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 2qpv_1_B DATA FIRST_RESID 2 DATA SEQUENCE PVXQSRIIHL SVEKPWAEVY DFAANPGNXP RWAAGLAGGL EADGEDWIAK DATA SEQUENCE GGPLGEVRVN FAPHNEFGVI DHVVTLPDGL KVYNALRVTP NGSGTEVSFT DATA SEQUENCE LLRLEGXTDE DFEQDASAIT ADLEXLKSLL EA 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.290 177.300 -0.017 0.000 1.155 2 P CA 0.000 63.090 63.100 -0.016 0.000 0.800 2 P CB 0.000 31.690 31.700 -0.017 0.000 0.726 6 S N 0.831 116.572 115.700 0.069 0.000 2.638 6 S HA 0.892 5.362 4.470 -0.001 0.000 0.274 6 S C -1.410 173.371 174.600 0.301 0.000 1.157 6 S CA -0.963 57.361 58.200 0.207 0.000 0.826 6 S CB 2.737 66.016 63.200 0.133 0.000 1.139 6 S HN 0.621 nan 8.310 nan 0.000 0.474 7 R N 0.410 121.096 120.500 0.310 0.000 2.515 7 R HA 0.564 4.904 4.340 -0.001 0.000 0.278 7 R C -1.853 174.560 176.300 0.188 0.000 1.107 7 R CA -0.468 55.770 56.100 0.229 0.000 0.945 7 R CB 1.214 31.616 30.300 0.170 0.000 1.219 7 R HN 0.816 nan 8.270 nan 0.000 0.434 8 I N 6.301 126.970 120.570 0.165 0.000 2.307 8 I HA 0.300 4.470 4.170 -0.001 0.000 0.289 8 I C -0.017 176.248 176.117 0.246 0.000 1.021 8 I CA -0.757 60.652 61.300 0.182 0.000 1.224 8 I CB 1.124 39.193 38.000 0.115 0.000 1.376 8 I HN 0.418 nan 8.210 nan 0.000 0.470 9 I N 6.901 127.620 120.570 0.248 0.000 2.395 9 I HA 0.301 4.471 4.170 -0.001 0.000 0.289 9 I C -0.001 176.281 176.117 0.274 0.000 1.023 9 I CA -0.105 61.310 61.300 0.193 0.000 1.350 9 I CB 0.256 38.315 38.000 0.098 0.000 1.409 9 I HN 0.684 nan 8.210 nan 0.000 0.507 10 H N 4.925 124.038 119.070 0.071 0.000 3.037 10 H HA 0.824 5.380 4.556 -0.000 0.000 0.355 10 H C -1.414 173.939 175.328 0.043 0.000 1.263 10 H CA -1.058 55.032 56.048 0.070 0.000 1.129 10 H CB 1.658 31.460 29.762 0.068 0.000 1.861 10 H HN 0.367 nan 8.280 nan 0.000 0.546 11 L N -1.063 120.192 121.223 0.054 0.000 2.765 11 L HA 0.775 5.114 4.340 -0.001 0.000 0.263 11 L C -0.790 176.114 176.870 0.057 0.000 1.068 11 L CA -0.777 54.055 54.840 -0.013 0.000 0.903 11 L CB 1.367 43.398 42.059 -0.045 0.000 1.512 11 L HN 0.913 nan 8.230 nan 0.000 0.404 12 S N -0.403 115.314 115.700 0.029 0.000 2.565 12 S HA 0.938 5.407 4.470 -0.001 0.000 0.290 12 S C -0.511 174.095 174.600 0.009 0.000 1.150 12 S CA -0.631 57.591 58.200 0.037 0.000 1.058 12 S CB 1.679 64.900 63.200 0.036 0.000 1.032 12 S HN 0.723 nan 8.310 nan 0.000 0.510 13 V N 2.287 122.208 119.914 0.012 0.000 2.540 13 V HA 0.383 4.502 4.120 -0.001 0.000 0.302 13 V C -0.004 176.089 176.094 -0.003 0.000 1.035 13 V CA -0.699 61.593 62.300 -0.014 0.000 0.873 13 V CB 1.712 33.515 31.823 -0.034 0.000 0.992 13 V HN 1.031 nan 8.190 nan 0.000 0.428 14 E N 4.198 124.387 120.200 -0.018 0.000 2.325 14 E HA 0.269 4.619 4.350 -0.001 0.000 0.295 14 E C -0.486 176.104 176.600 -0.016 0.000 1.461 14 E CA -0.288 56.106 56.400 -0.010 0.000 1.698 14 E CB 0.264 29.955 29.700 -0.015 0.000 1.496 14 E HN 0.323 nan 8.360 nan 0.000 0.474 15 K N 0.871 121.268 120.400 -0.006 0.000 2.508 15 K HA 0.435 4.754 4.320 -0.001 0.000 0.260 15 K C -2.782 173.839 176.600 0.035 0.000 0.949 15 K CA -2.613 53.670 56.287 -0.008 0.000 0.834 15 K CB 1.610 34.083 32.500 -0.046 0.000 1.365 15 K HN -0.070 nan 8.250 nan 0.000 0.437 16 P HA -0.031 nan 4.420 nan 0.000 0.268 16 P C 0.443 177.832 177.300 0.148 0.000 1.208 16 P CA -0.051 63.109 63.100 0.100 0.000 0.777 16 P CB 0.408 32.152 31.700 0.073 0.000 0.875 17 W N 4.082 125.390 121.300 0.014 0.000 2.338 17 W HA -0.215 4.445 4.660 -0.001 0.000 0.304 17 W C 1.969 178.526 176.519 0.063 0.000 1.212 17 W CA 2.343 59.706 57.345 0.029 0.000 1.264 17 W CB -1.080 28.387 29.460 0.012 0.000 1.142 17 W HN 0.413 nan 8.180 nan 0.000 0.512 18 A N 0.837 123.517 122.820 -0.233 0.000 1.930 18 A HA -0.234 4.085 4.320 -0.001 0.000 0.217 18 A C 1.976 179.456 177.584 -0.173 0.000 1.175 18 A CA 1.974 53.759 52.037 -0.420 0.000 0.627 18 A CB -1.086 17.771 19.000 -0.238 0.000 0.815 18 A HN 0.658 nan 8.150 nan 0.000 0.443 19 E N -0.401 119.756 120.200 -0.073 0.000 2.371 19 E HA -0.002 4.347 4.350 -0.001 0.000 0.194 19 E C 1.409 177.999 176.600 -0.016 0.000 1.012 19 E CA 0.990 57.372 56.400 -0.030 0.000 0.860 19 E CB -0.208 