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 3hkd_1_E DATA FIRST_RESID 4 DATA SEQUENCE ADMEVIELNK CTSGQSFEVI LKPPSFDXXX XXXXXXXXXX XPSLEEIQKK DATA SEQUENCE LEAAEERRKY QEAELLKHLA EKREHEREVI QKAIEENNNF IKMAKEKLAQ DATA SEQUENCE KMESNKENRE AHLAAMLERL QEKDKHAEEV RKNKELK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.588 177.584 0.007 0.000 1.274 4 A CA 0.000 52.043 52.037 0.010 0.000 0.836 4 A CB 0.000 19.006 19.000 0.009 0.000 0.831 5 D N 0.074 120.479 120.400 0.008 0.000 4.303 5 D HA -0.130 4.510 4.640 -0.000 0.000 0.230 5 D C 0.223 176.524 176.300 0.002 0.000 1.172 5 D CA 1.075 55.077 54.000 0.003 0.000 1.001 5 D CB -1.213 39.587 40.800 0.000 0.000 0.641 5 D HN 0.972 nan 8.370 nan 0.000 0.296 6 M N 0.533 120.134 119.600 0.002 0.000 2.060 6 M HA 0.327 4.807 4.480 -0.000 0.000 0.273 6 M C 0.261 176.563 176.300 0.003 0.000 1.139 6 M CA 0.817 56.120 55.300 0.007 0.000 1.091 6 M CB -0.234 32.377 32.600 0.018 0.000 1.860 6 M HN 0.410 nan 8.290 nan 0.000 0.638 7 E N 1.167 121.362 120.200 -0.008 0.000 7.594 7 E HA -0.030 4.320 4.350 -0.000 0.000 0.456 7 E C -1.179 175.417 176.600 -0.006 0.000 0.371 7 E CA 0.618 57.008 56.400 -0.017 0.000 0.673 7 E CB -0.150 29.543 29.700 -0.012 0.000 0.967 7 E HN 0.594 nan 8.360 nan 0.000 0.264 8 V N 1.869 121.764 119.914 -0.033 0.000 2.630 8 V HA 0.862 4.982 4.120 -0.000 0.000 0.305 8 V C 0.523 176.622 176.094 0.009 0.000 1.046 8 V CA 0.122 62.418 62.300 -0.006 0.000 0.934 8 V CB 1.708 33.444 31.823 -0.146 0.000 1.003 8 V HN 0.798 nan 8.190 nan 0.000 0.451 9 I N 2.324 122.935 120.570 0.069 0.000 2.328 9 I HA 0.742 4.912 4.170 -0.000 0.000 0.287 9 I C 0.022 176.200 176.117 0.102 0.000 1.012 9 I CA -0.958 60.378 61.300 0.061 0.000 1.195 9 I CB 0.583 38.618 38.000 0.057 0.000 1.350 9 I HN 0.877 nan 8.210 nan 0.000 0.464 10 E N 4.656 124.897 120.200 0.067 0.000 2.159 10 E HA 0.411 4.761 4.350 -0.000 0.000 0.272 10 E C -0.418 176.236 176.600 0.090 0.000 1.138 10 E CA 0.300 56.758 56.400 0.097 0.000 0.915 10 E CB 0.522 30.245 29.700 0.040 0.000 1.028 10 E HN 0.726 nan 8.360 nan 0.000 0.423 11 L N 6.166 127.458 121.223 0.115 0.000 2.701 11 L HA 0.363 4.703 4.340 -0.000 0.000 0.237 11 L C -0.410 176.493 176.870 0.055 0.000 1.204 11 L CA -0.160 54.721 54.840 0.068 0.000 1.109 11 L CB -0.532 41.558 42.059 0.053 0.000 1.409 11 L HN 0.781 nan 8.230 nan 0.000 0.428 12 N N 2.005 120.736 118.700 0.051 0.000 4.531 12 N HA -0.118 4.622 4.740 -0.000 0.000 0.353 12 N C -1.452 174.086 175.510 0.047 0.000 2.091 12 N CA -0.159 52.914 53.050 0.039 0.000 2.779 12 N CB 0.241 38.743 38.487 0.025 0.000 0.397 12 N HN 0.334 nan 8.380 nan 0.000 0.649 13 K N 1.740 122.160 120.400 0.034 0.000 2.581 13 K HA 0.552 4.872 4.320 -0.000 0.000 0.249 13 K C -0.464 176.149 176.600 0.022 0.000 0.966 13 K CA -0.689 55.618 56.287 0.033 0.000 0.811 13 K CB 1.492 34.012 32.500 0.033 0.000 1.223 13 K HN 0.664 nan 8.250 nan 0.000 0.438 14 C N -0.974 118.337 119.300 0.019 0.000 3.277 14 C HA 0.485 4.945 4.460 -0.000 0.000 0.367 14 C C 2.261 177.259 174.990 0.013 0.000 1.949 14 C CA -0.059 58.967 59.018 0.014 0.000 1.428 14 C CB 0.938 28.684 27.740 0.010 0.000 2.409 14 C HN 0.953 nan 8.230 nan 0.000 0.460 15 T N 0.488 115.047 114.554 0.009 0.000 2.597 15 T HA -0.198 4.152 4.350 -0.000 0.000 0.267 15 T C 1.191 175.896 174.700 0.009 0.000 1.053 15 T CA 3.120 65.225 62.100 0.008 0.000 1.165 15 T CB -0.778 68.093 68.868 0.006 0.000 0.863 15 T HN 1.793 nan 8.240 nan 0.000 0.427 16 S N 0.228 115.933 115.700 0.008 0.000 2.525 16 S HA 0.647 5.117 4.470 -0.000 0.000 0.242 16 S C 0.255 174.860 174.600 0.008 0.000 1.164 16 S CA 0.159 58.363 58.200 0.008 0.000 1.154 16 S CB -0.103 63.099 63.200 0.005 0.000 0.875 16 S HN 1.080 nan 8.310 nan 0.000 0.482 17 G N 0.392 109.200 108.800 0.013 0.000 2.325 17 G HA2 0.494 4.454 3.960 -0.000 0.000 0.295 17 G HA3 0.494 4.454 3.960 -0.000 0.000 0.295 17 G C -1.991 172.926 174.900 0.029 0.000 1.274 17 G CA -0.572 44.537 45.100 0.016 0.000 0.857 17 G HN 0.503 nan 8.290 nan 0.000 0.499 18 Q N -1.215 118.605 119.800 0.034 0.000 2.599 18 Q HA 0.555 4.895 4.340 -0.000 0.000 0.248 18 Q C -1.105 174.924 176.000 0.049 0.000 0.964 18 Q CA 0.190 56.033 55.803 0.067 0.000 1.011 18 Q CB 1.104 29.908 