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 1n5w_1_D DATA FIRST_RESID 3 DATA SEQUENCE KAHIELTING HPVEALVEPR TLLIHFIREQ QNLTGAHIGC DTSHCGACTV DATA SEQUENCE DLDGMSVKSC TMFAVQANGA SITTIEGMAA PDGTLSALQE GFRMMHGLQC DATA SEQUENCE GYCTPGMIMR SHRLLQENPS PTEAEIRFGI GGNLCRCTGY QNIVKAIQYA DATA SEQUENCE AAKINGVP 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.607 176.600 0.012 0.000 0.988 3 K CA 0.000 56.290 56.287 0.005 0.000 0.838 3 K CB 0.000 32.512 32.500 0.020 0.000 1.064 4 A N 1.255 124.076 122.820 0.003 0.000 2.312 4 A HA 0.470 4.790 4.320 -0.000 0.000 0.326 4 A C -1.134 176.474 177.584 0.040 0.000 1.172 4 A CA -0.236 51.806 52.037 0.009 0.000 0.821 4 A CB 0.494 19.474 19.000 -0.034 0.000 1.166 4 A HN 0.685 nan 8.150 nan 0.000 0.493 5 H N 2.094 121.145 119.070 -0.031 0.000 2.604 5 H HA 0.566 5.122 4.556 -0.000 0.000 0.306 5 H C -0.280 175.026 175.328 -0.037 0.000 1.075 5 H CA -0.463 55.570 56.048 -0.025 0.000 1.357 5 H CB 0.343 30.098 29.762 -0.012 0.000 1.426 5 H HN 0.626 nan 8.280 nan 0.000 0.470 6 I N 1.246 121.517 120.570 -0.500 0.000 2.693 6 I HA 0.617 4.787 4.170 -0.000 0.000 0.303 6 I C -0.984 174.846 176.117 -0.478 0.000 1.025 6 I CA -0.905 60.143 61.300 -0.419 0.000 1.086 6 I CB 2.584 40.408 38.000 -0.292 0.000 1.268 6 I HN 0.494 nan 8.210 nan 0.000 0.440 7 E N 5.904 125.928 120.200 -0.294 0.000 2.275 7 E HA 0.737 5.087 4.350 -0.000 0.000 0.270 7 E C -1.231 175.323 176.600 -0.076 0.000 0.882 7 E CA -0.738 55.568 56.400 -0.157 0.000 0.758 7 E CB 2.959 32.586 29.700 -0.121 0.000 1.195 7 E HN 0.716 nan 8.360 nan 0.000 0.419 8 L N -1.646 119.566 121.223 -0.019 0.000 2.828 8 L HA 0.729 5.069 4.340 -0.000 0.000 0.264 8 L C -1.004 175.887 176.870 0.035 0.000 1.106 8 L CA -0.977 53.865 54.840 0.004 0.000 0.955 8 L CB 2.121 44.184 42.059 0.008 0.000 1.558 8 L HN 0.255 nan 8.230 nan 0.000 0.386 9 T N 1.603 116.177 114.554 0.033 0.000 2.824 9 T HA 0.752 5.102 4.350 -0.000 0.000 0.282 9 T C -0.558 174.167 174.700 0.042 0.000 0.993 9 T CA -0.178 61.943 62.100 0.035 0.000 0.967 9 T CB 1.346 70.218 68.868 0.006 0.000 0.960 9 T HN 0.450 nan 8.240 nan 0.000 0.441 10 I N 2.756 123.362 120.570 0.060 0.000 2.478 10 I HA 0.333 4.503 4.170 -0.000 0.000 0.287 10 I C 0.112 176.262 176.117 0.055 0.000 1.042 10 I CA -0.924 60.409 61.300 0.055 0.000 1.067 10 I CB 1.615 39.659 38.000 0.072 0.000 1.233 10 I HN 0.784 nan 8.210 nan 0.000 0.431 11 N N 4.207 122.909 118.700 0.003 0.000 2.708 11 N HA -0.227 4.513 4.740 -0.000 0.000 0.249 11 N C 0.912 176.306 175.510 -0.193 0.000 1.097 11 N CA 0.662 53.693 53.050 -0.032 0.000 0.710 11 N CB -0.661 37.857 38.487 0.051 0.000 1.032 11 N HN 1.192 nan 8.380 nan 0.000 0.551 12 G N -1.398 107.280 108.800 -0.203 0.000 2.176 12 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.253 12 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.253 12 G C -0.268 174.376 174.900 -0.426 0.000 0.979 12 G CA 0.399 45.308 45.100 -0.318 0.000 0.641 12 G HN 0.639 nan 8.290 nan 0.000 0.530 13 H N 0.752 119.823 119.070 0.001 0.000 2.469 13 H HA 0.435 4.991 4.556 -0.000 0.000 0.342 13 H C -2.475 172.861 175.328 0.014 0.000 1.115 13 H CA -1.879 54.173 56.048 0.006 0.000 1.204 13 H CB 1.731 31.494 29.762 0.002 0.000 1.492 13 H HN 0.083 nan 8.280 nan 0.000 0.499 14 P HA 0.029 nan 4.420 nan 0.000 0.268 14 P C -0.420 176.940 177.300 0.100 0.000 1.204 14 P CA -0.069 63.085 63.100 0.089 0.000 0.768 14 P CB 0.745 32.488 31.700 0.071 0.000 0.842 15 V N 3.553 123.523 119.914 0.092 0.000 2.656 15 V HA 0.395 4.515 4.120 -0.000 0.000 0.307 15 V C -0.033 176.120 176.094 0.099 0.000 1.051 15 V CA -0.496 61.871 62.300 0.112 0.000 0.893 15 V CB 2.044 33.961 31.823 0.156 0.000 0.999 15 V HN 0.487 nan 8.190 nan 0.000 0.426 16 E N 2.281 122.553 120.200 0.121 0.000 2.272 16 E HA 0.833 5.183 4.350 -0.000 0.000 0.269 16 E C -0.767 175.940 176.600 0.179 0.000 0.877 16 E CA -0.567 55.908 56.400 0.124 0.000 0.755 16 E CB 2.567 32.391 29.700 0.205 0.000 1.192 16 E HN 0.909 nan 8.360 nan 0.000 0.422 17 A N 2.247 125.155 122.820 0.146 0.000 2.609 17 A HA 0.636 4.956 4.320 -0.000 0.000 0.291 17 A C -2.000 175.687 177.584 0.172 0.000 1.096 17 A CA -0.661 51.494 52.037 0.198 0.000 0.684 17 A CB 1.077 20.262 19.000 0.310 0.000 1.282 17 A HN 0.377 nan 8.150 nan 0.000 0.412 18 L N 1.085 122.409 121.223 0.169 0.000 2.295 18 L HA 0.708 5.048 4.340 -0.000 0.000 0.285 18 L C -0.104 176.812 176.870 0.075 0.000 1.035 18 L CA -0.380 54.533 54.840 0.121 0.000 0.806 18 L CB 1.337 43.459 42.059 0.106 0.000 1.214 18 L HN 0.958 nan 8.230 nan 0.000 0.426 19 V N 0.121 120.045 119.914 0.016 0.000 2.925 19 V HA 0.613 4.733 4.120 -0.000 0.000 0.311 19 V C -0.201 175.890 176.094 -0.005 0.000 1.104 19 V