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 1i5n_1_A DATA FIRST_RESID 4 DATA SEQUENCE DISDFYQTFF DEADELLADX EQHLLDLVPE SPDAEQLNAI FRAAHSIKGG DATA SEQUENCE AGTFGFTILQ ETTHLXENLL DEARRGEXQL NTDIINLFLE TKDIXQEQLD DATA SEQUENCE AYKNSEEPDA ASFEYICNAL RQLALEAK 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.274 176.300 -0.044 0.000 2.045 4 D CA 0.000 53.964 54.000 -0.060 0.000 0.868 4 D CB 0.000 40.803 40.800 0.005 0.000 0.688 5 I N 1.688 122.281 120.570 0.037 0.000 2.530 5 I HA -0.130 4.060 4.170 0.033 0.000 0.257 5 I C 2.407 178.413 176.117 -0.184 0.000 1.179 5 I CA 2.598 64.003 61.300 0.175 0.000 1.440 5 I CB 0.100 38.189 38.000 0.149 0.000 1.087 5 I HN 0.422 nan 8.210 nan 0.000 0.440 6 S N -0.595 114.753 115.700 -0.587 0.000 2.555 6 S HA -0.118 4.372 4.470 0.033 0.000 0.230 6 S C 1.276 175.354 174.600 -0.871 0.000 0.978 6 S CA 0.862 58.218 58.200 -1.407 0.000 0.934 6 S CB -0.412 62.322 63.200 -0.777 0.000 0.766 6 S HN 0.452 nan 8.310 nan 0.000 0.533 7 D N 0.754 120.805 120.400 -0.582 0.000 2.371 7 D HA 0.119 4.779 4.640 0.033 0.000 0.221 7 D C 0.289 176.137 176.300 -0.753 0.000 0.986 7 D CA 0.555 54.178 54.000 -0.629 0.000 0.899 7 D CB -0.261 40.110 40.800 -0.715 0.000 0.902 7 D HN 0.604 nan 8.370 nan 0.000 0.530 8 F N -1.469 118.301 119.950 -0.299 0.000 2.661 8 F HA 0.230 4.777 4.527 0.032 0.000 0.306 8 F C 1.476 177.087 175.800 -0.316 0.000 1.094 8 F CA -0.451 57.452 58.000 -0.162 0.000 1.254 8 F CB -0.151 38.895 39.000 0.077 0.000 1.040 8 F HN 0.005 nan 8.300 nan 0.000 0.562 9 Y N 0.303 120.317 120.300 -0.477 0.000 2.153 9 Y HA -0.267 4.303 4.550 0.033 0.000 0.289 9 Y C 2.709 178.267 175.900 -0.570 0.000 1.127 9 Y CA 0.871 58.498 58.100 -0.789 0.000 1.131 9 Y CB -0.305 37.764 38.460 -0.651 0.000 0.995 9 Y HN 0.089 nan 8.280 nan 0.000 0.505 10 Q N 0.436 120.221 119.800 -0.025 0.000 2.096 10 Q HA -0.239 4.121 4.340 0.033 0.000 0.208 10 Q C 1.869 177.930 176.000 0.100 0.000 0.993 10 Q CA 2.734 58.611 55.803 0.123 0.000 0.862 10 Q CB -0.246 28.553 28.738 0.102 0.000 0.915 10 Q HN 0.352 nan 8.270 nan 0.000 0.416 11 T N 0.427 115.031 114.554 0.083 0.000 2.788 11 T HA -0.151 4.219 4.350 0.033 0.000 0.268 11 T C 1.243 176.029 174.700 0.143 0.000 1.044 11 T CA 1.319 63.490 62.100 0.118 0.000 1.139 11 T CB -0.433 68.525 68.868 0.150 0.000 0.867 11 T HN 0.436 nan 8.240 nan 0.000 0.454 12 F N 0.920 120.874 119.950 0.006 0.000 2.113 12 F HA -0.006 4.542 4.527 0.035 0.000 0.297 12 F C 1.826 177.685 175.800 0.097 0.000 1.103 12 F CA 1.188 59.215 58.000 0.044 0.000 1.248 12 F CB -0.457 38.561 39.000 0.029 0.000 0.999 12 F HN 0.133 nan 8.300 nan 0.000 0.475 13 F N 0.632 120.529 119.950 -0.088 0.000 2.120 13 F HA -0.285 4.261 4.527 0.031 0.000 0.300 13 F C 2.391 178.075 175.800 -0.193 0.000 1.095 13 F CA 1.161 59.043 58.000 -0.197 0.000 1.249 13 F CB -0.544 38.450 39.000 -0.011 0.000 0.995 13 F HN 0.111 nan 8.300 nan 0.000 0.480 14 D N 0.333 120.789 120.400 0.092 0.000 2.097 14 D HA -0.196 4.464 4.640 0.033 0.000 0.197 14 D C 2.052 178.339 176.300 -0.022 0.000 0.984 14 D CA 1.280 55.302 54.000 0.038 0.000 0.826 14 D CB -0.317 40.517 40.800 0.057 0.000 0.973 14 D HN 0.294 nan 8.370 nan 0.000 0.460 15 E N -0.169 120.007 120.200 -0.041 0.000 2.058 15 E HA -0.238 4.132 4.350 0.033 0.000 0.194 15 E C 1.975 178.511 176.600 -0.106 0.000 0.997 15 E CA 1.220 57.593 56.400 -0.044 0.000 0.801 15 E CB -0.197 29.504 29.700 0.002 0.000 0.746 15 E HN 0.289 nan 8.360 nan 0.000 0.450 16 A N 1.416 124.073 122.820 -0.271 0.000 1.883 16 A HA -0.231 4.109 4.320 0.033 0.000 0.217 16 A C 1.911 179.425 177.584 -0.118 0.000 1.186 16 A CA 1.936 53.811 52.037 -0.270 0.000 0.624 16 A CB -0.611 18.052 19.000 -0.561 0.000 0.822 16 A HN 0.294 nan 8.150 nan 0.000 0.444 17 D N -0.322 120.023 120.400 -0.092 0.000 2.104 17 D HA -0.136 4.524 4.640 0.033 0.000 0.194 17 D C 1.988 178.269 176.300 -0.033 0.000 0.994 17 D CA 1.318 55.289 54.000 -0.049 0.000 0.830 17 D CB -0.251 40.529 40.800 -0.035 0.000 0.959 17 D HN 0.461 nan 8.370 nan 0.000 