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 1swe_1_B DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKV 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 16 G C 0.000 174.754 174.900 -0.243 0.000 0.946 16 G CA 0.000 45.041 45.100 -0.098 0.000 0.502 17 I N 0.489 120.750 120.570 -0.515 0.000 2.439 17 I HA -0.027 4.139 4.170 -0.006 0.000 0.251 17 I C 1.449 177.464 176.117 -0.170 0.000 1.139 17 I CA 0.823 61.828 61.300 -0.492 0.000 1.438 17 I CB -0.046 37.517 38.000 -0.727 0.000 1.085 17 I HN 0.112 nan 8.210 nan 0.000 0.427 18 T N 1.876 116.298 114.554 -0.220 0.000 2.908 18 T HA 0.403 4.750 4.350 -0.006 0.000 0.301 18 T C 0.312 174.922 174.700 -0.150 0.000 1.019 18 T CA 0.741 62.726 62.100 -0.191 0.000 1.152 18 T CB 0.647 69.410 68.868 -0.174 0.000 0.966 18 T HN 0.657 nan 8.240 nan 0.000 0.540 19 G N 2.092 110.774 108.800 -0.196 0.000 2.369 19 G HA2 0.308 4.265 3.960 -0.006 0.000 0.293 19 G HA3 0.308 4.265 3.960 -0.006 0.000 0.293 19 G C -1.026 173.666 174.900 -0.347 0.000 1.301 19 G CA -0.975 43.956 45.100 -0.281 0.000 0.913 19 G HN 0.651 nan 8.290 nan 0.000 0.540 20 T N 0.889 115.165 114.554 -0.464 0.000 2.770 20 T HA 0.627 4.974 4.350 -0.006 0.000 0.283 20 T C -1.051 173.304 174.700 -0.575 0.000 0.988 20 T CA 0.116 61.958 62.100 -0.430 0.000 0.957 20 T CB 0.622 69.291 68.868 -0.331 0.000 0.930 20 T HN 0.457 nan 8.240 nan 0.000 0.443 21 W N 2.106 123.156 121.300 -0.417 0.000 2.820 21 W HA 0.701 5.358 4.660 -0.006 0.000 0.350 21 W C -1.070 175.226 176.519 -0.372 0.000 1.116 21 W CA -0.929 56.307 57.345 -0.181 0.000 1.146 21 W CB 1.022 30.536 29.460 0.091 0.000 1.433 21 W HN 0.526 nan 8.180 nan 0.000 0.561 22 Y N 1.311 121.893 120.300 0.470 0.000 2.545 22 Y HA 0.410 4.956 4.550 -0.007 0.000 0.348 22 Y C 0.311 176.383 175.900 0.287 0.000 1.002 22 Y CA -1.348 56.945 58.100 0.323 0.000 1.039 22 Y CB 1.330 39.885 38.460 0.159 0.000 1.271 22 Y HN 0.448 nan 8.280 nan 0.000 0.467 23 N N -0.312 118.514 118.700 0.209 0.000 2.813 23 N HA 0.145 4.881 4.740 -0.006 0.000 0.320 23 N C 0.484 176.010 175.510 0.025 0.000 1.315 23 N CA -0.820 52.161 53.050 -0.115 0.000 0.871 23 N CB 0.339 38.433 38.487 -0.655 0.000 1.241 23 N HN 0.600 nan 8.380 nan 0.000 0.602 24 Q N -0.416 119.380 119.800 -0.007 0.000 2.488 24 Q HA 0.044 4.380 4.340 -0.006 0.000 0.211 24 Q C 0.792 176.819 176.000 0.045 0.000 0.967 24 Q CA 1.134 56.960 55.803 0.038 0.000 0.926 24 Q CB -0.427 28.338 28.738 0.044 0.000 0.992 24 Q HN 0.740 nan 8.270 nan 0.000 0.506 25 L N -0.437 120.817 121.223 0.051 0.000 2.529 25 L HA 0.258 4.594 4.340 -0.006 0.000 0.223 25 L C 1.159 178.074 176.870 0.076 0.000 1.113 25 L CA 0.531 55.408 54.840 0.062 0.000 0.861 25 L CB -0.043 42.060 42.059 0.072 0.000 1.012 25 L HN 0.451 nan 8.230 nan 0.000 0.461 26 G N -0.245 108.616 108.800 0.101 0.000 2.144 26 G HA2 -0.236 3.720 3.960 -0.006 0.000 0.218 26 G HA3 -0.236 3.720 3.960 -0.006 0.000 0.218 26 G C 0.224 175.231 174.900 0.178 0.000 0.988 26 G CA 0.170 45.347 45.100 0.128 0.000 0.659 26 G HN 0.287 nan 8.290 nan 0.000 0.522 27 S N 0.137 115.940 115.700 0.173 0.000 2.603 27 S HA 0.649 5.115 4.470 -0.006 0.000 0.268 27 S C 0.358 175.011 174.600 0.089 0.000 1.317 27 S CA 0.327 58.611 58.200 0.139 0.000 1.012 27 S CB 1.508 64.837 63.200 0.215 0.000 0.926 27 S HN 0.426 nan 8.310 nan 0.000 0.539 28 T N 2.685 117.169 114.554 -0.116 0.000 2.792 28 T HA 0.454 4.800 4.350 -0.006 0.000 0.280 28 T C -1.227 173.222 174.700 -0.419 0.000 0.990 28 T CA -0.294 61.662 62.100 -0.239 0.000 0.960 28 T CB 0.410 69.182 68.868 -0.161 0.000 0.939 28 T HN 0.425 nan 8.240 nan 0.000 0.439 29 F N 5.197 124.856 119.950 -0.484 0.000 2.382 29 F HA 0.619 5.143 4.527 -0.005 0.000 0.361 29 F C -1.139 174.481 175.800 -0.300 0.000 1.109 29 F CA -2.123 55.594 58.000 -0.472 0.000 1.031 29 F CB 0.180 38.883 39.000 -0.495 0.000 1.234 29 F HN 0.425 nan 8.300 nan 0.000 0.445 30 I N 7.399 127.762 120.570 -0.346 0.000 2.362 30 I HA 0.515 4.681 4.170 -0.006 0.000 0.289 30 I C -0.854 174.941 176.117 -0.535 0.000 0.994 30 I CA -0.967 60.087 61.300 -0.411 0.000 1.158 30 I CB 1.499 39.356 