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 2nwu_1_B DATA FIRST_RESID 2 DATA SEQUENCE DKVXVVAEVR PSEDVNKVLS AISNFFDFEK XNTRKEGIID ILVLEARTLK DATA SEQUENCE SLLKFHRVLR NERILDSARK YLXKGIEGNT IAFXIHKQAA AVGVLSFVXX DATA SEQUENCE XXXXXXXAIK FYIEYQNPKE IVDWLAPKTA HGVPLWDNPV PP 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.393 176.300 0.155 0.000 2.045 2 D CA 0.000 54.102 54.000 0.171 0.000 0.868 2 D CB 0.000 40.899 40.800 0.166 0.000 0.688 3 K N -0.908 119.579 120.400 0.144 0.000 2.313 3 K HA 0.852 5.172 4.320 0.001 0.000 0.235 3 K C 0.185 176.884 176.600 0.164 0.000 1.035 3 K CA -0.983 55.394 56.287 0.151 0.000 0.868 3 K CB 1.660 34.240 32.500 0.133 0.000 1.232 3 K HN -0.093 nan 8.250 nan 0.000 0.459 7 V N 2.876 122.725 119.914 -0.109 0.000 2.604 7 V HA 1.013 5.133 4.120 0.001 0.000 0.305 7 V C 0.116 176.171 176.094 -0.066 0.000 1.043 7 V CA 0.011 62.294 62.300 -0.028 0.000 0.888 7 V CB 1.823 33.705 31.823 0.099 0.000 0.995 7 V HN 1.298 nan 8.190 nan 0.000 0.429 8 A N 3.615 126.399 122.820 -0.060 0.000 2.566 8 A HA 0.857 5.177 4.320 0.001 0.000 0.297 8 A C -1.145 176.414 177.584 -0.041 0.000 1.059 8 A CA -0.718 51.288 52.037 -0.052 0.000 0.691 8 A CB 1.636 20.599 19.000 -0.061 0.000 1.282 8 A HN 0.745 nan 8.150 nan 0.000 0.401 9 E N -0.223 119.959 120.200 -0.031 0.000 2.283 9 E HA 0.618 4.968 4.350 0.001 0.000 0.267 9 E C -0.809 175.775 176.600 -0.027 0.000 1.045 9 E CA -0.513 55.871 56.400 -0.027 0.000 0.884 9 E CB 1.723 31.411 29.700 -0.019 0.000 1.106 9 E HN 0.361 nan 8.360 nan 0.000 0.408 10 V N 2.242 122.141 119.914 -0.024 0.000 2.462 10 V HA 0.367 4.488 4.120 0.001 0.000 0.288 10 V C -0.239 175.845 176.094 -0.017 0.000 1.020 10 V CA -0.803 61.484 62.300 -0.021 0.000 0.857 10 V CB 1.256 33.065 31.823 -0.024 0.000 1.013 10 V HN 0.475 nan 8.190 nan 0.000 0.431 11 R N 4.866 125.358 120.500 -0.014 0.000 2.583 11 R HA 0.440 4.781 4.340 0.001 0.000 0.268 11 R C -1.568 174.727 176.300 -0.009 0.000 1.101 11 R CA -1.645 54.448 56.100 -0.011 0.000 1.180 11 R CB 0.423 30.717 30.300 -0.010 0.000 1.128 11 R HN 0.304 nan 8.270 nan 0.000 0.568 12 P HA -0.145 nan 4.420 nan 0.000 0.219 12 P C 0.336 177.633 177.300 -0.005 0.000 1.146 12 P CA 1.385 64.481 63.100 -0.006 0.000 0.808 12 P CB 0.228 31.925 31.700 -0.005 0.000 0.779 13 S N -2.426 113.272 115.700 -0.004 0.000 2.558 13 S HA 0.069 4.540 4.470 0.001 0.000 0.217 13 S C 0.643 175.241 174.600 -0.003 0.000 0.975 13 S CA -0.107 58.091 58.200 -0.003 0.000 0.912 13 S CB -0.546 62.653 63.200 -0.002 0.000 0.776 13 S HN 0.153 nan 8.310 nan 0.000 0.526 14 E N 1.389 121.586 120.200 -0.005 0.000 2.250 14 E HA 0.361 4.712 4.350 0.001 0.000 0.269 14 E C -1.347 175.250 176.600 -0.005 0.000 1.018 14 E CA -0.738 55.659 56.400 -0.005 0.000 0.873 14 E CB 0.646 30.341 29.700 -0.008 0.000 1.134 14 E HN 0.114 nan 8.360 nan 0.000 0.403 15 D N 1.846 122.244 120.400 -0.004 0.000 2.373 15 D HA 0.017 4.657 4.640 0.001 0.000 0.227 15 D C 0.589 176.886 176.300 -0.005 0.000 1.091 15 D CA -0.362 53.636 54.000 -0.003 0.000 0.840 15 D CB 1.724 42.523 40.800 -0.001 0.000 1.060 15 D HN 0.255 nan 8.370 nan 0.000 0.502 16 V N 5.168 125.077 119.914 -0.008 0.000 2.370 16 V HA -0.267 3.854 4.120 0.001 0.000 0.252 16 V C 1.417 177.507 176.094 -0.007 0.000 1.068 16 V CA 1.973 64.264 62.300 -0.013 0.000 1.061 16 V CB -0.343 31.470 31.823 -0.017 0.000 0.656 16 V HN 0.555 nan 8.190 nan 0.000 0.455 17 N N -0.055 118.647 118.700 0.002 0.000 2.331 17 N HA -0.104 4.637 4.740 0.001 0.000 0.180 17 N C 1.760 177.279 175.510 0.015 0.000 1.019 17 N CA 1.331 54.389 53.050 0.013 0.000 0.881 17 N CB -0.224 38.271 38.487 0.013 0.000 0.972 17 N HN 0.597 nan 8.380 nan 0.000 0.435 18 K N 0.454 120.859 120.400 0.008 0.000 2.167 18 K HA 0.048 4.368 4.320 0.001 0.000 0.203 18 K C 1.974 178.581 176.600 0.011 0.000 1.052 18 K CA 0.445 56.737 56.287 0.007 0.000 0.956 18 K CB 0.179 32.682 32.500 0.005 0.000 0.735 18 K HN -0.067 nan 8.250 nan 0.000 0.451 19 V N 1.886 121.804 119.914 0.006 0.000 2.307 19 V HA -0.221 3.899 4.120 0.001 0.000 0.245 19 V C 2.185 178.290 176.094 