0.452 18 E N 0.407 120.590 120.200 -0.028 0.000 2.051 18 E HA -0.104 4.266 4.350 0.033 0.000 0.192 18 E C 2.537 179.132 176.600 -0.009 0.000 0.991 18 E CA 0.342 56.734 56.400 -0.014 0.000 0.799 18 E CB -0.300 29.398 29.700 -0.004 0.000 0.748 18 E HN 0.360 nan 8.360 nan 0.000 0.449 19 L N 0.489 121.707 121.223 -0.008 0.000 2.141 19 L HA -0.133 4.227 4.340 0.033 0.000 0.209 19 L C 2.539 179.416 176.870 0.011 0.000 1.094 19 L CA 0.532 55.379 54.840 0.011 0.000 0.763 19 L CB -0.283 41.784 42.059 0.013 0.000 0.908 19 L HN 0.087 nan 8.230 nan 0.000 0.437 20 L N -0.730 120.491 121.223 -0.004 0.000 2.109 20 L HA -0.126 4.234 4.340 0.033 0.000 0.207 20 L C 2.833 179.701 176.870 -0.003 0.000 1.086 20 L CA 0.928 55.770 54.840 0.003 0.000 0.760 20 L CB -0.571 41.487 42.059 -0.002 0.000 0.910 20 L HN 0.219 nan 8.230 nan 0.000 0.437 21 A N -0.581 122.229 122.820 -0.016 0.000 1.898 21 A HA -0.119 4.221 4.320 0.033 0.000 0.216 21 A C 1.024 178.573 177.584 -0.059 0.000 1.181 21 A CA 0.977 52.996 52.037 -0.030 0.000 0.620 21 A CB -0.427 18.555 19.000 -0.031 0.000 0.819 21 A HN 0.278 nan 8.150 nan 0.000 0.442 25 Q N 0.626 120.384 119.800 -0.071 0.000 2.084 25 Q HA -0.124 4.236 4.340 0.033 0.000 0.202 25 Q C 1.780 177.746 176.000 -0.057 0.000 0.978 25 Q CA 2.324 58.066 55.803 -0.102 0.000 0.844 25 Q CB -0.292 28.326 28.738 -0.199 0.000 0.898 25 Q HN 0.452 nan 8.270 nan 0.000 0.426 26 H N -0.269 118.822 119.070 0.035 0.000 2.353 26 H HA -0.072 4.497 4.556 0.021 0.000 0.300 26 H C 2.082 177.442 175.328 0.053 0.000 1.090 26 H CA 1.483 57.556 56.048 0.040 0.000 1.327 26 H CB -0.293 29.492 29.762 0.038 0.000 1.383 26 H HN 0.262 nan 8.280 nan 0.000 0.508 27 L N 0.243 121.574 121.223 0.180 0.000 2.012 27 L HA -0.192 4.168 4.340 0.033 0.000 0.210 27 L C 2.597 179.537 176.870 0.117 0.000 1.073 27 L CA 0.922 55.855 54.840 0.154 0.000 0.748 27 L CB -0.473 41.678 42.059 0.152 0.000 0.891 27 L HN 0.174 nan 8.230 nan 0.000 0.431 28 L N -0.609 120.665 121.223 0.085 0.000 2.191 28 L HA -0.208 4.152 4.340 0.033 0.000 0.212 28 L C 1.675 178.582 176.870 0.061 0.000 1.103 28 L CA 0.871 55.748 54.840 0.061 0.000 0.769 28 L CB -0.439 41.643 42.059 0.038 0.000 0.908 28 L HN 0.304 nan 8.230 nan 0.000 0.438 29 D N -0.469 119.977 120.400 0.077 0.000 2.350 29 D HA 0.120 4.780 4.640 0.033 0.000 0.213 29 D C 0.911 177.257 176.300 0.077 0.000 1.031 29 D CA 0.194 54.238 54.000 0.074 0.000 0.861 29 D CB 0.316 41.170 40.800 0.089 0.000 0.926 29 D HN 0.185 nan 8.370 nan 0.000 0.520 30 L N 1.198 122.475 121.223 0.090 0.000 2.456 30 L HA 0.047 4.406 4.340 0.033 0.000 0.272 30 L C 0.104 177.010 176.870 0.061 0.000 1.189 30 L CA -0.019 54.869 54.840 0.081 0.000 0.846 30 L CB 1.182 43.303 42.059 0.102 0.000 1.111 30 L HN -0.258 nan 8.230 nan 0.000 0.475 31 V N 6.127 126.071 119.914 0.050 0.000 2.277 31 V HA 0.133 4.273 4.120 0.033 0.000 0.269 31 V C -1.159 174.957 176.094 0.036 0.000 1.036 31 V CA -1.173 61.149 62.300 0.037 0.000 0.821 31 V CB 0.958 32.799 31.823 0.029 0.000 1.052 31 V HN 0.694 nan 8.190 nan 0.000 0.462 32 P HA -0.281 nan 4.420 nan 0.000 0.219 32 P C 1.323 178.637 177.300 0.024 0.000 1.161 32 P CA 1.859 64.978 63.100 0.031 0.000 0.909 32 P CB 0.307 32.018 31.700 0.019 0.000 0.793 33 E N 0.624 120.834 120.200 0.017 0.000 2.274 33 E HA -0.071 4.299 4.350 0.033 0.000 0.194 33 E C 0.541 177.149 176.600 0.014 0.000 0.996 33 E CA 1.027 57.434 56.400 0.013 0.000 0.840 33 E CB -0.598 29.107 29.700 0.009 0.000 0.772 33 E HN 0.367 nan 8.360 nan 0.000 0.491 34 S N 1.264 116.974 115.700 0.017 0.000 2.407 34 S HA 0.301 4.790 4.470 0.033 0.000 0.166 34 S C -2.591 172.021 174.600 0.020 0.000 1.445 34 S CA -1.264 56.945 58.200 0.015 0.000 1.260 34 S CB 0.707 63.914 63.200 0.012 0.000 1.401 34 S HN -0.018 nan 8.310 nan 0.000 0.379 35 P HA 0.118 nan 4.420 nan 0.000 0.262 35 P C -0.393 176.918 177.300 0.019 0.000 1.199 35 P CA 0.313 63.432 63.100 0.031 0.000 0.763 35 P CB 0.423 32.150 31.700 0.044 0.000 0.790 36 D N 3.234 123.645 120.400 0.017 0.000 2.451 36 D HA 0.100 