29.478 29.700 -0.024 0.000 0.811 19 E HN 0.275 nan 8.360 nan 0.000 0.502 20 V N 0.678 120.577 119.914 -0.026 0.000 2.453 20 V HA -0.211 3.908 4.120 -0.001 0.000 0.247 20 V C 2.103 178.206 176.094 0.016 0.000 1.048 20 V CA 1.706 63.998 62.300 -0.014 0.000 1.049 20 V CB -0.740 31.088 31.823 0.008 0.000 0.672 20 V HN 0.355 nan 8.190 nan 0.000 0.457 21 Y N 1.382 121.586 120.300 -0.159 0.000 2.163 21 Y HA -0.191 4.358 4.550 -0.000 0.000 0.288 21 Y C 2.335 178.184 175.900 -0.086 0.000 1.136 21 Y CA 1.878 59.881 58.100 -0.162 0.000 1.147 21 Y CB -0.278 37.973 38.460 -0.348 0.000 0.987 21 Y HN 0.269 nan 8.280 nan 0.000 0.509 22 D N -0.169 120.183 120.400 -0.079 0.000 2.149 22 D HA -0.220 4.420 4.640 -0.001 0.000 0.198 22 D C 1.927 178.172 176.300 -0.092 0.000 0.990 22 D CA 1.490 55.436 54.000 -0.091 0.000 0.839 22 D CB -0.579 40.226 40.800 0.009 0.000 0.948 22 D HN 0.439 nan 8.370 nan 0.000 0.460 23 F N 1.198 121.045 119.950 -0.171 0.000 2.118 23 F HA 0.007 4.534 4.527 -0.001 0.000 0.293 23 F C 2.236 177.936 175.800 -0.167 0.000 1.102 23 F CA 1.439 59.350 58.000 -0.148 0.000 1.247 23 F CB -0.179 38.738 39.000 -0.138 0.000 1.017 23 F HN -0.076 nan 8.300 nan 0.000 0.475 24 A N -0.031 122.769 122.820 -0.034 0.000 2.067 24 A HA 0.099 4.418 4.320 -0.001 0.000 0.219 24 A C 2.090 179.572 177.584 -0.170 0.000 1.158 24 A CA 1.222 53.209 52.037 -0.082 0.000 0.661 24 A CB -1.307 17.626 19.000 -0.112 0.000 0.801 24 A HN 0.443 nan 8.150 nan 0.000 0.452 25 A N -0.516 122.047 122.820 -0.427 0.000 2.238 25 A HA 0.091 4.411 4.320 -0.001 0.000 0.208 25 A C 0.917 178.229 177.584 -0.452 0.000 1.177 25 A CA 0.028 51.710 52.037 -0.592 0.000 0.804 25 A CB -0.374 17.885 19.000 -1.236 0.000 0.823 25 A HN 0.374 nan 8.150 nan 0.000 0.482 26 N N 0.825 119.302 118.700 -0.372 0.000 2.402 26 N HA 0.218 4.957 4.740 -0.001 0.000 0.252 26 N C -2.146 173.040 175.510 -0.541 0.000 1.118 26 N CA -2.013 50.822 53.050 -0.358 0.000 0.945 26 N CB 1.235 39.520 38.487 -0.336 0.000 1.147 26 N HN -0.005 nan 8.380 nan 0.000 0.495 27 P HA 0.033 nan 4.420 nan 0.000 0.223 27 P C 1.103 177.852 177.300 -0.918 0.000 1.151 27 P CA 0.577 62.942 63.100 -1.224 0.000 0.787 27 P CB 0.186 30.556 31.700 -2.217 0.000 0.788 28 G N -1.353 107.067 108.800 -0.634 0.000 2.559 28 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.216 28 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.216 28 G C 0.867 175.603 174.900 -0.274 0.000 1.126 28 G CA 0.275 45.186 45.100 -0.315 0.000 0.778 28 G HN 0.277 nan 8.290 nan 0.000 0.543 32 R N 0.065 120.544 120.500 -0.036 0.000 2.235 32 R HA 0.054 4.394 4.340 -0.001 0.000 0.213 32 R C 1.280 177.717 176.300 0.229 0.000 1.059 32 R CA 1.726 57.900 56.100 0.123 0.000 0.997 32 R CB -0.138 30.304 30.300 0.236 0.000 0.884 32 R HN 0.558 nan 8.270 nan 0.000 0.462 33 W N -1.798 119.511 121.300 0.016 0.000 2.926 33 W HA 0.424 5.083 4.660 -0.002 0.000 0.221 33 W C -0.482 176.035 176.519 -0.004 0.000 1.030 33 W CA -0.293 57.066 57.345 0.024 0.000 1.330 33 W CB 0.098 29.600 29.460 0.070 0.000 0.787 33 W HN -0.152 nan 8.180 nan 0.000 0.736 34 A N 2.137 124.568 122.820 -0.648 0.000 2.316 34 A HA 0.611 4.930 4.320 -0.001 0.000 0.311 34 A C 1.360 178.789 177.584 -0.259 0.000 1.339 34 A CA 0.517 52.237 52.037 -0.528 0.000 0.960 34 A CB 0.771 19.303 19.000 -0.780 0.000 1.152 34 A HN 0.336 nan 8.150 nan 0.000 0.547 35 A N 3.075 125.811 122.820 -0.139 0.000 1.933 35 A HA 0.051 4.371 4.320 -0.001 0.000 0.218 35 A C 2.157 179.689 177.584 -0.086 0.000 1.175 35 A CA 2.004 53.991 52.037 -0.084 0.000 0.628 35 A CB -0.910 18.061 19.000 -0.049 0.000 0.814 35 A HN 1.293 nan 8.150 nan 0.000 0.444 36 G N -0.788 107.954 108.800 -0.097 0.000 2.501 36 G HA2 -0.038 3.922 3.960 -0.001 0.000 0.220 36 G HA3 -0.038 3.922 3.960 -0.001 0.000 0.220 36 G C 1.223 176.075 174.900 -0.081 0.000 1.114 36 G CA 0.994 46.049 45.100 -0.076 0.000 0.757 36 G HN 0.471 nan 8.290 nan 0.000 0.559 37 L N -0.241 120.909 121.223 -0.121 0.000 2.766 37 L HA 0.304 4.643 4.340 -0.001 0.000 0.242 37 L C 2.867 179.676 176.870 -0.101 0.000 1.136 37 L CA 0.317 55.086 54.840 -0.119 0.000 0.933 37 L CB 0.147 42.094 42.059 -0.187 