0.019 0.000 1.045 19 V CA 1.538 63.841 62.300 0.006 0.000 1.024 19 V CB -0.424 31.391 31.823 -0.013 0.000 0.651 19 V HN 0.248 nan 8.190 nan 0.000 0.449 20 L N 0.078 121.312 121.223 0.018 0.000 2.083 20 L HA -0.164 4.176 4.340 0.001 0.000 0.209 20 L C 2.704 179.663 176.870 0.148 0.000 1.083 20 L CA 1.847 56.727 54.840 0.066 0.000 0.752 20 L CB -0.688 41.411 42.059 0.068 0.000 0.899 20 L HN 0.392 nan 8.230 nan 0.000 0.433 21 S N -0.241 115.505 115.700 0.076 0.000 2.383 21 S HA -0.133 4.337 4.470 0.001 0.000 0.227 21 S C 2.132 176.728 174.600 -0.007 0.000 1.026 21 S CA 1.103 59.326 58.200 0.038 0.000 0.981 21 S CB -0.057 63.148 63.200 0.009 0.000 0.818 21 S HN 0.422 nan 8.310 nan 0.000 0.472 22 A N 1.233 124.051 122.820 -0.003 0.000 1.933 22 A HA 0.064 4.385 4.320 0.001 0.000 0.218 22 A C 2.078 179.621 177.584 -0.068 0.000 1.175 22 A CA 1.327 53.336 52.037 -0.046 0.000 0.628 22 A CB -0.636 18.373 19.000 0.015 0.000 0.814 22 A HN 0.636 nan 8.150 nan 0.000 0.444 23 I N -0.477 120.140 120.570 0.078 0.000 2.353 23 I HA -0.155 4.015 4.170 0.001 0.000 0.248 23 I C 2.383 178.651 176.117 0.252 0.000 1.119 23 I CA 1.107 62.544 61.300 0.228 0.000 1.417 23 I CB -0.221 37.943 38.000 0.274 0.000 1.078 23 I HN 0.183 nan 8.210 nan 0.000 0.421 24 S N 0.812 116.618 115.700 0.176 0.000 2.442 24 S HA -0.167 4.303 4.470 0.001 0.000 0.236 24 S C 1.563 176.113 174.600 -0.083 0.000 1.007 24 S CA 1.287 59.511 58.200 0.040 0.000 0.965 24 S CB -0.632 62.545 63.200 -0.038 0.000 0.773 24 S HN 0.513 nan 8.310 nan 0.000 0.504 25 N N 0.198 118.723 118.700 -0.291 0.000 2.149 25 N HA -0.091 4.650 4.740 0.001 0.000 0.188 25 N C 0.707 175.976 175.510 -0.401 0.000 1.019 25 N CA 1.446 54.163 53.050 -0.555 0.000 0.857 25 N CB -0.086 37.688 38.487 -1.190 0.000 0.997 25 N HN 0.416 nan 8.380 nan 0.000 0.426 26 F N -1.873 118.188 119.950 0.185 0.000 2.746 26 F HA 0.353 4.880 4.527 0.001 0.000 0.313 26 F C -0.261 175.849 175.800 0.516 0.000 1.095 26 F CA -0.608 57.544 58.000 0.252 0.000 1.224 26 F CB 0.285 39.361 39.000 0.126 0.000 1.060 26 F HN -0.156 nan 8.300 nan 0.000 0.584 27 F N 1.773 121.969 119.950 0.409 0.000 2.562 27 F HA 0.443 4.970 4.527 0.001 0.000 0.319 27 F C -0.860 175.045 175.800 0.176 0.000 1.154 27 F CA -1.857 56.381 58.000 0.396 0.000 0.931 27 F CB 1.087 40.391 39.000 0.508 0.000 1.198 27 F HN -0.149 nan 8.300 nan 0.000 0.444 28 D N 8.029 128.343 120.400 -0.144 0.000 2.564 28 D HA 0.114 4.755 4.640 0.001 0.000 0.226 28 D C -0.040 175.798 176.300 -0.769 0.000 1.149 28 D CA 0.088 53.813 54.000 -0.458 0.000 0.994 28 D CB -0.041 40.648 40.800 -0.184 0.000 1.029 28 D HN 0.298 nan 8.370 nan 0.000 0.517 29 F N -0.685 118.667 119.950 -0.997 0.000 2.496 29 F HA 0.246 4.774 4.527 0.001 0.000 0.344 29 F C 1.221 176.809 175.800 -0.352 0.000 1.155 29 F CA -0.431 57.011 58.000 -0.930 0.000 1.302 29 F CB 0.827 39.380 39.000 -0.745 0.000 1.159 29 F HN -0.017 nan 8.300 nan 0.000 0.595 30 E N 0.400 120.612 120.200 0.020 0.000 2.332 30 E HA 0.157 4.507 4.350 0.001 0.000 0.202 30 E C -0.086 176.578 176.600 0.106 0.000 0.877 30 E CA 0.076 56.497 56.400 0.035 0.000 0.979 30 E CB 0.420 30.134 29.700 0.023 0.000 0.969 30 E HN 0.587 nan 8.360 nan 0.000 0.495 34 T N 0.614 115.146 114.554 -0.036 0.000 2.863 34 T HA 0.717 5.068 4.350 0.001 0.000 0.285 34 T C -0.558 174.125 174.700 -0.029 0.000 1.009 34 T CA -0.680 61.398 62.100 -0.038 0.000 0.989 34 T CB 1.101 69.948 68.868 -0.035 0.000 1.004 34 T HN 0.451 nan 8.240 nan 0.000 0.455 35 R N 1.306 121.788 120.500 -0.029 0.000 2.905 35 R HA 0.718 5.058 4.340 0.001 0.000 0.260 35 R C -0.865 175.422 176.300 -0.021 0.000 1.086 35 R CA -1.194 54.891 56.100 -0.024 0.000 0.978 35 R CB 2.018 32.303 30.300 -0.025 0.000 1.215 35 R HN 0.463 nan 8.270 nan 0.000 0.480 36 K N 0.532 120.922 120.400 -0.018 0.000 2.395 36 K HA 0.320 4.640 4.320 0.001 0.000 0.247 36 K C -0.898 175.694 176.600 -0.013 0.000 0.973 36 K CA -0.823 55.455 56.287 -0.015 0.000 0.828 36 K CB 2.378 34.870 32.500 -0.013 0.000 1.272 36 K HN 0.530 nan 8.250 nan 0.000 0.439 37 E N 1.087 121.280 120.200 -0.011 0.000 