28.738 0.111 0.000 1.592 18 Q HN 1.526 nan 8.270 nan 0.000 0.443 19 S N 2.188 117.922 115.700 0.056 0.000 2.566 19 S HA 0.971 5.440 4.470 -0.000 0.000 0.298 19 S C -0.932 173.734 174.600 0.110 0.000 1.083 19 S CA -0.474 57.716 58.200 -0.017 0.000 0.978 19 S CB 0.882 64.065 63.200 -0.029 0.000 1.073 19 S HN 0.661 nan 8.310 nan 0.000 0.491 20 F N -0.780 119.170 119.950 0.000 0.000 2.652 20 F HA 0.562 5.089 4.527 -0.000 0.000 0.320 20 F C -0.830 174.970 175.800 0.000 0.000 1.115 20 F CA -0.918 57.082 58.000 0.000 0.000 1.053 20 F CB 0.505 39.505 39.000 0.000 0.000 1.297 20 F HN 0.556 nan 8.300 nan 0.000 0.471 21 E N 1.227 121.547 120.200 0.200 0.000 2.392 21 E HA 0.462 4.812 4.350 -0.000 0.000 0.256 21 E C -0.964 175.783 176.600 0.244 0.000 1.145 21 E CA -0.432 56.049 56.400 0.135 0.000 0.929 21 E CB 2.002 31.751 29.700 0.082 0.000 0.998 21 E HN 0.671 nan 8.360 nan 0.000 0.442 22 V N 3.131 123.140 119.914 0.158 0.000 2.793 22 V HA 0.165 4.285 4.120 -0.000 0.000 0.361 22 V C 0.178 176.320 176.094 0.079 0.000 1.298 22 V CA 0.041 62.432 62.300 0.152 0.000 1.343 22 V CB 0.336 32.293 31.823 0.222 0.000 1.410 22 V HN 0.659 nan 8.190 nan 0.000 0.656 23 I N 1.256 121.861 120.570 0.058 0.000 2.989 23 I HA 0.116 4.286 4.170 -0.000 0.000 0.311 23 I C 1.077 177.212 176.117 0.030 0.000 1.221 23 I CA 1.230 62.552 61.300 0.037 0.000 1.449 23 I CB 0.088 38.105 38.000 0.029 0.000 1.325 23 I HN 0.362 nan 8.210 nan 0.000 0.557 24 L N 4.262 125.499 121.223 0.024 0.000 2.488 24 L HA 0.383 4.723 4.340 -0.000 0.000 0.186 24 L C 1.639 178.518 176.870 0.014 0.000 1.124 24 L CA 2.098 56.950 54.840 0.020 0.000 0.838 24 L CB -0.651 41.420 42.059 0.021 0.000 1.107 24 L HN 0.891 nan 8.230 nan 0.000 0.494 25 K N 1.480 121.887 120.400 0.012 0.000 2.626 25 K HA 0.564 4.884 4.320 -0.000 0.000 0.223 25 K C -2.306 174.299 176.600 0.009 0.000 0.992 25 K CA -1.477 54.816 56.287 0.009 0.000 1.024 25 K CB -0.593 31.911 32.500 0.008 0.000 1.225 25 K HN 0.110 nan 8.250 nan 0.000 0.498 26 P HA -0.094 nan 4.420 nan 0.000 0.267 26 P C -1.407 175.897 177.300 0.007 0.000 1.158 26 P CA -0.654 62.450 63.100 0.008 0.000 0.756 26 P CB 0.365 32.069 31.700 0.006 0.000 0.766 27 P HA -0.181 nan 4.420 nan 0.000 0.217 27 P C -0.039 177.263 177.300 0.004 0.000 1.151 27 P CA 1.596 64.700 63.100 0.005 0.000 0.849 27 P CB -0.294 31.409 31.700 0.005 0.000 0.787 28 S N -2.621 113.081 115.700 0.004 0.000 3.459 28 S HA -0.113 4.357 4.470 -0.000 0.000 0.622 28 S C -0.070 174.532 174.600 0.003 0.000 0.790 28 S CA -0.044 58.158 58.200 0.003 0.000 1.329 28 S CB -2.433 60.769 63.200 0.003 0.000 1.315 28 S HN 0.392 nan 8.310 nan 0.000 0.683 29 F N 1.138 121.090 119.950 0.003 0.000 2.539 29 F HA 0.572 5.099 4.527 -0.000 0.000 0.340 29 F C 1.082 176.883 175.800 0.002 0.000 1.185 29 F CA -0.116 57.885 58.000 0.002 0.000 1.333 29 F CB -0.659 38.342 39.000 0.002 0.000 1.152 29 F HN 1.469 nan 8.300 nan 0.000 0.602 46 S N 1.146 116.845 115.700 -0.001 0.000 2.502 46 S HA 0.009 4.478 4.470 -0.000 0.000 0.288 46 S C 1.380 175.980 174.600 -0.001 0.000 1.186 46 S CA 3.105 61.304 58.200 -0.001 0.000 1.182 46 S CB -1.199 62.001 63.200 -0.001 0.000 1.135 46 S HN 1.633 nan 8.310 nan 0.000 0.442 47 L N -0.826 120.397 121.223 -0.001 0.000 1.216 47 L HA 0.159 4.499 4.340 -0.000 0.000 0.393 47 L C 0.786 177.655 176.870 -0.001 0.000 1.003 47 L CA 1.895 56.735 54.840 -0.001 0.000 1.226 47 L CB -2.216 39.843 42.059 -0.001 0.000 0.676 47 L HN 0.993 nan 8.230 nan 0.000 0.362 48 E N 1.549 121.748 120.200 -0.001 0.000 2.086 48 E HA -0.059 4.291 4.350 -0.000 0.000 0.190 48 E C 1.608 178.207 176.600 -0.001 0.000 0.975 48 E CA 1.398 57.798 56.400 -0.001 0.000 0.813 48 E CB 0.099 29.798 29.700 -0.001 0.000 0.768 48 E HN 1.097 nan 8.360 nan 0.000 0.457 49 E N 0.092 120.291 120.200 -0.001 0.000 2.433 49 E HA -0.230 4.120 4.350 -0.000 0.000 0.209 49 E C 0.634 177.233 176.600 -0.001 0.000 1.065 49 E CA 1.482 57.881 56.400 -0.001 0.000 0.863 49 E CB -0.690 29.009 29.700 -0.002 0.000 0.772 49 E HN 0.437 nan 8.360 nan 0.000 0.524 50 I N 1.269 121.838 120.570 -0.001 0.000 2.191 50 I HA 0.279 4.449 4.170 -0.000 0.000 0.289 50 I C 0.429 176.546 176.117 -0.000 0.000 1.141 50 I CA -0.087 61.212 61.300 -0.001 0.000 1.430 50 