CA -1.007 61.295 62.300 0.004 0.000 0.954 19 V CB 1.848 33.614 31.823 -0.095 0.000 1.022 19 V HN 0.723 nan 8.190 nan 0.000 0.427 20 E N 3.538 123.745 120.200 0.011 0.000 2.398 20 E HA 0.176 4.526 4.350 -0.000 0.000 0.263 20 E C -1.837 174.735 176.600 -0.046 0.000 1.046 20 E CA -1.217 55.175 56.400 -0.013 0.000 0.908 20 E CB 1.167 30.868 29.700 0.002 0.000 0.963 20 E HN 0.591 nan 8.360 nan 0.000 0.431 21 P HA -0.180 nan 4.420 nan 0.000 0.220 21 P C 0.950 178.067 177.300 -0.304 0.000 1.148 21 P CA 1.344 64.333 63.100 -0.185 0.000 0.803 21 P CB 0.095 31.664 31.700 -0.218 0.000 0.782 22 R N -1.771 118.600 120.500 -0.214 0.000 2.299 22 R HA 0.114 4.454 4.340 -0.000 0.000 0.197 22 R C 0.139 176.556 176.300 0.195 0.000 0.971 22 R CA 0.350 56.343 56.100 -0.177 0.000 1.030 22 R CB -1.245 29.014 30.300 -0.069 0.000 0.932 22 R HN -0.074 nan 8.270 nan 0.000 0.477 23 T N 2.657 117.314 114.554 0.172 0.000 2.817 23 T HA 0.152 4.502 4.350 -0.000 0.000 0.295 23 T C 0.217 175.126 174.700 0.349 0.000 0.958 23 T CA -0.127 62.124 62.100 0.251 0.000 1.157 23 T CB 0.595 69.578 68.868 0.191 0.000 0.898 23 T HN 0.135 nan 8.240 nan 0.000 0.536 24 L N 4.001 125.422 121.223 0.329 0.000 2.456 24 L HA 0.119 4.459 4.340 -0.000 0.000 0.272 24 L C 1.791 178.740 176.870 0.131 0.000 1.189 24 L CA -0.612 54.319 54.840 0.152 0.000 0.846 24 L CB 0.257 42.327 42.059 0.019 0.000 1.111 24 L HN 0.556 nan 8.230 nan 0.000 0.475 25 L N 3.389 124.644 121.223 0.054 0.000 2.081 25 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 25 L C 2.007 178.933 176.870 0.094 0.000 1.080 25 L CA 1.762 56.661 54.840 0.099 0.000 0.754 25 L CB -0.444 41.637 42.059 0.036 0.000 0.893 25 L HN 0.676 nan 8.230 nan 0.000 0.433 26 I N -0.789 119.758 120.570 -0.039 0.000 2.286 26 I HA -0.303 3.867 4.170 -0.000 0.000 0.248 26 I C 2.285 178.379 176.117 -0.038 0.000 1.115 26 I CA 1.797 63.040 61.300 -0.096 0.000 1.392 26 I CB -0.482 37.389 38.000 -0.215 0.000 1.065 26 I HN 0.450 nan 8.210 nan 0.000 0.418 27 H N -1.746 117.374 119.070 0.083 0.000 2.395 27 H HA -0.114 4.442 4.556 -0.000 0.000 0.299 27 H C 1.895 177.284 175.328 0.101 0.000 1.070 27 H CA 1.424 57.521 56.048 0.082 0.000 1.356 27 H CB -0.194 29.624 29.762 0.093 0.000 1.401 27 H HN 0.378 nan 8.280 nan 0.000 0.524 28 F N 1.455 121.487 119.950 0.136 0.000 2.095 28 F HA -0.213 4.314 4.527 -0.000 0.000 0.298 28 F C 1.981 177.812 175.800 0.051 0.000 1.104 28 F CA 1.378 59.427 58.000 0.081 0.000 1.232 28 F CB -0.474 38.562 39.000 0.061 0.000 0.987 28 F HN 0.042 nan 8.300 nan 0.000 0.475 29 I N -0.053 120.476 120.570 -0.069 0.000 2.202 29 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 29 I C 2.614 178.641 176.117 -0.149 0.000 1.091 29 I CA 1.453 62.651 61.300 -0.170 0.000 1.368 29 I CB -0.463 37.514 38.000 -0.039 0.000 1.058 29 I HN 0.068 nan 8.210 nan 0.000 0.410 30 R N 0.192 120.660 120.500 -0.053 0.000 2.062 30 R HA -0.091 4.249 4.340 -0.000 0.000 0.229 30 R C 2.224 178.508 176.300 -0.026 0.000 1.128 30 R CA 1.027 57.114 56.100 -0.021 0.000 0.960 30 R CB -0.072 30.258 30.300 0.050 0.000 0.855 30 R HN 0.330 nan 8.270 nan 0.000 0.432 31 E N 0.386 120.582 120.200 -0.008 0.000 2.075 31 E HA -0.066 4.284 4.350 -0.000 0.000 0.190 31 E C 1.991 178.554 176.600 -0.061 0.000 0.969 31 E CA 0.970 57.365 56.400 -0.007 0.000 0.815 31 E CB 0.118 29.839 29.700 0.034 0.000 0.776 31 E HN 0.375 nan 8.360 nan 0.000 0.457 32 Q N -0.005 119.714 119.800 -0.136 0.000 2.204 32 Q HA 0.018 4.358 4.340 -0.000 0.000 0.198 32 Q C 1.881 177.724 176.000 -0.263 0.000 0.946 32 Q CA 0.617 56.312 55.803 -0.179 0.000 0.859 32 Q CB 0.339 28.972 28.738 -0.175 0.000 0.946 32 Q HN 0.072 nan 8.270 nan 0.000 0.474 33 Q N 0.032 119.598 119.800 -0.390 0.000 2.408 33 Q HA 0.045 4.385 4.340 -0.000 0.000 0.205 33 Q C -0.049 175.850 176.000 -0.169 0.000 0.919 33 Q CA 0.218 55.839 55.803 -0.304 0.000 0.932 33 Q CB 0.419 28.922 28.738 -0.393 0.000 1.058 33 Q HN 0.278 nan 8.270 nan 0.000 0.517 34 N N -0.152 118.467 118.700 -0.135 0.000 2.741 34 N HA -0.171 4.569 4.740 -0.000 0.000 0.250 34 N C -1.054 174.411 175.510 -0.075 0.000 1.115 34 N CA 0.431 53.432 53.050 -0.081 0.000 0.724 34 N CB -1.572 36.876 38.487 -0.064 0.000 1.090 34 N HN 0.228 nan 8.380 nan 0.000 0.558 35 L N 0.911 122.078 121.223 -0.093 0.000 2.397 35 L HA 0.243 4.583 4.340 -0.000 0.000 0.263 35 L C 1.300 178.121 176.870 -0.082 0.000 1.136 35 L CA -0.095 54.694 54.840 -0.084 0.000 1.019 35 L CB 0.264 42.268 42.059 -0.091 0.000 1.352 35 L HN 0.178 nan 8.230 nan 0.000 0.420 36 T N -3.529 110.989 114.554 -0.060 0.000 3.188 36 T HA 0.053 4.403 4.350 -0.000 0.000 0.250 36 T C 1.680 176.323 174.700 -0.095 0.000 1.077 36 T CA 0.292 62.370 62.100 -0.036 0.000 