0.000 0.298 71 H C 1.822 177.367 175.328 0.361 0.000 1.106 71 H CA 1.736 57.959 56.048 0.292 0.000 1.297 71 H CB 0.118 29.998 29.762 0.196 0.000 1.375 71 H HN 0.334 nan 8.280 nan 0.000 0.509 72 L N 0.286 121.558 121.223 0.082 0.000 2.965 72 L HA 0.300 4.618 4.340 -0.037 0.000 0.254 72 L C 1.154 177.963 176.870 -0.102 0.000 1.220 72 L CA 0.262 55.020 54.840 -0.137 0.000 1.023 72 L CB 0.576 42.564 42.059 -0.119 0.000 1.355 72 L HN 0.379 nan 8.230 nan 0.000 0.545 73 A N 0.944 123.844 122.820 0.134 0.000 2.860 73 A HA -0.228 4.070 4.320 -0.037 0.000 0.267 73 A C 1.784 179.413 177.584 0.074 0.000 1.421 73 A CA 1.323 53.459 52.037 0.164 0.000 0.831 73 A CB -1.475 17.448 19.000 -0.128 0.000 1.041 73 A HN 0.705 nan 8.150 nan 0.000 0.623 74 E N 0.063 120.314 120.200 0.084 0.000 2.427 74 E HA 0.342 4.670 4.350 -0.037 0.000 0.196 74 E C 1.031 177.675 176.600 0.073 0.000 1.028 74 E CA 1.188 57.618 56.400 0.051 0.000 0.864 74 E CB -0.378 29.354 29.700 0.053 0.000 0.813 74 E HN 2.395 nan 8.360 nan 0.000 0.514 75 G N 0.824 109.700 108.800 0.127 0.000 2.674 75 G HA2 -0.107 3.831 3.960 -0.037 0.000 0.686 75 G HA3 -0.107 3.831 3.960 -0.037 0.000 0.686 75 G C -0.608 174.340 174.900 0.081 0.000 1.195 75 G CA -0.068 45.102 45.100 0.117 0.000 0.776 75 G HN 0.261 nan 8.290 nan 0.000 0.654 76 K N 0.334 120.761 120.400 0.046 0.000 2.780 76 K HA 0.377 4.675 4.320 -0.037 0.000 0.285 76 K C 1.513 178.104 176.600 -0.014 0.000 2.287 76 K CA 0.030 56.329 56.287 0.020 0.000 1.226 76 K CB -0.537 31.977 32.500 0.024 0.000 2.852 76 K HN 0.349 nan 8.250 nan 0.000 0.573 77 L N 1.517 122.708 121.223 -0.053 0.000 2.162 77 L HA 0.218 4.536 4.340 -0.037 0.000 0.205 77 L C 1.374 178.187 176.870 -0.095 0.000 1.086 77 L CA 0.806 55.606 54.840 -0.067 0.000 0.778 77 L CB -0.058 41.953 42.059 -0.080 0.000 0.928 77 L HN 0.399 nan 8.230 nan 0.000 0.446 78 G N -0.381 108.300 108.800 -0.199 0.000 2.488 78 G HA2 0.449 4.387 3.960 -0.037 0.000 0.318 78 G HA3 0.449 4.387 3.960 -0.037 0.000 0.318 78 G C -2.543 172.348 174.900 -0.014 0.000 1.188 78 G CA -1.033 43.923 45.100 -0.240 0.000 0.944 78 G HN -0.161 nan 8.290 nan 0.000 0.495 79 P HA 0.170 nan 4.420 nan 0.000 0.272 79 P C 0.414 177.851 177.300 0.229 0.000 1.240 79 P CA 0.017 63.224 63.100 0.178 0.000 0.791 79 P CB 0.727 32.526 31.700 0.166 0.000 0.978 80 G N 0.908 109.763 108.800 0.092 0.000 2.380 80 G HA2 0.335 4.273 3.960 -0.037 0.000 0.262 80 G HA3 0.335 4.273 3.960 -0.037 0.000 0.262 80 G C 0.678 175.512 174.900 -0.110 0.000 1.243 80 G CA -0.528 44.592 45.100 0.034 0.000 0.865 80 G HN 0.442 nan 8.290 nan 0.000 0.513 81 L N 2.208 123.354 121.223 -0.127 0.000 2.728 81 L HA 0.152 4.470 4.340 -0.037 0.000 0.238 81 L C 1.357 178.061 176.870 -0.277 0.000 1.143 81 L CA -0.202 54.450 54.840 -0.313 0.000 0.937 81 L CB 0.022 41.972 42.059 -0.181 0.000 1.225 81 L HN 0.634 nan 8.230 nan 0.000 0.507 82 N N -0.650 117.950 118.700 -0.167 0.000 2.251 82 N HA 0.018 4.736 4.740 -0.037 0.000 0.217 82 N C -0.244 175.283 175.510 0.027 0.000 1.124 82 N CA -0.209 52.811 53.050 -0.051 0.000 0.843 82 N CB -0.014 38.413 38.487 -0.099 0.000 1.024 82 N HN 0.340 nan 8.380 nan 0.000 0.501 83 D N -0.961 119.422 120.400 -0.030 0.000 2.687 83 D HA 0.186 4.804 4.640 -0.037 0.000 0.264 83 D C 0.431 176.866 176.300 0.224 0.000 1.091 83 D CA -0.802 53.226 54.000 0.047 0.000 1.123 83 D CB 0.003 40.781 40.800 -0.037 0.000 1.407 83 D HN -0.045 nan 8.370 nan 0.000 0.591 84 N N -1.183 117.691 118.700 0.290 0.000 2.313 84 N HA 