0.000 1.241 37 L HN 0.189 nan 8.230 nan 0.000 0.522 38 A N 1.046 123.813 122.820 -0.090 0.000 1.985 38 A HA -0.257 4.063 4.320 -0.001 0.000 0.223 38 A C 2.136 179.697 177.584 -0.039 0.000 1.189 38 A CA 2.173 54.175 52.037 -0.059 0.000 0.658 38 A CB -1.021 17.955 19.000 -0.040 0.000 0.820 38 A HN 0.462 nan 8.150 nan 0.000 0.464 39 G N -1.814 106.967 108.800 -0.032 0.000 2.848 39 G HA2 0.467 4.426 3.960 -0.001 0.000 0.208 39 G HA3 0.467 4.426 3.960 -0.001 0.000 0.208 39 G C 0.808 175.702 174.900 -0.011 0.000 1.152 39 G CA 0.678 45.768 45.100 -0.017 0.000 0.789 39 G HN 1.757 nan 8.290 nan 0.000 0.531 40 G N -1.294 107.494 108.800 -0.020 0.000 2.515 40 G HA2 0.290 4.250 3.960 -0.001 0.000 0.686 40 G HA3 0.290 4.250 3.960 -0.001 0.000 0.686 40 G C -1.569 173.339 174.900 0.013 0.000 1.274 40 G CA -0.444 44.654 45.100 -0.004 0.000 0.874 40 G HN 1.016 nan 8.290 nan 0.000 0.631 41 L N 0.091 121.345 121.223 0.053 0.000 2.580 41 L HA 0.747 5.086 4.340 -0.001 0.000 0.266 41 L C -0.638 176.405 176.870 0.289 0.000 0.955 41 L CA -0.512 54.410 54.840 0.137 0.000 0.886 41 L CB 1.889 43.984 42.059 0.061 0.000 1.263 41 L HN 0.698 nan 8.230 nan 0.000 0.406 42 E N 3.495 123.855 120.200 0.268 0.000 2.175 42 E HA 0.725 5.075 4.350 -0.001 0.000 0.278 42 E C -0.239 176.424 176.600 0.105 0.000 0.969 42 E CA -0.468 56.048 56.400 0.193 0.000 0.796 42 E CB 1.617 31.358 29.700 0.068 0.000 1.104 42 E HN 0.739 nan 8.360 nan 0.000 0.395 43 A N 3.023 125.685 122.820 -0.263 0.000 2.511 43 A HA 0.262 4.581 4.320 -0.001 0.000 0.242 43 A C -0.320 177.002 177.584 -0.437 0.000 1.069 43 A CA 0.199 51.692 52.037 -0.907 0.000 0.763 43 A CB 0.075 18.470 19.000 -1.008 0.000 1.001 43 A HN 0.660 nan 8.150 nan 0.000 0.498 44 D N 0.967 121.112 120.400 -0.425 0.000 2.319 44 D HA 0.434 5.074 4.640 -0.001 0.000 0.237 44 D C 0.431 176.623 176.300 -0.180 0.000 1.353 44 D CA 0.801 54.673 54.000 -0.213 0.000 0.992 44 D CB 0.071 40.805 40.800 -0.111 0.000 1.368 44 D HN 1.357 nan 8.370 nan 0.000 0.564 45 G N 3.371 112.078 108.800 -0.155 0.000 2.198 45 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.260 45 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.260 45 G C 0.528 175.371 174.900 -0.095 0.000 1.025 45 G CA 0.541 45.581 45.100 -0.101 0.000 0.769 45 G HN 0.702 nan 8.290 nan 0.000 0.507 46 E N -1.839 118.269 120.200 -0.153 0.000 3.547 46 E HA -0.157 4.193 4.350 -0.001 0.000 0.309 46 E C -0.028 176.531 176.600 -0.067 0.000 0.855 46 E CA 1.428 57.764 56.400 -0.107 0.000 1.122 46 E CB -1.069 28.618 29.700 -0.021 0.000 1.569 46 E HN 0.693 nan 8.360 nan 0.000 0.429 47 D N -1.361 118.951 120.400 -0.147 0.000 2.585 47 D HA 0.578 5.217 4.640 -0.001 0.000 0.254 47 D C -0.317 175.838 176.300 -0.241 0.000 1.067 47 D CA -0.310 53.675 54.000 -0.025 0.000 1.090 47 D CB 0.602 41.430 40.800 0.047 0.000 1.408 47 D HN -0.075 nan 8.370 nan 0.000 0.554 48 W N 0.507 121.872 121.300 0.108 0.000 2.761 48 W HA 0.636 5.296 4.660 -0.001 0.000 0.340 48 W C -0.420 176.130 176.519 0.053 0.000 1.072 48 W CA -0.762 56.644 57.345 0.102 0.000 1.215 48 W CB 1.377 30.958 29.460 0.202 0.000 1.420 48 W HN 0.066 nan 8.180 nan 0.000 0.519 49 I N 2.452 123.161 120.570 0.231 0.000 2.498 49 I HA 0.772 4.941 4.170 -0.001 0.000 0.290 49 I C -0.784 175.412 176.117 0.131 0.000 1.032 49 I CA -0.825 60.556 61.300 0.134 0.000 1.073 49 I CB 1.245 39.285 38.000 0.066 0.000 1.251 49 I HN 0.526 nan 8.210 nan 0.000 0.426 50 A N 7.924 130.798 122.820 0.091 0.000 2.271 50 A HA 0.679 4.999 4.320 -0.001 0.000 0.317 50 A C -0.884 176.722 177.584 0.037 0.000 1.245 50 A CA -0.593 51.479 52.037 0.058 0.000 0.857 50 A CB 0.615 19.635 19.000 0.033 0.000 1.175 50 A HN 0.725 nan 8.150 nan 0.000 0.512 51 K N 1.535 121.953 120.400 0.030 0.000 2.328 51 K HA 0.715 5.034 4.320 -0.001 0.000 0.246 51 K C 0.579 177.187 176.600 0.012 0.000 0.955 51 K CA -0.486 55.813 56.287 0.019 0.000 0.817 51 K CB 2.419 34.930 32.500 0.019 0.000 1.208 51 K HN 0.638 nan 8.250 nan 0.000 0.432 52 G N -0.089 108.716 108.800 0.008 0.000 2.467 52 G HA2 0.474 4.433 3.960 -0.001 0.000 0.178 52 G HA3 0.474 4.433 3.960 -0.001 0.000 0.178 52 G C 0.522 175.425 174.900 0.005 