I CB -0.456 37.544 38.000 -0.001 0.000 1.497 50 I HN 0.187 nan 8.210 nan 0.000 0.636 51 Q N 0.449 120.249 119.800 -0.000 0.000 2.123 51 Q HA 0.206 4.546 4.340 -0.000 0.000 0.244 51 Q C 1.491 177.491 176.000 0.000 0.000 0.769 51 Q CA 0.085 55.888 55.803 0.000 0.000 0.938 51 Q CB 0.097 28.835 28.738 0.000 0.000 1.170 51 Q HN 0.707 nan 8.270 nan 0.000 0.469 52 K N 0.596 120.996 120.400 -0.001 0.000 2.444 52 K HA 0.169 4.489 4.320 -0.000 0.000 0.193 52 K C 1.374 177.973 176.600 -0.002 0.000 1.024 52 K CA 0.094 56.380 56.287 -0.002 0.000 1.077 52 K CB 0.366 32.864 32.500 -0.003 0.000 0.833 52 K HN -0.047 nan 8.250 nan 0.000 0.517 53 K N 0.637 121.037 120.400 -0.001 0.000 2.211 53 K HA 0.012 4.332 4.320 -0.000 0.000 0.201 53 K C 1.675 178.276 176.600 0.002 0.000 1.052 53 K CA 0.489 56.776 56.287 0.000 0.000 0.973 53 K CB 0.172 32.672 32.500 0.000 0.000 0.766 53 K HN 0.076 nan 8.250 nan 0.000 0.466 54 L N 2.187 123.411 121.223 0.002 0.000 2.395 54 L HA -0.052 4.288 4.340 -0.000 0.000 0.218 54 L C 1.155 178.027 176.870 0.005 0.000 1.130 54 L CA 1.522 56.364 54.840 0.004 0.000 0.826 54 L CB -0.161 41.900 42.059 0.003 0.000 0.941 54 L HN 0.191 nan 8.230 nan 0.000 0.451 55 E N -2.353 117.849 120.200 0.003 0.000 2.585 55 E HA 0.321 4.671 4.350 -0.000 0.000 0.206 55 E C 1.094 177.695 176.600 0.002 0.000 1.007 55 E CA 0.510 56.912 56.400 0.004 0.000 1.028 55 E CB 0.260 29.962 29.700 0.003 0.000 1.087 55 E HN 0.262 nan 8.360 nan 0.000 0.455 56 A N 0.963 123.785 122.820 0.002 0.000 2.035 56 A HA 0.456 4.776 4.320 -0.000 0.000 0.208 56 A C 2.323 179.911 177.584 0.007 0.000 1.206 56 A CA 0.690 52.728 52.037 0.001 0.000 0.773 56 A CB -0.109 18.890 19.000 -0.002 0.000 0.878 56 A HN 0.329 nan 8.150 nan 0.000 0.469 57 A N 0.293 123.119 122.820 0.009 0.000 1.978 57 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 57 A C 1.875 179.471 177.584 0.020 0.000 1.170 57 A CA 1.930 53.976 52.037 0.014 0.000 0.636 57 A CB -0.413 18.594 19.000 0.011 0.000 0.810 57 A HN 0.615 nan 8.150 nan 0.000 0.448 58 E N -0.750 119.460 120.200 0.017 0.000 2.371 58 E HA -0.103 4.247 4.350 -0.000 0.000 0.194 58 E C 1.745 178.362 176.600 0.029 0.000 1.012 58 E CA 0.744 57.157 56.400 0.022 0.000 0.860 58 E CB -0.013 29.697 29.700 0.016 0.000 0.811 58 E HN 0.579 nan 8.360 nan 0.000 0.502 59 E N 0.651 120.865 120.200 0.022 0.000 2.077 59 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 59 E C 1.741 178.372 176.600 0.053 0.000 0.989 59 E CA 1.327 57.739 56.400 0.020 0.000 0.800 59 E CB 0.153 29.850 29.700 -0.004 0.000 0.746 59 E HN 0.151 nan 8.360 nan 0.000 0.452 60 R N -0.788 119.750 120.500 0.063 0.000 2.223 60 R HA 0.179 4.519 4.340 -0.000 0.000 0.198 60 R C 2.397 178.767 176.300 0.116 0.000 0.984 60 R CA 0.413 56.580 56.100 0.111 0.000 1.018 60 R CB -0.035 30.314 30.300 0.081 0.000 0.945 60 R HN 0.028 nan 8.270 nan 0.000 0.479 61 R N 1.411 121.954 120.500 0.072 0.000 2.062 61 R HA -0.131 4.209 4.340 -0.000 0.000 0.231 61 R C 1.421 177.760 176.300 0.064 0.000 1.136 61 R CA 1.619 57.751 56.100 0.054 0.000 0.948 61 R CB 0.039 30.360 30.300 0.035 0.000 0.845 61 R HN -0.140 nan 8.270 nan 0.000 0.430 62 K N -0.374 120.071 120.400 0.075 0.000 2.281 62 K HA -0.167 4.153 4.320 -0.000 0.000 0.203 62 K C 1.719 178.400 176.600 0.136 0.000 1.046 62 K CA 1.084 57.419 56.287 0.080 0.000 0.938 62 K CB -0.422 32.118 32.500 0.067 0.000 0.737 62 K HN 0.261 nan 8.250 nan 0.000 0.458 63 Y N 0.771 121.074 120.300 0.005 0.000 2.206 63 Y HA -0.100 4.450 4.550 -0.000 0.000 0.292 63 Y C 2.183 178.087 175.900 0.007 0.000 1.123 63 Y CA 1.413 59.516 58.100 0.005 0.000 1.142 63 Y CB -0.402 38.059 38.460 0.003 0.000 1.006 63 Y HN 0.089 nan 8.280 nan 0.000 0.518 64 Q N 0.363 120.141 119.800 -0.036 0.000 1.975 64 Q HA -0.229 4.111 4.340 -0.000 0.000 0.205 64 Q C 2.454 178.395 176.000 -0.097 0.000 0.990 64 Q CA 2.466 58.195 55.803 -0.123 0.000 0.845 64 Q CB -0.427 28.290 28.738 -0.036 0.000 0.913 64 Q HN 0.597 nan 8.270 nan 0.000 0.420 65 E N 0.093 120.272 120.200 -0.035 0.000 2.118 65 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 65 E C 1.026 177.610 176.600 -0.026 0.000 0.992 65 E CA 1.527 57.913 56.400 -0.022 0.000 0.804 65 E CB -0.229 29.469 29.700 -0.004 0.000 0.741 