4.759 4.640 0.033 0.000 0.254 36 D C 1.492 177.787 176.300 -0.007 0.000 1.204 36 D CA 0.090 54.094 54.000 0.006 0.000 0.896 36 D CB 0.701 41.506 40.800 0.008 0.000 1.136 36 D HN 0.345 nan 8.370 nan 0.000 0.499 37 A N 4.229 127.041 122.820 -0.013 0.000 1.917 37 A HA -0.265 4.075 4.320 0.033 0.000 0.219 37 A C 1.983 179.545 177.584 -0.037 0.000 1.182 37 A CA 1.898 53.920 52.037 -0.025 0.000 0.633 37 A CB -0.659 18.325 19.000 -0.027 0.000 0.819 37 A HN 0.801 nan 8.150 nan 0.000 0.448 38 E N -0.812 119.366 120.200 -0.037 0.000 2.204 38 E HA -0.186 4.184 4.350 0.033 0.000 0.194 38 E C 2.179 178.721 176.600 -0.098 0.000 0.989 38 E CA 0.984 57.353 56.400 -0.051 0.000 0.824 38 E CB -0.071 29.608 29.700 -0.035 0.000 0.756 38 E HN 0.765 nan 8.360 nan 0.000 0.477 39 Q N -0.170 119.572 119.800 -0.097 0.000 2.096 39 Q HA -0.060 4.300 4.340 0.033 0.000 0.197 39 Q C 2.348 178.256 176.000 -0.153 0.000 0.964 39 Q CA 0.682 56.376 55.803 -0.181 0.000 0.838 39 Q CB 0.131 28.830 28.738 -0.065 0.000 0.906 39 Q HN 0.359 nan 8.270 nan 0.000 0.444 40 L N 0.994 122.185 121.223 -0.054 0.000 2.056 40 L HA -0.190 4.169 4.340 0.033 0.000 0.207 40 L C 2.005 178.878 176.870 0.005 0.000 1.078 40 L CA 0.748 55.584 54.840 -0.008 0.000 0.749 40 L CB -0.450 41.614 42.059 0.009 0.000 0.901 40 L HN 0.276 nan 8.230 nan 0.000 0.433 41 N N 0.265 118.951 118.700 -0.022 0.000 2.149 41 N HA -0.171 4.589 4.740 0.033 0.000 0.188 41 N C 1.809 177.354 175.510 0.058 0.000 1.019 41 N CA 1.547 54.608 53.050 0.017 0.000 0.857 41 N CB -0.128 38.345 38.487 -0.023 0.000 0.997 41 N HN 0.326 nan 8.380 nan 0.000 0.426 42 A N 1.073 123.857 122.820 -0.059 0.000 1.930 42 A HA -0.016 4.324 4.320 0.033 0.000 0.217 42 A C 2.315 179.902 177.584 0.005 0.000 1.175 42 A CA 0.681 52.669 52.037 -0.082 0.000 0.627 42 A CB -0.462 18.322 19.000 -0.360 0.000 0.815 42 A HN 0.190 nan 8.150 nan 0.000 0.443 43 I N -1.792 118.778 120.570 0.001 0.000 2.252 43 I HA -0.214 3.976 4.170 0.033 0.000 0.245 43 I C 2.368 178.507 176.117 0.036 0.000 1.102 43 I CA 1.595 62.924 61.300 0.047 0.000 1.385 43 I CB -0.398 37.616 38.000 0.023 0.000 1.064 43 I HN 0.457 nan 8.210 nan 0.000 0.414 44 F N 2.090 122.009 119.950 -0.052 0.000 2.102 44 F HA -0.210 4.334 4.527 0.028 0.000 0.298 44 F C 2.661 178.474 175.800 0.021 0.000 1.105 44 F CA 1.625 59.604 58.000 -0.036 0.000 1.239 44 F CB -0.232 38.739 39.000 -0.048 0.000 0.991 44 F HN -0.178 nan 8.300 nan 0.000 0.474 45 R N 0.161 120.716 120.500 0.091 0.000 2.092 45 R HA -0.088 4.271 4.340 0.033 0.000 0.231 45 R C 2.494 178.793 176.300 -0.002 0.000 1.119 45 R CA 1.125 57.249 56.100 0.041 0.000 0.970 45 R CB -0.760 29.616 30.300 0.126 0.000 0.864 45 R HN 0.416 nan 8.270 nan 0.000 0.440 46 A N 1.192 124.017 122.820 0.009 0.000 1.877 46 A HA -0.118 4.222 4.320 0.033 0.000 0.216 46 A C 2.369 179.939 177.584 -0.024 0.000 1.186 46 A CA 1.683 53.731 52.037 0.018 0.000 0.620 46 A CB -0.761 18.267 19.000 0.047 0.000 0.822 46 A HN 0.388 nan 8.150 nan 0.000 0.443 47 A N -0.982 121.786 122.820 -0.087 0.000 1.877 47 A HA -0.207 4.133 4.320 0.033 0.000 0.216 47 A C 2.044 179.547 177.584 -0.136 0.000 1.186 47 A CA 2.212 54.180 52.037 -0.114 0.000 0.620 47 A CB -0.951 17.943 19.000 -0.177 0.000 0.822 47 A HN 0.760 nan 8.150 nan 0.000 0.443 48 H N 0.095 118.944 119.070 -0.368 0.000 2.352 48 H HA -0.069 4.506 4.556 0.032 0.000 0.299 48 H C 2.306 177.563 175.328 -0.118 0.000 1.097 48 H CA 2.004 57.863 56.048 -0.315 0.000 1.311 48 H CB -0.105 29.387 29.762 -0.451 0.000 1.377 48 H HN 0.408 nan 8.280 nan 0.000 0.504 49 S N -0.297 115.370 115.700 -0.055 0.000 2.356 49 S HA -0.109 4.380 4.470 0.033 0.000 0.223 49 S C 2.309 176.932 174.600 0.039 0.000 1.032 49 S CA 1.338 59.527 58.200 -0.018 0.000 1.005 49 S CB -0.220 63.013 63.200 0.054 0.000 0.867 49 S HN 0.392 nan 8.310 nan 0.000 0.449 50 I N 1.438 122.054 120.570 0.077 0.000 2.226 50 I HA -0.208 3.982 4.170 0.033 0.000 0.245 50 I C 2.556 178.779 176.117 0.177 0.000 1.100 50 I CA 1.159 62.588 61.300 0.215 0.000 1.374 50 I CB -0.264 37.825 38.000 0.148 0.000 1.057 50 I HN 0.250 nan 8.210 nan 0.000 0.413 51 K N 1.127 121.535 120.400 0.013 0.000 2.026 51 K HA -0.171 4.169 4.320 0.033 0.000 0.208 51 K C 2.128 178.646 176.600 -0.137 0.000 1.048 51 K CA 1.707 57.968 56.287 -0.043 0.000 0.929 51 K CB -0.383 32.063 32.500 -0.090 0.000 0.713 51 K HN 0.386 nan 8.250 nan 0.000 0.439 52 G N -0.017 108.647 108.800 -0.227 0.000 2.418 52 G HA2 -0.205 3.775 3.960 0.033 0.000 0.217 52 G HA3 -0.205 3.775 3.960 0.033 0.000 0.217 52 G C 1.530 176.249 174.900 -0.301 0.000 1.158 52 G CA 0.914 45.850 45.100 -0.273 0.000 0.771 52 G HN 0.490 nan 8.290 nan 0.000 0.545 53 G N 1.067 109.737 108.800 -0.218 0.000 2.418 53 G HA2 0.057 4.037 3.960 0.033 0.000 0.217 53 G HA3 0.057 4.037 3.960 0.033 0.000 0.217 53 G C 2.050 176.485 174.900 -0.774 0.000 1.158 53 G CA 1.496 46.294 45.100 -0.503 0.000 0.771 53 G HN 0.628 nan 8.290 nan 0.000 0.545 54 A N 0.875 123.460 122.820 -0.392 0.000 1.902 54 A HA 0.150 4.489 4.320 0.033 0.000 0.217 54 A C 2.683 180.056 177.584 -0.352 0.000 1.181 54 A CA 2.128 54.018 52.037 -0.244 0.000 0.623 54 A CB -1.033 18.006 19.000 0.065 0.000 0.818 54 A HN 0.507 nan 8.150 nan 0.000 0.443 55 G N -1.016 107.595 108.800 -0.315 0.000 2.414 55 G HA2 -0.151 3.829 3.960 0.033 0.000 0.215 55 G HA3 -0.151 3.829 3.960 0.033 0.000 0.215 55 G C 1.582 176.224 174.900 -0.430 0.000 1.188 55 G CA 1.630 46.547 45.100 -0.305 0.000 0.783 55 G HN 0.415 nan 8.290 nan 0.000 0.537 56 T N 1.035 115.233 114.554 -0.593 0.000 2.699 56 T HA -0.144 4.225 4.350 0.033 0.000 0.268 56 T C 1.781 175.957 174.700 -0.873 0.000 1.036 56 T CA 1.261 62.885 62.100 -0.792 0.000 1.147 56 T CB -0.357 67.831 68.868 -1.133 0.000 0.862 56 T HN 0.330 nan 8.240 nan 0.000 0.446 57 F N 0.487 120.035 119.950 -0.669 0.000 2.693 57 F HA 0.393 4.939 4.527 0.032 0.000 0.303 57 F C 1.728 177.014 175.800 -0.857 0.000 1.097 57 F CA -0.294 57.207 58.000 -0.832 0.000 1.330 57 F CB 0.005 38.176 39.000 -1.382 0.000 1.067 57 F HN 0.259 nan 8.300 nan 0.000 0.565 58 G N 0.936 109.458 108.800 -0.464 0.000 2.221 58 G HA2 -0.332 3.648 3.960 0.033 0.000 0.265 58 G HA3 -0.332 3.648 3.960 0.033 0.000 0.265 58 G C 0.047 174.852 174.900 -0.159 0.000 1.041 58 G CA -0.423 44.524 45.100 -0.254 0.000 0.807 58 G HN 0.471 nan 8.290 nan 0.000 0.502 59 F N 1.697 121.490 119.950 -0.261 0.000 2.573 59 F HA 0.180 4.727 4.527 0.032 0.000 0.349 59 F C 2.154 177.879 175.800 -0.125 0.000 1.213 59 F CA -0.315 57.440 58.000 -0.407 0.000 1.300 59 F CB 0.161 38.672 39.000 -0.814 0.000 1.661 59 F HN 0.140 nan 8.300 nan 0.000 0.616 60 T N 0.991 115.614 114.554 0.114 0.000 2.565 60 T HA -0.309 4.060 4.350 0.033 0.000 0.265 60 T C 2.084 176.787 174.700 0.005 0.000 1.082 60 T CA 1.672 63.801 62.100 0.048 0.000 1.173 60 T CB -0.177 68.707 68.868 0.027 0.000 0.864 60 T HN 0.454 nan 8.240 nan 0.000 0.425 61 I N 0.430 120.941 120.570 -0.098 0.000 2.208 61 I HA -0.165 4.025 4.170 0.033 0.000 0.245 61 I C 2.368 178.449 176.117 -0.059 0.000 1.097 61 I CA 0.994 62.014 61.300 -0.467 0.000 1.363 61 I CB -0.345 37.287 38.000 -0.613 0.000 1.051 61 I HN 0.153 nan 8.210 nan 0.000 0.413 62 L N 0.261 121.596 121.223 0.187 0.000 2.056 62 L HA -0.210 4.150 4.340 0.033 0.000 0.207 62 L C 2.486 179.482 176.870 0.210 0.000 1.078 62 L CA 1.770 56.762 54.840 0.254 0.000 0.749 62 L CB -0.886 41.406 42.059 0.388 0.000 0.901 62 L HN 0.229 nan 8.230 nan 0.000 0.433 63 Q N -0.014 119.884 119.800 0.164 0.000 2.061 63 Q HA -0.293 4.067 4.340 0.033 0.000 0.204 63 Q C 2.178 178.282 176.000 0.173 0.000 0.984 63 Q CA 2.300 58.172 55.803 0.115 0.000 0.846 63 Q CB -0.136 28.622 28.738 0.033 0.000 0.902 63 Q HN 0.664 nan 8.270 nan 0.000 0.421 64 E N -0.465 119.871 120.200 0.225 0.000 2.072 64 E HA -0.092 4.277 4.350 0.033 0.000 0.191 64 E C 1.877 178.684 176.600 0.344 0.000 0.985 64 E CA 1.982 58.584 56.400 0.336 0.000 0.801 64 E CB -0.351 29.613 29.700 0.440 0.000 0.750 64 E HN 0.352 nan 8.360 nan 0.000 0.452 65 T N -0.349 114.429 114.554 0.373 0.000 2.708 65 T HA -0.135 4.235 4.350 0.033 0.000 0.266 65 T C 1.809 176.613 174.700 0.174 0.000 1.037 65 T CA 1.983 64.252 62.100 0.281 0.000 1.146 65 T CB -0.689 68.360 68.868 0.302 0.000 0.865 65 T HN 0.250 nan 8.240 nan 0.000 0.435 66 T N 0.919 115.576 114.554 0.171 0.000 2.867 66 T HA -0.120 4.249 4.350 0.033 0.000 0.268 66 T C 1.708 176.478 174.700 0.116 0.000 1.057 66 T CA 1.131 63.299 62.100 0.114 0.000 1.136 66 T CB -0.435 68.496 68.868 0.105 0.000 0.874 66 T HN 0.614 nan 8.240 nan 0.000 0.466 67 H N 0.899 120.002 119.070 0.055 0.000 2.290 67 H HA 0.003 4.579 4.556 0.033 0.000 0.298 67 H C 0.944 176.304 175.328 0.053 0.000 1.087 67 H CA 0.684 56.760 56.048 0.045 0.000 1.291 67 H CB -0.348 29.449 29.762 0.057 0.000 1.369 67 H HN 0.236 nan 8.280 nan 0.000 0.492 71 N N 1.206 119.952 118.700 0.077 0.000 2.166 71 N HA -0.082 4.678 4.740 0.033 0.000 0.186 71 N C 1.934 177.503 175.510 0.099 0.000 1.019 71 N CA 1.294 54.398 53.050 0.090 0.000 0.856 71 N CB 0.115 38.592 38.487 -0.017 0.000 0.993 71 N HN 0.146 nan 8.380 nan 0.000 0.426 72 L N 0.712 121.989 121.223 0.090 0.000 2.056 72 L HA -0.107 4.253 4.340 0.033 0.000 0.207 72 L C 2.054 179.023 176.870 0.165 0.000 1.078 72 L CA 0.807 55.739 54.840 0.153 0.000 0.749 72 L CB -0.227 41.990 42.059 0.264 0.000 0.901 72 L HN 0.195 nan 8.230 nan 0.000 0.433 73 L N -0.662 120.615 121.223 0.090 0.000 2.201 73 L HA -0.208 4.151 4.340 0.033 0.000 0.212 73 L C 2.075 179.041 176.870 0.161 0.000 1.105 73 L CA 0.849 55.744 54.840 0.091 0.000 0.775 73 L CB -0.429 41.664 42.059 0.057 0.000 0.913 73 L HN 0.251 nan 8.230 nan 0.000 0.440 74 D N 0.078 120.600 120.400 0.203 0.000 2.117 74 D HA -0.172 4.487 4.640 0.033 0.000 0.198 74 D C 2.102 178.378 176.300 -0.041 0.000 0.982 74 D CA 1.071 55.055 54.000 -0.026 0.000 0.828 74 D CB 0.202 41.057 40.800 0.092 0.000 0.967 74 D HN 0.270 nan 8.370 nan 0.000 0.464 75 E N -0.085 120.135 120.200 0.034 0.000 2.051 75 E HA -0.162 4.207 4.350 0.033 0.000 0.192 75 E C 2.083 178.698 176.600 0.024 0.000 0.991 75 E CA 1.021 57.436 56.400 0.026 0.000 0.799 75 E CB -0.140 29.591 29.700 0.052 0.000 0.748 75 E HN 0.287 nan 8.360 nan 0.000 0.449 76 A N 1.984 124.842 122.820 0.064 0.000 1.933 76 A HA -0.216 4.124 4.320 0.033 0.000 0.218 76 A C 2.127 179.723 177.584 0.020 0.000 1.175 76 A CA 1.719 53.798 52.037 0.069 0.000 0.628 76 A CB -0.538 18.552 19.000 0.151 0.000 0.814 76 A HN 0.251 nan 8.150 nan 0.000 0.444 77 R N -1.589 118.897 120.500 -0.024 0.000 2.119 77 R HA 0.045 4.404 4.340 0.033 0.000 0.222 77 R C 1.518 177.763 176.300 -0.091 0.000 1.088 77 R CA 0.826 56.882 56.100 -0.074 0.000 0.984 77 R CB -0.251 29.955 30.300 -0.156 0.000 0.884 77 R HN 0.173 nan 8.270 nan 0.000 0.447 78 R N 0.531 120.974 120.500 -0.096 0.000 2.307 78 R HA 0.075 4.434 4.340 0.033 0.000 0.199 78 R C 1.027 177.299 176.300 -0.046 0.000 1.000 78 R CA 0.869 56.919 56.100 -0.083 0.000 1.023 78 R CB -0.146 30.105 30.300 -0.082 0.000 0.908 78 R HN 0.678 nan 8.270 nan 0.000 0.473 79 G N 1.310 110.093 108.800 -0.029 0.000 2.159 79 G HA2 -0.303 3.676 3.960 0.033 0.000 0.256 79 G HA3 -0.303 3.676 3.960 0.033 0.000 0.256 79 G C 0.001 174.897 174.900 -0.007 0.000 0.977 79 G CA 0.447 45.539 45.100 -0.013 0.000 0.652 79 G HN 0.426 nan 8.290 nan 0.000 0.531 83 L N 2.436 123.667 121.223 0.014 0.000 2.365 83 L HA 0.719 5.079 4.340 0.033 0.000 0.267 83 L C -0.194 176.668 176.870 -0.014 0.000 1.033 83 L CA -0.762 54.080 54.840 0.003 0.000 0.802 83 L CB 1.480 43.565 42.059 0.044 0.000 1.267 83 L HN 0.937 nan 8.230 nan 0.000 0.457 84 N N -3.252 115.427 118.700 -0.035 0.000 3.308 84 N HA 0.122 4.882 4.740 0.033 0.000 0.276 84 N C 0.090 175.576 175.510 -0.040 0.000 1.533 84 N CA -0.154 52.878 53.050 -0.030 0.000 0.878 84 N CB 0.425 38.891 38.487 -0.034 0.000 1.566 84 N HN 0.503 nan 8.380 nan 0.000 0.546 85 T N -3.945 110.593 114.554 -0.028 0.000 2.867 85 T HA -0.088 4.282 4.350 0.033 0.000 0.268 85 T C 0.669 175.341 174.700 -0.046 0.000 1.057 85 T CA 1.541 63.626 62.100 -0.025 0.000 1.136 85 T CB -0.525 68.336 