0.000 1.461 52 G CA 0.481 45.586 45.100 0.008 0.000 0.675 52 G HN 0.919 nan 8.290 nan 0.000 0.659 53 G N 0.936 109.738 108.800 0.003 0.000 2.527 53 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.262 53 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.262 53 G C -0.286 174.615 174.900 0.002 0.000 1.153 53 G CA 0.997 46.097 45.100 0.001 0.000 0.954 53 G HN 0.796 nan 8.290 nan 0.000 0.552 54 P HA 0.167 nan 4.420 nan 0.000 0.215 54 P C 2.057 179.360 177.300 0.005 0.000 1.157 54 P CA 1.291 64.393 63.100 0.003 0.000 0.856 54 P CB -0.102 31.599 31.700 0.002 0.000 0.786 55 L N -1.176 120.050 121.223 0.005 0.000 2.599 55 L HA 0.143 4.482 4.340 -0.001 0.000 0.230 55 L C 2.018 178.893 176.870 0.008 0.000 1.141 55 L CA 0.590 55.434 54.840 0.007 0.000 0.877 55 L CB -0.889 41.176 42.059 0.009 0.000 1.009 55 L HN 0.168 nan 8.230 nan 0.000 0.447 56 G N 0.837 109.641 108.800 0.007 0.000 3.781 56 G HA2 -0.383 3.576 3.960 -0.001 0.000 0.224 56 G HA3 -0.383 3.576 3.960 -0.001 0.000 0.224 56 G C 0.398 175.305 174.900 0.011 0.000 1.335 56 G CA 0.851 45.956 45.100 0.008 0.000 1.052 56 G HN 0.454 nan 8.290 nan 0.000 0.598 57 E N -0.556 119.651 120.200 0.013 0.000 2.388 57 E HA 0.541 4.890 4.350 -0.001 0.000 0.289 57 E C -1.937 174.675 176.600 0.020 0.000 0.944 57 E CA -0.445 55.966 56.400 0.017 0.000 0.792 57 E CB 1.754 31.464 29.700 0.016 0.000 1.239 57 E HN 0.604 nan 8.360 nan 0.000 0.412 58 V N 4.241 124.170 119.914 0.026 0.000 2.760 58 V HA 0.543 4.662 4.120 -0.001 0.000 0.309 58 V C -0.390 175.728 176.094 0.041 0.000 1.077 58 V CA -0.724 61.593 62.300 0.028 0.000 0.910 58 V CB 2.124 33.960 31.823 0.023 0.000 1.008 58 V HN 0.605 nan 8.190 nan 0.000 0.424 59 R N 2.493 123.017 120.500 0.039 0.000 2.474 59 R HA 0.824 5.164 4.340 -0.001 0.000 0.295 59 R C -1.377 174.948 176.300 0.042 0.000 0.980 59 R CA -0.587 55.546 56.100 0.055 0.000 0.934 59 R CB 2.070 32.398 30.300 0.046 0.000 1.101 59 R HN 0.497 nan 8.270 nan 0.000 0.469 60 V N 2.134 122.089 119.914 0.068 0.000 2.588 60 V HA 0.310 4.430 4.120 -0.001 0.000 0.304 60 V C -0.774 175.312 176.094 -0.012 0.000 1.042 60 V CA -1.018 61.249 62.300 -0.055 0.000 0.877 60 V CB 1.808 33.516 31.823 -0.193 0.000 0.996 60 V HN 0.686 nan 8.190 nan 0.000 0.425 61 N N 2.953 121.581 118.700 -0.120 0.000 2.407 61 N HA 0.631 5.370 4.740 -0.001 0.000 0.277 61 N C -1.300 174.144 175.510 -0.109 0.000 0.995 61 N CA -0.345 52.715 53.050 0.017 0.000 0.903 61 N CB 0.971 39.495 38.487 0.062 0.000 1.218 61 N HN 0.431 nan 8.380 nan 0.000 0.487 62 F N 1.486 121.562 119.950 0.210 0.000 2.432 62 F HA 0.637 5.163 4.527 -0.001 0.000 0.329 62 F C 1.154 177.049 175.800 0.157 0.000 1.076 62 F CA -1.013 57.085 58.000 0.163 0.000 1.018 62 F CB 1.183 40.236 39.000 0.088 0.000 1.201 62 F HN 0.441 nan 8.300 nan 0.000 0.489 63 A N 3.241 126.259 122.820 0.330 0.000 2.531 63 A HA 0.305 4.625 4.320 -0.001 0.000 0.236 63 A C -2.123 175.608 177.584 0.244 0.000 1.062 63 A CA -1.054 51.132 52.037 0.249 0.000 0.760 63 A CB -0.894 18.240 19.000 0.224 0.000 0.995 63 A HN 0.472 nan 8.150 nan 0.000 0.501 64 P HA 0.023 nan 4.420 nan 0.000 0.269 64 P C -0.397 177.047 177.300 0.239 0.000 1.215 64 P CA 0.050 63.291 63.100 0.234 0.000 0.780 64 P CB 0.206 32.024 31.700 0.197 0.000 0.898 65 H N 2.106 121.291 119.070 0.192 0.000 3.046 65 H HA 0.034 4.589 4.556 -0.001 0.000 0.303 65 H C 0.797 176.255 175.328 0.217 0.000 1.002 65 H CA 0.804 56.996 56.048 0.239 0.000 1.460 65 H CB 0.174 30.041 29.762 0.175 0.000 1.493 65 H HN 0.566 nan 8.280 nan 0.000 0.559 66 N N 1.041 119.908 118.700 0.278 0.000 2.701 66 N HA 0.146 4.886 4.740 -0.001 0.000 0.290 66 N C -0.227 175.251 175.510 -0.053 0.000 1.338 66 N CA -0.870 52.279 53.050 0.166 0.000 0.799 66 N CB 1.156 39.809 38.487 0.276 0.000 1.491 66 N HN 0.360 nan 8.380 nan 0.000 0.540 67 E N -1.139 118.983 120.200 -0.131 0.000 2.463 67 E HA 0.187 4.537 4.350 -0.001 0.000 0.193 67 E C -0.501 175.888 176.600 -0.352 0.000 1.041 67 E CA 0.077 56.283 56.400 -0.325 0.000 0.879 67 E CB -0.139 29.327 29.700 -0.390 0.000 0.997 67 E HN 0.492 nan 8.360 nan 0.000 0.478 68 F N -0.012 119.957 119.950 0.031 0.000 2.653 68 F HA 