0.012 4.730 4.740 -0.037 0.000 0.207 84 N C -0.845 174.816 175.510 0.251 0.000 1.141 84 N CA -0.348 52.948 53.050 0.410 0.000 0.830 84 N CB -0.462 38.266 38.487 0.402 0.000 1.008 84 N HN 0.454 nan 8.380 nan 0.000 0.481 85 Y N 0.430 120.647 120.300 -0.138 0.000 2.352 85 Y HA 0.531 5.057 4.550 -0.039 0.000 0.339 85 Y C -1.621 174.064 175.900 -0.360 0.000 0.992 85 Y CA -1.464 56.575 58.100 -0.102 0.000 1.100 85 Y CB 0.719 39.129 38.460 -0.082 0.000 1.192 85 Y HN -0.005 nan 8.280 nan 0.000 0.458 86 W N 5.146 125.925 121.300 -0.870 0.000 2.781 86 W HA 0.372 5.008 4.660 -0.040 0.000 0.333 86 W C 0.777 176.786 176.519 -0.849 0.000 1.047 86 W CA -0.663 56.305 57.345 -0.629 0.000 1.236 86 W CB 2.042 31.360 29.460 -0.236 0.000 1.394 86 W HN 0.487 nan 8.180 nan 0.000 0.466 87 T N 0.607 114.883 114.554 -0.464 0.000 2.788 87 T HA -0.177 4.151 4.350 -0.037 0.000 0.268 87 T C -0.106 174.243 174.700 -0.584 0.000 1.044 87 T CA 1.420 63.208 62.100 -0.521 0.000 1.139 87 T CB -0.299 68.228 68.868 -0.568 0.000 0.867 87 T HN 0.165 nan 8.240 nan 0.000 0.454 88 Y N 0.144 120.488 120.300 0.074 0.000 2.555 88 Y HA 0.367 4.895 4.550 -0.037 0.000 0.326 88 Y C -2.142 173.783 175.900 0.042 0.000 0.984 88 Y CA -3.110 55.027 58.100 0.063 0.000 1.298 88 Y CB 1.275 39.779 38.460 0.073 0.000 1.094 88 Y HN 0.007 nan 8.280 nan 0.000 0.500 89 P HA -0.210 nan 4.420 nan 0.000 0.222 89 P C 1.843 179.084 177.300 -0.099 0.000 1.142 89 P CA 1.612 64.703 63.100 -0.016 0.000 0.788 89 P CB 0.428 32.130 31.700 0.004 0.000 0.767 90 S N -0.576 115.114 115.700 -0.016 0.000 2.419 90 S HA -0.144 4.304 4.470 -0.037 0.000 0.235 90 S C 1.689 176.210 174.600 -0.132 0.000 1.019 90 S CA 1.103 59.274 58.200 -0.049 0.000 0.982 90 S CB -0.981 62.222 63.200 0.004 0.000 0.789 90 S HN 0.121 nan 8.310 nan 0.000 0.490 91 N N 1.155 119.745 118.700 -0.184 0.000 2.571 91 N HA -0.025 4.693 4.740 -0.037 0.000 0.189 91 N C 1.398 176.424 175.510 -0.807 0.000 1.154 91 N CA 1.246 54.081 53.050 -0.357 0.000 0.907 91 N CB -0.376 38.012 38.487 -0.165 0.000 0.977 91 N HN 0.739 nan 8.380 nan 0.000 0.449 92 T N -2.703 111.413 114.554 -0.729 0.000 3.113 92 T HA -0.006 4.322 4.350 -0.037 0.000 0.256 92 T C 1.001 175.611 174.700 -0.151 0.000 1.131 92 T CA 0.088 61.827 62.100 -0.600 0.000 1.074 92 T CB -0.247 68.383 68.868 -0.396 0.000 0.944 92 T HN 0.170 nan 8.240 nan 0.000 0.516 93 T N -1.356 113.101 114.554 -0.162 0.000 2.912 93 T HA 0.473 4.801 4.350 -0.037 0.000 0.288 93 T C -0.034 174.650 174.700 -0.026 0.000 1.030 93 T CA -0.815 61.262 62.100 -0.038 0.000 1.020 93 T CB 1.978 70.820 68.868 -0.042 0.000 1.056 93 T HN -0.211 nan 8.240 nan 0.000 0.480 94 D N 0.785 121.223 120.400 0.062 0.000 2.178 94 D HA -0.083 4.535 4.640 -0.037 0.000 0.202 94 D C 2.345 178.810 176.300 0.274 0.000 0.974 94 D CA 1.290 55.360 54.000 0.117 0.000 0.841 94 D CB -0.364 40.522 40.800 0.143 0.000 0.953 94 D HN 0.547 nan 8.370 nan 0.000 0.478 95 V N -1.115 118.940 119.914 0.234 0.000 2.427 95 V HA -0.022 4.076 4.120 -0.037 0.000 0.248 95 V C 2.294 178.476 176.094 0.147 0.000 1.051 95 V CA 1.935 64.327 62.300 0.153 0.000 1.048 95 V CB -1.368 30.341 31.823 -0.190 0.000 0.666 95 V HN 0.134 nan 8.190 nan 0.000 0.456 96 G N 0.272 109.105 108.800 0.054 0.000 2.402 96 G HA2 -0.159 3.779 3.960 -0.037 0.000 0.216 96 G HA3 -0.159 3.779 3.960 -0.037 0.000 0.216 96 G C 1.546 176.470 174.900 0.040 0.000 1.162 96 G CA 0.993 46.106 45.100 0.022 0.000 0.777 96 G HN 0.390 nan 8.290 nan 0.000 0.539 97 L N -0.039 121.195 