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 2r28_1_A DATA FIRST_RESID 6 DATA SEQUENCE TEEQIAEFKE AFSLFDKDGD GTITTKELGT VMRSLGQNPT EAELQDMINE DATA SEQUENCE VDADGNGTID FPEFLTMMAR KMKDTDSEEE IREAFRVFDK DGNGYISAAE DATA SEQUENCE LRHVMTNLGE KLTDEEVDEM IREADIDGDG QVNYEEFVQM MTA 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.704 174.700 0.007 0.000 1.109 6 T CA 0.000 62.130 62.100 0.049 0.000 1.349 6 T CB 0.000 68.889 68.868 0.035 0.000 0.612 7 E N -0.003 120.194 120.200 -0.005 0.000 5.952 7 E HA -0.285 4.085 4.350 0.034 0.000 0.178 7 E C -0.340 176.223 176.600 -0.062 0.000 1.486 7 E CA 1.250 57.632 56.400 -0.030 0.000 2.534 7 E CB -1.352 28.328 29.700 -0.033 0.000 1.952 7 E HN 0.758 nan 8.360 nan 0.000 0.448 8 E N 0.308 120.465 120.200 -0.072 0.000 2.416 8 E HA 0.006 4.377 4.350 0.034 0.000 0.189 8 E C 1.266 177.764 176.600 -0.171 0.000 1.091 8 E CA 0.891 57.237 56.400 -0.090 0.000 0.889 8 E CB -0.079 29.590 29.700 -0.052 0.000 1.015 8 E HN 0.386 nan 8.360 nan 0.000 0.479 9 Q N 0.031 119.665 119.800 -0.278 0.000 2.152 9 Q HA -0.203 4.158 4.340 0.034 0.000 0.206 9 Q C 1.562 177.068 176.000 -0.823 0.000 0.985 9 Q CA 1.082 56.517 55.803 -0.614 0.000 0.863 9 Q CB -0.150 28.137 28.738 -0.752 0.000 0.904 9 Q HN 0.377 nan 8.270 nan 0.000 0.422 10 I N 0.827 121.167 120.570 -0.382 0.000 2.202 10 I HA -0.212 3.979 4.170 0.034 0.000 0.242 10 I C 2.443 178.608 176.117 0.080 0.000 1.091 10 I CA 1.320 62.602 61.300 -0.029 0.000 1.368 10 I CB -1.562 36.504 38.000 0.110 0.000 1.058 10 I HN 0.147 nan 8.210 nan 0.000 0.410 11 A N 0.701 123.526 122.820 0.008 0.000 1.948 11 A HA -0.232 4.109 4.320 0.034 0.000 0.220 11 A C 2.278 179.912 177.584 0.083 0.000 1.177 11 A CA 1.804 53.869 52.037 0.046 0.000 0.636 11 A CB -0.647 18.359 19.000 0.011 0.000 0.815 11 A HN 0.505 nan 8.150 nan 0.000 0.449 12 E N -0.981 119.226 120.200 0.011 0.000 2.047 12 E HA -0.116 4.255 4.350 0.034 0.000 0.191 12 E C 1.768 178.527 176.600 0.265 0.000 0.987 12 E CA 1.063 57.499 56.400 0.060 0.000 0.799 12 E CB -0.307 29.352 29.700 -0.067 0.000 0.752 12 E HN 0.780 nan 8.360 nan 0.000 0.449 13 F N 1.354 121.446 119.950 0.238 0.000 2.091 13 F HA -0.264 4.268 4.527 0.009 0.000 0.299 13 F C 2.441 178.524 175.800 0.472 0.000 1.103 13 F CA 0.828 59.033 58.000 0.342 0.000 1.228 13 F CB -0.105 39.118 39.000 0.372 0.000 0.984 13 F HN -0.067 nan 8.300 nan 0.000 0.477 14 K N -0.094 120.687 120.400 0.635 0.000 2.097 14 K HA -0.199 4.142 4.320 0.034 0.000 0.205 14 K C 1.797 178.613 176.600 0.359 0.000 1.050 14 K CA 1.369 57.947 56.287 0.485 0.000 0.938 14 K CB -0.188 32.450 32.500 0.230 0.000 0.718 14 K HN 0.052 nan 8.250 nan 0.000 0.442 15 E N 0.831 121.196 120.200 0.275 0.000 2.051 15 E HA -0.143 4.228 4.350 0.034 0.000 0.192 15 E C 1.775 178.495 176.600 0.200 0.000 0.991 15 E CA 1.486 58.000 56.400 0.190 0.000 0.799 15 E CB -0.125 29.658 29.700 0.139 0.000 0.748 15 E HN 0.308 nan 8.360 nan 0.000 0.449 16 A N -0.198 122.804 122.820 0.303 0.000 1.873 16 A HA -0.138 4.202 4.320 0.034 0.000 0.215 16 A C 2.205 179.948 177.584 0.265 0.000 1.186 16 A CA 1.341 53.596 52.037 0.364 0.000 0.616 16 A CB -1.014 18.333 19.000 0.579 0.000 0.823 16 A HN 0.432 nan 8.150 nan 0.000 0.442 17 F N 1.900 121.822 119.950 -0.047 0.000 2.091 17 F HA -0.273 4.274 4.527 0.033 0.000 0.299 17 F C 2.818 178.545 175.800 -0.122 0.000 1.103 17 F CA 2.355 60.071 58.000 -0.474 0.000 1.228 17 F CB -0.199 38.685 39.000 -0.194 0.000 0.984 17 F HN 0.330 nan 8.300 nan 0.000 0.477 18 S N 0.343 116.099 115.700 0.092 0.000 2.442 18 S HA -0.175 4.315 4.470 0.034 0.000 0.236 18 S C 1.975 176.519 174.600 -0.093 0.000 1.007 18 S CA 1.333 59.537 58.200 0.007 0.000 0.965 18 S CB -1.040 62.213 63.200 0.088 0.000 0.773 18 S HN 0.524 nan 8.310 nan 0.000 0.504 19 L N -1.083 120.066 121.223 -0.124 0.000 2.093 19 L HA 0.047 4.407 4.340 0.034 0.000 0.208 19 L C 2.249 178.907 176.870 -0.353 0.000 1.085 19 L CA 1.281 55.973 54.840 -0.248 0.000 0.755 19 L CB -0.554 41.293 42.059 -0.353 0.000 0.904 19 L HN 0.292 nan 8.230 nan 0.000 0.435 20 F N -0.423 119.378 119.950 -0.249 0.000 2.262 20 F HA -0.038 4.508 4.527 0.032 0.000 0.292 20 F C 1.349 176.951 175.800 -0.331 0.000 1.081 20 F CA 0.212 58.050 58.000 -0.270 0.000 1.355 20 F CB -0.202 38.603 39.000 -0.326 0.000 1.069 20 F HN -0.053 nan 8.300 nan 0.000 0.506 21 D N 1.165 121.371 120.400 -0.324 0.000 2.541 21 D HA -0.006 4.655 4.640 0.034 0.000 0.231 21 D C 1.122 177.344 176.300 -0.131 0.000 1.163 21 D CA 0.330 54.148 54.000 -0.303 0.000 1.077 21 D CB -0.022 40.495 40.800 -0.470 0.000 1.110 21 D HN 0.181 nan 8.370 nan 0.000 0.499 22 K N 0.814 121.164 120.400 -0.085 0.000 2.057 22 K HA -0.142 4.198 4.320 0.034 0.000 0.207 22 K C 1.215 177.795 176.600 -0.033 0.000 1.049 22 K CA 1.399 57.652 56.287 -0.056 0.000 0.931 22 K CB 0.137 32.611 32.500 -0.042 0.000 0.714 22 K HN 0.400 nan 8.250 nan 0.000 0.440 23 D N -0.747 119.639 120.400 -0.023 0.000 2.339 23 D HA 0.010 4.670 4.640 0.034 0.000 0.217 