0.967 36 T CB 0.508 69.389 68.868 0.020 0.000 1.006 36 T HN 0.550 nan 8.240 nan 0.000 0.552 37 G N 1.801 110.496 108.800 -0.175 0.000 2.404 37 G HA2 0.257 4.217 3.960 -0.000 0.000 0.215 37 G HA3 0.257 4.217 3.960 -0.000 0.000 0.215 37 G C 0.860 175.361 174.900 -0.665 0.000 1.174 37 G CA 0.085 44.988 45.100 -0.328 0.000 0.780 37 G HN 0.840 nan 8.290 nan 0.000 0.537 38 A N 0.194 122.757 122.820 -0.429 0.000 2.540 38 A HA 0.454 4.774 4.320 -0.000 0.000 0.239 38 A C -0.321 177.007 177.584 -0.428 0.000 1.061 38 A CA 0.194 51.994 52.037 -0.396 0.000 0.758 38 A CB -0.169 18.708 19.000 -0.205 0.000 0.991 38 A HN 0.620 nan 8.150 nan 0.000 0.502 39 H N 0.019 118.945 119.070 -0.241 0.000 2.797 39 H HA 0.591 5.147 4.556 -0.000 0.000 0.372 39 H C -0.834 174.389 175.328 -0.175 0.000 1.168 39 H CA -0.866 54.990 56.048 -0.320 0.000 1.163 39 H CB 1.807 31.037 29.762 -0.886 0.000 1.778 39 H HN 0.573 nan 8.280 nan 0.000 0.551 40 I N 1.226 121.864 120.570 0.113 0.000 2.339 40 I HA 0.245 4.415 4.170 -0.000 0.000 0.290 40 I C 0.789 177.047 176.117 0.235 0.000 0.994 40 I CA 0.076 61.447 61.300 0.119 0.000 1.191 40 I CB 1.614 39.676 38.000 0.103 0.000 1.343 40 I HN 0.882 nan 8.210 nan 0.000 0.458 41 G N 4.829 113.739 108.800 0.184 0.000 3.079 41 G HA2 0.270 4.230 3.960 -0.000 0.000 0.233 41 G HA3 0.270 4.230 3.960 -0.000 0.000 0.233 41 G C 0.049 175.024 174.900 0.126 0.000 1.062 41 G CA 0.213 45.442 45.100 0.214 0.000 0.809 41 G HN 0.717 nan 8.290 nan 0.000 0.535 42 C N -0.766 118.594 119.300 0.099 0.000 3.295 42 C HA 0.694 5.154 4.460 -0.000 0.000 0.341 42 C C -0.805 174.227 174.990 0.070 0.000 1.418 42 C CA -0.169 58.901 59.018 0.087 0.000 1.240 42 C CB 1.724 29.530 27.740 0.109 0.000 1.562 42 C HN 0.165 nan 8.230 nan 0.000 0.457 43 D N -0.611 119.833 120.400 0.073 0.000 2.535 43 D HA 0.175 4.815 4.640 -0.000 0.000 0.229 43 D C 0.888 177.222 176.300 0.058 0.000 1.238 43 D CA 0.709 54.743 54.000 0.058 0.000 0.824 43 D CB -0.262 40.573 40.800 0.059 0.000 1.045 43 D HN 0.932 nan 8.370 nan 0.000 0.500 44 T N -4.198 110.407 114.554 0.085 0.000 3.209 44 T HA 0.279 4.629 4.350 -0.000 0.000 0.295 44 T C 0.470 175.131 174.700 -0.065 0.000 0.977 44 T CA 0.119 62.272 62.100 0.089 0.000 0.922 44 T CB -0.104 68.925 68.868 0.268 0.000 1.152 44 T HN -0.069 nan 8.240 nan 0.000 0.527 45 S N 0.411 116.064 115.700 -0.077 0.000 3.315 45 S HA -0.200 4.270 4.470 -0.000 0.000 0.283 45 S C 0.655 175.103 174.600 -0.254 0.000 1.279 45 S CA 1.212 59.310 58.200 -0.170 0.000 0.984 45 S CB -2.063 61.015 63.200 -0.204 0.000 1.184 45 S HN 0.867 nan 8.310 nan 0.000 0.653 46 H N -0.127 118.937 119.070 -0.009 0.000 2.451 46 H HA 0.108 4.664 4.556 -0.000 0.000 0.294 46 H C 2.467 177.796 175.328 0.003 0.000 1.028 46 H CA 1.464 57.509 56.048 -0.005 0.000 1.349 46 H CB -0.160 29.605 29.762 0.005 0.000 1.444 46 H HN 0.780 nan 8.280 nan 0.000 0.538 47 C N -0.767 118.608 119.300 0.124 0.000 2.467 47 C HA 0.381 4.841 4.460 -0.000 0.000 0.279 47 C C 2.322 177.352 174.990 0.067 0.000 1.347 47 C CA 0.472 59.553 59.018 0.105 0.000 1.748 47 C CB -0.492 27.314 27.740 0.110 0.000 1.977 47 C HN 0.711 nan 8.230 nan 0.000 0.501 48 G N 0.446 109.263 108.800 0.027 0.000 2.184 48 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.264 48 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.264 48 G C 1.204 176.100 174.900 -0.006 0.000 0.975 48 G CA 0.824 45.925 45.100 0.003 0.000 0.642 48 G HN 1.466 nan 8.290 nan 0.000 0.536 49 A N -0.104 122.719 122.820 0.005 0.000 2.070 49 A HA 0.118 4.438 4.320 -0.000 0.000 0.220 49 A C 2.480 180.013 177.584 -0.085 0.000 1.159 49 A CA 2.364 54.384 52.037 -0.029 0.000 0.656 49 A CB -0.871 18.124 19.000 -0.008 0.000 0.800 49 A HN 1.829 nan 8.150 nan 0.000 0.453 50 C N -1.556 117.702 119.300 -0.070 0.000 2.559 50 C HA 0.362 4.822 4.460 -0.000 0.000 0.300 50 C C 0.810 175.748 174.990 -0.086 0.000 1.288 50 C CA -0.508 58.455 59.018 -0.091 0.000 1.699 50 C CB -2.284 25.407 27.740 -0.082 0.000 1.819 50 C HN 0.315 nan 8.230 nan 0.000 0.600 51 T N 2.627 117.135 114.554 -0.077 0.000 2.901 51 T HA 0.448 4.798 4.350 -0.000 0.000 0.301 51 T C 0.280 174.940 174.700 -0.068 0.000 1.012 51 T CA 0.475 62.538 62.100 -0.062 0.000 1.135 51 T CB 0.997 69.837 68.868 -0.046 0.000 0.936 51 T HN 0.808 nan 8.240 nan 0.000 0.539 52 V N 0.359 120.242 119.914 -0.051 0.000 3.102 52 V HA 0.717 4.837 4.120 -0.000 0.000 0.312 52 V C -0.858 175.226 176.094 -0.018 0.000 1.135 52 V CA -1.346 60.928 62.300 -0.043 0.000 1.022 52 V CB 2.327 34.126 31.823 -0.040 0.000 1.056 52 V HN 0.657 nan 8.190 nan 0.000 0.436 53 D N 1.334 121.732 120.400 -0.003 0.000 2.232 53 D HA 0.632 5.272 4.640 -0.000 0.000 0.242 53 D C -0.887 175.422 176.300 0.015 