121.223 0.019 0.000 2.046 97 L HA 0.069 4.387 4.340 -0.037 0.000 0.208 97 L C 2.486 179.397 176.870 0.069 0.000 1.077 97 L CA 1.598 56.438 54.840 -0.000 0.000 0.747 97 L CB -1.078 40.950 42.059 -0.052 0.000 0.896 97 L HN 0.286 nan 8.230 nan 0.000 0.432 98 F N 0.599 120.545 119.950 -0.007 0.000 2.102 98 F HA -0.226 4.278 4.527 -0.038 0.000 0.298 98 F C 2.394 178.208 175.800 0.024 0.000 1.105 98 F CA 1.893 59.879 58.000 -0.023 0.000 1.239 98 F CB -0.202 38.816 39.000 0.030 0.000 0.991 98 F HN 0.129 nan 8.300 nan 0.000 0.474 99 A N -0.651 122.346 122.820 0.296 0.000 1.933 99 A HA -0.179 4.119 4.320 -0.037 0.000 0.218 99 A C 2.151 179.785 177.584 0.083 0.000 1.175 99 A CA 2.217 54.370 52.037 0.194 0.000 0.628 99 A CB -1.421 17.665 19.000 0.142 0.000 0.814 99 A HN 0.453 nan 8.150 nan 0.000 0.444 100 T N 0.338 114.912 114.554 0.033 0.000 2.684 100 T HA -0.118 4.210 4.350 -0.037 0.000 0.267 100 T C 1.776 176.457 174.700 -0.032 0.000 1.036 100 T CA 1.564 63.651 62.100 -0.022 0.000 1.148 100 T CB -0.243 68.587 68.868 -0.062 0.000 0.863 100 T HN 0.317 nan 8.240 nan 0.000 0.436 101 I N 0.097 120.635 120.570 -0.054 0.000 2.277 101 I HA 0.024 4.172 4.170 -0.037 0.000 0.243 101 I C 2.020 178.152 176.117 0.024 0.000 1.094 101 I CA 1.143 62.420 61.300 -0.039 0.000 1.393 101 I CB -1.231 36.744 38.000 -0.042 0.000 1.078 101 I HN 0.177 nan 8.210 nan 0.000 0.417 102 F N 1.188 120.977 119.950 -0.267 0.000 2.365 102 F HA -0.004 4.501 4.527 -0.037 0.000 0.300 102 F C 2.271 178.020 175.800 -0.086 0.000 1.090 102 F CA 1.036 58.901 58.000 -0.224 0.000 1.408 102 F CB -0.640 38.142 39.000 -0.363 0.000 1.060 102 F HN 0.076 nan 8.300 nan 0.000 0.534 103 G N -1.500 107.364 108.800 0.106 0.000 3.651 103 G HA2 0.242 4.180 3.960 -0.037 0.000 0.279 103 G HA3 0.242 4.180 3.960 -0.037 0.000 0.279 103 G C 1.715 176.638 174.900 0.038 0.000 1.024 103 G CA 0.371 45.511 45.100 0.067 0.000 0.813 103 G HN 0.409 nan 8.290 nan 0.000 0.518 104 G N 1.153 109.979 108.800 0.043 0.000 2.443 104 G HA2 0.193 4.131 3.960 -0.037 0.000 0.219 104 G HA3 0.193 4.131 3.960 -0.037 0.000 0.219 104 G C 1.277 176.199 174.900 0.036 0.000 1.131 104 G CA 0.684 45.826 45.100 0.070 0.000 0.775 104 G HN 0.881 nan 8.290 nan 0.000 0.547 105 A N 1.537 124.363 122.820 0.011 0.000 2.133 105 A HA -0.006 4.292 4.320 -0.037 0.000 0.325 105 A C 0.665 178.246 177.584 -0.005 0.000 1.034 105 A CA 0.620 52.653 52.037 -0.007 0.000 1.390 105 A CB -1.196 17.794 19.000 -0.015 0.000 0.704 105 A HN 0.649 nan 8.150 nan 0.000 0.336 106 N N 0.178 118.872 118.700 -0.010 0.000 2.584 106 N HA -0.178 4.540 4.740 -0.037 0.000 0.291 106 N C 0.609 176.116 175.510 -0.006 0.000 1.203 106 N CA 1.315 54.358 53.050 -0.013 0.000 0.735 106 N CB -1.046 37.433 38.487 -0.013 0.000 0.936 106 N HN 1.080 nan 8.380 nan 0.000 0.549 107 G N 0.014 108.811 108.800 -0.005 0.000 3.244 107 G HA2 0.662 4.600 3.960 -0.037 0.000 0.197 107 G HA3 0.662 4.600 3.960 -0.037 0.000 0.197 107 G C 0.542 175.439 174.900 -0.004 0.000 1.531 107 G CA -0.164 44.932 45.100 -0.005 0.000 0.747 107 G HN 0.290 nan 8.290 nan 0.000 0.763 108 M N 0.077 119.668 119.600 -0.016 0.000 2.783 108 M HA 0.413 4.871 4.480 -0.037 0.000 0.443 108 M C 0.575 176.867 176.300 -0.013 0.000 1.265 108 M CA 0.222 55.525 55.300 0.005 0.000 0.844 108 M CB 1.110 33.725 32.600 0.024 0.000 1.596 108 M HN 0.214 nan 8.290 nan 0.000 0.546 109 M N 0.450 120.010 119.600 -0.067 0.000 2.496 109 M HA 0.400 4.858 4.480 -0.037 0.000 0.330 109 M C 0.328 176.723 176.300 