23 D C 0.924 177.229 176.300 0.007 0.000 1.050 23 D CA 0.624 54.621 54.000 -0.006 0.000 0.856 23 D CB 0.071 40.870 40.800 -0.001 0.000 0.922 23 D HN 0.238 nan 8.370 nan 0.000 0.518 24 G N 2.186 110.992 108.800 0.011 0.000 2.225 24 G HA2 -0.326 3.655 3.960 0.034 0.000 0.267 24 G HA3 -0.326 3.655 3.960 0.034 0.000 0.267 24 G C 0.577 175.517 174.900 0.067 0.000 1.024 24 G CA 0.609 45.736 45.100 0.044 0.000 0.784 24 G HN 0.572 nan 8.290 nan 0.000 0.507 25 D N -0.408 120.032 120.400 0.065 0.000 2.349 25 D HA 0.272 4.933 4.640 0.034 0.000 0.224 25 D C 1.767 178.135 176.300 0.113 0.000 1.029 25 D CA 0.733 54.776 54.000 0.070 0.000 0.879 25 D CB -0.538 40.294 40.800 0.052 0.000 0.906 25 D HN 1.565 nan 8.370 nan 0.000 0.528 26 G N 0.342 109.264 108.800 0.203 0.000 2.157 26 G HA2 -0.223 3.757 3.960 0.034 0.000 0.239 26 G HA3 -0.223 3.757 3.960 0.034 0.000 0.239 26 G C 0.344 175.482 174.900 0.398 0.000 0.982 26 G CA 0.550 45.838 45.100 0.313 0.000 0.650 26 G HN 0.861 nan 8.290 nan 0.000 0.527 27 T N -1.578 113.142 114.554 0.276 0.000 2.906 27 T HA 0.765 5.135 4.350 0.034 0.000 0.295 27 T C -0.383 174.364 174.700 0.078 0.000 1.061 27 T CA -0.923 61.316 62.100 0.232 0.000 1.000 27 T CB 2.555 71.500 68.868 0.129 0.000 1.103 27 T HN 0.600 nan 8.240 nan 0.000 0.486 28 I N 3.030 123.623 120.570 0.038 0.000 2.378 28 I HA 0.408 4.598 4.170 0.034 0.000 0.291 28 I C 0.900 177.015 176.117 -0.003 0.000 0.992 28 I CA -0.822 60.443 61.300 -0.058 0.000 1.154 28 I CB 2.053 39.966 38.000 -0.145 0.000 1.315 28 I HN 0.958 nan 8.210 nan 0.000 0.448 29 T N -0.114 114.439 114.554 -0.002 0.000 2.912 29 T HA 0.182 4.553 4.350 0.034 0.000 0.280 29 T C 1.370 176.076 174.700 0.010 0.000 0.989 29 T CA -0.066 62.040 62.100 0.009 0.000 0.995 29 T CB 1.537 70.411 68.868 0.011 0.000 1.077 29 T HN 0.755 nan 8.240 nan 0.000 0.531 30 T N -1.188 113.372 114.554 0.011 0.000 2.759 30 T HA -0.199 4.172 4.350 0.034 0.000 0.269 30 T C 1.745 176.457 174.700 0.020 0.000 1.042 30 T CA 1.445 63.553 62.100 0.013 0.000 1.140 30 T CB -0.521 68.353 68.868 0.010 0.000 0.864 30 T HN 0.739 nan 8.240 nan 0.000 0.455 31 K N 1.196 121.606 120.400 0.017 0.000 2.026 31 K HA -0.169 4.171 4.320 0.034 0.000 0.208 31 K C 2.348 178.963 176.600 0.025 0.000 1.048 31 K CA 1.758 58.055 56.287 0.017 0.000 0.929 31 K CB -0.198 32.309 32.500 0.011 0.000 0.713 31 K HN 0.570 nan 8.250 nan 0.000 0.439 32 E N 0.969 121.184 120.200 0.026 0.000 2.077 32 E HA -0.174 4.196 4.350 0.034 0.000 0.193 32 E C 2.159 178.818 176.600 0.099 0.000 0.989 32 E CA 0.937 57.361 56.400 0.039 0.000 0.800 32 E CB -0.095 29.614 29.700 0.016 0.000 0.746 32 E HN 0.283 nan 8.360 nan 0.000 0.452 33 L N 0.614 121.899 121.223 0.102 0.000 2.013 33 L HA -0.193 4.168 4.340 0.034 0.000 0.212 33 L C 2.430 179.383 176.870 0.138 0.000 1.073 33 L CA 1.593 56.526 54.840 0.154 0.000 0.753 33 L CB -0.691 41.401 42.059 0.055 0.000 0.890 33 L HN 0.263 nan 8.230 nan 0.000 0.432 34 G N -1.383 107.463 108.800 0.076 0.000 2.480 34 G HA2 -0.298 3.682 3.960 0.034 0.000 0.216 34 G HA3 -0.298 3.682 3.960 0.034 0.000 0.216 34 G C 1.424 176.354 174.900 0.049 0.000 1.200 34 G CA 1.278 46.411 45.100 0.055 0.000 0.782 34 G HN 0.331 nan 8.290 nan 0.000 0.554 35 T N 0.924 115.500 114.554 0.037 0.000 2.597 35 T HA -0.201 4.170 4.350 0.034 0.000 0.267 35 T C 2.545 177.247 174.700 0.003 0.000 1.053 35 T CA 1.921 64.029 62.100 0.014 0.000 1.165 35 T CB -0.558 68.311 68.868 0.002 0.000 0.863 35 T HN 0.061 nan 8.240 nan 0.000 0.427 36 V N 0.902 120.819 119.914 0.006 0.000 2.392 36 V HA -0.206 3.935 4.120 0.034 0.000 0.249 36 V C 2.444 178.537 176.094 -0.001 0.000 1.059 36 V CA 1.900 64.159 62.300 -0.068 0.000 1.051 36 V CB -0.653 31.027 31.823 -0.237 0.000 0.658 36 V HN 0.363 nan 8.190 nan 0.000 0.455 37 M N -0.363 119.293 119.600 0.093 0.000 2.117 37 M HA -0.145 4.356 4.480 0.034 0.000 0.262 37 M C 2.308 178.632 176.300 0.041 0.000 1.065 37 M CA 1.843 57.199 55.300 0.093 0.000 1.114 37 M CB -0.398 32.261 32.600 0.099 0.000 1.361 37 M HN 0.115 nan 8.290 nan 0.000 0.408 38 R N -1.195 119.321 120.500 0.026 0.000 2.120 38 R HA -0.088 4.272 4.340 0.034 0.000 0.234 38 R C 2.135 178.435 176.300 -0.000 0.000 1.123 38 R CA 1.598 57.705 56.100 0.012 0.000 0.975 38 R CB -0.469 29.836 30.300 0.008 0.000 0.866 38 R HN 0.364 nan 8.270 nan 0.000 0.446 39 S N 1.118 116.810 115.700 -0.013 0.000 2.400 39 S HA -0.061 4.429 4.470 0.034 0.000 0.232 39 S C 1.529 176.118 174.600 -0.019 0.000 1.025 39 S CA 0.900 59.084 58.200 -0.026 0.000 0.993 39 S CB -0.034 63.133 63.200 -0.054 0.000 0.808 39 S HN 0.268 nan 8.310 nan 0.000 0.478 40 L N 0.954 122.173 121.223 -0.007 0.000 2.645 40 L HA 0.223 4.584 4.340 0.034 0.000 0.234 40 L C 1.725 178.601 176.870 0.011 0.000 1.165 40 L CA 0.279 55.122 54.840 0.006 0.000 0.944 40 L CB -0.774 41.301 42.059 0.026 0.000 1.149 40 L HN 0.493 nan 8.230 nan 0.000 0.446 41 G N -1.127 107.677 108.800 0.006 0.000 2.234 41 G HA2 -0.253 3.728 3.960 0.034 0.000 0.260 41 G HA3 -0.253 3.728 3.960 0.034 0.000 0.260 41 G C 0.474 175.380 174.900 0.010 0.000 0.987 41 G CA -0.088 45.016 45.100 0.006 0.000 0.625 41 G HN 0.379 nan 8.290 nan 0.000 0.532 42 Q N 0.283 120.093 119.800 0.017 0.000 2.382 42 Q HA 0.371 4.732 4.340 0.034 0.000 0.229 42 Q C 0.199 176.210 176.000 0.018 0.000 1.006 42 Q CA -0.034 55.782 55.803 0.020 0.000 0.916 42 Q CB 0.520 29.277 28.738 0.032 0.000 1.235 42 Q HN 0.533 nan 8.270 nan 0.000 0.512 43 N N 1.169 119.878 118.700 0.016 0.000 2.726 43 N HA 0.199 4.959 4.740 0.034 0.000 0.253 43 N C -2.445 173.073 175.510 0.014 0.000 1.530 43 N CA -0.968 52.090 53.050 0.014 0.000 0.772 43 N CB 0.939 39.431 38.487 0.009 0.000 1.220 43 N HN 0.310 nan 8.380 nan 0.000 0.508 44 P HA 0.079 nan 4.420 nan 0.000 0.275 44 P C 0.116 177.424 177.300 0.014 0.000 1.227 44 P CA 0.021 63.131 63.100 0.017 0.000 0.781 44 P CB 1.397 33.112 31.700 0.024 0.000 0.906 45 T N 0.257 114.817 114.554 0.010 0.000 2.828 45 T HA 0.009 4.380 4.350 0.034 0.000 0.290 45 T C 1.393 176.098 174.700 0.009 0.000 1.019 45 T CA -0.103 62.002 62.100 0.008 0.000 1.031 45 T CB 0.553 69.424 68.868 0.006 0.000 1.001 45 T HN 0.469 nan 8.240 nan 0.000 0.531 46 E N 2.053 122.258 120.200 0.008 0.000 2.130 46 E HA -0.098 4.272 4.350 0.034 0.000 0.196 46 E C 2.089 178.693 176.600 0.005 0.000 0.998 46 E CA 2.066 58.471 56.400 0.007 0.000 0.806 46 E CB -0.747 28.956 29.700 0.006 0.000 0.738 46 E HN 0.693 nan 8.360 nan 0.000 0.459 47 A N 0.702 123.524 122.820 0.004 0.000 1.883 47 A HA -0.252 4.089 4.320 0.034 0.000 0.217 47 A C 2.262 179.847 177.584 0.001 0.000 1.186 47 A CA 1.882 53.920 52.037 0.002 0.000 0.624 47 A CB -0.757 18.244 19.000 0.002 0.000 0.822 47 A HN 0.463 nan 8.150 nan 0.000 0.444 48 E N -0.194 120.008 120.200 0.003 0.000 2.077 48 E HA -0.167 4.203 4.350 0.034 0.000 0.193 48 E C 1.973 178.574 176.600 0.001 0.000 0.989 48 E CA 1.156 57.558 56.400 0.002 0.000 0.800 48 E CB -0.208 29.495 29.700 0.005 0.000 0.746 48 E HN 0.636 nan 8.360 nan 0.000 0.452 49 L N 0.760 121.987 121.223 0.005 0.000 2.046 49 L HA -0.224 4.137 4.340 0.034 0.000 0.208 49 L C 2.790 179.659 176.870 -0.001 0.000 1.077 49 L CA 1.087 55.930 54.840 0.005 0.000 0.747 49 L CB -0.472 41.594 42.059 0.013 0.000 0.896 49 L HN 0.193 nan 8.230 nan 0.000 0.432 50 Q N -0.311 119.490 119.800 0.000 0.000 2.124 50 Q HA -0.261 4.099 4.340 0.034 0.000 0.202 50 Q C 1.697 177.694 176.000 -0.006 0.000 0.977 50 Q CA 1.953 57.755 55.803 -0.002 0.000 0.850 50 Q CB -0.371 28.367 28.738 -0.000 0.000 0.901 50 Q HN 0.546 nan 8.270 nan 0.000 0.429 51 D N 0.325 120.721 120.400 -0.007 0.000 2.144 51 D HA -0.092 4.568 4.640 0.034 0.000 0.200 51 D C 1.968 178.258 176.300 -0.017 0.000 0.978 51 D CA 0.901 54.895 54.000 -0.011 0.000 0.833 51 D CB 0.061 40.856 40.800 -0.009 0.000 0.961 51 D HN 0.102 nan 8.370 nan 0.000 0.470 52 M N -0.148 119.441 119.600 -0.020 0.000 2.117 52 M HA -0.112 4.389 4.480 0.034 0.000 0.262 52 M C 2.135 178.412 176.300 -0.037 0.000 1.065 52 M CA 1.086 56.367 55.300 -0.033 0.000 1.114 52 M CB -0.194 32.385 32.600 -0.034 0.000 1.361 52 M HN 0.180 nan 8.290 nan 0.000 0.408 53 I N 0.224 120.779 120.570 -0.025 0.000 2.202 53 I HA -0.284 3.907 4.170 0.034 0.000 0.242 53 I C 1.890 177.997 176.117 -0.016 0.000 1.091 53 I CA 1.162 62.451 61.300 -0.019 0.000 1.368 53 I CB -0.909 37.086 38.000 -0.007 0.000 1.058 53 I HN 0.349 nan 8.210 nan 0.000 0.410 54 N N 1.191 119.882 118.700 -0.014 0.000 2.223 54 N HA -0.185 4.575 4.740 0.034 0.000 0.185 54 N C 1.655 177.154 175.510 -0.017 0.000 1.016 54 N CA 1.211 54.254 53.050 -0.012 0.000 0.863 54 N CB -0.309 38.173 38.487 -0.010 0.000 0.983 54 N HN 0.463 nan 8.380 nan 0.000 0.429 55 E N -0.038 120.147 120.200 -0.024 0.000 2.204 55 E HA -0.098 4.272 4.350 0.034 0.000 0.195 55 E C 1.532 178.111 176.600 -0.036 0.000 0.990 55 E CA 1.091 57.473 56.400 -0.031 0.000 0.821 55 E CB 0.205 29.883 29.700 -0.037 0.000 0.750 55 E HN 0.370 nan 8.360 nan 0.000 0.477 56 V N -2.182 117.710 119.914 -0.037 0.000 3.556 56 V HA 0.121 4.261 4.120 0.034 0.000 0.287 56 V C 0.481 176.562 176.094 -0.022 0.000 1.422 56 V CA -0.153 62.122 62.300 -0.040 0.000 1.038 56 V CB 0.360 32.148 31.823 -0.060 0.000 0.850 56 V HN -0.082 nan 8.190 nan 0.000 0.437 57 D N 1.924 122.316 120.400 -0.012 0.000 2.545 57 D HA 0.452 5.113 4.640 0.034 0.000 0.227 57 D C 1.427 177.726 176.300 -0.002 0.000 1.150 57 D CA 0.686 54.686 54.000 -0.000 0.000 1.046 57 D CB 0.951 41.753 40.800 0.003 0.000 1.098 57 D HN 0.393 nan 8.370 nan 0.000 0.502 58 A N 3.093 125.912 122.820 -0.003 0.000 1.969 58 A HA -0.174 4.167 4.320 0.034 0.000 0.218 58 A C 1.710 179.294 177.584 0.001 0.000 1.169 58 A CA 1.471 53.505 52.037 -0.005 0.000 0.635 58 A CB -0.162 18.833 19.000 -0.008 0.000 0.810 58 A HN 0.572 nan 8.150 nan 0.000 0.445 59 D N -2.257 118.147 120.400 0.006 0.000 2.349 59 D HA 0.254 4.914 4.640 0.034 0.000 0.215 59 D C 1.175 177.480 176.300 0.008 0.000 1.016 59 D CA 0.858 54.862 54.000 0.008 0.000 0.870 59 