3.284 37 E HA 0.218 4.568 4.350 0.001 0.000 0.277 37 E C -0.080 176.515 176.600 -0.008 0.000 1.218 37 E CA 0.026 56.420 56.400 -0.009 0.000 0.925 37 E CB 0.150 29.845 29.700 -0.009 0.000 1.409 37 E HN 0.868 nan 8.360 nan 0.000 0.388 38 G N 2.846 111.642 108.800 -0.007 0.000 2.554 38 G HA2 -0.317 3.644 3.960 0.001 0.000 0.253 38 G HA3 -0.317 3.644 3.960 0.001 0.000 0.253 38 G C 0.647 175.543 174.900 -0.007 0.000 1.172 38 G CA 0.056 45.152 45.100 -0.006 0.000 0.950 38 G HN 0.709 nan 8.290 nan 0.000 0.557 39 I N -0.026 120.540 120.570 -0.006 0.000 3.810 39 I HA 0.565 4.736 4.170 0.001 0.000 0.322 39 I C 0.445 176.557 176.117 -0.008 0.000 1.288 39 I CA -0.020 61.276 61.300 -0.007 0.000 1.143 39 I CB -0.246 37.751 38.000 -0.005 0.000 1.012 39 I HN 0.257 nan 8.210 nan 0.000 0.423 40 I N 2.183 122.748 120.570 -0.009 0.000 2.378 40 I HA 0.346 4.516 4.170 0.001 0.000 0.291 40 I C -0.604 175.504 176.117 -0.014 0.000 0.992 40 I CA -0.511 60.782 61.300 -0.011 0.000 1.154 40 I CB 1.325 39.319 38.000 -0.010 0.000 1.315 40 I HN 0.046 nan 8.210 nan 0.000 0.448 41 D N 7.016 127.406 120.400 -0.017 0.000 2.253 41 D HA 0.544 5.184 4.640 0.001 0.000 0.249 41 D C -0.292 175.993 176.300 -0.025 0.000 1.049 41 D CA -0.006 53.981 54.000 -0.021 0.000 0.929 41 D CB 2.275 43.061 40.800 -0.024 0.000 1.176 41 D HN 0.262 nan 8.370 nan 0.000 0.437 42 I N 1.682 122.234 120.570 -0.029 0.000 2.447 42 I HA 0.224 4.394 4.170 0.001 0.000 0.287 42 I C -0.389 175.701 176.117 -0.045 0.000 1.023 42 I CA -0.674 60.607 61.300 -0.033 0.000 1.083 42 I CB 1.499 39.483 38.000 -0.026 0.000 1.245 42 I HN 0.024 nan 8.210 nan 0.000 0.434 43 L N 6.723 127.910 121.223 -0.059 0.000 2.292 43 L HA 0.529 4.870 4.340 0.001 0.000 0.284 43 L C -0.513 176.308 176.870 -0.083 0.000 1.065 43 L CA -0.850 53.938 54.840 -0.086 0.000 0.806 43 L CB 1.490 43.476 42.059 -0.121 0.000 1.175 43 L HN 0.286 nan 8.230 nan 0.000 0.431 44 V N 5.455 125.321 119.914 -0.080 0.000 2.349 44 V HA 0.393 4.513 4.120 0.001 0.000 0.284 44 V C -0.009 176.050 176.094 -0.058 0.000 1.014 44 V CA -0.335 61.932 62.300 -0.054 0.000 0.826 44 V CB 1.486 33.286 31.823 -0.038 0.000 1.009 44 V HN 0.522 nan 8.190 nan 0.000 0.431 45 L N 4.753 125.953 121.223 -0.039 0.000 2.307 45 L HA 0.723 5.063 4.340 0.001 0.000 0.284 45 L C -0.064 176.956 176.870 0.250 0.000 1.023 45 L CA -0.439 54.406 54.840 0.008 0.000 0.810 45 L CB 1.758 43.745 42.059 -0.120 0.000 1.231 45 L HN 0.562 nan 8.230 nan 0.000 0.423 46 E N 1.729 122.074 120.200 0.242 0.000 2.343 46 E HA 0.841 5.192 4.350 0.001 0.000 0.270 46 E C -1.210 175.566 176.600 0.294 0.000 0.895 46 E CA -0.927 55.660 56.400 0.312 0.000 0.767 46 E CB 2.858 32.659 29.700 0.169 0.000 1.248 46 E HN 0.668 nan 8.360 nan 0.000 0.440 47 A N 1.089 124.118 122.820 0.350 0.000 2.539 47 A HA 0.526 4.847 4.320 0.001 0.000 0.296 47 A C -0.104 177.605 177.584 0.208 0.000 1.073 47 A CA -0.619 51.561 52.037 0.239 0.000 0.700 47 A CB 1.829 21.001 19.000 0.287 0.000 1.296 47 A HN 0.532 nan 8.150 nan 0.000 0.405 48 R N 0.395 120.979 120.500 0.140 0.000 2.140 48 R HA 0.100 4.440 4.340 0.001 0.000 0.213 48 R C 0.841 177.210 176.300 0.115 0.000 1.059 48 R CA 1.978 58.148 56.100 0.117 0.000 1.000 48 R CB -0.186 30.162 30.300 0.081 0.000 0.910 48 R HN 0.882 nan 8.270 nan 0.000 0.455 49 T N -2.105 112.516 114.554 0.112 0.000 2.888 49 T HA 0.289 4.640 4.350 0.001 0.000 0.284 49 T C 0.773 175.543 174.700 0.116 0.000 1.017 49 T CA -0.801 61.350 62.100 0.086 0.000 1.022 49 T CB 1.316 70.213 68.868 0.048 0.000 1.013 49 T HN -0.095 nan 8.240 nan 0.000 0.465 50 L N 1.029 122.278 121.223 0.043 0.000 2.447 50 L HA 0.098 4.439 4.340 0.001 0.000 0.225 50 L C 2.336 179.310 176.870 0.173 0.000 1.148 50 L CA 1.320 56.198 54.840 0.063 0.000 0.808 50 L CB -1.323 40.613 42.059 -0.206 0.000 0.928 50 L HN 0.695 nan 8.230 nan 0.000 0.448 51 K N -0.347 120.117 120.400 0.107 0.000 2.209 51 K HA -0.102 4.218 4.320 0.001 0.000 0.204 51 K C 2.215 178.956 176.600 0.234 0.000 1.048 51 K CA 1.112 57.490 56.287 0.152 0.000 0.940 51 K CB -0.333 32.212 32.500 0.076 0.000 0.729 51 K HN 