38.000 -0.239 0.000 1.315 30 I HN 0.283 nan 8.210 nan 0.000 0.451 31 V N 2.458 121.992 119.914 -0.633 0.000 3.001 31 V HA 0.677 4.793 4.120 -0.006 0.000 0.314 31 V C -0.261 175.618 176.094 -0.359 0.000 1.099 31 V CA -0.570 61.368 62.300 -0.603 0.000 0.989 31 V CB 2.000 33.292 31.823 -0.886 0.000 1.040 31 V HN 0.688 nan 8.190 nan 0.000 0.434 32 T N 2.136 116.518 114.554 -0.287 0.000 2.881 32 T HA 0.715 5.061 4.350 -0.006 0.000 0.291 32 T C -0.287 174.302 174.700 -0.185 0.000 0.990 32 T CA -0.147 61.830 62.100 -0.204 0.000 0.976 32 T CB 1.471 70.257 68.868 -0.136 0.000 0.970 32 T HN 1.191 nan 8.240 nan 0.000 0.438 33 A N 2.780 125.475 122.820 -0.209 0.000 2.249 33 A HA 0.784 5.101 4.320 -0.006 0.000 0.314 33 A C 0.796 178.374 177.584 -0.009 0.000 1.290 33 A CA -0.596 51.313 52.037 -0.214 0.000 0.893 33 A CB 0.313 18.974 19.000 -0.565 0.000 1.165 33 A HN 0.932 nan 8.150 nan 0.000 0.530 34 G N 0.375 109.258 108.800 0.138 0.000 2.634 34 G HA2 0.464 4.420 3.960 -0.006 0.000 0.255 34 G HA3 0.464 4.420 3.960 -0.006 0.000 0.255 34 G C 0.970 175.978 174.900 0.180 0.000 1.205 34 G CA 0.155 45.329 45.100 0.123 0.000 0.884 34 G HN 1.262 nan 8.290 nan 0.000 0.549 35 A N -0.235 122.637 122.820 0.087 0.000 2.072 35 A HA 0.079 4.395 4.320 -0.006 0.000 0.216 35 A C 1.804 179.393 177.584 0.008 0.000 1.156 35 A CA 1.642 53.714 52.037 0.059 0.000 0.701 35 A CB -0.085 18.934 19.000 0.031 0.000 0.816 35 A HN 0.610 nan 8.150 nan 0.000 0.458 36 D N -1.744 118.655 120.400 -0.001 0.000 2.355 36 D HA 0.237 4.873 4.640 -0.006 0.000 0.218 36 D C 1.123 177.370 176.300 -0.088 0.000 1.004 36 D CA 0.910 54.890 54.000 -0.034 0.000 0.880 36 D CB -0.457 40.335 40.800 -0.012 0.000 0.911 36 D HN 0.756 nan 8.370 nan 0.000 0.528 37 G N -0.647 108.077 108.800 -0.126 0.000 2.138 37 G HA2 0.030 3.986 3.960 -0.006 0.000 0.193 37 G HA3 0.030 3.986 3.960 -0.006 0.000 0.193 37 G C 0.250 175.121 174.900 -0.049 0.000 0.998 37 G CA -0.043 44.838 45.100 -0.365 0.000 0.668 37 G HN 0.757 nan 8.290 nan 0.000 0.516 38 A N -0.524 122.378 122.820 0.137 0.000 2.282 38 A HA 0.909 5.225 4.320 -0.006 0.000 0.319 38 A C -0.548 177.163 177.584 0.211 0.000 1.121 38 A CA -0.537 51.595 52.037 0.158 0.000 0.836 38 A CB 1.380 20.426 19.000 0.077 0.000 1.146 38 A HN 0.895 nan 8.150 nan 0.000 0.494 39 L N 1.403 122.709 121.223 0.138 0.000 2.356 39 L HA 0.674 5.011 4.340 -0.006 0.000 0.277 39 L C 0.296 177.164 176.870 -0.003 0.000 0.996 39 L CA 0.316 55.178 54.840 0.037 0.000 0.822 39 L CB 1.755 43.855 42.059 0.067 0.000 1.256 39 L HN 0.954 nan 8.230 nan 0.000 0.413 40 T N 0.194 114.708 114.554 -0.066 0.000 2.909 40 T HA 0.998 5.344 4.350 -0.006 0.000 0.299 40 T C -0.250 174.381 174.700 -0.114 0.000 1.073 40 T CA -0.184 61.881 62.100 -0.058 0.000 0.999 40 T CB 2.282 71.128 68.868 -0.037 0.000 1.098 40 T HN 0.969 nan 8.240 nan 0.000 0.477 41 G N 0.892 109.642 108.800 -0.083 0.000 2.336 41 G HA2 0.555 4.511 3.960 -0.006 0.000 0.286 41 G HA3 0.555 4.511 3.960 -0.006 0.000 0.286 41 G C -0.830 174.050 174.900 -0.034 0.000 1.269 41 G CA -0.110 44.927 45.100 -0.105 0.000 0.873 41 G HN 1.591 nan 8.290 nan 0.000 0.494 42 T N -2.684 111.855 114.554 -0.025 0.000 2.906 42 T HA 0.715 5.061 4.350 -0.006 0.000 0.295 42 T C -1.618 173.164 174.700 0.138 0.000 1.061 42 T CA -0.658 61.481 62.100 0.064 0.000 1.000 42 T CB 2.490 71.383 68.868 0.043 0.000 1.103 42 T HN 1.139 nan 8.240 nan 0.000 0.486 43 Y N 0.239 120.607 120.300 0.113 0.000 2.425 43 Y HA 0.625 5.171 4.550 -0.006 0.000 0.344 43 Y C -0.531 175.552 175.900 0.305 0.000 0.969 43 Y CA -0.845 57.353 58.100 0.164 0.000 1.052 43 Y CB 2.124 40.631 38.460 0.079 0.000 1.215 43 Y HN 0.954 nan 8.280 nan 0.000 0.451 44 E N 3.209 123.474 120.200 0.109 0.000 2.218 44 E HA 0.406 4.752 4.350 -0.006 0.000 0.263 44 E C -1.522 175.228 176.600 0.251 0.000 0.879 44 E CA -0.516 56.049 56.400 0.275 0.000 0.762 44 E CB 1.479 31.260 29.700 0.136 0.000 1.166 44 E HN 0.515 nan 8.360 nan 0.000 0.415 45 S N 2.516 118.474 115.700 0.430 0.000 2.525 45 S HA 0.565 5.031 4.470 -0.006 0.000 0.290 45 S C 0.477 175.173 174.600 0.160 0.000 1.152 45 S CA 