D CB -0.677 40.131 40.800 0.012 0.000 0.917 59 D HN 0.796 nan 8.370 nan 0.000 0.524 60 G N 1.691 110.495 108.800 0.008 0.000 2.147 60 G HA2 -0.341 3.639 3.960 0.034 0.000 0.244 60 G HA3 -0.341 3.639 3.960 0.034 0.000 0.244 60 G C 0.609 175.514 174.900 0.009 0.000 1.005 60 G CA 0.428 45.532 45.100 0.006 0.000 0.713 60 G HN 0.585 nan 8.290 nan 0.000 0.515 61 N N 0.208 118.916 118.700 0.014 0.000 2.268 61 N HA 0.371 5.132 4.740 0.034 0.000 0.204 61 N C 1.653 177.174 175.510 0.018 0.000 1.124 61 N CA 0.682 53.741 53.050 0.016 0.000 0.838 61 N CB -0.119 38.380 38.487 0.020 0.000 0.994 61 N HN 1.575 nan 8.380 nan 0.000 0.489 62 G N -0.440 108.369 108.800 0.015 0.000 2.179 62 G HA2 -0.289 3.692 3.960 0.034 0.000 0.260 62 G HA3 -0.289 3.692 3.960 0.034 0.000 0.260 62 G C 0.111 175.022 174.900 0.019 0.000 0.977 62 G CA 0.871 45.980 45.100 0.014 0.000 0.641 62 G HN 0.908 nan 8.290 nan 0.000 0.533 63 T N -1.811 112.760 114.554 0.028 0.000 2.901 63 T HA 0.748 5.119 4.350 0.034 0.000 0.293 63 T C -0.233 174.500 174.700 0.055 0.000 1.084 63 T CA -0.907 61.217 62.100 0.039 0.000 1.008 63 T CB 2.429 71.326 68.868 0.048 0.000 1.170 63 T HN 0.539 nan 8.240 nan 0.000 0.509 64 I N 3.034 123.649 120.570 0.074 0.000 2.315 64 I HA 0.332 4.523 4.170 0.034 0.000 0.291 64 I C 0.109 176.359 176.117 0.221 0.000 1.006 64 I CA -0.658 60.714 61.300 0.119 0.000 1.265 64 I CB 0.952 39.020 38.000 0.113 0.000 1.387 64 I HN 0.795 nan 8.210 nan 0.000 0.475 65 D N 4.961 125.481 120.400 0.199 0.000 2.511 65 D HA 0.081 4.741 4.640 0.034 0.000 0.276 65 D C 0.881 177.309 176.300 0.213 0.000 1.220 65 D CA -0.405 53.732 54.000 0.228 0.000 1.077 65 D CB 0.424 41.296 40.800 0.120 0.000 1.126 65 D HN 0.372 nan 8.370 nan 0.000 0.583 66 F N 0.521 120.349 119.950 -0.204 0.000 2.075 66 F HA -0.016 4.530 4.527 0.031 0.000 0.297 66 F C -0.843 174.907 175.800 -0.083 0.000 1.113 66 F CA 1.518 59.290 58.000 -0.381 0.000 1.218 66 F CB -1.037 37.615 39.000 -0.581 0.000 0.984 66 F HN 0.267 nan 8.300 nan 0.000 0.472 67 P HA -0.180 nan 4.420 nan 0.000 0.218 67 P C 0.956 178.205 177.300 -0.085 0.000 1.149 67 P CA 1.821 64.895 63.100 -0.043 0.000 0.817 67 P CB -0.184 31.529 31.700 0.022 0.000 0.785 68 E N -0.894 119.295 120.200 -0.019 0.000 2.106 68 E HA -0.154 4.217 4.350 0.034 0.000 0.192 68 E C 1.967 178.546 176.600 -0.034 0.000 0.984 68 E CA 0.722 57.111 56.400 -0.019 0.000 0.806 68 E CB -0.665 29.051 29.700 0.026 0.000 0.750 68 E HN 0.208 nan 8.360 nan 0.000 0.458 69 F N 1.560 121.429 119.950 -0.136 0.000 2.134 69 F HA -0.201 4.348 4.527 0.036 0.000 0.299 69 F C 1.849 177.472 175.800 -0.296 0.000 1.097 69 F CA 0.908 58.809 58.000 -0.165 0.000 1.264 69 F CB -0.062 38.949 39.000 0.019 0.000 1.001 69 F HN -0.067 nan 8.300 nan 0.000 0.479 70 L N 0.582 121.539 121.223 -0.444 0.000 2.013 70 L HA -0.255 4.105 4.340 0.034 0.000 0.212 70 L C 2.546 179.151 176.870 -0.441 0.000 1.073 70 L CA 2.366 56.849 54.840 -0.596 0.000 0.753 70 L CB -1.870 39.831 42.059 -0.596 0.000 0.890 70 L HN 0.197 nan 8.230 nan 0.000 0.432 71 T N -1.017 113.357 114.554 -0.300 0.000 2.708 71 T HA -0.268 4.103 4.350 0.034 0.000 0.266 71 T C 1.932 176.492 174.700 -0.234 0.000 1.037 71 T CA 1.572 63.542 62.100 -0.217 0.000 1.146 71 T CB -0.213 68.571 68.868 -0.141 0.000 0.865 71 T HN 0.271 nan 8.240 nan 0.000 0.435 72 M N 0.281 119.717 119.600 -0.275 0.000 2.082 72 M HA -0.147 4.354 4.480 0.034 0.000 0.258 72 M C 2.056 178.149 176.300 -0.345 0.000 1.069 72 M CA 1.701 56.829 55.300 -0.287 0.000 1.102 72 M CB -0.197 32.218 32.600 -0.309 0.000 1.336 72 M HN 0.157 nan 8.290 nan 0.000 0.404 73 M N 0.164 119.451 119.600 -0.522 0.000 2.086 73 M HA -0.115 4.386 4.480 0.034 0.000 0.261 73 M C 2.477 178.632 176.300 -0.242 0.000 1.067 73 M CA 1.912 56.951 55.300 -0.435 0.000 1.116 73 M CB -1.920 30.325 32.600 -0.592 0.000 1.348 73 M HN 0.454 nan 8.290 nan 0.000 0.407 74 A N 0.437 123.116 122.820 -0.236 0.000 1.884 74 A HA -0.228 4.113 4.320 0.034 0.000 0.219 74 A C 2.380 179.901 177.584 -0.106 0.000 1.197 74 A CA 1.982 53.932 52.037 -0.144 0.000 0.637 74 A CB -0.677 18.235 19.000 -0.146 0.000 0.827 74 A HN 0.491 nan 8.150 nan 0.000 0.450 75 R N -1.072 119.356 120.500 -0.120 0.000 2.075 75 R HA -0.049 4.312 4.340 0.034 0.000 0.232 75 R C 2.200 178.455 176.300 -0.075 0.000 1.126 75 R CA 1.165 57.212 56.100 -0.089 0.000 0.963 75 R CB -0.281 29.964 30.300 -0.092 0.000 0.858 75 R HN 0.335 nan 8.270 nan 0.000 0.435 76 K N 0.712 121.054 120.400 -0.095 0.000 2.057 76 K HA -0.021 4.319 4.320 0.034 0.000 0.206 76 K C 2.084 178.660 176.600 -0.040 0.000 1.050 76 K CA 1.167 57.413 56.287 -0.068 0.000 0.935 76 K CB -0.057 32.392 32.500 -0.086 0.000 0.715 76 K HN 0.173 nan 8.250 nan 0.000 0.439 77 M N 0.426 119.999 119.600 -0.045 0.000 2.067 77 M HA -0.203 4.298 4.480 0.034 0.000 0.260 77 M C 2.317 178.613 176.300 -0.007 0.000 1.069 77 M CA 1.656 56.946 55.300 -0.016 0.000 1.117 77 M CB -0.297 32.296 32.600 -0.012 0.000 1.334 77 M HN 0.011 nan 8.290 nan 