0.468 nan 8.250 nan 0.000 0.451 52 S N -0.193 115.661 115.700 0.257 0.000 2.500 52 S HA -0.087 4.383 4.470 0.001 0.000 0.239 52 S C 1.254 176.151 174.600 0.494 0.000 0.989 52 S CA 0.788 59.178 58.200 0.317 0.000 0.951 52 S CB -0.220 63.222 63.200 0.403 0.000 0.759 52 S HN 0.245 nan 8.310 nan 0.000 0.523 53 L N 0.389 121.904 121.223 0.486 0.000 2.818 53 L HA 0.348 4.688 4.340 0.001 0.000 0.243 53 L C 1.242 178.371 176.870 0.431 0.000 1.185 53 L CA -0.214 54.928 54.840 0.504 0.000 0.988 53 L CB 0.173 42.473 42.059 0.403 0.000 1.292 53 L HN 0.222 nan 8.230 nan 0.000 0.519 54 L N 0.311 121.765 121.223 0.385 0.000 2.083 54 L HA -0.170 4.171 4.340 0.001 0.000 0.209 54 L C 2.320 179.352 176.870 0.270 0.000 1.083 54 L CA 1.822 56.843 54.840 0.301 0.000 0.752 54 L CB -0.430 41.764 42.059 0.226 0.000 0.899 54 L HN 0.209 nan 8.230 nan 0.000 0.433 55 K N -2.020 118.552 120.400 0.286 0.000 2.288 55 K HA -0.158 4.163 4.320 0.001 0.000 0.201 55 K C 2.085 178.871 176.600 0.310 0.000 1.048 55 K CA 1.029 57.474 56.287 0.263 0.000 0.956 55 K CB -0.188 32.455 32.500 0.238 0.000 0.746 55 K HN 0.205 nan 8.250 nan 0.000 0.461 56 F N 1.107 121.172 119.950 0.192 0.000 2.163 56 F HA -0.203 4.324 4.527 0.001 0.000 0.297 56 F C 2.679 178.430 175.800 -0.082 0.000 1.094 56 F CA 1.183 59.213 58.000 0.049 0.000 1.290 56 F CB 0.025 39.045 39.000 0.033 0.000 1.017 56 F HN 0.172 nan 8.300 nan 0.000 0.483 57 H N 0.938 120.061 119.070 0.089 0.000 2.319 57 H HA -0.208 4.349 4.556 0.001 0.000 0.299 57 H C 2.473 177.747 175.328 -0.091 0.000 1.092 57 H CA 2.124 58.056 56.048 -0.192 0.000 1.302 57 H CB -0.314 29.192 29.762 -0.428 0.000 1.373 57 H HN 0.257 nan 8.280 nan 0.000 0.497 58 R N 0.300 120.889 120.500 0.148 0.000 2.075 58 R HA -0.090 4.251 4.340 0.001 0.000 0.232 58 R C 2.544 178.836 176.300 -0.015 0.000 1.126 58 R CA 1.344 57.493 56.100 0.082 0.000 0.963 58 R CB -0.433 29.943 30.300 0.126 0.000 0.858 58 R HN 0.222 nan 8.270 nan 0.000 0.435 59 V N 1.215 121.116 119.914 -0.022 0.000 2.407 59 V HA -0.180 3.941 4.120 0.001 0.000 0.248 59 V C 2.143 178.137 176.094 -0.166 0.000 1.055 59 V CA 1.552 63.800 62.300 -0.085 0.000 1.049 59 V CB -0.201 31.553 31.823 -0.114 0.000 0.662 59 V HN 0.374 nan 8.190 nan 0.000 0.455 60 L N -0.599 120.504 121.223 -0.200 0.000 2.127 60 L HA -0.198 4.143 4.340 0.001 0.000 0.211 60 L C 2.714 179.485 176.870 -0.164 0.000 1.089 60 L CA 1.834 56.564 54.840 -0.184 0.000 0.757 60 L CB -0.505 41.461 42.059 -0.156 0.000 0.899 60 L HN 0.301 nan 8.230 nan 0.000 0.434 61 R N -0.343 120.056 120.500 -0.168 0.000 2.075 61 R HA -0.010 4.331 4.340 0.001 0.000 0.220 61 R C 2.003 178.249 176.300 -0.089 0.000 1.118 61 R CA 1.053 57.069 56.100 -0.139 0.000 0.986 61 R CB -0.232 29.980 30.300 -0.147 0.000 0.884 61 R HN 0.410 nan 8.270 nan 0.000 0.439 62 N N 0.608 119.267 118.700 -0.069 0.000 2.289 62 N HA -0.155 4.585 4.740 0.001 0.000 0.184 62 N C 1.051 176.530 175.510 -0.053 0.000 1.016 62 N CA 0.845 53.868 53.050 -0.045 0.000 0.872 62 N CB 0.101 38.574 38.487 -0.025 0.000 0.973 62 N HN 0.331 nan 8.380 nan 0.000 0.433 63 E N 0.542 120.698 120.200 -0.073 0.000 2.447 63 E HA 0.106 4.456 4.350 0.001 0.000 0.195 63 E C -0.253 176.305 176.600 -0.070 0.000 1.028 63 E CA -0.063 56.292 56.400 -0.074 0.000 0.876 63 E CB 0.340 29.979 29.700 -0.102 0.000 0.885 63 E HN 0.170 nan 8.360 nan 0.000 0.500 64 R N 0.746 121.200 120.500 -0.077 0.000 3.336 64 R HA -0.165 4.175 4.340 0.001 0.000 0.260 64 R C 0.403 176.659 176.300 -0.073 0.000 1.032 64 R CA 0.722 56.777 56.100 -0.075 0.000 0.693 64 R CB -2.276 27.989 30.300 -0.058 0.000 1.134 64 R HN 0.363 nan 8.270 nan 0.000 0.433 65 I N -3.544 116.980 120.570 -0.077 0.000 3.424 65 I HA 0.165 4.336 4.170 0.001 0.000 0.339 65 I C 1.091 177.172 176.117 -0.059 0.000 1.549 65 I CA -0.576 60.692 61.300 -0.053 0.000 1.049 65 I CB 0.242 38.226 38.000 -0.027 0.000 1.439 65 I HN 0.079 nan 8.210 nan 0.000 0.500 66 L N 1.591 122.753 121.223 -0.102 0.000 2.131 66 L HA -0.159 4.181 4.340 0.001 0.000 0.210 66 L C 2.511 179.300 176.870 -0.136 0.000 1.092 66 L CA 1.686 56.444 