65 E HN 0.336 nan 8.360 nan 0.000 0.458 66 A N 0.403 123.211 122.820 -0.019 0.000 2.310 66 A HA 0.065 4.385 4.320 -0.000 0.000 0.230 66 A C 1.562 179.115 177.584 -0.052 0.000 1.294 66 A CA 0.696 52.727 52.037 -0.010 0.000 0.898 66 A CB -0.295 18.724 19.000 0.033 0.000 0.917 66 A HN 0.365 nan 8.150 nan 0.000 0.491 67 E N -1.553 118.577 120.200 -0.116 0.000 2.354 67 E HA 0.249 4.599 4.350 -0.000 0.000 0.203 67 E C 1.368 177.944 176.600 -0.040 0.000 0.841 67 E CA 0.695 57.007 56.400 -0.147 0.000 1.046 67 E CB 0.076 29.568 29.700 -0.347 0.000 1.040 67 E HN 0.368 nan 8.360 nan 0.000 0.504 68 L N 1.383 122.590 121.223 -0.028 0.000 2.747 68 L HA 0.358 4.698 4.340 -0.000 0.000 0.248 68 L C 1.343 178.211 176.870 -0.004 0.000 1.191 68 L CA 0.591 55.446 54.840 0.025 0.000 1.003 68 L CB -1.066 41.001 42.059 0.014 0.000 1.235 68 L HN 0.230 nan 8.230 nan 0.000 0.426 69 L N -1.665 119.555 121.223 -0.004 0.000 2.638 69 L HA 0.278 4.618 4.340 -0.000 0.000 0.195 69 L C 2.194 179.065 176.870 0.002 0.000 1.065 69 L CA 0.478 55.312 54.840 -0.010 0.000 0.859 69 L CB 0.047 42.101 42.059 -0.007 0.000 1.269 69 L HN 0.347 nan 8.230 nan 0.000 0.484 70 K N -0.570 119.839 120.400 0.015 0.000 2.555 70 K HA -0.159 4.161 4.320 -0.000 0.000 0.193 70 K C 1.193 177.839 176.600 0.078 0.000 1.032 70 K CA 0.843 57.149 56.287 0.032 0.000 1.004 70 K CB -0.146 32.370 32.500 0.026 0.000 0.804 70 K HN 0.558 nan 8.250 nan 0.000 0.496 71 H N -0.891 118.155 119.070 -0.040 0.000 2.827 71 H HA 0.060 4.616 4.556 -0.000 0.000 0.269 71 H C 0.929 176.234 175.328 -0.037 0.000 1.031 71 H CA -0.054 55.970 56.048 -0.039 0.000 1.202 71 H CB 0.794 30.526 29.762 -0.051 0.000 1.511 71 H HN 0.095 nan 8.280 nan 0.000 0.517 72 L N 0.339 121.498 121.223 -0.107 0.000 2.526 72 L HA 0.377 4.717 4.340 -0.000 0.000 0.210 72 L C 2.168 178.986 176.870 -0.086 0.000 1.048 72 L CA 1.136 55.885 54.840 -0.152 0.000 0.852 72 L CB -0.346 41.647 42.059 -0.110 0.000 1.128 72 L HN 0.192 nan 8.230 nan 0.000 0.482 73 A N -0.965 121.830 122.820 -0.042 0.000 2.247 73 A HA -0.066 4.254 4.320 -0.000 0.000 0.205 73 A C 1.821 179.399 177.584 -0.009 0.000 1.261 73 A CA 1.112 53.138 52.037 -0.019 0.000 0.853 73 A CB -0.474 18.523 19.000 -0.004 0.000 0.793 73 A HN 0.522 nan 8.150 nan 0.000 0.487 74 E N -0.385 119.800 120.200 -0.026 0.000 2.176 74 E HA 0.101 4.451 4.350 -0.000 0.000 0.194 74 E C 1.273 177.861 176.600 -0.021 0.000 0.947 74 E CA 0.053 56.453 56.400 -0.001 0.000 0.960 74 E CB 0.108 29.824 29.700 0.026 0.000 1.002 74 E HN 0.364 nan 8.360 nan 0.000 0.479 75 K N 0.576 120.912 120.400 -0.107 0.000 2.589 75 K HA -0.134 4.185 4.320 -0.000 0.000 0.195 75 K C 1.580 178.119 176.600 -0.102 0.000 1.042 75 K CA 0.355 56.538 56.287 -0.173 0.000 0.940 75 K CB 0.116 32.470 32.500 -0.244 0.000 0.776 75 K HN -0.100 nan 8.250 nan 0.000 0.487 76 R N 0.857 121.334 120.500 -0.038 0.000 2.005 76 R HA 0.083 4.423 4.340 -0.000 0.000 0.213 76 R C 0.898 177.223 176.300 0.041 0.000 1.308 76 R CA 0.910 57.006 56.100 -0.006 0.000 1.022 76 R CB -0.342 29.951 30.300 -0.012 0.000 0.883 76 R HN 0.054 nan 8.270 nan 0.000 0.470 77 E N 0.819 121.046 120.200 0.045 0.000 2.379 77 E HA -0.096 4.254 4.350 -0.000 0.000 0.209 77 E C 0.597 177.255 176.600 0.097 0.000 1.284 77 E CA 0.098 56.532 56.400 0.056 0.000 1.333 77 E CB -0.204 29.516 29.700 0.034 0.000 1.307 77 E HN 0.422 nan 8.360 nan 0.000 0.441 78 H N -1.134 117.932 119.070 -0.007 0.000 2.460 78 H HA 0.132 4.688 4.556 -0.000 0.000 0.297 78 H C 1.867 177.191 175.328 -0.007 0.000 1.023 78 H CA 0.270 56.315 56.048 -0.005 0.000 1.321 78 H CB 0.431 30.190 29.762 -0.004 0.000 1.455 78 H HN 0.088 nan 8.280 nan 0.000 0.539 79 E N 1.054 121.449 120.200 0.326 0.000 2.114 79 E HA -0.269 4.081 4.350 -0.000 0.000 0.199 79 E C 2.348 179.000 176.600 0.086 0.000 1.008 79 E CA 1.147 57.660 56.400 0.188 0.000 0.810 79 E CB -0.009 29.741 29.700 0.083 0.000 0.739 79 E HN 0.307 nan 8.360 nan 0.000 0.456 80 R N 1.064 121.599 120.500 0.059 0.000 2.119 80 R HA -0.252 4.088 4.340 -0.000 0.000 0.246 80 R C 1.612 177.914 176.300 0.003 0.000 1.146 80 R CA 2.077 58.192 56.100 0.025 0.000 0.962 80 R CB -0.255 30.057 30.300 0.020 0.000 0.863 80 R HN 0.196 nan 8.270 nan 0.000 0.442 81 E N -0.295 