0.158 0.000 1.133 109 M CA -0.178 55.055 55.300 -0.112 0.000 0.964 109 M CB 1.281 33.658 32.600 -0.372 0.000 1.401 109 M HN 0.336 nan 8.290 nan 0.000 0.520 110 G N 1.778 110.610 108.800 0.053 0.000 2.423 110 G HA2 -0.043 3.895 3.960 -0.037 0.000 0.684 110 G HA3 -0.043 3.895 3.960 -0.037 0.000 0.684 110 G C -3.177 171.512 174.900 -0.351 0.000 1.309 110 G CA -1.105 43.902 45.100 -0.155 0.000 0.950 110 G HN 0.063 nan 8.290 nan 0.000 0.587 111 P HA 0.300 nan 4.420 nan 0.000 0.225 111 P C -0.640 176.445 177.300 -0.358 0.000 1.830 111 P CA 0.136 63.050 63.100 -0.311 0.000 1.051 111 P CB -0.682 30.895 31.700 -0.205 0.000 1.929 112 H N 0.919 119.992 119.070 0.005 0.000 2.466 112 H HA 0.468 5.002 4.556 -0.036 0.000 0.338 112 H C -0.099 175.205 175.328 -0.039 0.000 1.091 112 H CA -0.641 55.404 56.048 -0.004 0.000 1.207 112 H CB 1.277 31.048 29.762 0.016 0.000 1.466 112 H HN 0.179 nan 8.280 nan 0.000 0.493 113 N N 0.843 119.576 118.700 0.056 0.000 2.269 113 N HA 0.101 4.819 4.740 -0.037 0.000 0.304 113 N C -0.960 174.477 175.510 -0.121 0.000 1.072 113 N CA -0.964 52.063 53.050 -0.039 0.000 0.802 113 N CB 1.852 40.309 38.487 -0.049 0.000 1.348 113 N HN 0.608 nan 8.380 nan 0.000 0.484 114 E N 1.490 121.551 120.200 -0.231 0.000 2.081 114 E HA -0.002 4.326 4.350 -0.037 0.000 0.270 114 E C -0.126 176.265 176.600 -0.349 0.000 1.180 114 E CA 0.063 56.176 56.400 -0.479 0.000 0.926 114 E CB 0.005 29.302 29.700 -0.673 0.000 1.035 114 E HN 0.671 nan 8.360 nan 0.000 0.418 115 N N 5.052 123.592 118.700 -0.266 0.000 2.257 115 N HA 0.042 4.760 4.740 -0.037 0.000 0.200 115 N C 0.198 175.636 175.510 -0.120 0.000 1.163 115 N CA -0.154 52.801 53.050 -0.157 0.000 0.891 115 N CB 0.390 38.822 38.487 -0.091 0.000 1.067 115 N HN 0.283 nan 8.380 nan 0.000 0.497 116 L N 1.856 123.004 121.223 -0.126 0.000 2.344 116 L HA 0.384 4.702 4.340 -0.037 0.000 0.272 116 L C 0.728 177.638 176.870 0.067 0.000 1.035 116 L CA -0.880 53.959 54.840 -0.001 0.000 0.807 116 L CB 1.678 43.783 42.059 0.076 0.000 1.237 116 L HN 0.038 nan 8.230 nan 0.000 0.442 117 T N -1.887 112.752 114.554 0.142 0.000 2.828 117 T HA 0.192 4.520 4.350 -0.037 0.000 0.290 117 T C -1.995 172.951 174.700 0.410 0.000 1.019 117 T CA -1.471 60.770 62.100 0.235 0.000 1.031 117 T CB 1.095 70.056 68.868 0.156 0.000 1.001 117 T HN 0.333 nan 8.240 nan 0.000 0.531 118 P HA -0.072 nan 4.420 nan 0.000 0.215 118 P C 1.084 178.519 177.300 0.224 0.000 1.153 118 P CA 1.151 64.471 63.100 0.367 0.000 0.853 118 P CB -0.032 31.844 31.700 0.293 0.000 0.788 119 D N -0.749 119.760 120.400 0.181 0.000 2.144 119 D HA -0.158 4.460 4.640 -0.037 0.000 0.200 119 D C 1.803 178.229 176.300 0.210 0.000 0.978 119 D CA 1.043 55.151 54.000 0.181 0.000 0.833 119 D CB -0.228 40.681 40.800 0.181 0.000 0.961 119 D HN 0.180 nan 8.370 nan 0.000 0.470 120 E N -0.726 119.576 120.200 0.172 0.000 2.106 120 E HA -0.179 4.149 4.350 -0.037 0.000 0.192 120 E C 1.842 178.533 176.600 0.151 0.000 0.984 120 E CA 0.637 57.119 56.400 0.136 0.000 0.806 120 E CB -0.085 29.679 29.700 0.107 0.000 0.750 120 E HN 0.289 nan 8.360 nan 0.000 0.458 121 M N 0.695 120.403 119.600 0.181 0.000 2.117 121 M HA -0.123 4.336 4.480 -0.037 0.000 0.262 121 M C 1.835 178.198 176.300 0.105 0.000 1.065 121 M CA 1.443 56.834 55.300 0.152 0.000 1.114 121 M CB -0.045 32.631 32.600 0.127 0.000 1.361 121 M HN 0.049 nan 8.290 nan 0.000 0.408 122 L N -0.837 120.428 121.223 0.069 0.000 2.141 122 L HA -0.236 4.082 4.340 -0.037 0.000 0.209 122 L C 2.381 179.367 