0.000 0.407 78 K N 0.278 120.668 120.400 -0.016 0.000 2.063 78 K HA -0.206 4.135 4.320 0.034 0.000 0.208 78 K C 1.327 177.925 176.600 -0.004 0.000 1.048 78 K CA 1.804 58.086 56.287 -0.009 0.000 0.928 78 K CB 0.005 32.494 32.500 -0.018 0.000 0.713 78 K HN 0.259 nan 8.250 nan 0.000 0.442 79 D N -0.398 119.996 120.400 -0.010 0.000 2.123 79 D HA -0.095 4.565 4.640 0.034 0.000 0.200 79 D C 1.809 178.115 176.300 0.011 0.000 0.976 79 D CA 1.268 55.266 54.000 -0.004 0.000 0.831 79 D CB -0.363 40.429 40.800 -0.013 0.000 0.974 79 D HN 0.206 nan 8.370 nan 0.000 0.469 80 T N 1.102 115.663 114.554 0.011 0.000 2.777 80 T HA -0.105 4.265 4.350 0.034 0.000 0.266 80 T C 1.254 175.973 174.700 0.033 0.000 1.040 80 T CA 1.070 63.183 62.100 0.023 0.000 1.141 80 T CB -0.147 68.733 68.868 0.021 0.000 0.868 80 T HN 0.038 nan 8.240 nan 0.000 0.444 81 D N 0.788 121.205 120.400 0.028 0.000 2.084 81 D HA -0.077 4.584 4.640 0.034 0.000 0.194 81 D C 2.375 178.702 176.300 0.044 0.000 0.990 81 D CA 1.274 55.295 54.000 0.035 0.000 0.826 81 D CB -0.691 40.126 40.800 0.028 0.000 0.971 81 D HN 0.284 nan 8.370 nan 0.000 0.453 82 S N 0.584 116.306 115.700 0.036 0.000 2.353 82 S HA -0.228 4.262 4.470 0.034 0.000 0.222 82 S C 1.890 176.528 174.600 0.063 0.000 1.035 82 S CA 2.081 60.306 58.200 0.041 0.000 1.025 82 S CB -0.338 62.875 63.200 0.021 0.000 0.902 82 S HN 0.439 nan 8.310 nan 0.000 0.440 83 E N 0.642 120.880 120.200 0.063 0.000 2.070 83 E HA -0.280 4.091 4.350 0.034 0.000 0.197 83 E C 2.118 178.796 176.600 0.129 0.000 1.004 83 E CA 1.659 58.118 56.400 0.098 0.000 0.805 83 E CB -0.702 29.050 29.700 0.087 0.000 0.744 83 E HN 0.769 nan 8.360 nan 0.000 0.451 84 E N 1.315 121.572 120.200 0.096 0.000 2.077 84 E HA -0.221 4.150 4.350 0.034 0.000 0.193 84 E C 2.224 178.895 176.600 0.118 0.000 0.989 84 E CA 1.604 58.059 56.400 0.093 0.000 0.800 84 E CB 0.042 29.780 29.700 0.064 0.000 0.746 84 E HN 0.569 nan 8.360 nan 0.000 0.452 85 E N 0.157 120.425 120.200 0.114 0.000 2.152 85 E HA -0.154 4.216 4.350 0.034 0.000 0.192 85 E C 2.182 178.906 176.600 0.207 0.000 0.983 85 E CA 0.759 57.239 56.400 0.132 0.000 0.818 85 E CB -0.301 29.460 29.700 0.102 0.000 0.758 85 E HN 0.341 nan 8.360 nan 0.000 0.467 86 I N 1.468 122.172 120.570 0.224 0.000 2.179 86 I HA -0.246 3.944 4.170 0.034 0.000 0.242 86 I C 2.989 179.400 176.117 0.490 0.000 1.088 86 I CA 1.376 62.892 61.300 0.360 0.000 1.357 86 I CB -0.326 37.817 38.000 0.239 0.000 1.051 86 I HN 0.051 nan 8.210 nan 0.000 0.409 87 R N 0.886 121.621 120.500 0.391 0.000 2.103 87 R HA -0.268 4.092 4.340 0.034 0.000 0.242 87 R C 2.204 178.656 176.300 0.253 0.000 1.142 87 R CA 2.048 58.349 56.100 0.334 0.000 0.960 87 R CB -0.117 30.277 30.300 0.155 0.000 0.858 87 R HN 0.254 nan 8.270 nan 0.000 0.439 88 E N -0.067 120.254 120.200 0.203 0.000 2.072 88 E HA -0.059 4.312 4.350 0.034 0.000 0.190 88 E C 1.713 178.409 176.600 0.161 0.000 0.982 88 E CA 1.417 57.902 56.400 0.142 0.000 0.803 88 E CB -0.132 29.631 29.700 0.106 0.000 0.755 88 E HN 0.444 nan 8.360 nan 0.000 0.453 89 A N 0.001 122.973 122.820 0.254 0.000 1.933 89 A HA -0.155 4.186 4.320 0.034 0.000 0.218 89 A C 2.166 179.891 177.584 0.235 0.000 1.175 89 A CA 1.388 53.610 52.037 0.308 0.000 0.628 89 A CB -0.982 18.356 19.000 0.563 0.000 0.814 89 A HN 0.475 nan 8.150 nan 0.000 0.444 90 F N 0.795 120.701 119.950 -0.073 0.000 2.126 90 F HA -0.203 4.344 4.527 0.033 0.000 0.299 90 F C 2.436 178.146 175.800 -0.151 0.000 1.096 90 F CA 2.103 59.820 58.000 -0.471 0.000 1.255 90 F CB -0.128 38.666 39.000 -0.344 0.000 0.997 90 F HN 0.243 nan 8.300 nan 0.000 0.479 91 R N 0.331 120.902 120.500 0.118 0.000 2.096 91 R HA -0.129 4.231 4.340 0.034 0.000 0.235 91 R C 1.984 178.235 176.300 -0.083 0.000 1.127 91 R CA 1.868 57.981 56.100 0.023 0.000 0.968 91 R CB -0.815 29.522 30.300 0.062 0.000 0.861 91 R HN 0.323 nan 8.270 nan 0.000 0.440 92 V N 1.056 120.910 119.914 -0.100 0.000 2.287 92 V HA -0.249 3.892 4.120 0.034 0.000 0.248 92 V C 2.179 178.103 176.094 -0.283 0.000 1.053 92 V CA 2.020 64.198 62.300 -0.202 0.000 1.027 92 V CB -0.657 31.000 31.823 -0.276 0.000 0.646 92 V HN 0.204 nan 8.190 nan 0.000 0.447 93 F N 0.209 120.026 119.950 -0.222 0.000 2.146 93 F HA -0.057 4.490 4.527 0.033 0.000 0.298 93 F C 1.609 177.219 175.800 -0.317 0.000 1.096 93 F CA 1.439 59.285 58.000 -0.256 0.000 1.275 93 F CB -0.330 38.473 39.000 -0.328 0.000 1.008 93 F HN 0.154 nan 8.300 nan 0.000 0.480 94 D N 0.639 120.859 120.400 -0.299 0.000 2.767 94 D HA 0.003 4.663 4.640 0.034 0.000 0.231 94 D C 1.196 177.406 176.300 -0.150 0.000 1.105 94 D CA 0.280 54.095 54.000 -0.310 0.000 1.024 94 D CB -0.290 40.185 40.800 -0.542 0.000 1.123 94 D HN 0.127 nan 8.370 nan 0.000 0.470 95 K N 0.106 120.433 120.400 -0.122 0.000 2.211 95 K HA -0.110 4.230 4.320 0.034 0.000 0.203 95 K C 1.139 177.693 176.600 -0.077 0.000 1.050 95 K CA 1.157 57.381 56.287 -0.105 0.000 0.945 95 K CB 0.254 32.669 32.500 -0.141 0.000 0.732 95 K HN 0.347 nan 8.250 nan 