0.000 1.093 53 D CA -0.003 54.015 54.000 0.029 0.000 0.845 53 D CB 1.443 42.297 40.800 0.090 0.000 1.124 53 D HN 0.876 nan 8.370 nan 0.000 0.467 54 L N 3.446 124.676 121.223 0.012 0.000 2.482 54 L HA 0.298 4.638 4.340 -0.000 0.000 0.269 54 L C -0.977 175.896 176.870 0.005 0.000 0.967 54 L CA -0.606 54.237 54.840 0.005 0.000 0.851 54 L CB 1.383 43.441 42.059 -0.002 0.000 1.242 54 L HN 0.373 nan 8.230 nan 0.000 0.404 55 D N 4.517 124.920 120.400 0.006 0.000 2.692 55 D HA -0.204 4.436 4.640 -0.000 0.000 0.233 55 D C 1.083 177.385 176.300 0.004 0.000 1.172 55 D CA 1.796 55.798 54.000 0.004 0.000 0.636 55 D CB -0.799 40.001 40.800 -0.001 0.000 1.028 55 D HN 1.173 nan 8.370 nan 0.000 0.419 56 G N -1.555 107.251 108.800 0.011 0.000 2.143 56 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.249 56 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.249 56 G C 0.288 175.188 174.900 0.000 0.000 0.981 56 G CA 0.554 45.657 45.100 0.006 0.000 0.665 56 G HN 0.452 nan 8.290 nan 0.000 0.528 57 M N 0.540 120.141 119.600 0.003 0.000 2.535 57 M HA 0.519 4.999 4.480 -0.000 0.000 0.314 57 M C -0.141 176.159 176.300 -0.000 0.000 1.153 57 M CA -0.644 54.654 55.300 -0.003 0.000 0.924 57 M CB 2.337 34.932 32.600 -0.008 0.000 1.710 57 M HN 0.002 nan 8.290 nan 0.000 0.451 58 S N 1.826 117.523 115.700 -0.006 0.000 2.439 58 S HA 0.497 4.967 4.470 -0.000 0.000 0.282 58 S C -0.479 174.106 174.600 -0.024 0.000 1.170 58 S CA -0.677 57.517 58.200 -0.009 0.000 1.054 58 S CB 0.413 63.606 63.200 -0.011 0.000 0.956 58 S HN 0.431 nan 8.310 nan 0.000 0.490 59 V N 4.677 124.574 119.914 -0.028 0.000 2.540 59 V HA 0.316 4.436 4.120 -0.000 0.000 0.302 59 V C -0.100 175.962 176.094 -0.052 0.000 1.035 59 V CA -1.006 61.270 62.300 -0.041 0.000 0.873 59 V CB 1.904 33.705 31.823 -0.037 0.000 0.992 59 V HN 0.721 nan 8.190 nan 0.000 0.428 60 K N 2.493 122.855 120.400 -0.064 0.000 2.294 60 K HA 0.104 4.424 4.320 -0.000 0.000 0.288 60 K C 1.262 177.809 176.600 -0.089 0.000 1.072 60 K CA 0.213 56.455 56.287 -0.075 0.000 0.960 60 K CB 0.525 32.976 32.500 -0.082 0.000 1.043 60 K HN 0.877 nan 8.250 nan 0.000 0.455 61 S N 0.545 116.195 115.700 -0.084 0.000 2.547 61 S HA -0.120 4.350 4.470 -0.000 0.000 0.235 61 S C 1.874 176.400 174.600 -0.122 0.000 0.980 61 S CA 0.647 58.795 58.200 -0.087 0.000 0.941 61 S CB -0.627 62.536 63.200 -0.061 0.000 0.763 61 S HN 0.809 nan 8.310 nan 0.000 0.532 62 C N 0.254 119.474 119.300 -0.135 0.000 2.522 62 C HA 0.316 4.776 4.460 -0.000 0.000 0.271 62 C C 1.365 176.244 174.990 -0.184 0.000 1.425 62 C CA 0.012 58.931 59.018 -0.164 0.000 1.751 62 C CB -1.816 25.844 27.740 -0.133 0.000 1.775 62 C HN 0.471 nan 8.230 nan 0.000 0.557 63 T N 1.012 115.454 114.554 -0.188 0.000 3.355 63 T HA 0.420 4.770 4.350 -0.000 0.000 0.276 63 T C -0.450 174.087 174.700 -0.272 0.000 1.003 63 T CA 0.181 62.147 62.100 -0.224 0.000 0.943 63 T CB -0.243 68.528 68.868 -0.161 0.000 1.158 63 T HN 0.670 nan 8.240 nan 0.000 0.513 64 M N 1.127 120.531 119.600 -0.326 0.000 2.365 64 M HA 0.557 5.037 4.480 -0.000 0.000 0.287 64 M C -1.812 174.274 176.300 -0.357 0.000 1.154 64 M CA -0.779 54.339 55.300 -0.304 0.000 0.941 64 M CB 1.674 34.192 32.600 -0.136 0.000 1.704 64 M HN -0.030 nan 8.290 nan 0.000 0.479 65 F N 1.899 121.837 119.950 -0.019 0.000 2.375 65 F HA 0.500 5.027 4.527 -0.000 0.000 0.333 65 F C 1.396 177.166 175.800 -0.050 0.000 1.104 65 F CA 0.293 58.280 58.000 -0.021 0.000 1.149 65 F CB 1.044 40.030 39.000 -0.023 0.000 1.190 65 F HN 0.806 nan 8.300 nan 0.000 0.533 66 A N 1.761 124.651 122.820 0.116 0.000 1.948 66 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 66 A C 2.170 179.682 177.584 -0.119 0.000 1.177 66 A CA 2.303 54.288 52.037 -0.086 0.000 0.636 66 A CB -1.330 17.483 19.000 -0.311 0.000 0.815 66 A HN 0.757 nan 8.150 nan 0.000 0.449 67 V N -2.384 117.503 119.914 -0.044 0.000 2.490 67 V HA -0.322 3.798 4.120 -0.000 0.000 0.250 67 V C 2.054 178.133 176.094 -0.025 0.000 1.061 67 V CA 2.213 64.477 62.300 -0.061 0.000 1.064 67 V CB -1.346 30.445 31.823 -0.053 0.000 0.670 67 V HN 0.635 nan 8.190 nan 0.000 0.461 68 Q N 0.902 120.724 119.800 0.036 0.000 2.291 68 Q HA 0.069 4.409 4.340 -0.000 0.000 0.206 68 Q C 2.178 178.173 176.000 -0.009 0.000 0.976 68 Q CA 1.481 57.300 55.803 0.028 0.000 0.875 68 Q CB -0.319 28.455 28.738 0.060 0.000 0.927 68 Q HN 0.793 nan 8.270 nan 0.000 0.450 69 A N 0.801 123.602 122.820 -0.031 0.000 2.275 69 A HA 0.003 4.323 4.320 -0.000 0.000 0.212 69 A C 0.509 178.058 177.584 -0.058 0.000 1.201 69 A CA -0.367 51.647 52.037 -0.038 0.000 0.843 69 A CB -0.090 18.892 19.000 -0.031 0.000 0.873 69 A HN 0.170 nan 8.150 nan 0.000 0.492 70 N N 0.688 119.341 118.700 -0.078 0.000 2.357 70 N