176.870 0.194 0.000 1.094 122 L CA 1.263 56.093 54.840 -0.017 0.000 0.763 122 L CB -0.814 41.118 42.059 -0.212 0.000 0.908 122 L HN 0.418 nan 8.230 nan 0.000 0.437 123 Q N -0.731 119.230 119.800 0.267 0.000 2.079 123 Q HA -0.142 4.176 4.340 -0.037 0.000 0.200 123 Q C 2.185 178.286 176.000 0.168 0.000 0.974 123 Q CA 1.869 57.783 55.803 0.186 0.000 0.840 123 Q CB -0.213 28.550 28.738 0.042 0.000 0.898 123 Q HN 0.460 nan 8.270 nan 0.000 0.430 124 T N 1.426 116.077 114.554 0.163 0.000 2.777 124 T HA -0.088 4.240 4.350 -0.037 0.000 0.266 124 T C 1.896 176.713 174.700 0.196 0.000 1.040 124 T CA 0.901 63.127 62.100 0.211 0.000 1.141 124 T CB -0.148 68.837 68.868 0.195 0.000 0.868 124 T HN 0.188 nan 8.240 nan 0.000 0.444 125 I N 1.349 121.986 120.570 0.113 0.000 2.286 125 I HA -0.171 3.977 4.170 -0.037 0.000 0.248 125 I C 2.910 179.035 176.117 0.013 0.000 1.115 125 I CA 0.990 62.307 61.300 0.029 0.000 1.392 125 I CB -0.457 37.533 38.000 -0.017 0.000 1.065 125 I HN 0.195 nan 8.210 nan 0.000 0.418 126 A N 0.540 123.414 122.820 0.091 0.000 1.940 126 A HA -0.269 4.029 4.320 -0.037 0.000 0.219 126 A C 2.278 179.941 177.584 0.131 0.000 1.176 126 A CA 1.402 53.509 52.037 0.117 0.000 0.631 126 A CB -1.072 18.042 19.000 0.190 0.000 0.814 126 A HN 0.735 nan 8.150 nan 0.000 0.446 127 W N 0.400 121.683 121.300 -0.028 0.000 2.381 127 W HA -0.130 4.512 4.660 -0.030 0.000 0.301 127 W C 1.734 178.147 176.519 -0.175 0.000 1.205 127 W CA 1.456 58.758 57.345 -0.072 0.000 1.285 127 W CB -0.158 29.251 29.460 -0.086 0.000 1.133 127 W HN 0.325 nan 8.180 nan 0.000 0.521 128 I N 1.056 121.487 120.570 -0.232 0.000 2.208 128 I HA -0.356 3.792 4.170 -0.037 0.000 0.245 128 I C 2.564 178.427 176.117 -0.424 0.000 1.097 128 I CA 1.167 62.213 61.300 -0.424 0.000 1.363 128 I CB -0.520 37.345 38.000 -0.224 0.000 1.051 128 I HN -0.147 nan 8.210 nan 0.000 0.413 129 R N -0.256 120.032 120.500 -0.353 0.000 2.096 129 R HA -0.172 4.146 4.340 -0.037 0.000 0.235 129 R C 2.133 178.372 176.300 -0.100 0.000 1.127 129 R CA 1.248 57.117 56.100 -0.385 0.000 0.968 129 R CB -1.360 28.742 30.300 -0.330 0.000 0.861 129 R HN 0.546 nan 8.270 nan 0.000 0.440 130 H N 0.543 119.447 119.070 -0.277 0.000 2.457 130 H HA 0.063 4.600 4.556 -0.032 0.000 0.294 130 H C 1.632 176.722 175.328 -0.397 0.000 1.064 130 H CA 0.835 56.724 56.048 -0.265 0.000 1.330 130 H CB 0.257 29.760 29.762 -0.432 0.000 1.395 130 H HN 0.098 nan 8.280 nan 0.000 0.541 131 L N 0.690 121.481 121.223 -0.719 0.000 2.552 131 L HA -0.099 4.220 4.340 -0.037 0.000 0.227 131 L C 0.594 177.309 176.870 -0.259 0.000 1.146 131 L CA -0.163 54.187 54.840 -0.817 0.000 0.858 131 L CB -0.434 41.055 42.059 -0.949 0.000 0.969 131 L HN 0.195 nan 8.230 nan 0.000 0.451 132 Y N 1.407 121.603 120.300 -0.172 0.000 2.805 132 Y HA -0.136 4.394 4.550 -0.033 0.000 0.337 132 Y C 1.459 177.474 175.900 0.192 0.000 1.252 132 Y CA 0.620 58.751 58.100 0.053 0.000 1.515 132 Y CB 0.696 39.289 38.460 0.221 0.000 1.305 132 Y HN 0.075 nan 8.280 nan 0.000 0.600 133 T N 1.165 115.478 114.554 -0.401 0.000 3.087 133 T HA 0.396 4.724 4.350 -0.037 0.000 0.283 133 T C 0.621 175.047 174.700 -0.457 0.000 0.956 133 T CA 0.108 62.041 62.100 -0.277 0.000 0.894 133 T CB -0.475 68.313 68.868 -0.133 0.000 1.160 133 T HN 0.757 nan 8.240 nan 0.000 0.532 134 G N 2.105 110.190 108.800 -1.192 0.000 2.510 134 G HA2 0.602 4.540 3.960 -0.037 0.000 0.280 134 G HA3 0.602 4.540 3.960 -0.037 0.000 0.280 134 G C -2.785 171.992 174.900 -0.206 0.000 1.386 