0.031 58.429 58.200 0.329 0.000 1.072 45 S CB 1.509 64.839 63.200 0.216 0.000 1.027 45 S HN 0.623 nan 8.310 nan 0.000 0.500 46 A N 3.647 126.537 122.820 0.116 0.000 2.132 46 A HA 0.397 4.713 4.320 -0.006 0.000 0.213 46 A C 0.710 178.309 177.584 0.025 0.000 1.154 46 A CA 0.780 52.860 52.037 0.070 0.000 0.753 46 A CB -0.354 18.689 19.000 0.072 0.000 0.826 46 A HN 1.216 nan 8.150 nan 0.000 0.469 47 V N -4.968 114.941 119.914 -0.008 0.000 3.001 47 V HA 0.878 4.994 4.120 -0.006 0.000 0.314 47 V C 0.471 176.478 176.094 -0.144 0.000 1.099 47 V CA -0.427 61.839 62.300 -0.058 0.000 0.989 47 V CB 0.626 32.417 31.823 -0.054 0.000 1.040 47 V HN 1.801 nan 8.190 nan 0.000 0.434 48 G N 2.045 110.757 108.800 -0.147 0.000 2.642 48 G HA2 -0.257 3.699 3.960 -0.006 0.000 0.231 48 G HA3 -0.257 3.699 3.960 -0.006 0.000 0.231 48 G C -0.102 174.687 174.900 -0.185 0.000 1.338 48 G CA 0.319 45.299 45.100 -0.201 0.000 0.883 48 G HN 1.565 nan 8.290 nan 0.000 0.570 49 N N 1.811 120.376 118.700 -0.226 0.000 3.103 49 N HA 0.557 5.293 4.740 -0.006 0.000 0.305 49 N C 0.121 175.555 175.510 -0.127 0.000 1.232 49 N CA 1.166 54.129 53.050 -0.145 0.000 1.190 49 N CB -0.735 37.677 38.487 -0.125 0.000 1.461 49 N HN 1.498 nan 8.380 nan 0.000 0.538 50 A N 1.464 124.253 122.820 -0.052 0.000 2.594 50 A HA 0.610 4.926 4.320 -0.006 0.000 0.296 50 A C -1.358 176.343 177.584 0.195 0.000 1.061 50 A CA -0.881 51.228 52.037 0.120 0.000 0.689 50 A CB 1.140 20.090 19.000 -0.085 0.000 1.280 50 A HN 0.473 nan 8.150 nan 0.000 0.406 51 E N 1.059 121.458 120.200 0.331 0.000 2.352 51 E HA 0.702 5.048 4.350 -0.006 0.000 0.280 51 E C -0.130 176.575 176.600 0.175 0.000 0.930 51 E CA -0.180 56.328 56.400 0.180 0.000 0.765 51 E CB 1.619 31.346 29.700 0.045 0.000 1.219 51 E HN 1.576 nan 8.360 nan 0.000 0.434 52 S N 0.396 116.147 115.700 0.084 0.000 3.443 52 S HA -0.214 4.252 4.470 -0.006 0.000 0.635 52 S C -0.294 174.411 174.600 0.175 0.000 2.555 52 S CA 0.585 58.808 58.200 0.038 0.000 2.778 52 S CB -0.229 62.886 63.200 -0.143 0.000 0.331 52 S HN 0.733 nan 8.310 nan 0.000 1.765 53 R N -0.068 120.490 120.500 0.096 0.000 2.404 53 R HA 0.641 4.977 4.340 -0.006 0.000 0.291 53 R C -1.257 175.076 176.300 0.055 0.000 1.025 53 R CA -0.053 56.140 56.100 0.156 0.000 0.991 53 R CB 0.638 30.993 30.300 0.092 0.000 1.053 53 R HN 0.445 nan 8.270 nan 0.000 0.479 54 Y N 0.472 120.867 120.300 0.158 0.000 2.512 54 Y HA 0.317 4.864 4.550 -0.005 0.000 0.348 54 Y C -0.272 175.649 175.900 0.035 0.000 0.990 54 Y CA -1.035 57.118 58.100 0.088 0.000 1.033 54 Y CB 1.539 40.020 38.460 0.035 0.000 1.259 54 Y HN 0.172 nan 8.280 nan 0.000 0.461 55 V N 4.568 124.568 119.914 0.144 0.000 2.655 55 V HA 0.203 4.319 4.120 -0.006 0.000 0.300 55 V C -0.098 176.035 176.094 0.065 0.000 1.044 55 V CA -0.156 62.190 62.300 0.077 0.000 1.095 55 V CB 0.298 32.146 31.823 0.043 0.000 0.952 55 V HN 0.590 nan 8.190 nan 0.000 0.485 56 L N 2.976 124.238 121.223 0.065 0.000 2.333 56 L HA 1.035 5.371 4.340 -0.006 0.000 0.263 56 L C -0.439 176.477 176.870 0.076 0.000 1.014 56 L CA -0.152 54.742 54.840 0.090 0.000 0.820 56 L CB 2.513 44.645 42.059 0.122 0.000 1.352 56 L HN 0.544 nan 8.230 nan 0.000 0.421 57 T N 0.290 114.920 114.554 0.128 0.000 2.956 57 T HA 0.852 5.199 4.350 -0.006 0.000 0.312 57 T C -0.620 174.193 174.700 0.188 0.000 1.151 57 T CA 0.096 62.264 62.100 0.112 0.000 1.024 57 T CB 1.428 70.341 68.868 0.075 0.000 1.140 57 T HN 1.315 nan 8.240 nan 0.000 0.473 58 G N 2.539 111.445 108.800 0.176 0.000 2.682 58 G HA2 0.736 4.692 3.960 -0.006 0.000 0.303 58 G HA3 0.736 4.692 3.960 -0.006 0.000 0.303 58 G C -1.902 173.109 174.900 0.186 0.000 1.341 58 G CA -0.736 44.502 45.100 0.229 0.000 0.784 58 G HN 0.669 nan 8.290 nan 0.000 0.497 59 R N -1.135 119.488 120.500 0.204 0.000 2.837 59 R HA 0.656 4.992 4.340 -0.006 0.000 0.271 59 R C -1.529 174.932 176.300 0.268 0.000 0.993 59 R CA -0.673 55.536 56.100 0.182 0.000 0.931 59 R CB 1.809 32.164 30.300 0.093 0.000 1.206 59 R HN 0.853 nan 8.270 nan 0.000 0.474 60 Y N -2.298 118.033 120.300 0.052 0.000 2.625 60 Y HA 0.413 4.959 4.550 -0.007 0.000 0.338 