HA 0.223 4.963 4.740 -0.000 0.000 0.257 70 N C 1.291 176.768 175.510 -0.056 0.000 1.250 70 N CA 1.636 54.633 53.050 -0.089 0.000 0.862 70 N CB 0.163 38.594 38.487 -0.094 0.000 1.066 70 N HN 0.629 nan 8.380 nan 0.000 0.468 71 G N 1.192 109.961 108.800 -0.052 0.000 2.184 71 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.264 71 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.264 71 G C 0.350 175.239 174.900 -0.018 0.000 0.975 71 G CA 0.647 45.728 45.100 -0.031 0.000 0.642 71 G HN 0.974 nan 8.290 nan 0.000 0.536 72 A N -0.303 122.507 122.820 -0.017 0.000 2.296 72 A HA 0.762 5.082 4.320 -0.000 0.000 0.264 72 A C 0.776 178.361 177.584 0.001 0.000 1.097 72 A CA 0.994 53.027 52.037 -0.007 0.000 0.811 72 A CB 0.885 19.882 19.000 -0.005 0.000 1.072 72 A HN 1.607 nan 8.150 nan 0.000 0.495 73 S N 0.132 115.833 115.700 0.002 0.000 2.474 73 S HA 0.619 5.089 4.470 -0.000 0.000 0.321 73 S C -0.677 173.928 174.600 0.007 0.000 1.080 73 S CA -0.538 57.664 58.200 0.004 0.000 1.106 73 S CB -0.258 62.941 63.200 -0.001 0.000 0.984 73 S HN 0.450 nan 8.310 nan 0.000 0.464 74 I N 3.970 124.547 120.570 0.012 0.000 2.441 74 I HA 0.378 4.548 4.170 -0.000 0.000 0.295 74 I C -0.185 175.928 176.117 -0.005 0.000 0.994 74 I CA -0.600 60.706 61.300 0.010 0.000 1.144 74 I CB 2.431 40.446 38.000 0.026 0.000 1.314 74 I HN 0.474 nan 8.210 nan 0.000 0.445 75 T N 3.215 117.758 114.554 -0.019 0.000 2.792 75 T HA 0.479 4.829 4.350 -0.000 0.000 0.280 75 T C 0.059 174.720 174.700 -0.065 0.000 0.990 75 T CA -0.666 61.403 62.100 -0.052 0.000 0.960 75 T CB 1.548 70.366 68.868 -0.083 0.000 0.939 75 T HN 0.756 nan 8.240 nan 0.000 0.439 76 T N -0.216 114.293 114.554 -0.075 0.000 2.919 76 T HA 0.517 4.867 4.350 -0.000 0.000 0.282 76 T C 1.324 175.952 174.700 -0.120 0.000 1.020 76 T CA -0.839 61.204 62.100 -0.094 0.000 0.994 76 T CB 0.809 69.626 68.868 -0.085 0.000 1.180 76 T HN 0.216 nan 8.240 nan 0.000 0.566 77 I N 0.943 121.429 120.570 -0.140 0.000 2.335 77 I HA -0.053 4.117 4.170 -0.000 0.000 0.251 77 I C 2.101 178.147 176.117 -0.119 0.000 1.129 77 I CA 1.575 62.785 61.300 -0.150 0.000 1.402 77 I CB -0.810 37.085 38.000 -0.176 0.000 1.069 77 I HN 0.789 nan 8.210 nan 0.000 0.424 78 E N 0.154 120.295 120.200 -0.098 0.000 2.204 78 E HA -0.105 4.245 4.350 -0.000 0.000 0.195 78 E C 2.095 178.663 176.600 -0.054 0.000 0.990 78 E CA 1.145 57.505 56.400 -0.068 0.000 0.821 78 E CB -0.632 29.036 29.700 -0.054 0.000 0.750 78 E HN 0.582 nan 8.360 nan 0.000 0.477 79 G N -0.486 108.274 108.800 -0.067 0.000 2.985 79 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.209 79 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.209 79 G C 1.178 176.020 174.900 -0.098 0.000 1.165 79 G CA -0.061 45.000 45.100 -0.065 0.000 0.776 79 G HN 0.047 nan 8.290 nan 0.000 0.541 80 M N 0.992 120.522 119.600 -0.116 0.000 2.287 80 M HA 0.244 4.724 4.480 -0.000 0.000 0.266 80 M C 1.768 178.021 176.300 -0.079 0.000 1.079 80 M CA 0.055 55.273 55.300 -0.137 0.000 1.146 80 M CB -0.732 31.772 32.600 -0.159 0.000 1.374 80 M HN 0.193 nan 8.290 nan 0.000 0.435 81 A N 1.016 123.803 122.820 -0.054 0.000 2.425 81 A HA 0.502 4.822 4.320 -0.000 0.000 0.242 81 A C 0.529 178.102 177.584 -0.019 0.000 1.077 81 A CA 0.069 52.089 52.037 -0.027 0.000 0.781 81 A CB -0.054 18.934 19.000 -0.019 0.000 1.020 81 A HN 0.436 nan 8.150 nan 0.000 0.494 82 A N 2.184 125.001 122.820 -0.006 0.000 2.386 82 A HA 0.488 4.808 4.320 -0.000 0.000 0.246 82 A C -1.221 176.364 177.584 0.002 0.000 1.089 82 A CA -0.712 51.324 52.037 -0.001 0.000 0.790 82 A CB -0.584 18.420 19.000 0.006 0.000 1.042 82 A HN 0.611 nan 8.150 nan 0.000 0.497 83 P HA -0.147 nan 4.420 nan 0.000 0.218 83 P C 0.459 177.766 177.300 0.011 0.000 1.148 83 P CA 1.678 64.784 63.100 0.011 0.000 0.822 83 P CB -0.010 31.696 31.700 0.010 0.000 0.784 84 D N -2.162 118.243 120.400 0.009 0.000 2.349 84 D HA 0.078 4.718 4.640 -0.000 0.000 0.224 84 D C 1.453 177.758 176.300 0.009 0.000 1.029 84 D CA 0.732 54.738 54.000 0.009 0.000 0.879 84 D CB -0.760 40.046 40.800 0.010 0.000 0.906 84 D HN 0.246 nan 8.370 nan 0.000 0.528 85 G N -0.716 108.088 108.800 0.008 0.000 2.232 85 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.226 85 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.226 85 G C 0.493 175.398 174.900 0.008 0.000 0.996 85 G CA 0.093 45.197 45.100 0.006 0.000 0.626 85 G HN 0.440 nan 8.290 nan 0.000 0.509 86 T N 2.851 117.412 114.554 0.011 0.000 2.908 86 T HA 0.401 4.751 4.350 -0.000 0.000 0.301 86 T C 1.067 175.777 174.700 0.016 0.000 1.019 86 T CA 0.131 62.241 62.100 0.017 0.000 1.152 86 T CB 0.672 69.552 68.868 0.019 0.000 0.966 86 T HN 0.377 nan 8.240 nan 0.000 0.540 87 L N 3.246 124.483 121.223 