134 G CA -1.778 42.944 45.100 -0.630 0.000 1.047 134 G HN 0.151 nan 8.290 nan 0.000 0.527 135 P HA 0.094 nan 4.420 nan 0.000 0.265 135 P C 0.668 178.100 177.300 0.220 0.000 1.193 135 P CA -0.071 63.126 63.100 0.162 0.000 0.765 135 P CB 1.023 32.797 31.700 0.122 0.000 0.823 136 K N 3.700 124.235 120.400 0.224 0.000 2.103 136 K HA -0.237 4.061 4.320 -0.037 0.000 0.207 136 K C 1.602 178.163 176.600 -0.065 0.000 1.048 136 K CA 1.634 57.989 56.287 0.115 0.000 0.930 136 K CB 0.030 32.695 32.500 0.276 0.000 0.716 136 K HN 0.537 nan 8.250 nan 0.000 0.444 137 Q N -0.586 119.202 119.800 -0.020 0.000 2.436 137 Q HA -0.106 4.212 4.340 -0.037 0.000 0.209 137 Q C 0.404 176.322 176.000 -0.136 0.000 0.965 137 Q CA 1.141 56.899 55.803 -0.074 0.000 0.910 137 Q CB 0.200 28.923 28.738 -0.025 0.000 0.980 137 Q HN 0.237 nan 8.270 nan 0.000 0.491 138 D N 1.026 121.354 120.400 -0.119 0.000 2.349 138 D HA 0.145 4.764 4.640 -0.037 0.000 0.214 138 D C -0.110 175.842 176.300 -0.580 0.000 1.063 138 D CA 0.247 54.154 54.000 -0.155 0.000 0.847 138 D CB 0.567 41.424 40.800 0.095 0.000 0.933 138 D HN 0.345 nan 8.370 nan 0.000 0.513 139 A N 1.345 123.624 122.820 -0.902 0.000 3.091 139 A HA 0.224 4.522 4.320 -0.037 0.000 0.264 139 A C 1.669 178.307 177.584 -1.577 0.000 1.673 139 A CA -0.312 50.532 52.037 -1.988 0.000 1.362 139 A CB -0.645 17.471 19.000 -1.473 0.000 1.137 139 A HN 0.101 nan 8.150 nan 0.000 0.617 140 V N -2.233 116.971 119.914 -1.182 0.000 3.241 140 V HA -0.159 3.939 4.120 -0.037 0.000 0.269 140 V C 1.386 177.236 176.094 -0.406 0.000 1.151 140 V CA 1.340 63.296 62.300 -0.573 0.000 1.158 140 V CB -1.549 30.090 31.823 -0.306 0.000 0.764 140 V HN 0.962 nan 8.190 nan 0.000 0.508 141 W N -0.073 121.102 121.300 -0.208 0.000 3.256 141 W HA 0.646 5.282 4.660 -0.040 0.000 0.269 141 W C 0.167 176.617 176.519 -0.114 0.000 1.310 141 W CA -0.941 56.306 57.345 -0.164 0.000 1.673 141 W CB -0.690 28.657 29.460 -0.190 0.000 1.115 141 W HN 0.094 nan 8.180 nan 0.000 0.686 142 L N 3.069 124.084 121.223 -0.347 0.000 2.346 142 L HA 0.360 4.679 4.340 -0.037 0.000 0.276 142 L C 0.188 176.973 176.870 -0.143 0.000 1.006 142 L CA -1.252 53.489 54.840 -0.166 0.000 0.817 142 L CB 1.276 43.202 42.059 -0.223 0.000 1.272 142 L HN -0.010 nan 8.230 nan 0.000 0.421 143 N N 0.343 119.009 118.700 -0.058 0.000 2.322 143 N HA 0.034 4.752 4.740 -0.037 0.000 0.270 143 N C 0.233 175.713 175.510 -0.050 0.000 1.286 143 N CA -0.369 52.650 53.050 -0.052 0.000 0.948 143 N CB 0.376 38.850 38.487 -0.021 0.000 1.164 143 N HN 0.483 nan 8.380 nan 0.000 0.551 144 D N -0.791 119.587 120.400 -0.037 0.000 2.104 144 D HA -0.160 4.458 4.640 -0.037 0.000 0.194 144 D C 1.395 177.691 176.300 -0.006 0.000 0.994 144 D CA 1.812 55.796 54.000 -0.027 0.000 0.830 144 D CB -0.178 40.609 40.800 -0.021 0.000 0.959 144 D HN 0.672 nan 8.370 nan 0.000 0.452 145 E N 0.685 120.887 120.200 0.004 0.000 2.031 145 E HA -0.173 4.155 4.350 -0.037 0.000 0.193 145 E C 2.149 178.772 176.600 0.038 0.000 0.994 145 E CA 0.975 57.388 56.400 0.021 0.000 0.800 145 E CB -0.280 29.434 29.700 0.023 0.000 0.752 145 E HN 0.372 nan 8.360 nan 0.000 0.447 146 Q N 0.714 120.539 119.800 0.041 0.000 2.135 146 Q HA -0.136 4.182 4.340 -0.037 0.000 0.204 146 Q C 2.026 178.080 176.000 0.089 0.000 0.981 146 Q CA 1.165 57.012 55.803 0.073 0.000 0.856 146 Q CB -0.170 28.613 28.738 0.074 0.000 0.902 146 Q HN 0.178 nan 8.270 nan 0.000 0.425 147 K N 0.995 121.418 120.400 0.037 0.000 2.097 147 K HA -0.143 4.155 4.320 -0.037 