68.868 -0.011 0.000 0.874 85 T HN 0.427 nan 8.240 nan 0.000 0.466 86 D N 1.402 121.766 120.400 -0.059 0.000 2.097 86 D HA 0.025 4.685 4.640 0.033 0.000 0.195 86 D C 2.135 178.351 176.300 -0.140 0.000 0.989 86 D CA 0.955 54.910 54.000 -0.074 0.000 0.827 86 D CB -0.270 40.492 40.800 -0.064 0.000 0.966 86 D HN 0.435 nan 8.370 nan 0.000 0.456 87 I N 0.865 121.314 120.570 -0.203 0.000 2.179 87 I HA -0.224 3.965 4.170 0.033 0.000 0.242 87 I C 2.459 178.246 176.117 -0.550 0.000 1.088 87 I CA 0.734 61.782 61.300 -0.420 0.000 1.357 87 I CB -0.126 37.633 38.000 -0.402 0.000 1.051 87 I HN -0.048 nan 8.210 nan 0.000 0.409 88 I N 0.847 121.264 120.570 -0.255 0.000 2.286 88 I HA -0.299 3.891 4.170 0.033 0.000 0.248 88 I C 2.109 178.220 176.117 -0.009 0.000 1.115 88 I CA 1.213 62.474 61.300 -0.063 0.000 1.392 88 I CB -0.531 37.491 38.000 0.036 0.000 1.065 88 I HN 0.328 nan 8.210 nan 0.000 0.418 89 N N 0.722 119.397 118.700 -0.041 0.000 2.244 89 N HA -0.155 4.605 4.740 0.033 0.000 0.183 89 N C 1.783 177.301 175.510 0.014 0.000 1.016 89 N CA 1.039 54.091 53.050 0.004 0.000 0.866 89 N CB -0.344 38.141 38.487 -0.003 0.000 0.980 89 N HN 0.225 nan 8.380 nan 0.000 0.430 90 L N 0.214 121.396 121.223 -0.068 0.000 2.093 90 L HA 0.062 4.421 4.340 0.033 0.000 0.208 90 L C 1.846 178.779 176.870 0.105 0.000 1.085 90 L CA 1.300 56.117 54.840 -0.037 0.000 0.755 90 L CB -0.760 41.205 42.059 -0.157 0.000 0.904 90 L HN 0.082 nan 8.230 nan 0.000 0.435 91 F N -1.183 118.785 119.950 0.030 0.000 2.146 91 F HA -0.236 4.305 4.527 0.023 0.000 0.298 91 F C 2.264 178.090 175.800 0.043 0.000 1.096 91 F CA 0.606 58.628 58.000 0.036 0.000 1.275 91 F CB -0.177 38.849 39.000 0.043 0.000 1.008 91 F HN 0.062 nan 8.300 nan 0.000 0.480 92 L N -0.020 121.343 121.223 0.233 0.000 2.046 92 L HA -0.225 4.134 4.340 0.033 0.000 0.208 92 L C 2.404 179.348 176.870 0.124 0.000 1.077 92 L CA 1.278 56.205 54.840 0.146 0.000 0.747 92 L CB -0.476 41.646 42.059 0.105 0.000 0.896 92 L HN 0.074 nan 8.230 nan 0.000 0.432 93 E N -0.158 120.119 120.200 0.128 0.000 2.110 93 E HA -0.174 4.196 4.350 0.033 0.000 0.193 93 E C 1.991 178.674 176.600 0.140 0.000 0.988 93 E CA 1.782 58.263 56.400 0.134 0.000 0.804 93 E CB -0.102 29.696 29.700 0.162 0.000 0.745 93 E HN 0.279 nan 8.360 nan 0.000 0.458 94 T N 0.861 115.502 114.554 0.146 0.000 2.821 94 T HA -0.125 4.244 4.350 0.033 0.000 0.267 94 T C 1.656 176.422 174.700 0.110 0.000 1.046 94 T CA 1.336 63.514 62.100 0.130 0.000 1.139 94 T CB -0.193 68.770 68.868 0.158 0.000 0.871 94 T HN 0.070 nan 8.240 nan 0.000 0.454 95 K N 1.342 121.806 120.400 0.105 0.000 2.057 95 K HA -0.155 4.185 4.320 0.033 0.000 0.207 95 K C 1.638 178.279 176.600 0.067 0.000 1.049 95 K CA 1.552 57.885 56.287 0.076 0.000 0.931 95 K CB -0.485 32.058 32.500 0.071 0.000 0.714 95 K HN 0.228 nan 8.250 nan 0.000 0.440 96 D N 1.244 121.688 120.400 0.073 0.000 2.104 96 D HA -0.111 4.549 4.640 0.033 0.000 0.194 96 D C 1.430 177.766 176.300 0.060 0.000 0.994 96 D CA 0.805 54.840 54.000 0.059 0.000 0.830 96 D CB -0.164 40.674 40.800 0.064 0.000 0.959 96 D HN 0.258 nan 8.370 nan 0.000 0.452 100 E N 0.721 120.906 120.200 -0.026 0.000 2.110 100 E HA -0.180 4.189 4.350 0.033 0.000 0.193 100 E C 1.633 178.163 176.600 -0.118 0.000 0.988 100 E CA 1.526 57.889 56.400 -0.061 0.000 0.804 100 E CB 0.075 29.756 29.700 -0.031 0.000 0.745 100 E HN 0.445 nan 8.360 nan 0.000 0.458 101 Q N 0.385 120.131 119.800 -0.091 0.000 2.050 101 Q HA -0.165 4.195 4.340 0.033 0.000 0.202 101 Q C 2.336 178.188 176.000 -0.247 0.000 0.980 101 Q CA 0.962 56.648 55.803 -0.195 0.000 0.840 101 Q CB -0.166 28.550 28.738 -0.036 0.000 0.898 101 Q HN 0.186 nan 8.270 nan 0.000 0.424 102 L N 1.409 122.614 121.223 -0.029 0.000 2.012 102 L HA -0.220 4.140 4.340 0.033 0.000 0.210 102 L C 1.481 178.218 176.870 -0.222 0.000 1.073 102 L CA 1.886 56.736 54.840 0.017 0.000 0.748 102 L CB -0.359 41.713 42.059 0.022 0.000 0.891 102 L HN 0.128 nan 8.230 nan 0.000 0.431 103 D N -0.410 119.860 120.400 -0.217 0.000 2.221 103 D HA -0.156 4.504 4.640 0.033 0.000 0.204 103 D C 2.142 178.266 176.300 -0.293 0.000 0.982 103 D CA 1.295 55.143 54.000 -0.253 0.000 0.857 103 D CB -0.127 40.573 40.800 -0.168 0.000 0.934 103 D HN 0.530 nan 8.370 nan 0.000 0.475 104 A N -0.051 122.568 122.820 -0.335 0.000 1.872 104 A HA -0.151 4.189 4.320 0.033 0.000 0.214 104 A C 2.029 179.385 177.584 -0.381 0.000 1.187 104 A CA 0.864 52.684 52.037 -0.362 0.000 0.614 104 A CB -1.076 17.652 19.000 -0.453 0.000 0.826 104 A HN 0.271 nan 8.150 nan 0.000 0.442 105 Y N 0.437 120.517 120.300 -0.368 0.000 2.207 105 Y HA -0.241 4.328 4.550 0.032 0.000 0.287 105 Y C 2.424 178.036 175.900 -0.479 0.000 1.156 105 Y CA 1.636 59.469 58.100 -0.445 0.000 1.182 105 Y CB -0.205 37.811 38.460 -0.741 0.000 0.979 105 Y HN 0.234 nan 8.280 nan 0.000 0.521 106 K N -0.061 119.906 120.400 -0.722 0.000 2.152 106 K HA -0.173 4.167 4.320 0.033 0.000 0.206 106 K C 0.868 177.310 176.600 -0.264 0.000 1.048 106 K CA 1.477 57.260 56.287 -0.839 0.000 0.933 106 K CB -0.179 31.879 32.500 -0.737 0.000 0.721 106 K HN 0.277 nan 8.250 nan 0.000 0.447 107 N N 0.088 118.670 118.700 -0.197 0.000 2.268 107 N HA 0.047 4.806 4.740 0.033 0.000 0.204 107 N C -0.622 174.871 175.510 -0.029 0.000 1.124 107 N CA 0.171 53.166 53.050 -0.092 0.000 0.838 107 N CB 0.899 39.322 38.487 -0.107 0.000 0.994 107 N HN -0.106 nan 8.380 nan 0.000 0.489 108 S N -0.002 115.708 115.700 0.016 0.000 3.641 108 S HA -0.160 4.330 4.470 0.033 0.000 0.346 108 S C 0.063 174.680 174.600 0.029 0.000 1.074 108 S CA 0.804 59.054 58.200 0.084 0.000 1.026 108 S CB -0.965 62.300 63.200 0.108 0.000 0.908 108 S HN 0.398 nan 8.310 nan 0.000 0.479 109 E N 0.582 120.754 120.200 -0.046 0.000 2.264 109 E HA 0.402 4.772 4.350 0.033 0.000 0.260 109 E C -0.017 176.492 176.600 -0.152 0.000 0.961 109 E CA -0.798 55.552 56.400 -0.084 0.000 0.834 109 E CB 0.797 30.427 29.700 -0.117 0.000 1.230 109 E HN 0.150 nan 8.360 nan 0.000 0.412 110 E N 1.544 121.661 120.200 -0.139 0.000 2.249 110 E HA 0.343 4.713 4.350 0.033 0.000 0.280 110 E C -2.116 174.324 176.600 -0.265 0.000 1.016 110 E CA -1.919 54.371 56.400 -0.182 0.000 0.830 110 E CB 0.706 30.357 29.700 -0.082 0.000 1.081 110 E HN 0.179 nan 8.360 nan 0.000 0.395 111 P HA -0.020 nan 4.420 nan 0.000 0.271 111 P C -0.262 176.944 177.300 -0.156 0.000 1.244 111 P CA -0.235 62.668 63.100 -0.329 0.000 0.793 111 P CB 0.491 31.953 31.700 -0.397 0.000 0.984 112 D N 0.161 120.509 120.400 -0.087 0.000 2.358 112 D HA 0.090 4.749 4.640 0.033 0.000 0.258 112 D C 0.941 177.279 176.300 0.063 0.000 1.223 112 D CA 0.080 54.074 54.000 -0.010 0.000 0.886 112 D CB 1.016 41.822 40.800 0.010 0.000 1.120 112 D HN 0.280 nan 8.370 nan 0.000 0.482 113 A N 4.320 127.184 122.820 0.074 0.000 1.898 113 A HA -0.050 4.290 4.320 0.033 0.000 0.216 113 A C 2.092 179.798 177.584 0.204 0.000 1.181 113 A CA 1.706 53.839 52.037 0.160 0.000 0.620 113 A CB -0.440 18.630 19.000 0.116 0.000 0.819 113 A HN 0.655 nan 8.150 nan 0.000 0.442 114 A N -0.544 122.354 122.820 0.130 0.000 1.898 114 A HA -0.043 4.297 4.320 0.033 0.000 0.216 114 A C 2.425 180.107 177.584 0.162 0.000 1.181 114 A CA 1.984 54.092 52.037 0.117 0.000 0.620 114 A CB -0.818 18.222 19.000 0.067 0.000 0.819 114 A HN 0.442 nan 8.150 nan 0.000 0.442 115 S N -0.949 114.853 115.700 0.170 0.000 2.382 115 S HA -0.110 4.380 4.470 0.033 0.000 0.228 115 S C 1.636 176.404 174.600 0.281 0.000 1.027 115 S CA 1.338 59.677 58.200 0.232 0.000 0.991 115 S CB -0.488 62.813 63.200 0.169 0.000 0.823 115 S HN 0.629 nan 8.310 nan 0.000 0.469 116 F N 2.834 122.837 119.950 0.089 0.000 2.102 116 F HA -0.108 4.438 4.527 0.031 0.000 0.298 116 F C 2.171 178.006 175.800 0.058 0.000 1.105 116 F CA 1.501 59.540 58.000 0.066 0.000 1.239 116 F CB -0.570 38.462 39.000 0.053 0.000 0.991 116 F HN 0.173 nan 8.300 nan 0.000 0.474 117 E N -0.915 119.228 120.200 -0.095 0.000 2.077 117 E HA -0.282 4.087 4.350 0.033 0.000 0.193 117 E C 2.151 178.682 176.600 -0.116 0.000 0.989 117 E CA 1.675 57.949 56.400 -0.209 0.000 0.800 117 E