0.023 0.000 2.461 87 L HA 0.177 4.517 4.340 -0.000 0.000 0.272 87 L C 1.417 178.307 176.870 0.033 0.000 1.197 87 L CA -0.602 54.252 54.840 0.023 0.000 0.836 87 L CB 0.288 42.367 42.059 0.033 0.000 1.105 87 L HN 0.792 nan 8.230 nan 0.000 0.477 88 S N 1.865 117.579 115.700 0.024 0.000 2.580 88 S HA 0.136 4.606 4.470 -0.000 0.000 0.266 88 S C 1.187 175.836 174.600 0.082 0.000 1.354 88 S CA -0.126 58.099 58.200 0.041 0.000 1.008 88 S CB 1.255 64.467 63.200 0.019 0.000 0.898 88 S HN 0.709 nan 8.310 nan 0.000 0.555 89 A N 1.574 124.456 122.820 0.103 0.000 1.908 89 A HA -0.026 4.294 4.320 -0.000 0.000 0.218 89 A C 2.216 179.920 177.584 0.200 0.000 1.181 89 A CA 1.590 53.718 52.037 0.150 0.000 0.627 89 A CB -1.070 18.007 19.000 0.129 0.000 0.818 89 A HN 0.844 nan 8.150 nan 0.000 0.445 90 L N -1.070 120.259 121.223 0.175 0.000 2.056 90 L HA -0.252 4.088 4.340 -0.000 0.000 0.207 90 L C 2.928 179.925 176.870 0.213 0.000 1.078 90 L CA 1.622 56.600 54.840 0.230 0.000 0.749 90 L CB -0.489 41.671 42.059 0.168 0.000 0.901 90 L HN 0.484 nan 8.230 nan 0.000 0.433 91 Q N -0.489 119.360 119.800 0.081 0.000 2.050 91 Q HA -0.274 4.066 4.340 -0.000 0.000 0.202 91 Q C 2.155 178.220 176.000 0.107 0.000 0.980 91 Q CA 1.854 57.681 55.803 0.040 0.000 0.840 91 Q CB -0.169 28.564 28.738 -0.007 0.000 0.898 91 Q HN 0.456 nan 8.270 nan 0.000 0.424 92 E N 0.055 120.322 120.200 0.112 0.000 2.077 92 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 92 E C 2.002 178.621 176.600 0.032 0.000 0.989 92 E CA 1.237 57.695 56.400 0.098 0.000 0.800 92 E CB -0.225 29.561 29.700 0.144 0.000 0.746 92 E HN 0.411 nan 8.360 nan 0.000 0.452 93 G N 0.067 108.929 108.800 0.104 0.000 2.418 93 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 93 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 93 G C 1.262 176.110 174.900 -0.087 0.000 1.158 93 G CA 0.585 45.624 45.100 -0.102 0.000 0.771 93 G HN 0.240 nan 8.290 nan 0.000 0.545 94 F N 0.701 120.610 119.950 -0.067 0.000 2.161 94 F HA 0.027 4.554 4.527 -0.000 0.000 0.300 94 F C 2.715 178.481 175.800 -0.056 0.000 1.089 94 F CA 1.492 59.463 58.000 -0.049 0.000 1.282 94 F CB -0.187 38.803 39.000 -0.017 0.000 1.010 94 F HN 0.056 nan 8.300 nan 0.000 0.485 95 R N -0.370 120.193 120.500 0.106 0.000 2.062 95 R HA -0.138 4.202 4.340 -0.000 0.000 0.229 95 R C 2.199 178.476 176.300 -0.038 0.000 1.128 95 R CA 1.298 57.425 56.100 0.046 0.000 0.960 95 R CB -0.147 30.174 30.300 0.035 0.000 0.855 95 R HN 0.102 nan 8.270 nan 0.000 0.432 96 M N -0.079 119.422 119.600 -0.165 0.000 2.213 96 M HA -0.100 4.380 4.480 -0.000 0.000 0.263 96 M C 1.662 177.836 176.300 -0.209 0.000 1.062 96 M CA 1.335 56.486 55.300 -0.249 0.000 1.105 96 M CB -0.284 31.983 32.600 -0.555 0.000 1.385 96 M HN 0.219 nan 8.290 nan 0.000 0.417 97 M N -1.650 117.814 119.600 -0.225 0.000 2.428 97 M HA 0.059 4.539 4.480 -0.000 0.000 0.239 97 M C -0.035 176.251 176.300 -0.023 0.000 1.121 97 M CA 0.231 55.448 55.300 -0.139 0.000 1.019 97 M CB -1.331 31.150 32.600 -0.198 0.000 1.485 97 M HN 0.360 nan 8.290 nan 0.000 0.484 98 H N 0.509 119.512 119.070 -0.112 0.000 2.819 98 H HA -0.128 4.428 4.556 -0.000 0.000 0.323 98 H C 0.861 176.138 175.328 -0.085 0.000 1.243 98 H CA 0.616 56.621 56.048 -0.070 0.000 1.163 98 H CB -1.661 28.069 29.762 -0.053 0.000 1.493 98 H HN 0.491 nan 8.280 nan 0.000 0.434 99 G N 0.680 109.375 108.800 -0.175 0.000 3.371 99 G HA2 0.452 4.412 3.960 -0.000 0.000 0.248 99 G HA3 0.452 4.412 3.960 -0.000 0.000 0.248 99 G C 0.300 175.157 174.900 -0.071 0.000 1.161 99 G CA 0.262 45.187 45.100 -0.291 0.000 0.796 99 G HN 0.645 nan 8.290 nan 0.000 0.539 100 L N -4.990 116.190 121.223 -0.071 0.000 2.582 100 L HA 0.700 5.040 4.340 -0.000 0.000 0.257 100 L C -0.265 176.583 176.870 -0.037 0.000 0.974 100 L CA -1.086 53.759 54.840 0.008 0.000 0.851 100 L CB 1.393 43.537 42.059 0.143 0.000 1.424 100 L HN -0.048 nan 8.230 nan 0.000 0.412 101 Q N 0.515 120.313 119.800 -0.003 0.000 2.013 101 Q HA 0.106 4.446 4.340 -0.000 0.000 0.158 101 Q C 1.755 177.788 176.000 0.055 0.000 0.517 101 Q CA 0.699 56.529 55.803 0.044 0.000 0.753 101 Q CB 0.289 29.031 28.738 0.006 0.000 1.005 101 Q HN 0.958 nan 8.270 nan 0.000 0.393 102 C N 0.287 119.611 119.300 0.039 0.000 2.432 102 C HA 0.322 4.782 4.460 -0.000 0.000 0.282 102 C C 1.756 176.798 174.990 0.086 0.000 1.388 102 C CA 0.547 59.593 59.018 0.048 0.000 1.777 102 C CB -1.187 26.566 27.740 0.022 0.000 1.882 102 C HN 0.884 nan 8.230 nan 0.000 0.520 103 G N -0.982 107.879 108.800 0.102 0.000 2.179 103 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.260 103 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.260 103 G C 0.412 175.423 174.900 0.185 0.000 0.977 103 G CA 