60 Y C -0.989 174.934 175.900 0.038 0.000 1.123 60 Y CA -1.536 56.596 58.100 0.052 0.000 1.046 60 Y CB 1.010 39.493 38.460 0.038 0.000 1.299 60 Y HN 0.397 nan 8.280 nan 0.000 0.464 61 D N 1.388 121.750 120.400 -0.065 0.000 2.346 61 D HA 0.130 4.766 4.640 -0.006 0.000 0.260 61 D C 0.865 177.002 176.300 -0.272 0.000 1.252 61 D CA 0.711 54.625 54.000 -0.144 0.000 0.895 61 D CB 1.189 42.006 40.800 0.029 0.000 1.097 61 D HN 0.710 nan 8.370 nan 0.000 0.489 62 S N 2.432 117.867 115.700 -0.441 0.000 2.527 62 S HA 0.155 4.621 4.470 -0.006 0.000 0.222 62 S C 0.847 175.415 174.600 -0.054 0.000 0.985 62 S CA 0.039 58.056 58.200 -0.305 0.000 0.921 62 S CB 0.359 63.366 63.200 -0.322 0.000 0.772 62 S HN 0.422 nan 8.310 nan 0.000 0.529 63 A N 2.481 125.276 122.820 -0.042 0.000 3.258 63 A HA 0.636 4.952 4.320 -0.006 0.000 0.318 63 A C -2.615 174.985 177.584 0.027 0.000 0.990 63 A CA -1.363 50.677 52.037 0.005 0.000 0.885 63 A CB 0.192 19.186 19.000 -0.010 0.000 1.090 63 A HN 0.378 nan 8.150 nan 0.000 0.479 64 P HA 0.400 nan 4.420 nan 0.000 0.272 64 P C 0.276 177.613 177.300 0.062 0.000 1.254 64 P CA -0.110 63.037 63.100 0.077 0.000 0.795 64 P CB 0.641 32.415 31.700 0.124 0.000 1.022 65 A N 0.366 123.223 122.820 0.061 0.000 2.371 65 A HA 0.413 4.729 4.320 -0.006 0.000 0.257 65 A C 0.924 178.540 177.584 0.053 0.000 1.089 65 A CA 0.020 52.086 52.037 0.049 0.000 0.794 65 A CB -0.440 18.586 19.000 0.042 0.000 1.029 65 A HN 0.611 nan 8.150 nan 0.000 0.488 66 T N -1.643 112.938 114.554 0.044 0.000 3.251 66 T HA 0.222 4.568 4.350 -0.006 0.000 0.259 66 T C 0.048 174.769 174.700 0.036 0.000 0.998 66 T CA 0.484 62.610 62.100 0.043 0.000 0.905 66 T CB -0.663 68.228 68.868 0.038 0.000 1.067 66 T HN 0.737 nan 8.240 nan 0.000 0.569 67 D N -0.482 119.939 120.400 0.035 0.000 2.402 67 D HA 0.404 5.040 4.640 -0.006 0.000 0.216 67 D C 1.606 177.923 176.300 0.029 0.000 1.128 67 D CA 0.024 54.042 54.000 0.029 0.000 0.833 67 D CB -0.223 40.592 40.800 0.026 0.000 0.971 67 D HN 0.330 nan 8.370 nan 0.000 0.503 68 G N -0.384 108.436 108.800 0.034 0.000 2.175 68 G HA2 -0.299 3.657 3.960 -0.006 0.000 0.244 68 G HA3 -0.299 3.657 3.960 -0.006 0.000 0.244 68 G C 0.470 175.389 174.900 0.031 0.000 0.982 68 G CA 0.069 45.187 45.100 0.030 0.000 0.641 68 G HN 0.381 nan 8.290 nan 0.000 0.527 69 S N 0.589 116.312 115.700 0.038 0.000 2.579 69 S HA 0.528 4.995 4.470 -0.006 0.000 0.275 69 S C 1.146 175.779 174.600 0.055 0.000 1.345 69 S CA 0.306 58.531 58.200 0.043 0.000 1.031 69 S CB 1.137 64.365 63.200 0.045 0.000 0.892 69 S HN 1.227 nan 8.310 nan 0.000 0.529 70 G N 0.865 109.699 108.800 0.057 0.000 2.547 70 G HA2 0.440 4.396 3.960 -0.006 0.000 0.291 70 G HA3 0.440 4.396 3.960 -0.006 0.000 0.291 70 G C -0.677 174.298 174.900 0.125 0.000 1.211 70 G CA -0.536 44.611 45.100 0.077 0.000 0.950 70 G HN 0.582 nan 8.290 nan 0.000 0.504 71 T N 0.877 115.546 114.554 0.193 0.000 2.733 71 T HA 0.527 4.873 4.350 -0.006 0.000 0.294 71 T C 0.615 175.444 174.700 0.214 0.000 0.956 71 T CA -0.004 62.234 62.100 0.230 0.000 0.987 71 T CB 1.031 70.099 68.868 0.333 0.000 0.920 71 T HN 0.790 nan 8.240 nan 0.000 0.470 72 A N 4.126 127.049 122.820 0.171 0.000 2.477 72 A HA 0.625 4.941 4.320 -0.006 0.000 0.246 72 A C -0.177 177.530 177.584 0.206 0.000 1.078 72 A CA -0.293 51.840 52.037 0.159 0.000 0.770 72 A CB -0.350 18.717 19.000 0.112 0.000 1.011 72 A HN 0.781 nan 8.150 nan 0.000 0.494 73 L N -0.419 120.931 121.223 0.212 0.000 2.630 73 L HA 1.050 5.386 4.340 -0.006 0.000 0.258 73 L C -0.066 176.949 176.870 0.241 0.000 1.072 73 L CA -0.187 54.810 54.840 0.262 0.000 0.885 73 L CB 1.197 43.428 42.059 0.287 0.000 1.502 73 L HN 1.153 nan 8.230 nan 0.000 0.406 74 G N -1.373 107.604 108.800 0.296 0.000 2.667 74 G HA2 0.629 4.585 3.960 -0.006 0.000 0.294 74 G HA3 0.629 4.585 3.960 -0.006 0.000 0.294 74 G C -2.455 172.673 174.900 0.380 0.000 1.467 74 G CA -0.130 45.108 45.100 0.230 0.000 0.852 74 G HN 1.415 nan 8.290 nan 0.000 0.521 75 W N -0.380 120.982 121.300 0.103 0.000 3.025 75 W HA 0.808 5.465 4.660 -0.005 0.000 0.343 75 W C -1.149 175.454 176.519 0.140 0.000 1.246 