0.000 0.206 147 K C 1.912 178.579 176.600 0.112 0.000 1.049 147 K CA 1.106 57.421 56.287 0.048 0.000 0.933 147 K CB 0.009 32.491 32.500 -0.031 0.000 0.717 147 K HN 0.150 nan 8.250 nan 0.000 0.442 148 K N 0.106 120.549 120.400 0.072 0.000 2.147 148 K HA -0.100 4.198 4.320 -0.037 0.000 0.205 148 K C 1.812 178.459 176.600 0.078 0.000 1.049 148 K CA 1.289 57.615 56.287 0.065 0.000 0.936 148 K CB -0.001 32.523 32.500 0.041 0.000 0.722 148 K HN 0.087 nan 8.250 nan 0.000 0.446 149 A N 0.482 123.362 122.820 0.100 0.000 2.275 149 A HA -0.002 4.296 4.320 -0.037 0.000 0.212 149 A C 0.230 177.893 177.584 0.131 0.000 1.201 149 A CA -0.311 51.785 52.037 0.098 0.000 0.843 149 A CB -0.274 18.787 19.000 0.100 0.000 0.873 149 A HN 0.311 nan 8.150 nan 0.000 0.492 150 Y N 0.994 121.331 120.300 0.062 0.000 2.511 150 Y HA 0.415 4.958 4.550 -0.012 0.000 0.332 150 Y C 0.269 176.204 175.900 0.058 0.000 1.177 150 Y CA 0.796 58.946 58.100 0.083 0.000 1.422 150 Y CB 0.493 39.012 38.460 0.098 0.000 1.271 150 Y HN 0.041 nan 8.280 nan 0.000 0.550 151 T N 8.139 122.130 114.554 -0.937 0.000 3.237 151 T HA 0.396 4.724 4.350 -0.037 0.000 0.319 151 T C -3.041 171.150 174.700 -0.848 0.000 1.037 151 T CA -1.801 59.797 62.100 -0.835 0.000 1.048 151 T CB 0.854 69.520 68.868 -0.336 0.000 1.081 151 T HN 0.486 nan 8.240 nan 0.000 0.455 152 P HA -0.001 nan 4.420 nan 0.000 0.259 152 P C -1.017 176.172 177.300 -0.186 0.000 1.163 152 P CA 0.094 63.024 63.100 -0.284 0.000 0.760 152 P CB -0.087 31.500 31.700 -0.189 0.000 0.762 153 Y N 3.020 123.191 120.300 -0.214 0.000 2.610 153 Y HA 0.298 4.828 4.550 -0.034 0.000 0.332 153 Y C 0.640 176.444 175.900 -0.160 0.000 1.201 153 Y CA 0.559 58.510 58.100 -0.247 0.000 1.465 153 Y CB 0.104 38.381 38.460 -0.306 0.000 1.283 153 Y HN 0.303 nan 8.280 nan 0.000 0.563 154 K N 6.468 126.408 120.400 -0.766 0.000 2.376 154 K HA 0.354 4.652 4.320 -0.037 0.000 0.257 154 K C -0.644 175.589 176.600 -0.613 0.000 0.939 154 K CA -0.857 55.146 56.287 -0.474 0.000 0.809 154 K CB 1.428 33.750 32.500 -0.296 0.000 1.121 154 K HN 0.839 nan 8.250 nan 0.000 0.425 155 Q N 0.227 119.894 119.800 -0.221 0.000 2.386 155 Q HA 0.350 4.668 4.340 -0.037 0.000 0.282 155 Q C 1.196 177.159 176.000 -0.062 0.000 1.050 155 Q CA 2.319 58.100 55.803 -0.038 0.000 0.918 155 Q CB 0.315 29.102 28.738 0.082 0.000 1.266 155 Q HN 1.413 nan 8.270 nan 0.000 0.423 156 G N 2.254 111.072 108.800 0.030 0.000 2.232 156 G HA2 -0.288 3.650 3.960 -0.037 0.000 0.226 156 G HA3 -0.288 3.650 3.960 -0.037 0.000 0.226 156 G C 0.002 174.915 174.900 0.022 0.000 0.996 156 G CA 0.171 45.290 45.100 0.033 0.000 0.626 156 G HN 0.715 nan 8.290 nan 0.000 0.509 157 E N 0.530 120.703 120.200 -0.045 0.000 2.442 157 E HA 0.369 4.697 4.350 -0.037 0.000 0.262 157 E C -0.442 176.241 176.600 0.138 0.000 1.004 157 E CA 0.180 56.579 56.400 -0.002 0.000 0.928 157 E CB 0.641 30.278 29.700 -0.105 0.000 0.937 157 E HN 0.248 nan 8.360 nan 0.000 0.446 158 V N 6.412 126.398 119.914 0.121 0.000 2.443 158 V HA 0.204 4.302 4.120 -0.037 0.000 0.293 158 V C -0.145 176.021 176.094 0.120 0.000 1.021 158 V CA -0.861 61.514 62.300 0.126 0.000 0.848 158 V CB 1.444 33.315 31.823 0.079 0.000 0.998 158 V HN 0.596 nan 8.190 nan 0.000 0.424 159 I N 6.121 126.772 120.570 0.135 0.000 2.471 159 I HA 0.242 4.390 4.170 -0.037 0.000 0.286 159 I C -2.034 174.113 176.117 0.051 0.000 1.079 159 I CA -2.244 59.115 61.300 0.098 0.000 1.398 159 I CB 0.671 38.721 38.000 0.082 0.000 1.403 159 I HN 0.378 nan 8.210 nan 