0.315 4.841 4.527 -0.001 0.000 0.304 68 F C 1.597 177.501 175.800 0.173 0.000 1.092 68 F CA -0.079 57.993 58.000 0.119 0.000 1.279 68 F CB 0.865 39.905 39.000 0.065 0.000 1.044 68 F HN 0.070 nan 8.300 nan 0.000 0.564 69 G N 0.952 109.819 108.800 0.112 0.000 2.168 69 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.257 69 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.257 69 G C 0.083 175.162 174.900 0.299 0.000 0.997 69 G CA 0.236 45.413 45.100 0.128 0.000 0.708 69 G HN 0.174 nan 8.290 nan 0.000 0.520 70 V N 0.931 121.009 119.914 0.273 0.000 2.455 70 V HA 0.462 4.581 4.120 -0.001 0.000 0.273 70 V C 1.169 177.457 176.094 0.324 0.000 1.045 70 V CA 0.330 62.795 62.300 0.276 0.000 0.976 70 V CB 1.279 33.234 31.823 0.220 0.000 0.993 70 V HN 0.331 nan 8.190 nan 0.000 0.475 71 I N 2.466 123.204 120.570 0.280 0.000 3.491 71 I HA 0.250 4.419 4.170 -0.001 0.000 0.332 71 I C -0.041 176.272 176.117 0.325 0.000 1.565 71 I CA -0.498 60.970 61.300 0.280 0.000 1.050 71 I CB 0.297 38.447 38.000 0.249 0.000 1.348 71 I HN 0.461 nan 8.210 nan 0.000 0.506 72 D N 3.797 124.312 120.400 0.192 0.000 2.601 72 D HA -0.011 4.629 4.640 -0.001 0.000 0.229 72 D C 0.234 176.602 176.300 0.113 0.000 1.140 72 D CA 1.234 55.247 54.000 0.022 0.000 0.862 72 D CB 0.383 41.219 40.800 0.060 0.000 1.192 72 D HN 0.398 nan 8.370 nan 0.000 0.480 73 H N -1.798 117.146 119.070 -0.210 0.000 2.930 73 H HA 0.566 5.121 4.556 -0.000 0.000 0.371 73 H C -1.326 173.855 175.328 -0.246 0.000 1.169 73 H CA -1.101 54.770 56.048 -0.296 0.000 1.157 73 H CB 0.217 29.602 29.762 -0.629 0.000 1.789 73 H HN 0.047 nan 8.280 nan 0.000 0.547 74 V N 2.511 122.369 119.914 -0.095 0.000 2.398 74 V HA 0.229 4.348 4.120 -0.001 0.000 0.286 74 V C 0.133 176.204 176.094 -0.039 0.000 1.026 74 V CA -0.789 61.490 62.300 -0.034 0.000 0.868 74 V CB 1.430 33.286 31.823 0.055 0.000 0.982 74 V HN 0.559 nan 8.190 nan 0.000 0.443 75 V N 4.078 123.983 119.914 -0.016 0.000 2.394 75 V HA 0.388 4.507 4.120 -0.001 0.000 0.282 75 V C 0.369 176.473 176.094 0.017 0.000 1.031 75 V CA -0.343 61.962 62.300 0.007 0.000 0.881 75 V CB 1.830 33.673 31.823 0.032 0.000 0.982 75 V HN 0.922 nan 8.190 nan 0.000 0.451 76 T N 6.682 121.247 114.554 0.019 0.000 2.853 76 T HA 0.507 4.856 4.350 -0.001 0.000 0.317 76 T C 0.059 174.773 174.700 0.022 0.000 1.059 76 T CA -0.313 61.800 62.100 0.022 0.000 0.954 76 T CB 0.180 69.061 68.868 0.022 0.000 0.994 76 T HN 0.354 nan 8.240 nan 0.000 0.479 77 L N 5.023 126.259 121.223 0.022 0.000 2.483 77 L HA 0.179 4.519 4.340 -0.001 0.000 0.275 77 L C -0.770 176.111 176.870 0.018 0.000 1.220 77 L CA -1.754 53.099 54.840 0.021 0.000 0.833 77 L CB 0.236 42.308 42.059 0.022 0.000 1.102 77 L HN 0.332 nan 8.230 nan 0.000 0.490 78 P HA -0.153 nan 4.420 nan 0.000 0.228 78 P C 0.472 177.779 177.300 0.012 0.000 1.151 78 P CA 1.031 64.139 63.100 0.014 0.000 0.770 78 P CB -0.023 31.685 31.700 0.012 0.000 0.786 79 D N -1.390 119.018 120.400 0.013 0.000 2.339 79 D HA 0.073 4.713 4.640 -0.001 0.000 0.217 79 D C 1.424 177.731 176.300 0.011 0.000 1.050 79 D CA 0.527 54.533 54.000 0.011 0.000 0.856 79 D CB -0.632 40.175 40.800 0.011 0.000 0.922 79 D HN 0.226 nan 8.370 nan 0.000 0.518 80 G N 0.355 109.163 108.800 0.013 0.000 2.175 80 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.244 80 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.244 80 G C -0.049 174.859 174.900 0.015 0.000 0.982 80 G CA 0.093 45.201 45.100 0.013 0.000 0.641 80 G HN 0.454 nan 8.290 nan 0.000 0.527 81 L N 1.746 122.979 121.223 0.016 0.000 2.462 81 L HA 0.499 4.838 4.340 -0.001 0.000 0.272 81 L C 0.570 177.454 176.870 0.022 0.000 1.166 81 L CA 0.129 54.980 54.840 0.018 0.000 0.880 81 L CB 0.371 42.442 42.059 0.020 0.000 1.142 81 L HN 0.151 nan 8.230 nan 0.000 0.473 82 K N 4.847 125.261 120.400 0.024 0.000 2.234 82 K HA 0.440 4.760 4.320 -0.001 0.000 0.277 82 K C -1.212 175.413 176.600 0.041 0.000 1.038 82 K CA -0.655 55.650 56.287 0.030 0.000 0.888 82 K CB 1.612 34.130 32.500 0.029 0.000 1.091 82 K HN 0.392 nan 8.250 nan 0.000 0.467 83 V N 4.527 124.466 119.914 0.042 0.000 2.378 83 V HA 0.121 4.241 4.120 -0.001 0.000 0.288 83 