0.647 45.821 45.100 0.124 0.000 0.641 103 G HN 0.644 nan 8.290 nan 0.000 0.533 104 Y N 0.869 121.194 120.300 0.041 0.000 2.337 104 Y HA 0.028 4.578 4.550 -0.000 0.000 0.293 104 Y C 2.970 178.981 175.900 0.184 0.000 1.123 104 Y CA 2.123 60.251 58.100 0.047 0.000 1.201 104 Y CB -0.320 38.087 38.460 -0.088 0.000 1.011 104 Y HN 0.779 nan 8.280 nan 0.000 0.545 105 C N -1.954 117.446 119.300 0.167 0.000 2.539 105 C HA 0.088 4.548 4.460 -0.000 0.000 0.268 105 C C 2.260 177.268 174.990 0.030 0.000 1.395 105 C CA 0.663 59.734 59.018 0.088 0.000 1.757 105 C CB -1.412 26.392 27.740 0.106 0.000 1.851 105 C HN 0.431 nan 8.230 nan 0.000 0.545 106 T N 2.784 117.352 114.554 0.023 0.000 2.737 106 T HA -0.044 4.306 4.350 -0.000 0.000 0.265 106 T C -0.317 174.268 174.700 -0.191 0.000 1.038 106 T CA 2.201 64.257 62.100 -0.073 0.000 1.144 106 T CB -1.280 67.564 68.868 -0.040 0.000 0.866 106 T HN 0.425 nan 8.240 nan 0.000 0.434 107 P HA -0.063 nan 4.420 nan 0.000 0.215 107 P C 1.771 178.953 177.300 -0.196 0.000 1.157 107 P CA 1.242 64.202 63.100 -0.234 0.000 0.874 107 P CB -0.471 31.032 31.700 -0.328 0.000 0.790 108 G N -1.277 107.429 108.800 -0.156 0.000 2.422 108 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 108 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 108 G C 1.499 176.363 174.900 -0.060 0.000 1.140 108 G CA 0.790 45.830 45.100 -0.101 0.000 0.775 108 G HN 0.145 nan 8.290 nan 0.000 0.545 109 M N 0.561 120.130 119.600 -0.051 0.000 2.099 109 M HA 0.176 4.656 4.480 -0.000 0.000 0.262 109 M C 2.358 178.623 176.300 -0.058 0.000 1.067 109 M CA 1.123 56.432 55.300 0.015 0.000 1.124 109 M CB -0.415 32.255 32.600 0.116 0.000 1.353 109 M HN 0.219 nan 8.290 nan 0.000 0.410 110 I N -0.864 119.538 120.570 -0.279 0.000 2.252 110 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 110 I C 2.008 178.069 176.117 -0.093 0.000 1.102 110 I CA 0.838 61.962 61.300 -0.294 0.000 1.385 110 I CB -0.417 37.305 38.000 -0.464 0.000 1.064 110 I HN 0.282 nan 8.210 nan 0.000 0.414 111 M N 0.064 119.609 119.600 -0.092 0.000 2.159 111 M HA -0.174 4.306 4.480 -0.000 0.000 0.263 111 M C 2.348 178.673 176.300 0.041 0.000 1.063 111 M CA 1.572 56.855 55.300 -0.029 0.000 1.110 111 M CB -1.349 31.212 32.600 -0.064 0.000 1.374 111 M HN 0.125 nan 8.290 nan 0.000 0.411 112 R N 0.504 121.016 120.500 0.020 0.000 2.075 112 R HA -0.007 4.333 4.340 -0.000 0.000 0.232 112 R C 2.084 178.421 176.300 0.061 0.000 1.126 112 R CA 2.073 58.194 56.100 0.034 0.000 0.963 112 R CB -0.822 29.493 30.300 0.025 0.000 0.858 112 R HN 0.278 nan 8.270 nan 0.000 0.435 113 S N -0.315 115.438 115.700 0.088 0.000 2.402 113 S HA -0.151 4.319 4.470 -0.000 0.000 0.229 113 S C 1.606 176.273 174.600 0.112 0.000 1.021 113 S CA 1.320 59.592 58.200 0.119 0.000 0.974 113 S CB -0.541 62.778 63.200 0.197 0.000 0.800 113 S HN 0.616 nan 8.310 nan 0.000 0.484 114 H N 1.718 120.800 119.070 0.020 0.000 2.352 114 H HA -0.019 4.537 4.556 -0.000 0.000 0.299 114 H C 2.273 177.608 175.328 0.012 0.000 1.097 114 H CA 1.976 58.031 56.048 0.012 0.000 1.311 114 H CB -0.065 29.690 29.762 -0.012 0.000 1.377 114 H HN 0.086 nan 8.280 nan 0.000 0.504 115 R N 0.167 120.615 120.500 -0.087 0.000 2.073 115 R HA -0.028 4.312 4.340 -0.000 0.000 0.229 115 R C 2.296 178.550 176.300 -0.076 0.000 1.120 115 R CA 1.164 57.191 56.100 -0.122 0.000 0.967 115 R CB -1.059 29.226 30.300 -0.025 0.000 0.862 115 R HN 0.443 nan 8.270 nan 0.000 0.436 116 L N 0.433 121.643 121.223 -0.021 0.000 2.013 116 L HA -0.112 4.228 4.340 -0.000 0.000 0.212 116 L C 1.796 178.660 176.870 -0.010 0.000 1.073 116 L CA 1.879 56.720 54.840 0.002 0.000 0.753 116 L CB -0.551 41.528 42.059 0.034 0.000 0.890 116 L HN 0.293 nan 8.230 nan 0.000 0.432 117 L N -1.191 120.021 121.223 -0.020 0.000 2.376 117 L HA -0.139 4.201 4.340 -0.000 0.000 0.219 117 L C 2.479 179.316 176.870 -0.054 0.000 1.133 117 L CA 0.657 55.485 54.840 -0.020 0.000 0.816 117 L CB -0.460 41.604 42.059 0.008 0.000 0.933 117 L HN 0.462 nan 8.230 nan 0.000 0.449 118 Q N -0.057 119.680 119.800 -0.105 0.000 2.096 118 Q HA -0.157 4.183 4.340 -0.000 0.000 0.197 118 Q C 1.934 177.901 176.000 -0.055 0.000 0.964 118 Q CA 1.075 56.818 55.803 -0.100 0.000 0.838 118 Q CB 0.047 28.687 28.738 -0.163 0.000 0.906 118 Q HN 0.522 nan 8.270 nan 0.000 0.444 119 E N 0.754 120.929 120.200 -0.043 0.000 2.110 119 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 119 E C 0.518 177.114 176.600 -0.007 0.000 0.988 119 E CA 0.698 57.087 56.400 -0.018 0.000 0.804 119 E CB 0.159 29.858 29.700 -0.003 0.000 0.745 119 E HN 0.044 nan 8.360 nan 0.000 0.458 120 N N -0.913 117.784 118.700 -0.005 0.000 2.653 120 N HA 0.116 4.856 4.740 -0.000 0.000 0.261 120 N C -2.557 172.954 