0.000 0.451 96 D N -0.869 119.494 120.400 -0.062 0.000 2.349 96 D HA -0.004 4.657 4.640 0.034 0.000 0.224 96 D C 0.979 177.273 176.300 -0.010 0.000 1.029 96 D CA 0.690 54.671 54.000 -0.032 0.000 0.879 96 D CB -0.038 40.750 40.800 -0.020 0.000 0.906 96 D HN 0.183 nan 8.370 nan 0.000 0.528 97 G N 1.521 110.314 108.800 -0.013 0.000 2.168 97 G HA2 -0.418 3.562 3.960 0.034 0.000 0.257 97 G HA3 -0.418 3.562 3.960 0.034 0.000 0.257 97 G C 0.643 175.568 174.900 0.042 0.000 0.997 97 G CA 0.602 45.709 45.100 0.011 0.000 0.708 97 G HN 0.699 nan 8.290 nan 0.000 0.520 98 N N -0.716 118.024 118.700 0.067 0.000 2.398 98 N HA 0.353 5.114 4.740 0.034 0.000 0.188 98 N C 1.661 177.258 175.510 0.145 0.000 1.122 98 N CA 0.548 53.671 53.050 0.121 0.000 0.866 98 N CB 0.081 38.658 38.487 0.150 0.000 0.970 98 N HN 1.345 nan 8.380 nan 0.000 0.462 99 G N -0.669 108.190 108.800 0.097 0.000 2.141 99 G HA2 -0.266 3.715 3.960 0.034 0.000 0.242 99 G HA3 -0.266 3.715 3.960 0.034 0.000 0.242 99 G C -0.708 174.081 174.900 -0.184 0.000 0.982 99 G CA 0.197 45.296 45.100 -0.003 0.000 0.662 99 G HN 0.419 nan 8.290 nan 0.000 0.527 100 Y N -0.818 119.616 120.300 0.223 0.000 2.457 100 Y HA 0.643 5.214 4.550 0.035 0.000 0.343 100 Y C 0.430 176.316 175.900 -0.023 0.000 0.994 100 Y CA -1.206 56.993 58.100 0.166 0.000 1.031 100 Y CB 1.489 40.006 38.460 0.095 0.000 1.246 100 Y HN 0.082 nan 8.280 nan 0.000 0.449 101 I N 3.377 123.985 120.570 0.063 0.000 2.297 101 I HA 0.250 4.440 4.170 0.034 0.000 0.291 101 I C 0.172 176.313 176.117 0.039 0.000 1.033 101 I CA -0.362 60.895 61.300 -0.072 0.000 1.253 101 I CB 0.746 38.618 38.000 -0.212 0.000 1.396 101 I HN 0.651 nan 8.210 nan 0.000 0.476 102 S N 4.796 120.515 115.700 0.032 0.000 2.632 102 S HA 0.434 4.925 4.470 0.034 0.000 0.267 102 S C 1.317 175.934 174.600 0.028 0.000 1.276 102 S CA -0.219 58.001 58.200 0.033 0.000 0.998 102 S CB 1.770 64.983 63.200 0.022 0.000 0.953 102 S HN 0.696 nan 8.310 nan 0.000 0.547 103 A N 1.836 124.671 122.820 0.026 0.000 1.917 103 A HA 0.012 4.352 4.320 0.034 0.000 0.219 103 A C 2.389 180.000 177.584 0.044 0.000 1.182 103 A CA 2.151 54.206 52.037 0.030 0.000 0.633 103 A CB -1.736 17.278 19.000 0.023 0.000 0.819 103 A HN 1.376 nan 8.150 nan 0.000 0.448 104 A N -0.389 122.454 122.820 0.039 0.000 1.877 104 A HA -0.174 4.166 4.320 0.034 0.000 0.216 104 A C 1.925 179.554 177.584 0.076 0.000 1.186 104 A CA 1.682 53.749 52.037 0.050 0.000 0.620 104 A CB -0.560 18.458 19.000 0.029 0.000 0.822 104 A HN 0.646 nan 8.150 nan 0.000 0.443 105 E N -0.746 119.488 120.200 0.055 0.000 2.051 105 E HA -0.198 4.173 4.350 0.034 0.000 0.192 105 E C 1.962 178.674 176.600 0.187 0.000 0.991 105 E CA 1.246 57.692 56.400 0.076 0.000 0.799 105 E CB -0.282 29.434 29.700 0.026 0.000 0.748 105 E HN 0.477 nan 8.360 nan 0.000 0.449 106 L N 1.452 122.772 121.223 0.163 0.000 2.017 106 L HA -0.175 4.186 4.340 0.034 0.000 0.208 106 L C 2.294 179.291 176.870 0.212 0.000 1.073 106 L CA 1.801 56.762 54.840 0.201 0.000 0.745 106 L CB -0.467 41.618 42.059 0.043 0.000 0.894 106 L HN -0.062 nan 8.230 nan 0.000 0.432 107 R N -1.646 118.939 120.500 0.142 0.000 2.083 107 R HA -0.270 4.091 4.340 0.034 0.000 0.237 107 R C 2.424 178.808 176.300 0.140 0.000 1.137 107 R CA 1.908 58.080 56.100 0.120 0.000 0.951 107 R CB -0.478 29.873 30.300 0.085 0.000 0.851 107 R HN 0.667 nan 8.270 nan 0.000 0.434 108 H N -0.332 118.775 119.070 0.062 0.000 2.253 108 H HA -0.133 4.443 4.556 0.034 0.000 0.296 108 H C 1.916 177.264 175.328 0.034 0.000 1.074 108 H CA 2.659 58.729 56.048 0.036 0.000 1.263 108 H CB -0.259 29.516 29.762 0.020 0.000 1.363 108 H HN 0.024 nan 8.280 nan 0.000 0.489 109 V N 0.854 120.908 119.914 0.235 0.000 2.252 109 V HA -0.354 3.787 4.120 0.034 0.000 0.249 109 V C 2.645 178.790 176.094 0.084 0.000 1.056 109 V CA 2.126 64.478 62.300 0.087 0.000 1.022 109 V CB -0.606 31.149 31.823 -0.112 0.000 0.641 109 V HN 0.534 nan 8.190 nan 0.000 0.445 110 M N -0.330 119.389 119.600 0.198 0.000 2.195 110 M HA -0.180 4.320 4.480 0.034 0.000 0.260 110 M C 2.118 178.449 176.300 0.053 0.000 1.066 110 M CA 2.090 57.478 55.300 0.147 0.000 1.089 110 M CB -1.472 31.214 32.600 0.143 0.000 1.377 110 M HN 0.488 nan 8.290 nan 0.000 0.411 111 T N 0.778 115.338 114.554 0.011 0.000 2.671 111 T HA -0.058 4.313 4.350 0.034 0.000 0.250 111 T C 1.473 176.133 174.700 -0.068 0.000 1.068 111 T CA 1.434 63.514 62.100 -0.033 0.000 1.177 111 T CB -0.460 68.376 68.868 -0.054 0.000 0.876 111 T HN 0.300 nan 8.240 nan 0.000 0.405 112 N N 1.623 120.239 118.700 -0.141 0.000 2.314 112 N HA -0.099 4.661 4.740 0.034 0.000 0.191 112 N C 1.590 177.051 175.510 -0.081 0.000 1.007 112 N CA 0.570 53.533 53.050 -0.145 0.000 0.883 112 N CB -0.490 37.855 38.487 -0.236 0.000 0.969 112 N HN 0.388 nan 8.380 nan 0.000 0.441 113 L N -2.310 118.879 121.223 -0.057 0.000 2.270 113 L HA 0.195 4.555 4.340 0.034 0.000 0.210 113 L C 1.322 178.184 176.870 -0.013 0.000 1.104 113 L CA 1.348 56.170 54.840 -0.029 0.000 0.804 