V C -0.920 175.191 176.094 0.029 0.000 1.016 83 V CA -0.955 61.372 62.300 0.045 0.000 0.840 83 V CB 0.680 32.525 31.823 0.037 0.000 0.994 83 V HN 0.613 nan 8.190 nan 0.000 0.431 84 Y N 5.367 125.619 120.300 -0.080 0.000 2.350 84 Y HA 0.435 4.985 4.550 -0.000 0.000 0.340 84 Y C 0.256 176.022 175.900 -0.223 0.000 1.006 84 Y CA -0.424 57.593 58.100 -0.139 0.000 1.166 84 Y CB 0.815 39.213 38.460 -0.103 0.000 1.168 84 Y HN 0.709 nan 8.280 nan 0.000 0.502 85 N N 5.039 123.113 118.700 -1.045 0.000 2.476 85 N HA 0.574 5.313 4.740 -0.001 0.000 0.257 85 N C -1.262 173.425 175.510 -1.372 0.000 0.970 85 N CA -0.672 51.677 53.050 -1.167 0.000 0.938 85 N CB 1.302 39.108 38.487 -1.135 0.000 1.144 85 N HN 0.715 nan 8.380 nan 0.000 0.500 86 A N 2.487 124.630 122.820 -1.129 0.000 2.320 86 A HA 0.514 4.833 4.320 -0.001 0.000 0.287 86 A C -0.697 176.577 177.584 -0.517 0.000 1.181 86 A CA -0.182 51.459 52.037 -0.661 0.000 0.831 86 A CB 0.099 18.941 19.000 -0.263 0.000 1.102 86 A HN 0.600 nan 8.150 nan 0.000 0.513 87 L N 2.797 123.880 121.223 -0.233 0.000 2.438 87 L HA 0.783 5.122 4.340 -0.001 0.000 0.270 87 L C -0.502 176.444 176.870 0.126 0.000 0.972 87 L CA -0.211 54.634 54.840 0.008 0.000 0.831 87 L CB 1.725 43.908 42.059 0.207 0.000 1.273 87 L HN 0.842 nan 8.230 nan 0.000 0.405 88 R N 3.354 123.948 120.500 0.157 0.000 2.668 88 R HA 0.856 5.195 4.340 -0.001 0.000 0.272 88 R C -2.069 174.362 176.300 0.217 0.000 1.019 88 R CA -0.695 55.520 56.100 0.191 0.000 0.894 88 R CB 2.370 32.757 30.300 0.144 0.000 1.228 88 R HN 0.498 nan 8.270 nan 0.000 0.460 89 V N 2.605 122.693 119.914 0.289 0.000 2.540 89 V HA 0.576 4.695 4.120 -0.001 0.000 0.302 89 V C -0.587 175.764 176.094 0.429 0.000 1.035 89 V CA -0.335 62.165 62.300 0.334 0.000 0.873 89 V CB 2.006 34.036 31.823 0.344 0.000 0.992 89 V HN 0.987 nan 8.190 nan 0.000 0.428 90 T N 3.543 118.255 114.554 0.264 0.000 2.900 90 T HA 0.643 4.993 4.350 -0.001 0.000 0.303 90 T C -3.190 171.442 174.700 -0.113 0.000 1.142 90 T CA -2.264 59.814 62.100 -0.037 0.000 1.007 90 T CB 2.407 71.238 68.868 -0.061 0.000 1.156 90 T HN 0.394 nan 8.240 nan 0.000 0.490 91 P HA 0.224 nan 4.420 nan 0.000 0.268 91 P C -0.842 176.408 177.300 -0.083 0.000 1.204 91 P CA -0.110 62.874 63.100 -0.193 0.000 0.768 91 P CB 0.272 31.786 31.700 -0.310 0.000 0.842 92 N N 2.069 120.760 118.700 -0.014 0.000 2.648 92 N HA 0.319 5.058 4.740 -0.001 0.000 0.261 92 N C 0.693 176.205 175.510 0.004 0.000 1.138 92 N CA 0.382 53.430 53.050 -0.003 0.000 0.804 92 N CB 0.371 38.872 38.487 0.023 0.000 1.237 92 N HN 0.697 nan 8.380 nan 0.000 0.532 93 G N 2.375 111.169 108.800 -0.009 0.000 2.611 93 G HA2 -0.365 3.595 3.960 -0.001 0.000 0.301 93 G HA3 -0.365 3.595 3.960 -0.001 0.000 0.301 93 G C 0.837 175.742 174.900 0.008 0.000 1.233 93 G CA 0.785 45.883 45.100 -0.003 0.000 0.993 93 G HN 1.152 nan 8.290 nan 0.000 0.553 94 S N 0.776 116.486 115.700 0.017 0.000 2.603 94 S HA 0.499 4.969 4.470 -0.001 0.000 0.220 94 S C 1.215 175.841 174.600 0.044 0.000 0.967 94 S CA 1.087 59.304 58.200 0.029 0.000 0.920 94 S CB 0.105 63.318 63.200 0.020 0.000 0.773 94 S HN 1.885 nan 8.310 nan 0.000 0.529 95 G N -0.046 108.780 108.800 0.043 0.000 3.122 95 G HA2 0.645 4.604 3.960 -0.001 0.000 0.180 95 G HA3 0.645 4.604 3.960 -0.001 0.000 0.180 95 G C -1.226 173.724 174.900 0.084 0.000 1.279 95 G CA -0.633 44.500 45.100 0.055 0.000 0.987 95 G HN 0.263 nan 8.290 nan 0.000 0.589 96 T N 0.052 114.657 114.554 0.084 0.000 2.952 96 T HA 0.509 4.858 4.350 -0.001 0.000 0.305 96 T C -1.370 173.387 174.700 0.096 0.000 1.064 96 T CA -0.345 61.830 62.100 0.124 0.000 1.008 96 T CB 2.252 71.213 68.868 0.156 0.000 1.078 96 T HN 0.417 nan 8.240 nan 0.000 0.459 97 E N 1.753 122.015 120.200 0.103 0.000 2.175 97 E HA 0.581 4.931 4.350 -0.001 0.000 0.278 97 E C -1.210 175.470 176.600 0.134 0.000 0.969 97 E CA -0.515 55.951 56.400 0.110 0.000 0.796 97 E CB 1.033 30.787 29.700 0.089 0.000 1.104 97 E HN 0.333 nan 8.360 nan 0.000 0.395 98 V N 4.082 124.079 119.914 0.138 0.000 2.417 98 V HA 0.587 4.706 4.120 -0.001 0.000 0.291 98 V C -0.501 175.707 176.094 0.190 0.000 1.024 98 V CA -0.532 61.854 62.300 0.145 