54.840 -0.138 0.000 0.759 66 L CB -0.613 41.334 42.059 -0.186 0.000 0.903 66 L HN 0.577 nan 8.230 nan 0.000 0.435 67 D N -0.778 119.552 120.400 -0.116 0.000 2.087 67 D HA -0.250 4.391 4.640 0.001 0.000 0.192 67 D C 2.142 178.377 176.300 -0.108 0.000 0.993 67 D CA 1.781 55.714 54.000 -0.112 0.000 0.828 67 D CB -0.441 40.303 40.800 -0.093 0.000 0.968 67 D HN 0.171 nan 8.370 nan 0.000 0.448 68 S N 0.365 116.025 115.700 -0.067 0.000 2.368 68 S HA -0.063 4.407 4.470 0.001 0.000 0.225 68 S C 2.195 176.752 174.600 -0.072 0.000 1.030 68 S CA 1.638 59.826 58.200 -0.020 0.000 0.999 68 S CB -0.526 62.725 63.200 0.084 0.000 0.844 68 S HN 0.471 nan 8.310 nan 0.000 0.459 69 A N 1.496 124.241 122.820 -0.126 0.000 1.930 69 A HA -0.044 4.277 4.320 0.001 0.000 0.217 69 A C 2.176 179.540 177.584 -0.366 0.000 1.175 69 A CA 1.546 53.378 52.037 -0.341 0.000 0.627 69 A CB -0.663 18.305 19.000 -0.054 0.000 0.815 69 A HN 0.614 nan 8.150 nan 0.000 0.443 70 R N 0.593 120.954 120.500 -0.231 0.000 2.081 70 R HA -0.188 4.152 4.340 0.001 0.000 0.235 70 R C 2.233 178.407 176.300 -0.209 0.000 1.131 70 R CA 1.932 57.916 56.100 -0.192 0.000 0.960 70 R CB -0.263 29.955 30.300 -0.138 0.000 0.856 70 R HN 0.704 nan 8.270 nan 0.000 0.436 71 K N -1.255 119.001 120.400 -0.240 0.000 2.057 71 K HA -0.168 4.152 4.320 0.001 0.000 0.206 71 K C 1.801 178.189 176.600 -0.354 0.000 1.050 71 K CA 1.458 57.577 56.287 -0.281 0.000 0.935 71 K CB -0.589 31.716 32.500 -0.324 0.000 0.715 71 K HN 0.150 nan 8.250 nan 0.000 0.439 72 Y N 1.837 121.887 120.300 -0.418 0.000 2.181 72 Y HA -0.026 4.525 4.550 0.001 0.000 0.288 72 Y C 1.468 177.117 175.900 -0.418 0.000 1.146 72 Y CA 0.646 58.456 58.100 -0.484 0.000 1.164 72 Y CB -0.258 37.623 38.460 -0.964 0.000 0.982 72 Y HN -0.066 nan 8.280 nan 0.000 0.515 76 G N 1.839 110.674 108.800 0.057 0.000 2.813 76 G HA2 0.174 4.135 3.960 0.001 0.000 0.209 76 G HA3 0.174 4.135 3.960 0.001 0.000 0.209 76 G C 0.524 175.500 174.900 0.128 0.000 1.150 76 G CA -0.005 45.173 45.100 0.131 0.000 0.785 76 G HN 0.155 nan 8.290 nan 0.000 0.535 77 I N 0.306 120.930 120.570 0.091 0.000 2.634 77 I HA 0.243 4.413 4.170 0.001 0.000 0.284 77 I C 1.149 177.315 176.117 0.083 0.000 1.124 77 I CA -0.151 61.205 61.300 0.095 0.000 1.417 77 I CB 1.700 39.744 38.000 0.075 0.000 1.396 77 I HN 0.057 nan 8.210 nan 0.000 0.571 78 E N 3.439 123.692 120.200 0.088 0.000 3.100 78 E HA 0.234 4.584 4.350 0.001 0.000 0.191 78 E C 0.786 177.423 176.600 0.061 0.000 1.097 78 E CA 0.784 57.228 56.400 0.073 0.000 1.339 78 E CB 0.223 29.973 29.700 0.083 0.000 1.330 78 E HN 0.667 nan 8.360 nan 0.000 0.511 79 G N -0.281 108.560 108.800 0.067 0.000 2.710 79 G HA2 0.129 4.090 3.960 0.001 0.000 0.198 79 G HA3 0.129 4.090 3.960 0.001 0.000 0.198 79 G C 0.252 175.187 174.900 0.058 0.000 1.797 79 G CA -0.070 45.061 45.100 0.052 0.000 0.759 79 G HN 0.086 nan 8.290 nan 0.000 0.808 80 N N 1.628 120.364 118.700 0.059 0.000 2.380 80 N HA 0.215 4.956 4.740 0.001 0.000 0.255 80 N C -0.358 175.217 175.510 0.109 0.000 1.158 80 N CA 0.323 53.411 53.050 0.063 0.000 0.878 80 N CB 1.043 39.547 38.487 0.029 0.000 1.138 80 N HN 0.559 nan 8.380 nan 0.000 0.509 81 T N -2.438 112.190 114.554 0.123 0.000 2.900 81 T HA 0.684 5.034 4.350 0.001 0.000 0.303 81 T C -0.543 174.259 174.700 0.170 0.000 1.142 81 T CA -0.678 61.516 62.100 0.157 0.000 1.007 81 T CB 1.842 70.799 68.868 0.149 0.000 1.156 81 T HN -0.082 nan 8.240 nan 0.000 0.490 82 I N 1.446 122.138 120.570 0.203 0.000 2.466 82 I HA 0.684 4.854 4.170 0.001 0.000 0.289 82 I C -0.233 176.035 176.117 0.251 0.000 1.026 82 I CA -1.195 60.241 61.300 0.227 0.000 1.078 82 I CB 1.893 40.043 38.000 0.251 0.000 1.249 82 I HN 1.019 nan 8.210 nan 0.000 0.429 83 A N 6.869 129.833 122.820 0.240 0.000 2.356 83 A HA 0.951 5.272 4.320 0.001 0.000 0.310 83 A C -0.998 176.716 177.584 0.217 0.000 1.075 83 A CA -0.376 51.721 52.037 0.100 0.000 0.746 83 A CB 1.077 20.150 19.000 0.122 0.000 1.221 83 A HN 0.693 nan 8.150 nan 0.000 0.443 87 H N 4.357 123.386 119.070 -0.069 0.000 2.975 87 H HA 0.147 4.703 4.556 0.001 0.000 0.303 