0.000 0.530 160 P HA -0.015 nan 4.420 nan 0.000 0.260 160 P C 0.524 177.831 177.300 0.011 0.000 1.172 160 P CA 0.266 63.381 63.100 0.025 0.000 0.760 160 P CB 0.392 32.106 31.700 0.023 0.000 0.773 161 K N 2.108 122.512 120.400 0.007 0.000 2.362 161 K HA -0.111 4.187 4.320 -0.037 0.000 0.200 161 K C 0.940 177.536 176.600 -0.007 0.000 1.046 161 K CA 1.174 57.459 56.287 -0.003 0.000 0.952 161 K CB -0.068 32.431 32.500 -0.002 0.000 0.753 161 K HN 0.596 nan 8.250 nan 0.000 0.466 162 D N 0.119 120.519 120.400 -0.002 0.000 2.340 162 D HA 0.032 4.650 4.640 -0.037 0.000 0.217 162 D C 0.110 176.408 176.300 -0.004 0.000 1.081 162 D CA -0.247 53.751 54.000 -0.003 0.000 0.842 162 D CB -0.086 40.715 40.800 0.001 0.000 0.934 162 D HN -0.041 nan 8.370 nan 0.000 0.511 163 A N 0.475 123.293 122.820 -0.005 0.000 2.546 163 A HA 0.309 4.607 4.320 -0.037 0.000 0.243 163 A C 0.097 177.673 177.584 -0.013 0.000 1.063 163 A CA 0.165 52.199 52.037 -0.005 0.000 0.757 163 A CB 0.237 19.235 19.000 -0.005 0.000 0.991 163 A HN 0.032 nan 8.150 nan 0.000 0.503 164 K N 0.874 121.269 120.400 -0.008 0.000 2.316 164 K HA 0.796 5.094 4.320 -0.037 0.000 0.251 164 K C 0.434 177.028 176.600 -0.010 0.000 0.934 164 K CA 0.418 56.698 56.287 -0.012 0.000 0.802 164 K CB 2.117 34.614 32.500 -0.005 0.000 1.171 164 K HN 1.038 nan 8.250 nan 0.000 0.426 165 G N 0.557 109.347 108.800 -0.018 0.000 2.604 165 G HA2 0.057 3.995 3.960 -0.037 0.000 0.242 165 G HA3 0.057 3.995 3.960 -0.037 0.000 0.242 165 G C -0.451 174.441 174.900 -0.013 0.000 1.208 165 G CA -0.491 44.602 45.100 -0.010 0.000 0.912 165 G HN 0.450 nan 8.290 nan 0.000 0.502 166 Q N -1.075 118.721 119.800 -0.006 0.000 2.369 166 Q HA 0.103 4.421 4.340 -0.037 0.000 0.206 166 Q C 0.159 176.123 176.000 -0.061 0.000 0.963 166 Q CA 0.652 56.469 55.803 0.024 0.000 0.894 166 Q CB 0.103 28.933 28.738 0.154 0.000 0.965 166 Q HN 0.286 nan 8.270 nan 0.000 0.475 167 c N 1.758 120.260 118.600 -0.164 0.000 2.322 167 c HA 0.330 4.878 4.570 -0.037 0.000 0.324 167 c C 0.181 174.204 174.090 -0.113 0.000 1.284 167 c CA -1.454 54.750 56.329 -0.207 0.000 1.606 167 c CB 0.618 42.902 42.510 -0.375 0.000 2.251 167 c HN 0.258 nan 8.230 nan 0.000 0.502 168 K N 3.742 124.097 120.400 -0.074 0.000 2.379 168 K HA 0.184 4.482 4.320 -0.037 0.000 0.284 168 K C -2.349 174.217 176.600 -0.057 0.000 1.044 168 K CA -0.726 55.533 56.287 -0.048 0.000 0.974 168 K CB 0.376 32.860 32.500 -0.026 0.000 0.962 168 K HN 0.349 nan 8.250 nan 0.000 0.474 169 P HA -0.089 nan 4.420 nan 0.000 0.264 169 P C 0.296 177.569 177.300 -0.044 0.000 1.183 169 P CA 0.244 63.313 63.100 -0.052 0.000 0.763 169 P CB 0.497 32.173 31.700 -0.041 0.000 0.807 170 L N 1.769 122.962 121.223 -0.050 0.000 2.275 170 L HA -0.137 4.181 4.340 -0.037 0.000 0.215 170 L C 1.578 178.429 176.870 -0.032 0.000 1.119 170 L CA 1.429 56.245 54.840 -0.040 0.000 0.790 170 L CB -0.543 41.489 42.059 -0.046 0.000 0.919 170 L HN 0.476 nan 8.230 nan 0.000 0.443 171 D N -2.238 118.142 120.400 -0.033 0.000 2.566 171 D HA -0.003 4.615 4.640 -0.037 0.000 0.253 171 D C 0.563 176.851 176.300 -0.021 0.000 0.992 171 D CA -0.074 53.910 54.000 -0.026 0.000 0.940 171 D CB 0.007 40.791 40.800 -0.027 0.000 1.095 171 D HN -0.049 nan 8.370 nan 0.000 0.480 172 E N 0.000 120.187 120.200 -0.022 0.000 2.725 172 E HA 0.000 4.328 4.350 -0.037 0.000 0.291 172 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 172 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 172 E HN 0.000 nan 8.360 nan 0.000 0.440