0.000 0.861 98 V CB 1.390 33.265 31.823 0.087 0.000 0.985 98 V HN 0.773 nan 8.190 nan 0.000 0.436 99 S N 4.913 120.732 115.700 0.199 0.000 2.541 99 S HA 0.807 5.277 4.470 -0.001 0.000 0.280 99 S C -1.255 173.499 174.600 0.257 0.000 1.112 99 S CA -0.617 57.719 58.200 0.228 0.000 0.925 99 S CB 2.000 65.288 63.200 0.147 0.000 1.067 99 S HN 0.581 nan 8.310 nan 0.000 0.479 100 F N 1.818 121.836 119.950 0.112 0.000 2.518 100 F HA 0.538 5.065 4.527 -0.000 0.000 0.323 100 F C -0.391 175.444 175.800 0.058 0.000 1.129 100 F CA -0.296 57.754 58.000 0.084 0.000 0.920 100 F CB 2.041 41.103 39.000 0.103 0.000 1.160 100 F HN 0.654 nan 8.300 nan 0.000 0.440 101 T N 7.695 122.130 114.554 -0.200 0.000 2.794 101 T HA 0.252 4.601 4.350 -0.001 0.000 0.304 101 T C -0.584 174.103 174.700 -0.021 0.000 0.973 101 T CA -0.240 61.825 62.100 -0.059 0.000 0.972 101 T CB 0.198 69.013 68.868 -0.089 0.000 0.952 101 T HN 0.415 nan 8.240 nan 0.000 0.509 102 L N 6.062 127.456 121.223 0.285 0.000 2.278 102 L HA 0.450 4.789 4.340 -0.001 0.000 0.287 102 L C -0.729 176.332 176.870 0.319 0.000 1.072 102 L CA -0.187 54.877 54.840 0.374 0.000 0.819 102 L CB 0.025 42.277 42.059 0.322 0.000 1.176 102 L HN 0.538 nan 8.230 nan 0.000 0.435 103 L N 5.480 126.855 121.223 0.253 0.000 2.295 103 L HA 0.516 4.855 4.340 -0.001 0.000 0.285 103 L C 0.294 177.284 176.870 0.199 0.000 1.035 103 L CA -0.678 54.276 54.840 0.189 0.000 0.806 103 L CB 1.298 43.423 42.059 0.110 0.000 1.214 103 L HN 0.593 nan 8.230 nan 0.000 0.426 104 R N 3.980 124.509 120.500 0.047 0.000 2.242 104 R HA 0.404 4.744 4.340 -0.001 0.000 0.334 104 R C -0.754 175.503 176.300 -0.071 0.000 1.071 104 R CA -0.473 55.543 56.100 -0.139 0.000 0.922 104 R CB 0.282 30.155 30.300 -0.712 0.000 1.023 104 R HN 0.562 nan 8.270 nan 0.000 0.458 105 L N 3.696 124.921 121.223 0.003 0.000 2.452 105 L HA 0.135 4.474 4.340 -0.001 0.000 0.267 105 L C 0.438 177.296 176.870 -0.019 0.000 1.188 105 L CA -0.248 54.595 54.840 0.006 0.000 0.821 105 L CB 0.703 42.783 42.059 0.035 0.000 1.102 105 L HN 0.590 nan 8.230 nan 0.000 0.470 106 E N 1.833 122.024 120.200 -0.016 0.000 2.415 106 E HA 0.349 4.699 4.350 -0.001 0.000 0.260 106 E C 0.586 177.181 176.600 -0.007 0.000 1.016 106 E CA 0.404 56.793 56.400 -0.018 0.000 0.924 106 E CB 0.171 29.863 29.700 -0.013 0.000 0.961 106 E HN 0.790 nan 8.360 nan 0.000 0.459 110 D N 0.370 120.817 120.400 0.078 0.000 2.158 110 D HA -0.102 4.537 4.640 -0.001 0.000 0.197 110 D C 1.641 178.022 176.300 0.135 0.000 0.995 110 D CA 1.756 55.829 54.000 0.122 0.000 0.846 110 D CB 0.081 40.930 40.800 0.082 0.000 0.941 110 D HN 0.718 nan 8.370 nan 0.000 0.456 111 E N -0.081 120.171 120.200 0.087 0.000 2.216 111 E HA -0.129 4.220 4.350 -0.001 0.000 0.192 111 E C 0.958 177.599 176.600 0.067 0.000 0.988 111 E CA 0.551 56.989 56.400 0.063 0.000 0.834 111 E CB 0.269 29.992 29.700 0.040 0.000 0.772 111 E HN 0.194 nan 8.360 nan 0.000 0.479 112 D N 0.045 120.501 120.400 0.093 0.000 2.103 112 D HA -0.122 4.518 4.640 -0.001 0.000 0.199 112 D C 1.589 177.974 176.300 0.141 0.000 0.978 112 D CA 0.555 54.611 54.000 0.094 0.000 0.829 112 D CB -0.366 40.490 40.800 0.094 0.000 0.981 112 D HN 0.151 nan 8.370 nan 0.000 0.464 113 F N 1.957 121.915 119.950 0.014 0.000 2.095 113 F HA -0.184 4.343 4.527 -0.000 0.000 0.298 113 F C 2.328 178.137 175.800 0.015 0.000 1.104 113 F CA 1.413 59.424 58.000 0.019 0.000 1.232 113 F CB -0.203 38.811 39.000 0.023 0.000 0.987 113 F HN -0.162 nan 8.300 nan 0.000 0.475 114 E N 0.134 120.329 120.200 -0.008 0.000 2.051 114 E HA -0.245 4.105 4.350 -0.001 0.000 0.192 114 E C 2.176 178.710 176.600 -0.110 0.000 0.991 114 E CA 1.509 57.847 56.400 -0.102 0.000 0.799 114 E CB -0.388 29.305 29.700 -0.012 0.000 0.748 114 E HN 0.394 nan 8.360 nan 0.000 0.449 115 Q N 0.354 120.123 119.800 -0.052 0.000 2.124 115 Q HA -0.132 4.208 4.340 -0.001 0.000 0.202 115 Q C 1.743 177.697 176.000 -0.077 0.000 0.977 115 Q CA 1.648 57.422 55.803 -0.049 0.000 0.850 115 Q CB -0.257 28.471 28.738 -0.016 0.000 0.901 115 Q HN 0.344 nan 8.270 nan 0.000 0.429 116 D N -0.953 119.395 120.400 -0.087 0.000 2.084 116 D HA -0.137 4.503 4.640 -0.001 0.000 