119.892 120.200 -0.022 0.000 1.977 81 E HA -0.135 4.215 4.350 -0.000 0.000 0.201 81 E C 2.247 178.809 176.600 -0.063 0.000 0.976 81 E CA 1.768 58.123 56.400 -0.074 0.000 0.868 81 E CB -0.645 28.945 29.700 -0.183 0.000 0.816 81 E HN 0.227 nan 8.360 nan 0.000 0.522 82 V N 1.360 121.216 119.914 -0.096 0.000 2.277 82 V HA -0.455 3.665 4.120 -0.000 0.000 0.256 82 V C 2.729 178.817 176.094 -0.011 0.000 1.069 82 V CA 4.459 66.735 62.300 -0.040 0.000 1.096 82 V CB -1.921 29.914 31.823 0.021 0.000 0.741 82 V HN 0.418 nan 8.190 nan 0.000 0.470 83 I N 0.149 120.724 120.570 0.007 0.000 2.300 83 I HA -0.258 3.912 4.170 -0.000 0.000 0.252 83 I C 2.355 178.473 176.117 0.001 0.000 1.119 83 I CA 4.060 65.365 61.300 0.008 0.000 1.384 83 I CB -1.179 36.829 38.000 0.014 0.000 1.062 83 I HN 0.986 nan 8.210 nan 0.000 0.426 84 Q N -0.377 119.421 119.800 -0.004 0.000 2.477 84 Q HA 0.280 4.620 4.340 -0.000 0.000 0.252 84 Q C 1.985 177.980 176.000 -0.009 0.000 0.869 84 Q CA 0.879 56.679 55.803 -0.004 0.000 0.969 84 Q CB -0.492 28.244 28.738 -0.002 0.000 1.144 84 Q HN 0.488 nan 8.270 nan 0.000 0.577 85 K N 0.952 121.340 120.400 -0.021 0.000 2.589 85 K HA 0.224 4.544 4.320 -0.000 0.000 0.195 85 K C 1.595 178.183 176.600 -0.019 0.000 1.040 85 K CA 1.332 57.604 56.287 -0.026 0.000 0.950 85 K CB -0.820 31.651 32.500 -0.049 0.000 0.781 85 K HN 0.543 nan 8.250 nan 0.000 0.486 86 A N 0.072 122.884 122.820 -0.013 0.000 1.963 86 A HA 0.325 4.645 4.320 -0.000 0.000 0.211 86 A C 2.193 179.778 177.584 0.002 0.000 1.380 86 A CA 0.684 52.717 52.037 -0.008 0.000 0.690 86 A CB -0.125 18.871 19.000 -0.008 0.000 1.060 86 A HN 0.357 nan 8.150 nan 0.000 0.498 87 I N 0.651 121.224 120.570 0.005 0.000 2.248 87 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 87 I C 2.774 178.902 176.117 0.018 0.000 1.107 87 I CA 2.309 63.617 61.300 0.013 0.000 1.373 87 I CB -0.093 37.914 38.000 0.011 0.000 1.055 87 I HN 0.504 nan 8.210 nan 0.000 0.418 88 E N 0.422 120.629 120.200 0.011 0.000 2.204 88 E HA -0.300 4.050 4.350 -0.000 0.000 0.195 88 E C 1.858 178.470 176.600 0.021 0.000 0.990 88 E CA 1.399 57.806 56.400 0.013 0.000 0.821 88 E CB -0.885 28.817 29.700 0.004 0.000 0.750 88 E HN 0.856 nan 8.360 nan 0.000 0.477 89 E N -0.743 119.469 120.200 0.019 0.000 2.478 89 E HA 0.028 4.378 4.350 -0.000 0.000 0.194 89 E C 1.736 178.365 176.600 0.048 0.000 1.045 89 E CA 0.764 57.180 56.400 0.026 0.000 0.868 89 E CB -0.029 29.676 29.700 0.009 0.000 0.885 89 E HN 0.475 nan 8.360 nan 0.000 0.505 90 N N 1.593 120.324 118.700 0.052 0.000 2.319 90 N HA -0.102 4.638 4.740 -0.000 0.000 0.189 90 N C 1.587 177.187 175.510 0.150 0.000 1.042 90 N CA 1.294 54.395 53.050 0.084 0.000 0.879 90 N CB -0.107 38.412 38.487 0.053 0.000 1.052 90 N HN 0.226 nan 8.380 nan 0.000 0.446 91 N N 0.125 118.883 118.700 0.097 0.000 2.430 91 N HA -0.166 4.574 4.740 -0.000 0.000 0.186 91 N C 0.444 175.997 175.510 0.071 0.000 1.032 91 N CA 0.553 53.650 53.050 0.079 0.000 0.893 91 N CB -0.471 38.040 38.487 0.041 0.000 0.957 91 N HN 0.356 nan 8.380 nan 0.000 0.442 92 N N -0.070 118.682 118.700 0.087 0.000 2.575 92 N HA -0.056 4.684 4.740 -0.000 0.000 0.192 92 N C 0.387 175.982 175.510 0.143 0.000 1.200 92 N CA 0.293 53.391 53.050 0.080 0.000 0.897 92 N CB -0.031 38.495 38.487 0.065 0.000 0.990 92 N HN 0.355 nan 8.380 nan 0.000 0.449 93 F N -0.580 119.369 119.950 -0.003 0.000 2.531 93 F HA 0.286 4.813 4.527 -0.000 0.000 0.273 93 F C 1.822 177.620 175.800 -0.002 0.000 0.960 93 F CA -0.210 57.789 58.000 -0.003 0.000 1.207 93 F CB -0.386 38.613 39.000 -0.002 0.000 1.012 93 F HN -0.227 nan 8.300 nan 0.000 0.738 94 I N 2.382 122.820 120.570 -0.221 0.000 2.118 94 I HA -0.249 3.921 4.170 -0.000 0.000 0.241 94 I C 2.162 178.135 176.117 -0.241 0.000 1.070 94 I CA 2.495 63.615 61.300 -0.301 0.000 1.327 94 I CB -0.510 37.451 38.000 -0.064 0.000 1.034 94 I HN 0.249 nan 8.210 nan 0.000 0.405 95 K N 0.225 120.550 120.400 -0.126 0.000 2.862 95 K HA 0.175 4.495 4.320 -0.000 0.000 0.229 95 K C 1.044 177.592 176.600 -0.086 0.000 1.107 95 K CA 0.447 56.680 56.287 -0.090 0.000 1.222 95 K CB -0.534 31.939 32.500 -0.045 0.000 1.067 95 K HN 0.462 nan 8.250 nan 0.000 0.464 96 M N -1.730 117.784 119.600 -0.144 0.000 2.532 96 M HA 0.335 