87 H C 0.518 175.861 175.328 0.024 0.000 1.023 87 H CA 0.941 56.977 56.048 -0.019 0.000 1.473 87 H CB 1.564 31.303 29.762 -0.038 0.000 1.498 87 H HN 0.833 nan 8.280 nan 0.000 0.549 88 K N 3.592 123.938 120.400 -0.091 0.000 2.026 88 K HA -0.154 4.166 4.320 0.001 0.000 0.208 88 K C 1.544 178.209 176.600 0.109 0.000 1.048 88 K CA 1.079 57.373 56.287 0.010 0.000 0.929 88 K CB 0.302 32.764 32.500 -0.062 0.000 0.713 88 K HN 0.567 nan 8.250 nan 0.000 0.439 89 Q N 0.294 120.182 119.800 0.146 0.000 2.079 89 Q HA -0.074 4.266 4.340 0.001 0.000 0.200 89 Q C 2.167 178.312 176.000 0.242 0.000 0.974 89 Q CA 1.525 57.458 55.803 0.217 0.000 0.840 89 Q CB -0.516 28.382 28.738 0.267 0.000 0.898 89 Q HN 0.443 nan 8.270 nan 0.000 0.430 90 A N 1.460 124.512 122.820 0.387 0.000 1.865 90 A HA -0.173 4.148 4.320 0.001 0.000 0.217 90 A C 2.384 180.055 177.584 0.146 0.000 1.191 90 A CA 2.447 54.545 52.037 0.102 0.000 0.623 90 A CB -0.996 17.970 19.000 -0.057 0.000 0.826 90 A HN 0.378 nan 8.150 nan 0.000 0.444 91 A N -0.187 122.769 122.820 0.226 0.000 1.917 91 A HA 0.034 4.354 4.320 0.001 0.000 0.219 91 A C 2.499 180.142 177.584 0.100 0.000 1.182 91 A CA 2.533 54.744 52.037 0.290 0.000 0.633 91 A CB -1.147 18.072 19.000 0.366 0.000 0.819 91 A HN 1.292 nan 8.150 nan 0.000 0.448 92 A N -0.390 122.480 122.820 0.083 0.000 2.076 92 A HA 0.033 4.353 4.320 0.001 0.000 0.220 92 A C 1.806 179.396 177.584 0.009 0.000 1.160 92 A CA 1.829 53.884 52.037 0.030 0.000 0.653 92 A CB -0.890 18.135 19.000 0.041 0.000 0.801 92 A HN 1.279 nan 8.150 nan 0.000 0.455 93 V N -4.400 115.530 119.914 0.027 0.000 3.177 93 V HA 0.601 4.721 4.120 0.001 0.000 0.342 93 V C 1.053 177.150 176.094 0.006 0.000 1.379 93 V CA 0.404 62.710 62.300 0.009 0.000 1.191 93 V CB -0.869 30.960 31.823 0.012 0.000 1.167 93 V HN 1.399 nan 8.190 nan 0.000 0.471 94 G N 0.059 108.857 108.800 -0.003 0.000 2.162 94 G HA2 -0.207 3.753 3.960 0.001 0.000 0.260 94 G HA3 -0.207 3.753 3.960 0.001 0.000 0.260 94 G C 0.034 175.018 174.900 0.141 0.000 0.976 94 G CA 0.167 45.269 45.100 0.004 0.000 0.655 94 G HN 0.955 nan 8.290 nan 0.000 0.533 95 V N 1.015 121.026 119.914 0.163 0.000 2.435 95 V HA 0.669 4.790 4.120 0.001 0.000 0.290 95 V C 0.480 176.618 176.094 0.073 0.000 1.030 95 V CA -0.745 61.616 62.300 0.100 0.000 0.881 95 V CB 1.870 33.689 31.823 -0.007 0.000 0.983 95 V HN 0.422 nan 8.190 nan 0.000 0.445 96 L N 4.462 125.555 121.223 -0.216 0.000 2.264 96 L HA 0.724 5.065 4.340 0.001 0.000 0.289 96 L C 0.039 176.612 176.870 -0.497 0.000 1.044 96 L CA 0.447 54.889 54.840 -0.663 0.000 0.807 96 L CB 1.446 42.703 42.059 -1.338 0.000 1.192 96 L HN 0.731 nan 8.230 nan 0.000 0.425 97 S N 4.379 119.809 115.700 -0.450 0.000 2.677 97 S HA 0.543 5.014 4.470 0.001 0.000 0.283 97 S C -0.716 173.668 174.600 -0.359 0.000 1.159 97 S CA -0.583 57.428 58.200 -0.314 0.000 1.001 97 S CB 0.547 63.636 63.200 -0.184 0.000 1.032 97 S HN 0.426 nan 8.310 nan 0.000 0.487 98 F N 3.449 123.176 119.950 -0.373 0.000 2.406 98 F HA 0.571 5.098 4.527 0.001 0.000 0.327 98 F C 0.884 176.408 175.800 -0.460 0.000 1.153 98 F CA 0.132 57.805 58.000 -0.545 0.000 1.218 98 F CB 1.204 39.469 39.000 -1.226 0.000 1.215 98 F HN 0.497 nan 8.300 nan 0.000 0.570 110 I N 1.690 122.270 120.570 0.016 0.000 2.312 110 I HA 0.316 4.486 4.170 0.001 0.000 0.291 110 I C 0.017 176.119 176.117 -0.025 0.000 1.031 110 I CA -0.254 61.051 61.300 0.008 0.000 1.293 110 I CB 0.678 38.755 38.000 0.128 0.000 1.403 110 I HN 0.553 nan 8.210 nan 0.000 0.484 111 K N 6.174 126.472 120.400 -0.169 0.000 2.211 111 K HA 0.528 4.849 4.320 0.001 0.000 0.275 111 K C -0.920 175.285 176.600 -0.658 0.000 1.024 111 K CA -0.008 56.086 56.287 -0.322 0.000 0.887 111 K CB 0.906 33.273 32.500 -0.222 0.000 1.084 111 K HN 0.218 nan 8.250 nan 0.000 0.463 112 F N 2.806 122.187 119.950 -0.949 0.000 2.469 112 F HA 0.419 4.946 4.527 0.001 0.000 0.332 112 F C -0.615 174.515 175.800 -1.117 0.000 1.103 112 F CA -0.590 56.784 58.000 -1.042 0.000 0.979 112 F CB 1.164 39.197 39.000 -1.611 0.000 1.137 112 F HN 0.376 nan 8.300 nan 0.000 0.463 113 Y N 