0.194 116 D C 1.602 177.790 176.300 -0.188 0.000 0.990 116 D CA 1.363 55.299 54.000 -0.107 0.000 0.826 116 D CB 0.077 40.845 40.800 -0.052 0.000 0.971 116 D HN 0.286 nan 8.370 nan 0.000 0.453 117 A N 0.281 122.933 122.820 -0.279 0.000 1.908 117 A HA -0.174 4.146 4.320 -0.001 0.000 0.218 117 A C 2.397 179.873 177.584 -0.180 0.000 1.181 117 A CA 2.207 54.080 52.037 -0.272 0.000 0.627 117 A CB -0.807 17.981 19.000 -0.354 0.000 0.818 117 A HN 0.273 nan 8.150 nan 0.000 0.445 118 S N -0.801 114.812 115.700 -0.145 0.000 2.382 118 S HA -0.011 4.459 4.470 -0.001 0.000 0.228 118 S C 2.088 176.633 174.600 -0.092 0.000 1.027 118 S CA 1.472 59.612 58.200 -0.100 0.000 0.991 118 S CB -0.369 62.786 63.200 -0.075 0.000 0.823 118 S HN 0.789 nan 8.310 nan 0.000 0.469 119 A N 0.629 123.387 122.820 -0.104 0.000 1.970 119 A HA 0.169 4.488 4.320 -0.001 0.000 0.216 119 A C 1.998 179.506 177.584 -0.126 0.000 1.170 119 A CA 0.799 52.779 52.037 -0.096 0.000 0.645 119 A CB -0.507 18.439 19.000 -0.089 0.000 0.816 119 A HN 0.571 nan 8.150 nan 0.000 0.447 120 I N -0.284 120.168 120.570 -0.197 0.000 2.202 120 I HA -0.218 3.952 4.170 -0.001 0.000 0.242 120 I C 2.597 178.629 176.117 -0.142 0.000 1.091 120 I CA 1.729 62.860 61.300 -0.281 0.000 1.368 120 I CB -0.630 37.053 38.000 -0.529 0.000 1.058 120 I HN 0.226 nan 8.210 nan 0.000 0.410 121 T N 0.868 115.355 114.554 -0.111 0.000 2.653 121 T HA -0.298 4.052 4.350 -0.001 0.000 0.268 121 T C 1.976 176.659 174.700 -0.028 0.000 1.035 121 T CA 1.830 63.893 62.100 -0.061 0.000 1.154 121 T CB -0.482 68.346 68.868 -0.067 0.000 0.862 121 T HN 0.515 nan 8.240 nan 0.000 0.441 122 A N 1.364 124.168 122.820 -0.027 0.000 2.015 122 A HA -0.090 4.230 4.320 -0.001 0.000 0.219 122 A C 2.066 179.679 177.584 0.048 0.000 1.163 122 A CA 1.485 53.522 52.037 0.000 0.000 0.646 122 A CB -0.446 18.548 19.000 -0.010 0.000 0.806 122 A HN 0.344 nan 8.150 nan 0.000 0.448 123 D N 0.144 120.585 120.400 0.067 0.000 2.117 123 D HA -0.072 4.567 4.640 -0.001 0.000 0.198 123 D C 1.929 178.417 176.300 0.313 0.000 0.982 123 D CA 0.924 55.048 54.000 0.207 0.000 0.828 123 D CB -0.244 40.650 40.800 0.156 0.000 0.967 123 D HN 0.449 nan 8.370 nan 0.000 0.464 124 L N 0.599 121.922 121.223 0.165 0.000 2.109 124 L HA -0.029 4.310 4.340 -0.001 0.000 0.207 124 L C 1.280 178.155 176.870 0.009 0.000 1.086 124 L CA 0.742 55.626 54.840 0.073 0.000 0.760 124 L CB -0.347 41.745 42.059 0.055 0.000 0.910 124 L HN 0.005 nan 8.230 nan 0.000 0.437 128 K N 0.062 120.373 120.400 -0.149 0.000 2.031 128 K HA -0.003 4.316 4.320 -0.001 0.000 0.205 128 K C 1.562 178.093 176.600 -0.115 0.000 1.049 128 K CA 1.688 57.900 56.287 -0.124 0.000 0.939 128 K CB 0.021 32.475 32.500 -0.077 0.000 0.717 128 K HN 0.410 nan 8.250 nan 0.000 0.438 129 S N 1.425 117.075 115.700 -0.083 0.000 2.368 129 S HA -0.128 4.342 4.470 -0.001 0.000 0.225 129 S C 1.772 176.313 174.600 -0.099 0.000 1.030 129 S CA 0.884 59.042 58.200 -0.070 0.000 0.999 129 S CB -0.249 62.930 63.200 -0.035 0.000 0.844 129 S HN 0.186 nan 8.310 nan 0.000 0.459 130 L N 1.394 122.544 121.223 -0.123 0.000 2.017 130 L HA 0.041 4.381 4.340 -0.001 0.000 0.208 130 L C 2.049 178.731 176.870 -0.313 0.000 1.073 130 L CA 1.559 56.291 54.840 -0.178 0.000 0.745 130 L CB -0.748 41.220 42.059 -0.151 0.000 0.894 130 L HN 0.278 nan 8.230 nan 0.000 0.432 131 L N -1.358 119.645 121.223 -0.367 0.000 2.156 131 L HA -0.144 4.196 4.340 -0.001 0.000 0.208 131 L C 2.240 178.977 176.870 -0.223 0.000 1.095 131 L CA 0.949 55.559 54.840 -0.384 0.000 0.770 131 L CB -0.219 41.620 42.059 -0.366 0.000 0.914 131 L HN 0.304 nan 8.230 nan 0.000 0.439 132 E N -0.204 119.899 120.200 -0.161 0.000 2.385 132 E HA 0.076 4.426 4.350 -0.001 0.000 0.194 132 E C 1.028 177.575 176.600 -0.087 0.000 1.013 132 E CA 0.174 56.511 56.400 -0.106 0.000 0.866 132 E CB 0.198 29.850 29.700 -0.080 0.000 0.832 132 E HN 0.441 nan 8.360 nan 0.000 0.500 133 A N 0.000 122.763 122.820 -0.095 0.000 2.254 133 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 133 A CA 0.000 51.995 52.037 -0.070 0.000 0.836 133 A CB 0.000 18.961 19.000 -0.064 0.000 0.831 133 A HN 0.000 nan 8.150 nan 0.000 0.486