4.815 4.480 -0.000 0.000 0.244 96 M C 1.501 177.697 176.300 -0.172 0.000 1.390 96 M CA 1.305 56.537 55.300 -0.112 0.000 1.132 96 M CB 0.819 33.389 32.600 -0.050 0.000 1.466 96 M HN 0.261 nan 8.290 nan 0.000 0.550 97 A N 0.384 123.006 122.820 -0.329 0.000 2.379 97 A HA 0.162 4.482 4.320 -0.000 0.000 0.236 97 A C 1.720 179.174 177.584 -0.217 0.000 1.272 97 A CA -0.018 51.831 52.037 -0.314 0.000 0.886 97 A CB -0.292 18.384 19.000 -0.539 0.000 0.962 97 A HN 0.474 nan 8.150 nan 0.000 0.504 98 K N 0.146 120.443 120.400 -0.171 0.000 2.356 98 K HA -0.026 4.294 4.320 -0.000 0.000 0.195 98 K C 1.597 178.151 176.600 -0.076 0.000 1.037 98 K CA 1.162 57.382 56.287 -0.111 0.000 1.014 98 K CB 0.234 32.677 32.500 -0.095 0.000 0.815 98 K HN 0.654 nan 8.250 nan 0.000 0.507 99 E N 0.009 120.164 120.200 -0.074 0.000 2.399 99 E HA -0.038 4.312 4.350 -0.000 0.000 0.205 99 E C 1.578 178.151 176.600 -0.046 0.000 0.906 99 E CA 0.456 56.825 56.400 -0.051 0.000 0.998 99 E CB 0.048 29.723 29.700 -0.041 0.000 1.002 99 E HN 0.028 nan 8.360 nan 0.000 0.501 100 K N 1.201 121.568 120.400 -0.056 0.000 2.520 100 K HA -0.035 4.285 4.320 -0.000 0.000 0.197 100 K C 1.669 178.245 176.600 -0.039 0.000 1.043 100 K CA 1.377 57.638 56.287 -0.043 0.000 0.944 100 K CB -0.714 31.756 32.500 -0.049 0.000 0.770 100 K HN 0.207 nan 8.250 nan 0.000 0.480 101 L N -1.467 119.728 121.223 -0.047 0.000 3.013 101 L HA 0.550 4.890 4.340 -0.000 0.000 0.181 101 L C 2.314 179.166 176.870 -0.029 0.000 1.369 101 L CA 0.863 55.681 54.840 -0.037 0.000 1.743 101 L CB -0.235 41.798 42.059 -0.044 0.000 1.790 101 L HN 0.108 nan 8.230 nan 0.000 0.899 102 A N -0.626 122.176 122.820 -0.030 0.000 2.265 102 A HA 0.090 4.410 4.320 -0.000 0.000 0.203 102 A C 1.422 178.994 177.584 -0.021 0.000 1.285 102 A CA 1.596 53.619 52.037 -0.023 0.000 0.839 102 A CB -1.347 17.639 19.000 -0.023 0.000 0.758 102 A HN 0.685 nan 8.150 nan 0.000 0.502 103 Q N -0.688 119.099 119.800 -0.021 0.000 2.126 103 Q HA 0.262 4.602 4.340 -0.000 0.000 0.233 103 Q C 1.581 177.572 176.000 -0.016 0.000 0.788 103 Q CA 0.596 56.389 55.803 -0.018 0.000 0.968 103 Q CB -0.401 28.326 28.738 -0.019 0.000 1.163 103 Q HN 0.679 nan 8.270 nan 0.000 0.471 104 K N -0.646 119.745 120.400 -0.016 0.000 2.314 104 K HA 0.239 4.559 4.320 -0.000 0.000 0.198 104 K C 1.631 178.225 176.600 -0.010 0.000 1.045 104 K CA 0.817 57.097 56.287 -0.011 0.000 0.988 104 K CB 0.113 32.607 32.500 -0.011 0.000 0.783 104 K HN 0.441 nan 8.250 nan 0.000 0.484 105 M N -0.115 119.478 119.600 -0.012 0.000 2.514 105 M HA 0.051 4.531 4.480 -0.000 0.000 0.258 105 M C 1.263 177.557 176.300 -0.009 0.000 1.159 105 M CA 0.486 55.780 55.300 -0.009 0.000 1.116 105 M CB 0.662 33.256 32.600 -0.010 0.000 1.333 105 M HN 0.030 nan 8.290 nan 0.000 0.487 106 E N -0.657 119.536 120.200 -0.012 0.000 2.474 106 E HA -0.043 4.307 4.350 -0.000 0.000 0.194 106 E C 1.625 178.217 176.600 -0.013 0.000 1.041 106 E CA 0.241 56.634 56.400 -0.012 0.000 0.874 106 E CB 0.369 30.062 29.700 -0.013 0.000 0.914 106 E HN 0.355 nan 8.360 nan 0.000 0.498 107 S N 0.736 116.428 115.700 -0.013 0.000 2.406 107 S HA -0.086 4.383 4.470 -0.000 0.000 0.228 107 S C 1.722 176.314 174.600 -0.014 0.000 1.020 107 S CA 0.900 59.092 58.200 -0.015 0.000 0.965 107 S CB -0.108 63.084 63.200 -0.012 0.000 0.798 107 S HN 0.292 nan 8.310 nan 0.000 0.488 108 N N 1.305 120.000 118.700 -0.008 0.000 2.062 108 N HA -0.142 4.598 4.740 -0.000 0.000 0.191 108 N C 2.050 177.557 175.510 -0.005 0.000 1.042 108 N CA 1.288 54.337 53.050 -0.003 0.000 0.845 108 N CB -0.352 38.135 38.487 0.001 0.000 1.024 108 N HN 0.407 nan 8.380 nan 0.000 0.424 109 K N 1.226 121.623 120.400 -0.006 0.000 2.059 109 K HA -0.238 4.082 4.320 -0.000 0.000 0.212 109 K C 1.940 178.533 176.600 -0.012 0.000 1.050 109 K CA 2.261 58.544 56.287 -0.006 0.000 0.927 109 K CB -0.502 31.994 32.500 -0.007 0.000 0.714 109 K HN 0.332 nan 8.250 nan 0.000 0.447 110 E N 1.591 121.779 120.200 -0.019 0.000 2.106 110 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 110 E C 1.807 178.377 176.600 -0.048 0.000 0.984 110 E CA 1.294 57.676 56.400 -0.030 0.000 0.806 110 E CB -0.817 28.865 29.700 -0.030 0.000 0.750 110 E HN 0.629 nan 8.360 nan 0.000 0.458 111 N N -0.433 118.239 