3.853 124.045 120.300 -0.180 0.000 2.354 113 Y HA 0.595 5.146 4.550 0.001 0.000 0.330 113 Y C -0.569 175.330 175.900 -0.002 0.000 1.011 113 Y CA -0.981 57.080 58.100 -0.065 0.000 1.099 113 Y CB 1.534 39.963 38.460 -0.053 0.000 1.179 113 Y HN 0.321 nan 8.280 nan 0.000 0.442 114 I N 2.703 123.392 120.570 0.198 0.000 2.406 114 I HA 0.320 4.491 4.170 0.001 0.000 0.290 114 I C -0.587 175.650 176.117 0.200 0.000 0.999 114 I CA -0.873 60.540 61.300 0.189 0.000 1.124 114 I CB 2.007 40.124 38.000 0.195 0.000 1.289 114 I HN 0.516 nan 8.210 nan 0.000 0.441 115 E N 6.242 126.556 120.200 0.190 0.000 2.035 115 E HA 0.342 4.692 4.350 0.001 0.000 0.271 115 E C -1.826 174.934 176.600 0.265 0.000 0.953 115 E CA -0.206 56.303 56.400 0.182 0.000 0.777 115 E CB 0.506 30.287 29.700 0.134 0.000 1.104 115 E HN 0.379 nan 8.360 nan 0.000 0.408 116 Y N 2.979 123.323 120.300 0.072 0.000 2.482 116 Y HA 0.163 4.714 4.550 0.001 0.000 0.334 116 Y C 0.504 176.433 175.900 0.048 0.000 1.091 116 Y CA -0.699 57.436 58.100 0.058 0.000 1.027 116 Y CB 1.754 40.256 38.460 0.069 0.000 1.306 116 Y HN 0.396 nan 8.280 nan 0.000 0.446 117 Q N 2.098 121.620 119.800 -0.463 0.000 2.096 117 Q HA -0.071 4.269 4.340 0.001 0.000 0.204 117 Q C -0.448 175.415 176.000 -0.228 0.000 0.982 117 Q CA 1.936 57.546 55.803 -0.323 0.000 0.850 117 Q CB -0.079 28.445 28.738 -0.357 0.000 0.901 117 Q HN 0.679 nan 8.270 nan 0.000 0.422 118 N N 0.682 119.183 118.700 -0.331 0.000 3.044 118 N HA 0.150 4.891 4.740 0.001 0.000 0.254 118 N C -2.201 173.487 175.510 0.297 0.000 1.253 118 N CA -1.103 51.951 53.050 0.007 0.000 0.944 118 N CB 1.444 39.940 38.487 0.016 0.000 1.217 118 N HN 0.124 nan 8.380 nan 0.000 0.498 119 P HA -0.266 nan 4.420 nan 0.000 0.216 119 P C 1.218 178.638 177.300 0.200 0.000 1.153 119 P CA 1.248 64.501 63.100 0.254 0.000 0.858 119 P CB 0.551 32.352 31.700 0.169 0.000 0.789 120 K N 0.828 121.320 120.400 0.153 0.000 2.113 120 K HA -0.175 4.146 4.320 0.001 0.000 0.208 120 K C 2.081 178.777 176.600 0.160 0.000 1.047 120 K CA 1.567 57.930 56.287 0.126 0.000 0.928 120 K CB -0.581 31.972 32.500 0.088 0.000 0.716 120 K HN 0.167 nan 8.250 nan 0.000 0.446 121 E N -0.288 120.029 120.200 0.194 0.000 2.268 121 E HA -0.137 4.214 4.350 0.001 0.000 0.195 121 E C 1.796 178.536 176.600 0.232 0.000 0.995 121 E CA 1.001 57.525 56.400 0.205 0.000 0.836 121 E CB -0.057 29.786 29.700 0.237 0.000 0.763 121 E HN 0.412 nan 8.360 nan 0.000 0.491 122 I N 0.295 120.991 120.570 0.210 0.000 2.400 122 I HA -0.172 3.998 4.170 0.001 0.000 0.248 122 I C 2.212 178.467 176.117 0.230 0.000 1.109 122 I CA 0.485 61.929 61.300 0.241 0.000 1.425 122 I CB -0.019 38.065 38.000 0.140 0.000 1.094 122 I HN -0.031 nan 8.210 nan 0.000 0.425 123 V N 0.756 120.758 119.914 0.146 0.000 2.343 123 V HA -0.263 3.857 4.120 0.001 0.000 0.247 123 V C 1.950 178.128 176.094 0.141 0.000 1.051 123 V CA 1.838 64.181 62.300 0.072 0.000 1.036 123 V CB -0.663 31.188 31.823 0.047 0.000 0.654 123 V HN 0.395 nan 8.190 nan 0.000 0.451 124 D N -1.249 119.314 120.400 0.272 0.000 2.224 124 D HA -0.169 4.471 4.640 0.001 0.000 0.205 124 D C 1.777 178.390 176.300 0.522 0.000 0.965 124 D CA 1.083 55.372 54.000 0.481 0.000 0.852 124 D CB -0.140 40.966 40.800 0.511 0.000 0.947 124 D HN 0.683 nan 8.370 nan 0.000 0.494 125 W N 2.317 123.752 121.300 0.225 0.000 2.379 125 W HA -0.146 4.515 4.660 0.001 0.000 0.307 125 W C 1.632 178.291 176.519 0.234 0.000 1.200 125 W CA 1.178 58.658 57.345 0.225 0.000 1.297 125 W CB -0.324 29.218 29.460 0.136 0.000 1.140 125 W HN -0.010 nan 8.180 nan 0.000 0.507 126 L N -0.637 120.474 121.223 -0.188 0.000 2.556 126 L HA 0.526 4.867 4.340 0.001 0.000 0.226 126 L C 1.064 177.729 176.870 -0.341 0.000 1.089 126 L CA 0.774 55.315 54.840 -0.498 0.000 0.864 126 L CB -1.133 40.567 42.059 -0.599 0.000 1.067 126 L HN -0.031 nan 8.230 nan 0.000 0.477 127 A N 0.394 123.099 122.820 -0.193 0.000 3.159 127 A HA 0.771 5.091 4.320 0.001 0.000 0.330 127 A C -2.715 174.743 177.584 -0.210 0.000 1.032 127 A CA -1.015 50.902 52.037 -0.199 0.000 0.841 127 A CB -0.210 18.688 19.000 -0.170 