75 W CA -1.238 56.154 57.345 0.080 0.000 1.178 75 W CB 1.080 30.547 29.460 0.011 0.000 1.463 75 W HN 0.608 nan 8.180 nan 0.000 0.578 76 T N 1.833 116.554 114.554 0.279 0.000 2.861 76 T HA 0.618 4.964 4.350 -0.006 0.000 0.287 76 T C -1.458 173.326 174.700 0.141 0.000 1.003 76 T CA -0.614 61.556 62.100 0.118 0.000 0.977 76 T CB 1.813 70.710 68.868 0.048 0.000 0.996 76 T HN 0.442 nan 8.240 nan 0.000 0.448 77 V N 2.160 122.058 119.914 -0.026 0.000 2.531 77 V HA 0.740 4.856 4.120 -0.006 0.000 0.301 77 V C -0.103 175.670 176.094 -0.535 0.000 1.034 77 V CA -1.005 61.097 62.300 -0.329 0.000 0.865 77 V CB 1.649 33.074 31.823 -0.663 0.000 0.995 77 V HN 1.094 nan 8.190 nan 0.000 0.424 78 A N 4.223 126.824 122.820 -0.365 0.000 2.252 78 A HA 0.510 4.826 4.320 -0.006 0.000 0.309 78 A C -0.524 176.901 177.584 -0.264 0.000 1.285 78 A CA -0.434 51.452 52.037 -0.252 0.000 0.900 78 A CB 0.008 18.970 19.000 -0.064 0.000 1.157 78 A HN 0.924 nan 8.150 nan 0.000 0.536 79 W N 3.249 124.515 121.300 -0.056 0.000 1.224 79 W HA 0.241 4.897 4.660 -0.007 0.000 0.503 79 W C 0.872 177.484 176.519 0.155 0.000 0.592 79 W CA 0.183 57.438 57.345 -0.150 0.000 2.414 79 W CB 0.189 29.480 29.460 -0.281 0.000 1.352 79 W HN 0.507 nan 8.180 nan 0.000 0.226 80 K N 3.234 123.890 120.400 0.426 0.000 2.541 80 K HA 0.173 4.489 4.320 -0.006 0.000 0.250 80 K C -0.699 176.044 176.600 0.238 0.000 0.950 80 K CA -0.352 56.125 56.287 0.316 0.000 0.805 80 K CB 0.994 33.571 32.500 0.129 0.000 1.166 80 K HN 0.302 nan 8.250 nan 0.000 0.430 81 N N 1.680 120.425 118.700 0.075 0.000 3.439 81 N HA 0.217 4.953 4.740 -0.006 0.000 0.343 81 N C 0.164 175.579 175.510 -0.158 0.000 1.597 81 N CA -0.593 52.367 53.050 -0.151 0.000 0.733 81 N CB 0.007 38.192 38.487 -0.504 0.000 1.973 81 N HN 0.435 nan 8.380 nan 0.000 0.646 82 N N -0.966 117.551 118.700 -0.306 0.000 2.550 82 N HA -0.042 4.694 4.740 -0.006 0.000 0.186 82 N C 0.234 175.458 175.510 -0.477 0.000 1.110 82 N CA 0.986 53.774 53.050 -0.437 0.000 0.912 82 N CB 0.120 38.216 38.487 -0.651 0.000 0.968 82 N HN 0.475 nan 8.380 nan 0.000 0.448 83 Y N 0.652 120.915 120.300 -0.063 0.000 2.559 83 Y HA 0.226 4.772 4.550 -0.006 0.000 0.279 83 Y C 1.252 177.160 175.900 0.012 0.000 1.117 83 Y CA -0.327 57.759 58.100 -0.025 0.000 1.263 83 Y CB 0.448 38.890 38.460 -0.029 0.000 1.230 83 Y HN -0.017 nan 8.280 nan 0.000 0.528 84 R N -0.257 120.351 120.500 0.180 0.000 2.795 84 R HA 0.537 4.873 4.340 -0.006 0.000 0.268 84 R C -1.884 174.503 176.300 0.145 0.000 1.041 84 R CA -1.009 55.180 56.100 0.148 0.000 0.927 84 R CB 1.302 31.698 30.300 0.160 0.000 1.235 84 R HN -0.089 nan 8.270 nan 0.000 0.463 85 N N -0.591 118.137 118.700 0.047 0.000 2.500 85 N HA 0.389 5.125 4.740 -0.006 0.000 0.291 85 N C -0.936 174.437 175.510 -0.228 0.000 1.092 85 N CA -0.249 52.756 53.050 -0.075 0.000 0.890 85 N CB 2.322 40.683 38.487 -0.209 0.000 1.466 85 N HN 0.745 nan 8.380 nan 0.000 0.507 86 A N 2.137 124.894 122.820 -0.106 0.000 2.238 86 A HA 0.162 4.478 4.320 -0.006 0.000 0.210 86 A C -0.049 177.510 177.584 -0.041 0.000 1.179 86 A CA 0.176 52.168 52.037 -0.075 0.000 0.827 86 A CB -0.508 18.467 19.000 -0.042 0.000 0.856 86 A HN 0.814 nan 8.150 nan 0.000 0.488 87 H N 0.474 119.602 119.070 0.096 0.000 2.672 87 H HA -0.140 4.412 4.556 -0.007 0.000 0.325 87 H C -0.033 175.333 175.328 0.063 0.000 1.158 87 H CA 0.899 56.989 56.048 0.070 0.000 1.134 87 H CB -2.122 27.663 29.762 0.039 0.000 1.553 87 H HN 0.810 nan 8.280 nan 0.000 0.419 88 S N -1.552 114.250 115.700 0.170 0.000 2.565 88 S HA 0.897 5.363 4.470 -0.006 0.000 0.269 88 S C -0.732 174.014 174.600 0.243 0.000 1.153 88 S CA -0.468 57.835 58.200 0.172 0.000 0.835 88 S CB 3.108 66.378 63.200 0.117 0.000 1.122 88 S HN 0.934 nan 8.310 nan 0.000 0.462 89 A N 0.872 123.787 122.820 0.158 0.000 2.449 89 A HA 0.855 5.171 4.320 -0.006 0.000 0.302 89 A C -0.551 177.033 177.584 -0.000 0.000 1.048 89 A CA -0.706 51.347 52.037 0.028 0.000 0.708 89 A CB 1.836 20.816 19.000 -0.033 0.000 1.274 89 A HN 0.820 nan 8.150 nan 0.000 0.410 90 T N 1.940 116.425 114.554 -0.116 0.000 2.829 90 T HA 0.699 5.045 4.350 -0.006 0.000 0.280 90 T C -0.099 174.326 174.700 -0.459 0.000 0.999 90 T CA -0.073 61.811 62.100 -0.359 0.000 0.983 90 T CB 1.319 69.818 68.868 -0.615 0.000 0.968 90 T HN 0.992 nan 8.240 nan 0.000 0.446 91 T N 0.540 114.819 114.554 -0.458 0.000 2.829 91 T HA 0.626 4.972 4.350 -0.006 0.000 0.280 91 T C -0.944 173.455 174.700 -0.501 0.000 0.999 91 T CA -0.865 61.029 62.100 -0.343 0.000 0.983 91 T CB 1.105 69.870 68.868 -0.171 0.000 0.968 91 T HN 0.521 nan 8.240 nan 0.000 0.446 92 W N 1.761 122.643 121.300 -0.696 0.000 2.529 92 W HA 0.578 5.234 4.660 -0.006 0.000 0.321 92 W C -0.027 176.173 176.519 -0.531 0.000 1.047 92 W CA -0.859 56.034 57.345 -0.753 0.000 1.216 92 W CB 2.212 30.680 29.460 -1.653 0.000 1.357 92 W HN 0.706 nan 8.180 nan 0.000 0.489 93 S N 2.128 117.792 115.700 -0.061 0.000 2.605 93 S HA 0.851 5.317 4.470 -0.006 0.000 0.308 93 S C -0.128 174.509 174.600 0.062 0.000 1.113 93 S CA 0.011 58.212 58.200 0.003 0.000 1.049 93 S CB 1.142 64.338 63.200 -0.007 0.000 1.001 93 S HN 0.766 nan 8.310 nan 0.000 0.480 94 G N 3.091 111.953 108.800 0.103 0.000 2.450 94 G HA2 0.530 4.486 3.960 -0.006 0.000 0.273 94 G HA3 0.530 4.486 3.960 -0.006 0.000 0.273 94 G C -2.161 172.828 174.900 0.150 0.000 1.221 94 G CA -0.690 44.488 45.100 0.130 0.000 0.900 94 G HN 0.827 nan 8.290 nan 0.000 0.483 95 Q N -1.257 118.637 119.800 0.158 0.000 2.418 95 Q HA 0.569 4.906 4.340 -0.006 0.000 0.282 95 Q C -1.852 174.253 176.000 0.176 0.000 1.044 95 Q CA -1.060 54.843 55.803 0.166 0.000 0.813 95 Q CB 2.697 31.511 28.738 0.128 0.000 1.428 95 Q HN 0.702 nan 8.270 nan 0.000 0.402 96 Y N 1.400 121.735 120.300 0.058 0.000 2.393 96 Y HA 0.437 4.984 4.550 -0.006 0.000 0.338 96 Y C -1.204 174.738 175.900 0.070 0.000 1.029 96 Y CA -0.474 57.642 58.100 0.027 0.000 1.239 96 Y CB 1.036 39.495 38.460 -0.003 0.000 1.170 96 Y HN 0.502 nan 8.280 nan 0.000 0.515 97 V N 7.719 127.388 119.914 -0.409 0.000 2.328 97 V HA 0.463 4.580 4.120 -0.006 0.000 0.278 97 V C 0.605 176.311 176.094 -0.647 0.000 1.021 97 V CA -0.277 61.806 62.300 -0.361 0.000 0.838 97 V CB 0.767 32.516 31.823 -0.124 0.000 0.999 97 V HN 1.033 nan 8.190 nan 0.000 0.447 98 G N 3.051 111.485 108.800 -0.609 0.000 2.476 98 G HA2 0.721 4.677 3.960 -0.006 0.000 0.286 98 G HA3 0.721 4.677 3.960 -0.006 0.000 0.286 98 G C 0.189 175.021 174.900 -0.113 0.000 1.177 98 G CA 0.365 45.234 45.100 -0.385 0.000 0.870 98 G HN 1.350 nan 8.290 nan 0.000 0.528 99 G N -0.926 107.862 108.800 -0.020 0.000 2.302 99 G HA2 0.466 4.422 3.960 -0.006 0.000 0.276 99 G HA3 0.466 4.422 3.960 -0.006 0.000 0.276 99 G C 1.008 175.924 174.900 0.025 0.000 1.316 99 G CA 0.547 45.653 45.100 0.009 0.000 0.988 99 G HN 1.667 nan 8.290 nan 0.000 0.479 100 A N -0.468 122.366 122.820 0.023 0.000 1.883 100 A HA -0.065 4.252 4.320 -0.006 0.000 0.222 100 A C 1.278 178.882 177.584 0.033 0.000 1.339 100 A CA 2.682 54.734 52.037 0.025 0.000 0.692 100 A CB -0.510 18.503 19.000 0.022 0.000 0.845 100 A HN 0.937 nan 8.150 nan 0.000 0.467 101 E N 0.481 120.706 120.200 0.042 0.000 2.103 101 E HA 0.501 4.848 4.350 -0.006 0.000 0.254 101 E C -0.586 176.072 176.600 0.096 0.000 0.940 101 E CA -0.092 56.348 56.400 0.066 0.000 0.771 101 E CB 0.548 30.288 29.700 0.066 0.000 1.153 101 E HN 0.498 nan 8.360 nan 0.000 0.428 102 A N 4.701 127.597 122.820 0.126 0.000 2.520 102 A HA 0.291 4.608 4.320 -0.006 0.000 0.245 102 A C -0.042 177.785 177.584 0.405 0.000 1.072 102 A CA -0.024 52.142 52.037 0.216 0.000 0.761 102 A CB 0.141 19.336 19.000 0.326 0.000 1.004 102 A HN 0.640 nan 8.150 nan 0.000 0.499 103 R N 1.357 122.038 120.500 0.302 0.000 2.740 103 R HA 0.742 5.078 4.340 -0.006 0.000 0.273 103 R C -1.475 174.911 176.300 0.143 0.000 0.998 103 R CA -0.677 55.633 56.100 0.350 0.000 0.900 103 R CB 1.228 31.681 30.300 0.256 0.000 1.223 103 R HN 0.425 nan 8.270 nan 0.000 0.466 104 I N 2.010 122.640 120.570 0.101 0.000 2.330 104 I HA 0.305 4.471 4.170 -0.006 0.000 0.289 104 I C -0.588 175.692 176.117 0.272 0.000 1.001 104 I CA -0.760 60.585 61.300 0.076 0.000 1.193 104 I CB 1.415 39.312 38.000 -0.171 0.000 1.345 104 I HN 0.477 nan 8.210 