118.700 -0.047 0.000 2.004 111 N HA -0.234 4.506 4.740 -0.000 0.000 0.196 111 N C 2.265 177.729 175.510 -0.077 0.000 1.064 111 N CA 1.646 54.653 53.050 -0.072 0.000 0.855 111 N CB -0.188 38.279 38.487 -0.033 0.000 1.056 111 N HN 0.403 nan 8.380 nan 0.000 0.423 112 R N 1.607 122.105 120.500 -0.002 0.000 2.103 112 R HA -0.174 4.165 4.340 -0.000 0.000 0.234 112 R C 1.780 178.099 176.300 0.032 0.000 1.132 112 R CA 1.671 57.801 56.100 0.050 0.000 0.925 112 R CB -0.607 29.724 30.300 0.051 0.000 0.842 112 R HN 0.315 nan 8.270 nan 0.000 0.430 113 E N -0.422 119.783 120.200 0.009 0.000 2.279 113 E HA -0.232 4.118 4.350 -0.000 0.000 0.205 113 E C 1.145 177.747 176.600 0.005 0.000 1.028 113 E CA 1.568 57.973 56.400 0.008 0.000 0.830 113 E CB -0.098 29.601 29.700 -0.002 0.000 0.736 113 E HN 0.570 nan 8.360 nan 0.000 0.478 114 A N -0.570 122.236 122.820 -0.024 0.000 2.423 114 A HA 0.041 4.361 4.320 -0.000 0.000 0.246 114 A C 0.881 178.456 177.584 -0.014 0.000 1.278 114 A CA -0.157 51.861 52.037 -0.031 0.000 0.903 114 A CB 0.093 19.054 19.000 -0.064 0.000 0.997 114 A HN 0.125 nan 8.150 nan 0.000 0.510 115 H N -1.494 117.576 119.070 -0.000 0.000 2.586 115 H HA 0.279 4.835 4.556 -0.000 0.000 0.273 115 H C 2.096 177.425 175.328 0.001 0.000 0.997 115 H CA 0.985 57.033 56.048 0.000 0.000 1.177 115 H CB 0.294 30.056 29.762 0.000 0.000 1.471 115 H HN 0.406 nan 8.280 nan 0.000 0.538 116 L N -0.086 121.205 121.223 0.114 0.000 2.062 116 L HA 0.306 4.646 4.340 -0.000 0.000 0.202 116 L C 2.809 179.710 176.870 0.051 0.000 1.079 116 L CA 1.727 56.604 54.840 0.061 0.000 0.755 116 L CB -1.755 40.328 42.059 0.040 0.000 0.913 116 L HN 0.387 nan 8.230 nan 0.000 0.445 117 A N -0.067 122.778 122.820 0.042 0.000 1.896 117 A HA -0.138 4.182 4.320 -0.000 0.000 0.220 117 A C 2.753 180.363 177.584 0.044 0.000 1.206 117 A CA 3.214 55.270 52.037 0.032 0.000 0.647 117 A CB -1.299 17.713 19.000 0.019 0.000 0.828 117 A HN 1.658 nan 8.150 nan 0.000 0.455 118 A N -1.225 121.639 122.820 0.072 0.000 2.076 118 A HA -0.079 4.241 4.320 -0.000 0.000 0.220 118 A C 2.160 179.781 177.584 0.062 0.000 1.160 118 A CA 2.223 54.314 52.037 0.089 0.000 0.653 118 A CB -0.518 18.596 19.000 0.191 0.000 0.801 118 A HN 0.841 nan 8.150 nan 0.000 0.455 119 M N -1.185 118.446 119.600 0.052 0.000 2.216 119 M HA 0.140 4.620 4.480 -0.000 0.000 0.264 119 M C 1.779 178.093 176.300 0.022 0.000 1.080 119 M CA 1.586 56.902 55.300 0.026 0.000 1.153 119 M CB -0.279 32.334 32.600 0.021 0.000 1.356 119 M HN 0.236 nan 8.290 nan 0.000 0.432 120 L N 0.011 121.249 121.223 0.025 0.000 2.044 120 L HA -0.091 4.249 4.340 -0.000 0.000 0.205 120 L C 2.397 179.279 176.870 0.020 0.000 1.075 120 L CA 1.592 56.444 54.840 0.020 0.000 0.747 120 L CB -0.528 41.542 42.059 0.019 0.000 0.903 120 L HN 0.428 nan 8.230 nan 0.000 0.435 121 E N -0.127 120.086 120.200 0.022 0.000 2.472 121 E HA -0.217 4.133 4.350 -0.000 0.000 0.200 121 E C 2.080 178.692 176.600 0.020 0.000 1.046 121 E CA 0.475 56.887 56.400 0.020 0.000 0.871 121 E CB 0.155 29.867 29.700 0.019 0.000 0.806 121 E HN 0.194 nan 8.360 nan 0.000 0.533 122 R N -0.697 119.815 120.500 0.020 0.000 2.276 122 R HA 0.113 4.453 4.340 -0.000 0.000 0.196 122 R C 1.696 178.009 176.300 0.022 0.000 0.961 122 R CA 0.133 56.244 56.100 0.018 0.000 1.024 122 R CB 0.228 30.536 30.300 0.014 0.000 0.940 122 R HN 0.223 nan 8.270 nan 0.000 0.480 123 L N -0.024 121.212 121.223 0.022 0.000 2.084 123 L HA -0.061 4.279 4.340 -0.000 0.000 0.202 123 L C 2.038 178.926 176.870 0.029 0.000 1.074 123 L CA 1.087 55.941 54.840 0.024 0.000 0.757 123 L CB -0.250 41.821 42.059 0.019 0.000 0.918 123 L HN 0.146 nan 8.230 nan 0.000 0.444 124 Q N -0.293 119.522 119.800 0.024 0.000 2.592 124 Q HA -0.254 4.086 4.340 -0.000 0.000 0.219 124 Q C 1.509 177.531 176.000 0.036 0.000 0.984 124 Q CA 1.101 56.919 55.803 0.025 0.000 0.911 124 Q CB 0.060 28.810 28.738 0.020 0.000 0.962 124 Q HN 0.465 nan 8.270 nan 0.000 0.532 125 E N -0.643 119.583 120.200 0.044 0.000 2.508 125 E HA 0.015 4.365 4.350 -0.000 0.000 0.217 125 E C 0.736 177.390 176.600 0.090 0.000 0.896 125 E CA 0.091 56.525 56.400 0.055 0.000 1.118 125 E CB 0.547 30.266 29.700 0.031 0.000 1.133 125 E HN -0.010 nan 8.360 nan 0.000 0.526 126 