113 L CB 0.110 42.162 42.059 -0.012 0.000 0.937 113 L HN 0.256 nan 8.230 nan 0.000 0.450 114 G N -0.571 108.222 108.800 -0.011 0.000 3.876 114 G HA2 -0.194 3.787 3.960 0.034 0.000 0.203 114 G HA3 -0.194 3.787 3.960 0.034 0.000 0.203 114 G C -0.282 174.621 174.900 0.004 0.000 1.162 114 G CA 0.003 45.101 45.100 -0.003 0.000 0.903 114 G HN 0.222 nan 8.290 nan 0.000 0.390 115 E N 1.780 121.991 120.200 0.017 0.000 2.129 115 E HA 0.562 4.932 4.350 0.034 0.000 0.283 115 E C -0.167 176.446 176.600 0.021 0.000 1.080 115 E CA -0.388 56.026 56.400 0.024 0.000 0.867 115 E CB 0.788 30.512 29.700 0.040 0.000 1.056 115 E HN 0.096 nan 8.360 nan 0.000 0.404 116 K N 4.848 125.256 120.400 0.014 0.000 2.284 116 K HA 0.338 4.678 4.320 0.034 0.000 0.287 116 K C -0.871 175.740 176.600 0.017 0.000 1.081 116 K CA -0.248 56.046 56.287 0.012 0.000 0.910 116 K CB -0.130 32.373 32.500 0.006 0.000 1.088 116 K HN 0.553 nan 8.250 nan 0.000 0.478 117 L N 1.575 122.812 121.223 0.023 0.000 2.333 117 L HA 0.487 4.848 4.340 0.034 0.000 0.269 117 L C 0.660 177.542 176.870 0.021 0.000 1.010 117 L CA -1.062 53.792 54.840 0.023 0.000 0.818 117 L CB 1.980 44.057 42.059 0.030 0.000 1.306 117 L HN 0.410 nan 8.230 nan 0.000 0.430 118 T N -1.136 113.428 114.554 0.018 0.000 2.849 118 T HA 0.066 4.436 4.350 0.034 0.000 0.284 118 T C 0.799 175.510 174.700 0.019 0.000 1.004 118 T CA -0.412 61.698 62.100 0.016 0.000 1.021 118 T CB 0.750 69.625 68.868 0.012 0.000 1.013 118 T HN 0.617 nan 8.240 nan 0.000 0.527 119 D N 1.290 121.701 120.400 0.018 0.000 2.158 119 D HA -0.114 4.547 4.640 0.034 0.000 0.197 119 D C 1.757 178.066 176.300 0.015 0.000 0.995 119 D CA 1.342 55.353 54.000 0.018 0.000 0.846 119 D CB -0.005 40.805 40.800 0.016 0.000 0.941 119 D HN 0.748 nan 8.370 nan 0.000 0.456 120 E N 0.486 120.693 120.200 0.012 0.000 2.106 120 E HA -0.157 4.213 4.350 0.034 0.000 0.192 120 E C 1.757 178.363 176.600 0.010 0.000 0.984 120 E CA 0.684 57.090 56.400 0.009 0.000 0.806 120 E CB 0.184 29.888 29.700 0.007 0.000 0.750 120 E HN 0.291 nan 8.360 nan 0.000 0.458 121 E N -0.168 120.039 120.200 0.011 0.000 2.072 121 E HA -0.173 4.198 4.350 0.034 0.000 0.191 121 E C 2.268 178.876 176.600 0.013 0.000 0.985 121 E CA 1.528 57.935 56.400 0.011 0.000 0.801 121 E CB 0.048 29.755 29.700 0.013 0.000 0.750 121 E HN 0.296 nan 8.360 nan 0.000 0.452 122 V N -0.036 119.889 119.914 0.018 0.000 2.343 122 V HA -0.231 3.910 4.120 0.034 0.000 0.247 122 V C 1.532 177.634 176.094 0.014 0.000 1.051 122 V CA 1.955 64.267 62.300 0.020 0.000 1.036 122 V CB -0.515 31.326 31.823 0.031 0.000 0.654 122 V HN 0.022 nan 8.190 nan 0.000 0.451 123 D N 0.492 120.899 120.400 0.013 0.000 2.117 123 D HA -0.175 4.485 4.640 0.034 0.000 0.197 123 D C 2.149 178.453 176.300 0.007 0.000 0.987 123 D CA 1.944 55.950 54.000 0.010 0.000 0.829 123 D CB -0.239 40.566 40.800 0.009 0.000 0.961 123 D HN 0.673 nan 8.370 nan 0.000 0.460 124 E N 0.512 120.716 120.200 0.006 0.000 2.077 124 E HA -0.128 4.242 4.350 0.034 0.000 0.193 124 E C 2.123 178.723 176.600 -0.000 0.000 0.989 124 E CA 0.910 57.312 56.400 0.003 0.000 0.800 124 E CB -0.293 29.409 29.700 0.002 0.000 0.746 124 E HN 0.204 nan 8.360 nan 0.000 0.452 125 M N -0.184 119.416 119.600 -0.001 0.000 2.082 125 M HA -0.191 4.310 4.480 0.034 0.000 0.258 125 M C 1.863 178.158 176.300 -0.008 0.000 1.069 125 M CA 1.238 56.533 55.300 -0.009 0.000 1.102 125 M CB -0.306 32.287 32.600 -0.011 0.000 1.336 125 M HN 0.230 nan 8.290 nan 0.000 0.404 126 I N -0.467 120.103 120.570 0.000 0.000 2.142 126 I HA -0.298 3.893 4.170 0.034 0.000 0.240 126 I C 2.439 178.564 176.117 0.013 0.000 1.078 126 I CA 1.524 62.831 61.300 0.012 0.000 1.343 126 I CB -1.417 36.594 38.000 0.019 0.000 1.046 126 I HN 0.396 nan 8.210 nan 0.000 0.405 127 R N 1.210 121.715 120.500 0.009 0.000 2.094 127 R HA -0.225 4.135 4.340 0.034 0.000 0.239 127 R C 2.155 178.458 176.300 0.004 0.000 1.137 127 R CA 2.019 58.124 56.100 0.008 0.000 0.943 127 R CB -0.171 30.132 30.300 0.005 0.000 0.850 127 R HN 0.441 nan 8.270 nan 0.000 0.433 128 E N -0.651 119.548 120.200 -0.002 0.000 2.171 128 E HA -0.198 4.173 4.350 0.034 0.000 0.197 128 E C 1.555 178.149 176.600 -0.011 0.000 0.997 128 E CA 1.300 57.694 56.400 -0.009 0.000 0.810 128 E CB -0.050 29.641 29.700 -0.015 0.000 0.738 128 E HN 0.468 nan 8.360 nan 0.000 0.467 129 A N 0.938 123.755 122.820 -0.005 0.000 2.267 129 A HA -0.029 4.312 4.320 0.034 0.000 0.213 129 A C 0.817 178.414 177.584 0.022 0.000 1.192 129 A CA 0.016 52.052 52.037 -0.001 0.000 0.851 129 A CB 0.355 19.357 19.000 0.004 0.000 0.881 129 A HN 0.013 nan 8.150 nan 0.000 0.494 130 D N 0.768 121.184 120.400 0.026 0.000 2.631 130 D HA 0.222 4.882 4.640 0.034 0.000 0.227 130 D C 0.944 177.264 176.300 0.032 0.000 1.146 130 D CA -0.436 53.589 54.000 0.042 0.000 1.009 130 D CB -0.224 40.599 40.800 0.039 0.000 1.057 130 D HN 0.089 nan 8.370 nan 0.000 0.509 131 I N 1.812 122.401 120.570 0.031 0.000 2.208 131 I HA -0.222 3.969 4.170 0.034 0.000 