nan 0.000 0.461 105 N N 5.193 124.024 118.700 0.218 0.000 2.419 105 N HA 0.419 5.156 4.740 -0.006 0.000 0.277 105 N C -0.394 175.271 175.510 0.257 0.000 1.006 105 N CA -0.219 52.970 53.050 0.233 0.000 0.923 105 N CB 2.061 40.636 38.487 0.146 0.000 1.140 105 N HN 0.614 nan 8.380 nan 0.000 0.488 106 T N -1.031 113.724 114.554 0.335 0.000 2.906 106 T HA 0.481 4.827 4.350 -0.006 0.000 0.295 106 T C -0.494 174.360 174.700 0.256 0.000 1.075 106 T CA -0.870 61.425 62.100 0.325 0.000 1.005 106 T CB 2.228 71.408 68.868 0.521 0.000 1.136 106 T HN 0.273 nan 8.240 nan 0.000 0.498 107 Q N 0.953 120.837 119.800 0.141 0.000 2.348 107 Q HA 0.570 4.906 4.340 -0.006 0.000 0.271 107 Q C -1.129 174.850 176.000 -0.036 0.000 1.067 107 Q CA -0.991 54.812 55.803 -0.001 0.000 0.839 107 Q CB 2.459 31.163 28.738 -0.057 0.000 1.354 107 Q HN 0.850 nan 8.270 nan 0.000 0.447 108 W N 1.697 122.876 121.300 -0.202 0.000 3.033 108 W HA 0.672 5.332 4.660 -0.001 0.000 0.336 108 W C -2.128 174.183 176.519 -0.348 0.000 1.173 108 W CA -1.004 56.067 57.345 -0.456 0.000 1.185 108 W CB 0.743 29.649 29.460 -0.922 0.000 1.425 108 W HN 0.418 nan 8.180 nan 0.000 0.536 109 L N 4.193 125.435 121.223 0.033 0.000 2.325 109 L HA 0.384 4.720 4.340 -0.006 0.000 0.281 109 L C -0.777 176.125 176.870 0.053 0.000 1.004 109 L CA -1.007 53.852 54.840 0.031 0.000 0.823 109 L CB 1.705 43.730 42.059 -0.057 0.000 1.236 109 L HN 0.306 nan 8.230 nan 0.000 0.415 110 L N 3.514 124.829 121.223 0.154 0.000 2.294 110 L HA 0.552 4.888 4.340 -0.006 0.000 0.283 110 L C -0.401 176.470 176.870 0.002 0.000 1.015 110 L CA 0.285 55.133 54.840 0.013 0.000 0.831 110 L CB 1.563 43.587 42.059 -0.058 0.000 1.217 110 L HN 0.416 nan 8.230 nan 0.000 0.420 111 T N 3.362 117.908 114.554 -0.013 0.000 2.771 111 T HA 0.557 4.903 4.350 -0.006 0.000 0.281 111 T C -0.093 174.608 174.700 0.002 0.000 0.982 111 T CA -0.378 61.714 62.100 -0.013 0.000 0.978 111 T CB 1.037 69.896 68.868 -0.015 0.000 0.930 111 T HN 0.678 nan 8.240 nan 0.000 0.447 112 S N 1.702 117.394 115.700 -0.013 0.000 2.525 112 S HA 0.625 5.091 4.470 -0.006 0.000 0.290 112 S C 0.790 175.393 174.600 0.005 0.000 1.152 112 S CA -0.937 57.266 58.200 0.005 0.000 1.072 112 S CB 1.383 64.570 63.200 -0.021 0.000 1.027 112 S HN 0.896 nan 8.310 nan 0.000 0.500 113 G N 2.088 110.909 108.800 0.036 0.000 2.378 113 G HA2 0.454 4.410 3.960 -0.006 0.000 0.255 113 G HA3 0.454 4.410 3.960 -0.006 0.000 0.255 113 G C 0.049 174.940 174.900 -0.016 0.000 1.270 113 G CA -0.268 44.840 45.100 0.012 0.000 0.876 113 G HN 0.704 nan 8.290 nan 0.000 0.521 114 T N -1.055 113.482 114.554 -0.029 0.000 2.901 114 T HA 0.719 5.065 4.350 -0.006 0.000 0.293 114 T C 0.537 175.221 174.700 -0.027 0.000 1.084 114 T CA -0.254 61.822 62.100 -0.039 0.000 1.008 114 T CB 1.472 70.304 68.868 -0.061 0.000 1.170 114 T HN 0.789 nan 8.240 nan 0.000 0.509 115 T N -0.584 113.957 114.554 -0.022 0.000 2.766 115 T HA 0.258 4.604 4.350 -0.006 0.000 0.295 115 T C 1.028 175.733 174.700 0.010 0.000 1.024 115 T CA -0.181 61.915 62.100 -0.006 0.000 1.018 115 T CB 0.218 69.086 68.868 0.001 0.000 1.002 115 T HN 0.650 nan 8.240 nan 0.000 0.532 116 E N 0.812 121.024 120.200 0.021 0.000 2.118 116 E HA -0.022 4.324 4.350 -0.006 0.000 0.195 116 E C 2.413 179.056 176.600 0.072 0.000 0.992 116 E CA 1.557 57.980 56.400 0.039 0.000 0.804 116 E CB -0.940 28.779 29.700 0.032 0.000 0.741 116 E HN 0.773 nan 8.360 nan 0.000 0.458 117 A N 1.347 124.211 122.820 0.073 0.000 1.917 117 A HA -0.207 4.109 4.320 -0.006 0.000 0.219 117 A C 1.646 179.349 177.584 0.199 0.000 1.182 117 A CA 1.751 53.861 52.037 0.121 0.000 0.633 117 A CB -0.359 18.697 19.000 0.093 0.000 0.819 117 A HN 0.184 nan 8.150 nan 0.000 0.448 118 N N -0.467 118.282 118.700 0.082 0.000 2.230 118 N HA 0.232 4.968 4.740 -0.006 0.000 0.202 118 N C 1.440 176.847 175.510 -0.172 0.000 1.119 118 N CA 0.752 53.764 53.050 -0.063 0.000 0.851 118 N CB 0.143 38.571 38.487 -0.099 0.000 0.990 118 N HN 0.463 nan 8.380 nan 0.000 0.497 119 A N 1.746 124.560 122.820 -0.010 0.000 1.978 119 A HA -0.146 4.171 4.320 -0.006 0.000 0.220 119 A C 1.963 