K N 0.472 120.926 120.400 0.090 0.000 2.358 126 K HA 0.049 4.369 4.320 -0.000 0.000 0.197 126 K C 0.645 177.318 176.600 0.122 0.000 1.025 126 K CA 0.187 56.568 56.287 0.156 0.000 1.104 126 K CB 0.549 33.114 32.500 0.108 0.000 0.855 126 K HN -0.050 nan 8.250 nan 0.000 0.531 127 D N 0.134 120.577 120.400 0.072 0.000 2.527 127 D HA -0.016 4.624 4.640 -0.000 0.000 0.249 127 D C 1.653 177.963 176.300 0.016 0.000 1.029 127 D CA 1.064 55.081 54.000 0.028 0.000 0.951 127 D CB 0.016 40.828 40.800 0.020 0.000 1.093 127 D HN 0.053 nan 8.370 nan 0.000 0.464 128 K N 0.708 121.129 120.400 0.036 0.000 2.611 128 K HA -0.075 4.245 4.320 -0.000 0.000 0.193 128 K C 1.436 178.076 176.600 0.068 0.000 1.026 128 K CA 1.236 57.543 56.287 0.033 0.000 1.063 128 K CB -1.180 31.338 32.500 0.030 0.000 0.839 128 K HN 0.412 nan 8.250 nan 0.000 0.505 129 H N -1.367 117.704 119.070 0.001 0.000 2.439 129 H HA 0.407 4.963 4.556 -0.000 0.000 0.299 129 H C 2.172 177.500 175.328 0.001 0.000 1.033 129 H CA 1.263 57.312 56.048 0.001 0.000 1.348 129 H CB 0.127 29.889 29.762 0.001 0.000 1.449 129 H HN 0.234 nan 8.280 nan 0.000 0.544 130 A N 0.926 123.490 122.820 -0.426 0.000 1.930 130 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 130 A C 2.428 179.884 177.584 -0.215 0.000 1.175 130 A CA 2.199 53.985 52.037 -0.418 0.000 0.627 130 A CB -1.337 17.535 19.000 -0.214 0.000 0.815 130 A HN 0.727 nan 8.150 nan 0.000 0.443 131 E N -0.799 119.329 120.200 -0.121 0.000 2.023 131 E HA -0.223 4.127 4.350 -0.000 0.000 0.196 131 E C 2.058 178.621 176.600 -0.061 0.000 1.003 131 E CA 2.724 59.084 56.400 -0.067 0.000 0.809 131 E CB -1.487 28.194 29.700 -0.033 0.000 0.755 131 E HN 0.927 nan 8.360 nan 0.000 0.449 132 E N 0.155 120.326 120.200 -0.048 0.000 2.204 132 E HA 0.040 4.390 4.350 -0.000 0.000 0.195 132 E C 2.198 178.783 176.600 -0.026 0.000 0.990 132 E CA 1.612 58.000 56.400 -0.019 0.000 0.821 132 E CB -0.874 28.836 29.700 0.017 0.000 0.750 132 E HN 1.113 nan 8.360 nan 0.000 0.477 133 V N -2.447 117.426 119.914 -0.067 0.000 3.337 133 V HA 0.477 4.597 4.120 -0.000 0.000 0.343 133 V C 1.448 177.509 176.094 -0.055 0.000 1.302 133 V CA 0.406 62.675 62.300 -0.051 0.000 1.268 133 V CB -0.092 31.705 31.823 -0.043 0.000 1.185 133 V HN 0.266 nan 8.190 nan 0.000 0.447 134 R N 0.650 121.119 120.500 -0.051 0.000 2.194 134 R HA 0.363 4.703 4.340 -0.000 0.000 0.194 134 R C 2.348 178.634 176.300 -0.023 0.000 0.985 134 R CA 1.066 57.144 56.100 -0.036 0.000 1.104 134 R CB -0.405 29.871 30.300 -0.040 0.000 1.092 134 R HN 0.416 nan 8.270 nan 0.000 0.555 135 K N 1.148 121.536 120.400 -0.021 0.000 2.519 135 K HA -0.103 4.216 4.320 -0.000 0.000 0.196 135 K C 1.328 177.924 176.600 -0.007 0.000 1.041 135 K CA 1.926 58.205 56.287 -0.012 0.000 0.954 135 K CB -0.966 31.528 32.500 -0.010 0.000 0.774 135 K HN 0.387 nan 8.250 nan 0.000 0.480 136 N N -0.988 117.707 118.700 -0.008 0.000 2.454 136 N HA -0.008 4.731 4.740 -0.000 0.000 0.177 136 N C 1.979 177.488 175.510 -0.003 0.000 1.049 136 N CA 1.464 54.513 53.050 -0.002 0.000 0.887 136 N CB 0.094 38.584 38.487 0.005 0.000 1.095 136 N HN 0.332 nan 8.380 nan 0.000 0.446 137 K N 0.480 120.875 120.400 -0.008 0.000 2.001 137 K HA 0.082 4.402 4.320 -0.000 0.000 0.208 137 K C 1.764 178.360 176.600 -0.006 0.000 1.048 137 K CA 1.804 58.087 56.287 -0.007 0.000 0.932 137 K CB -2.031 30.462 32.500 -0.012 0.000 0.715 137 K HN 0.602 nan 8.250 nan 0.000 0.437 138 E N 0.029 120.225 120.200 -0.007 0.000 2.975 138 E HA 0.499 4.849 4.350 -0.000 0.000 0.301 138 E C 0.588 177.186 176.600 -0.004 0.000 1.554 138 E CA 0.672 57.069 56.400 -0.006 0.000 1.716 138 E CB -1.597 28.098 29.700 -0.007 0.000 1.365 138 E HN 1.512 nan 8.360 nan 0.000 0.469 139 L N -2.802 118.420 121.223 -0.002 0.000 4.139 139 L HA 0.674 5.014 4.340 -0.000 0.000 0.423 139 L C 0.629 177.499 176.870 0.000 0.000 1.195 139 L CA 0.571 55.410 54.840 -0.001 0.000 1.417 139 L CB -1.126 40.933 42.059 -0.000 0.000 1.440 139 L HN 0.755 nan 8.230 nan 0.000 0.581 140 K N 0.000 120.400 120.400 0.000 0.000 2.780 140 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 140 K CA 0.000 56.288 56.287 0.001 0.000 0.838 140 K CB 0.000 32.501 32.500 0.002 0.000 1.064 140 K HN 0.000 nan 8.250 nan 0.000 0.543