0.000 1.093 127 A HN 0.049 nan 8.150 nan 0.000 0.478 128 P HA 0.222 nan 4.420 nan 0.000 0.274 128 P C -0.082 176.780 177.300 -0.730 0.000 1.237 128 P CA -0.232 62.364 63.100 -0.840 0.000 0.793 128 P CB 0.712 31.668 31.700 -1.240 0.000 0.977 129 K N 0.268 120.105 120.400 -0.938 0.000 2.276 129 K HA 0.358 4.678 4.320 0.001 0.000 0.259 129 K C 0.395 176.748 176.600 -0.412 0.000 1.001 129 K CA 0.273 56.296 56.287 -0.439 0.000 0.927 129 K CB 0.016 32.400 32.500 -0.193 0.000 0.969 129 K HN 0.559 nan 8.250 nan 0.000 0.490 130 T N -2.659 111.761 114.554 -0.223 0.000 2.903 130 T HA 0.665 5.015 4.350 0.001 0.000 0.299 130 T C -1.188 173.466 174.700 -0.078 0.000 1.093 130 T CA -1.151 60.850 62.100 -0.164 0.000 1.002 130 T CB 1.895 70.672 68.868 -0.151 0.000 1.127 130 T HN 0.503 nan 8.240 nan 0.000 0.488 131 A N 1.538 124.344 122.820 -0.023 0.000 2.323 131 A HA 0.673 4.993 4.320 0.001 0.000 0.305 131 A C -0.097 177.581 177.584 0.157 0.000 1.275 131 A CA -0.661 51.419 52.037 0.071 0.000 0.804 131 A CB -0.575 18.482 19.000 0.095 0.000 1.152 131 A HN 1.198 nan 8.150 nan 0.000 0.487 132 H N 1.151 120.195 119.070 -0.043 0.000 2.791 132 H HA -0.214 4.343 4.556 0.001 0.000 0.302 132 H C 1.530 176.830 175.328 -0.048 0.000 1.198 132 H CA 1.907 57.932 56.048 -0.039 0.000 1.145 132 H CB -1.223 28.522 29.762 -0.029 0.000 1.385 132 H HN 2.243 nan 8.280 nan 0.000 0.409 133 G N -2.223 106.574 108.800 -0.005 0.000 2.225 133 G HA2 -0.329 3.631 3.960 0.001 0.000 0.254 133 G HA3 -0.329 3.631 3.960 0.001 0.000 0.254 133 G C 0.322 175.196 174.900 -0.043 0.000 0.988 133 G CA 0.108 45.188 45.100 -0.033 0.000 0.625 133 G HN 0.590 nan 8.290 nan 0.000 0.527 134 V N 2.687 122.590 119.914 -0.018 0.000 2.488 134 V HA 0.414 4.535 4.120 0.001 0.000 0.277 134 V C -1.625 174.418 176.094 -0.084 0.000 1.046 134 V CA -1.329 60.949 62.300 -0.037 0.000 0.986 134 V CB 1.365 33.184 31.823 -0.008 0.000 0.989 134 V HN 0.107 nan 8.190 nan 0.000 0.475 135 P HA 0.153 nan 4.420 nan 0.000 0.267 135 P C 0.801 178.001 177.300 -0.166 0.000 1.209 135 P CA 0.078 63.051 63.100 -0.212 0.000 0.763 135 P CB 0.493 32.075 31.700 -0.196 0.000 0.816 136 L N 1.804 122.876 121.223 -0.252 0.000 2.465 136 L HA 0.054 4.394 4.340 0.001 0.000 0.224 136 L C 0.407 177.394 176.870 0.194 0.000 1.145 136 L CA 0.726 55.548 54.840 -0.031 0.000 0.834 136 L CB -0.418 41.659 42.059 0.030 0.000 0.944 136 L HN 0.573 nan 8.230 nan 0.000 0.451 137 W N -2.901 118.417 121.300 0.030 0.000 3.066 137 W HA 0.489 5.150 4.660 0.001 0.000 0.330 137 W C -1.627 174.931 176.519 0.066 0.000 1.253 137 W CA -1.405 55.968 57.345 0.047 0.000 1.187 137 W CB 0.610 30.099 29.460 0.049 0.000 1.434 137 W HN -0.244 nan 8.180 nan 0.000 0.572 138 D N 1.672 122.307 120.400 0.392 0.000 2.517 138 D HA 0.252 4.892 4.640 0.001 0.000 0.263 138 D C -0.905 175.609 176.300 0.357 0.000 1.233 138 D CA -0.217 53.968 54.000 0.309 0.000 0.849 138 D CB -0.013 40.904 40.800 0.195 0.000 1.261 138 D HN 0.376 nan 8.370 nan 0.000 0.516 139 N N 2.443 121.426 118.700 0.472 0.000 2.444 139 N HA 0.304 5.044 4.740 0.001 0.000 0.255 139 N C -2.149 173.572 175.510 0.351 0.000 1.255 139 N CA -0.860 52.403 53.050 0.355 0.000 0.933 139 N CB 0.314 39.003 38.487 0.337 0.000 1.143 139 N HN 0.332 nan 8.380 nan 0.000 0.453 140 P HA 0.061 nan 4.420 nan 0.000 0.276 140 P C -0.205 176.928 177.300 -0.279 0.000 1.252 140 P CA -0.517 62.599 63.100 0.026 0.000 0.802 140 P CB 0.588 32.281 31.700 -0.013 0.000 1.035 141 V N -1.713 117.884 119.914 -0.529 0.000 2.617 141 V HA 0.104 4.224 4.120 0.001 0.000 0.304 141 V C -2.320 173.305 176.094 -0.781 0.000 1.040 141 V CA -1.219 60.320 62.300 -1.269 0.000 1.149 141 V CB -1.426 29.904 31.823 -0.822 0.000 0.914 141 V HN 0.429 nan 8.190 nan 0.000 0.487 142 P HA 0.202 nan 4.420 nan 0.000 0.267 142 P C -2.036 175.114 177.300 -0.250 0.000 1.200 142 P CA -0.623 62.255 63.100 -0.370 0.000 0.772 142 P CB -0.247 31.217 31.700 -0.393 0.000 0.855 143 P HA 0.000 nan 4.420 nan 0.000 0.216 143 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 143 P CB 0.000 31.720 31.700 0.034 0.000 0.726