179.542 177.584 -0.008 0.000 1.170 119 A CA 0.940 52.970 52.037 -0.012 0.000 0.636 119 A CB -0.997 18.032 19.000 0.049 0.000 0.810 119 A HN 0.653 nan 8.150 nan 0.000 0.448 120 W N 1.251 122.547 121.300 -0.006 0.000 2.364 120 W HA -0.131 4.524 4.660 -0.008 0.000 0.281 120 W C 0.540 177.054 176.519 -0.008 0.000 1.219 120 W CA 1.266 58.606 57.345 -0.008 0.000 1.220 120 W CB -0.504 28.952 29.460 -0.008 0.000 1.127 120 W HN 0.488 nan 8.180 nan 0.000 0.556 121 K N 1.247 121.084 120.400 -0.938 0.000 2.861 121 K HA 0.272 4.588 4.320 -0.006 0.000 0.210 121 K C 1.187 177.517 176.600 -0.449 0.000 1.112 121 K CA 0.516 56.257 56.287 -0.909 0.000 1.076 121 K CB 0.111 31.688 32.500 -1.538 0.000 0.853 121 K HN -0.019 nan 8.250 nan 0.000 0.463 122 S N -0.415 115.125 115.700 -0.267 0.000 2.496 122 S HA 0.002 4.468 4.470 -0.006 0.000 0.224 122 S C 0.493 175.029 174.600 -0.106 0.000 0.996 122 S CA 0.048 58.152 58.200 -0.159 0.000 0.927 122 S CB -0.060 63.081 63.200 -0.099 0.000 0.774 122 S HN 0.192 nan 8.310 nan 0.000 0.524 123 T N 2.524 117.020 114.554 -0.097 0.000 2.890 123 T HA 0.532 4.878 4.350 -0.006 0.000 0.295 123 T C -0.719 173.952 174.700 -0.047 0.000 0.993 123 T CA -0.558 61.510 62.100 -0.053 0.000 0.979 123 T CB 1.370 70.213 68.868 -0.043 0.000 0.967 123 T HN 0.191 nan 8.240 nan 0.000 0.441 124 L N 2.996 124.217 121.223 -0.004 0.000 2.350 124 L HA 0.709 5.045 4.340 -0.006 0.000 0.275 124 L C -0.002 176.844 176.870 -0.041 0.000 1.099 124 L CA -0.857 53.993 54.840 0.018 0.000 0.808 124 L CB 1.374 43.526 42.059 0.154 0.000 1.149 124 L HN 0.325 nan 8.230 nan 0.000 0.442 125 V N 2.388 122.153 119.914 -0.249 0.000 2.680 125 V HA 0.979 5.095 4.120 -0.006 0.000 0.309 125 V C 0.006 175.550 176.094 -0.915 0.000 1.052 125 V CA 0.144 62.133 62.300 -0.518 0.000 0.908 125 V CB 1.727 33.367 31.823 -0.304 0.000 1.001 125 V HN 0.888 nan 8.190 nan 0.000 0.431 126 G N 3.965 111.834 108.800 -1.551 0.000 2.554 126 G HA2 0.643 4.599 3.960 -0.006 0.000 0.306 126 G HA3 0.643 4.599 3.960 -0.006 0.000 0.306 126 G C -1.701 172.403 174.900 -1.326 0.000 1.320 126 G CA -0.266 43.924 45.100 -1.516 0.000 0.800 126 G HN 1.440 nan 8.290 nan 0.000 0.481 127 H N -1.374 117.302 119.070 -0.656 0.000 2.865 127 H HA 0.772 5.325 4.556 -0.006 0.000 0.362 127 H C -1.981 173.461 175.328 0.191 0.000 1.114 127 H CA -0.961 54.977 56.048 -0.183 0.000 1.208 127 H CB 2.449 32.140 29.762 -0.118 0.000 1.727 127 H HN 0.300 nan 8.280 nan 0.000 0.534 128 D N 1.876 122.535 120.400 0.432 0.000 2.646 128 D HA 0.385 5.021 4.640 -0.006 0.000 0.245 128 D C -0.615 175.787 176.300 0.170 0.000 1.099 128 D CA -0.496 53.677 54.000 0.287 0.000 0.849 128 D CB 2.409 43.414 40.800 0.343 0.000 1.448 128 D HN 0.624 nan 8.370 nan 0.000 0.489 129 T N 1.916 116.465 114.554 -0.008 0.000 2.786 129 T HA 0.472 4.818 4.350 -0.006 0.000 0.283 129 T C -0.547 174.122 174.700 -0.052 0.000 0.992 129 T CA -0.454 61.696 62.100 0.083 0.000 0.954 129 T CB 0.176 69.125 68.868 0.135 0.000 0.934 129 T HN 0.050 nan 8.240 nan 0.000 0.440 130 F N 2.558 122.666 119.950 0.263 0.000 2.436 130 F HA 0.605 5.129 4.527 -0.006 0.000 0.340 130 F C 1.169 177.257 175.800 0.479 0.000 1.113 130 F CA -0.826 57.380 58.000 0.343 0.000 1.022 130 F CB 1.569 40.734 39.000 0.275 0.000 1.128 130 F HN 0.504 nan 8.300 nan 0.000 0.466 131 T N -1.466 113.513 114.554 0.709 0.000 2.888 131 T HA 0.433 4.779 4.350 -0.006 0.000 0.288 131 T C 0.380 175.408 174.700 0.546 0.000 1.063 131 T CA -1.013 61.478 62.100 0.651 0.000 1.010 131 T CB 2.058 71.137 68.868 0.351 0.000 1.214 131 T HN 0.571 nan 8.240 nan 0.000 0.533 132 K N -0.049 120.437 120.400 0.142 0.000 2.426 132 K HA 0.264 4.580 4.320 -0.006 0.000 0.193 132 K C 1.031 177.697 176.600 0.110 0.000 1.028 132 K CA 0.110 56.335 56.287 -0.104 0.000 1.047 132 K CB 0.341 32.560 32.500 -0.468 0.000 0.821 132 K HN 0.482 nan 8.250 nan 0.000 0.513 133 V N 0.000 119.989 119.914 0.126 0.000 2.409 133 V HA 0.000 4.116 4.120 -0.006 0.000 0.244 133 V CA 0.000 62.327 62.300 0.044 0.000 1.235 133 V CB 0.000 31.834 31.823 0.019 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556