0.245 131 I C 1.741 177.873 176.117 0.025 0.000 1.097 131 I CA 1.213 62.525 61.300 0.021 0.000 1.363 131 I CB -1.067 36.942 38.000 0.015 0.000 1.051 131 I HN 0.423 nan 8.210 nan 0.000 0.413 132 D N -0.191 120.232 120.400 0.039 0.000 2.340 132 D HA 0.140 4.801 4.640 0.034 0.000 0.220 132 D C 1.640 177.959 176.300 0.032 0.000 1.039 132 D CA 0.745 54.769 54.000 0.039 0.000 0.866 132 D CB -0.361 40.472 40.800 0.054 0.000 0.913 132 D HN 0.373 nan 8.370 nan 0.000 0.523 133 G N 1.640 110.458 108.800 0.030 0.000 2.153 133 G HA2 -0.326 3.654 3.960 0.034 0.000 0.252 133 G HA3 -0.326 3.654 3.960 0.034 0.000 0.252 133 G C 0.589 175.498 174.900 0.015 0.000 0.994 133 G CA 0.589 45.700 45.100 0.020 0.000 0.698 133 G HN 0.576 nan 8.290 nan 0.000 0.521 134 D N -0.400 120.012 120.400 0.020 0.000 2.340 134 D HA 0.352 5.013 4.640 0.034 0.000 0.220 134 D C 1.800 178.091 176.300 -0.015 0.000 1.039 134 D CA 0.589 54.586 54.000 -0.005 0.000 0.866 134 D CB -0.587 40.203 40.800 -0.017 0.000 0.913 134 D HN 1.543 nan 8.370 nan 0.000 0.523 135 G N -0.109 108.695 108.800 0.008 0.000 2.179 135 G HA2 -0.269 3.711 3.960 0.034 0.000 0.260 135 G HA3 -0.269 3.711 3.960 0.034 0.000 0.260 135 G C 0.042 174.954 174.900 0.019 0.000 0.977 135 G CA 0.476 45.580 45.100 0.007 0.000 0.641 135 G HN 0.569 nan 8.290 nan 0.000 0.533 136 Q N -1.302 118.525 119.800 0.045 0.000 2.605 136 Q HA 0.733 5.093 4.340 0.034 0.000 0.296 136 Q C -1.102 174.998 176.000 0.168 0.000 1.056 136 Q CA -1.151 54.708 55.803 0.093 0.000 0.778 136 Q CB 2.512 31.310 28.738 0.100 0.000 1.497 136 Q HN 0.243 nan 8.270 nan 0.000 0.443 137 V N 2.681 122.717 119.914 0.204 0.000 2.357 137 V HA 0.231 4.371 4.120 0.034 0.000 0.284 137 V C -0.405 175.907 176.094 0.363 0.000 1.018 137 V CA -0.687 61.758 62.300 0.240 0.000 0.841 137 V CB 0.815 32.756 31.823 0.196 0.000 0.991 137 V HN 0.769 nan 8.190 nan 0.000 0.437 138 N N 3.739 122.635 118.700 0.327 0.000 2.405 138 N HA 0.108 4.869 4.740 0.034 0.000 0.269 138 N C 0.904 176.515 175.510 0.168 0.000 1.249 138 N CA -0.500 52.681 53.050 0.218 0.000 0.974 138 N CB 0.464 39.001 38.487 0.083 0.000 1.204 138 N HN 0.444 nan 8.380 nan 0.000 0.565 139 Y N 0.083 120.170 120.300 -0.356 0.000 2.128 139 Y HA -0.175 4.395 4.550 0.033 0.000 0.284 139 Y C 1.671 177.474 175.900 -0.161 0.000 1.154 139 Y CA 2.183 59.906 58.100 -0.630 0.000 1.149 139 Y CB -0.251 37.728 38.460 -0.803 0.000 0.976 139 Y HN 0.680 nan 8.280 nan 0.000 0.505 140 E N 0.377 120.484 120.200 -0.155 0.000 2.085 140 E HA -0.201 4.170 4.350 0.034 0.000 0.194 140 E C 2.019 178.552 176.600 -0.112 0.000 0.994 140 E CA 1.945 58.252 56.400 -0.155 0.000 0.801 140 E CB -0.247 29.431 29.700 -0.037 0.000 0.743 140 E HN 0.658 nan 8.360 nan 0.000 0.453 141 E N -0.543 119.647 120.200 -0.016 0.000 2.152 141 E HA -0.111 4.260 4.350 0.034 0.000 0.192 141 E C 1.726 178.345 176.600 0.033 0.000 0.983 141 E CA 0.522 56.934 56.400 0.020 0.000 0.818 141 E CB -0.171 29.575 29.700 0.078 0.000 0.758 141 E HN 0.231 nan 8.360 nan 0.000 0.467 142 F N 1.123 121.028 119.950 -0.074 0.000 2.084 142 F HA -0.227 4.320 4.527 0.033 0.000 0.296 142 F C 2.146 177.859 175.800 -0.144 0.000 1.111 142 F CA 1.012 58.989 58.000 -0.039 0.000 1.224 142 F CB -0.108 38.993 39.000 0.168 0.000 0.991 142 F HN -0.204 nan 8.300 nan 0.000 0.471 143 V N 0.550 120.348 119.914 -0.194 0.000 2.250 143 V HA -0.382 3.759 4.120 0.034 0.000 0.250 143 V C 2.461 178.425 176.094 -0.217 0.000 1.060 143 V CA 2.366 64.489 62.300 -0.295 0.000 1.030 143 V CB -0.880 30.674 31.823 -0.447 0.000 0.643 143 V HN 0.441 nan 8.190 nan 0.000 0.445 144 Q N -0.882 118.815 119.800 -0.170 0.000 2.124 144 Q HA -0.209 4.151 4.340 0.034 0.000 0.202 144 Q C 2.168 178.088 176.000 -0.133 0.000 0.977 144 Q CA 1.852 57.580 55.803 -0.124 0.000 0.850 144 Q CB -0.297 28.390 28.738 -0.085 0.000 0.901 144 Q HN 0.624 nan 8.270 nan 0.000 0.429 145 M N -0.678 118.822 119.600 -0.167 0.000 2.296 145 M HA -0.088 4.412 4.480 0.034 0.000 0.265 145 M C 0.805 176.975 176.300 -0.217 0.000 1.064 145 M CA 0.983 56.174 55.300 -0.181 0.000 1.109 145 M CB -0.090 32.386 32.600 -0.206 0.000 1.396 145 M HN 0.092 nan 8.290 nan 0.000 0.430 146 M N 0.803 120.238 119.600 -0.275 0.000 2.726 146 M HA 0.035 4.536 4.480 0.034 0.000 0.211 146 M C 0.674 176.889 176.300 -0.141 0.000 1.190 146 M CA 0.487 55.641 55.300 -0.243 0.000 1.000 146 M CB -1.346 31.078 32.600 -0.293 0.000 1.790 146 M HN 0.190 nan 8.290 nan 0.000 0.467 147 T N -0.812 113.673 114.554 -0.115 0.000 3.463 147 T HA 0.594 4.964 4.350 0.034 0.000 0.203 147 T C 0.364 175.027 174.700 -0.061 0.000 0.955 147 T CA 0.334 62.386 62.100 -0.081 0.000 1.230 147 T CB 0.566 69.387 68.868 -0.078 0.000 1.392 147 T HN 0.368 nan 8.240 nan 0.000 0.361 148 A N 0.000 122.787 122.820 -0.056 0.000 2.254 148 A HA 0.000 4.341 4.320 0.034 0.000 0.244 148 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 148 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 148 A HN 0.000 nan 8.150 nan 0.000 0.486