CB -0.884 28.794 29.700 -0.037 0.000 0.746 117 E HN 0.695 nan 8.360 nan 0.000 0.452 118 Y N 1.340 121.598 120.300 -0.070 0.000 2.145 118 Y HA -0.224 4.344 4.550 0.031 0.000 0.286 118 Y C 2.292 178.164 175.900 -0.048 0.000 1.145 118 Y CA 1.219 59.292 58.100 -0.045 0.000 1.148 118 Y CB -0.228 38.226 38.460 -0.011 0.000 0.981 118 Y HN -0.056 nan 8.280 nan 0.000 0.507 119 I N 0.262 120.494 120.570 -0.563 0.000 2.252 119 I HA -0.266 3.923 4.170 0.033 0.000 0.245 119 I C 2.277 178.170 176.117 -0.372 0.000 1.102 119 I CA 1.212 62.148 61.300 -0.606 0.000 1.385 119 I CB -0.884 37.007 38.000 -0.182 0.000 1.064 119 I HN 0.522 nan 8.210 nan 0.000 0.414 120 C N 0.434 119.543 119.300 -0.318 0.000 2.429 120 C HA -0.143 4.337 4.460 0.033 0.000 0.277 120 C C 2.703 177.556 174.990 -0.227 0.000 1.262 120 C CA 1.289 60.142 59.018 -0.275 0.000 1.733 120 C CB -1.602 25.876 27.740 -0.437 0.000 2.010 120 C HN 0.620 nan 8.230 nan 0.000 0.483 121 N N 1.119 119.676 118.700 -0.239 0.000 2.120 121 N HA -0.147 4.613 4.740 0.033 0.000 0.188 121 N C 1.825 177.241 175.510 -0.155 0.000 1.024 121 N CA 1.707 54.660 53.050 -0.161 0.000 0.852 121 N CB -0.142 38.278 38.487 -0.111 0.000 1.003 121 N HN 0.484 nan 8.380 nan 0.000 0.424 122 A N 1.443 124.117 122.820 -0.244 0.000 1.930 122 A HA -0.029 4.311 4.320 0.033 0.000 0.217 122 A C 2.378 179.880 177.584 -0.137 0.000 1.175 122 A CA 0.710 52.626 52.037 -0.202 0.000 0.627 122 A CB -0.593 18.207 19.000 -0.333 0.000 0.815 122 A HN 0.319 nan 8.150 nan 0.000 0.443 123 L N -1.154 119.987 121.223 -0.137 0.000 2.093 123 L HA -0.130 4.230 4.340 0.033 0.000 0.208 123 L C 2.785 179.625 176.870 -0.050 0.000 1.085 123 L CA 1.091 55.895 54.840 -0.060 0.000 0.755 123 L CB -0.394 41.642 42.059 -0.038 0.000 0.904 123 L HN 0.340 nan 8.230 nan 0.000 0.435 124 R N -0.754 119.703 120.500 -0.073 0.000 2.153 124 R HA -0.078 4.282 4.340 0.033 0.000 0.218 124 R C 2.245 178.519 176.300 -0.043 0.000 1.072 124 R CA 0.498 56.565 56.100 -0.055 0.000 0.990 124 R CB -0.037 30.226 30.300 -0.061 0.000 0.889 124 R HN 0.387 nan 8.270 nan 0.000 0.452 125 Q N 0.715 120.485 119.800 -0.051 0.000 2.079 125 Q HA -0.116 4.244 4.340 0.033 0.000 0.200 125 Q C 2.149 178.129 176.000 -0.033 0.000 0.974 125 Q CA 1.015 56.795 55.803 -0.039 0.000 0.840 125 Q CB -0.260 28.453 28.738 -0.040 0.000 0.898 125 Q HN 0.193 nan 8.270 nan 0.000 0.430 126 L N 0.777 121.976 121.223 -0.039 0.000 2.046 126 L HA -0.095 4.265 4.340 0.033 0.000 0.208 126 L C 2.098 178.958 176.870 -0.017 0.000 1.077 126 L CA 2.260 57.078 54.840 -0.036 0.000 0.747 126 L CB -0.962 41.067 42.059 -0.051 0.000 0.896 126 L HN 0.113 nan 8.230 nan 0.000 0.432 127 A N -0.746 122.069 122.820 -0.008 0.000 1.902 127 A HA -0.194 4.146 4.320 0.033 0.000 0.217 127 A C 2.247 179.829 177.584 -0.004 0.000 1.181 127 A CA 1.934 53.972 52.037 0.002 0.000 0.623 127 A CB -0.958 18.040 19.000 -0.002 0.000 0.818 127 A HN 0.462 nan 8.150 nan 0.000 0.443 128 L N 0.149 121.366 121.223 -0.011 0.000 2.017 128 L HA -0.178 4.182 4.340 0.033 0.000 0.208 128 L C 2.384 179.249 176.870 -0.008 0.000 1.073 128 L CA 2.341 57.175 54.840 -0.009 0.000 0.745 128 L CB -0.618 41.433 42.059 -0.013 0.000 0.894 128 L HN 0.525 nan 8.230 nan 0.000 0.432 129 E N -0.963 119.230 120.200 -0.012 0.000 2.153 129 E HA -0.207 4.163 4.350 0.033 0.000 0.194 129 E C 2.095 178.689 176.600 -0.010 0.000 0.988 129 E CA 0.959 57.351 56.400 -0.013 0.000 0.811 129 E CB -0.281 29.407 29.700 -0.019 0.000 0.746 129 E HN 0.590 nan 8.360 nan 0.000 0.466 130 A N 1.411 124.227 122.820 -0.007 0.000 2.015 130 A HA -0.046 4.294 4.320 0.033 0.000 0.219 130 A C 1.649 179.234 177.584 0.001 0.000 1.163 130 A CA 1.442 53.478 52.037 -0.001 0.000 0.646 130 A CB -0.519 18.486 19.000 0.008 0.000 0.806 130 A HN 0.209 nan 8.150 nan 0.000 0.448 131 K N 0.000 120.400 120.400 0.000 0.000 2.780 131 K HA 0.000 4.340 4.320 0.033 0.000 0.191 131 K CA 0.000 56.288 56.287 0.001 0.000 0.838 131 K CB 0.000 32.501 32.500 0.002 0.000 1.064 131 K HN 0.000 nan 8.250 nan 0.000 0.543