175.510 0.002 0.000 1.216 120 N CA -1.676 51.376 53.050 0.003 0.000 0.784 120 N CB 1.242 39.739 38.487 0.016 0.000 1.327 120 N HN -0.262 nan 8.380 nan 0.000 0.539 121 P HA 0.071 nan 4.420 nan 0.000 0.223 121 P C -0.383 176.921 177.300 0.006 0.000 1.151 121 P CA 0.898 63.998 63.100 -0.001 0.000 0.787 121 P CB 0.430 32.127 31.700 -0.005 0.000 0.788 122 S N 0.098 115.801 115.700 0.006 0.000 2.128 122 S HA 0.281 4.751 4.470 -0.000 0.000 0.157 122 S C -2.504 172.102 174.600 0.010 0.000 1.650 122 S CA -0.905 57.300 58.200 0.007 0.000 1.269 122 S CB 0.479 63.680 63.200 0.002 0.000 1.227 122 S HN 0.109 nan 8.310 nan 0.000 0.405 123 P HA 0.282 nan 4.420 nan 0.000 0.282 123 P C 0.263 177.575 177.300 0.020 0.000 1.249 123 P CA -0.262 62.851 63.100 0.021 0.000 0.806 123 P CB 0.782 32.502 31.700 0.034 0.000 0.984 124 T N -1.847 112.717 114.554 0.016 0.000 2.766 124 T HA 0.051 4.401 4.350 -0.000 0.000 0.295 124 T C 1.272 175.984 174.700 0.021 0.000 1.024 124 T CA -0.241 61.867 62.100 0.013 0.000 1.018 124 T CB 0.673 69.544 68.868 0.005 0.000 1.002 124 T HN 0.561 nan 8.240 nan 0.000 0.532 125 E N 0.532 120.743 120.200 0.019 0.000 2.085 125 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 125 E C 2.314 178.931 176.600 0.028 0.000 0.994 125 E CA 1.192 57.605 56.400 0.023 0.000 0.801 125 E CB -0.669 29.043 29.700 0.019 0.000 0.743 125 E HN 0.795 nan 8.360 nan 0.000 0.453 126 A N 0.921 123.753 122.820 0.021 0.000 1.933 126 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 126 A C 1.930 179.548 177.584 0.056 0.000 1.175 126 A CA 1.711 53.764 52.037 0.027 0.000 0.628 126 A CB -0.514 18.485 19.000 -0.001 0.000 0.814 126 A HN 0.369 nan 8.150 nan 0.000 0.444 127 E N -0.329 119.898 120.200 0.045 0.000 2.106 127 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 127 E C 1.853 178.519 176.600 0.109 0.000 0.984 127 E CA 1.157 57.603 56.400 0.076 0.000 0.806 127 E CB -0.281 29.445 29.700 0.043 0.000 0.750 127 E HN 0.715 nan 8.360 nan 0.000 0.458 128 I N 0.815 121.429 120.570 0.073 0.000 2.179 128 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 128 I C 2.507 178.659 176.117 0.059 0.000 1.088 128 I CA 1.207 62.547 61.300 0.065 0.000 1.357 128 I CB -0.239 37.791 38.000 0.050 0.000 1.051 128 I HN 0.017 nan 8.210 nan 0.000 0.409 129 R N -0.014 120.517 120.500 0.052 0.000 2.081 129 R HA -0.197 4.143 4.340 -0.000 0.000 0.235 129 R C 2.362 178.678 176.300 0.026 0.000 1.131 129 R CA 1.793 57.898 56.100 0.010 0.000 0.960 129 R CB -0.547 29.752 30.300 -0.001 0.000 0.856 129 R HN 0.254 nan 8.270 nan 0.000 0.436 130 F N 0.912 120.835 119.950 -0.045 0.000 2.146 130 F HA -0.037 4.490 4.527 -0.000 0.000 0.298 130 F C 2.215 177.998 175.800 -0.029 0.000 1.096 130 F CA 1.690 59.667 58.000 -0.039 0.000 1.275 130 F CB -0.614 38.370 39.000 -0.027 0.000 1.008 130 F HN 0.012 nan 8.300 nan 0.000 0.480 131 G N 0.837 109.697 108.800 0.101 0.000 2.479 131 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.220 131 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.220 131 G C 1.348 176.216 174.900 -0.053 0.000 1.115 131 G CA 1.093 46.206 45.100 0.021 0.000 0.757 131 G HN 0.629 nan 8.290 nan 0.000 0.560 132 I N -2.204 118.331 120.570 -0.058 0.000 3.877 132 I HA 0.485 4.655 4.170 -0.000 0.000 0.332 132 I C 1.763 177.815 176.117 -0.108 0.000 1.525 132 I CA 0.025 61.298 61.300 -0.045 0.000 1.146 132 I CB 0.425 38.444 38.000 0.031 0.000 1.137 132 I HN -0.080 nan 8.210 nan 0.000 0.424 133 G N 1.485 110.161 108.800 -0.206 0.000 2.470 133 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.220 133 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.220 133 G C 1.388 176.200 174.900 -0.146 0.000 1.121 133 G CA 0.709 45.673 45.100 -0.226 0.000 0.766 133 G HN 0.581 nan 8.290 nan 0.000 0.553 134 G N -0.399 108.328 108.800 -0.121 0.000 2.920 134 G HA2 0.131 4.091 3.960 -0.000 0.000 0.208 134 G HA3 0.131 4.091 3.960 -0.000 0.000 0.208 134 G C 0.146 175.039 174.900 -0.013 0.000 1.159 134 G CA -0.368 44.690 45.100 -0.069 0.000 0.784 134 G HN 0.404 nan 8.290 nan 0.000 0.535 135 N N -0.084 118.624 118.700 0.014 0.000 2.442 135 N HA 0.501 5.241 4.740 -0.000 0.000 0.274 135 N C -0.829 174.780 175.510 0.164 0.000 1.002 135 N CA -0.437 52.660 53.050 0.078 0.000 0.910 135 N CB 2.321 40.863 38.487 0.091 0.000 1.244 135 N HN -0.062 nan 8.380 nan 0.000 0.492 136 L N 1.086 122.414 121.223 0.174 0.000 2.334 136 L HA 0.579 4.919 4.340 -0.000 0.000 0.277 136 L C -0.250 176.739 176.870 0.198 0.000 1.075 136 L CA -0.797 54.188 54.840 0.243 0.000 0.804 136 L CB 1.175 43.334 42.059 0.166 0.000 1.174 136 L HN 0.520 nan 8.230 nan 0.000 0.438 137 C N 3.252 122.628 119.300 0.126 0.000 2.498 137 C HA 0.449 4.909 4.460 -0.000 0.000 0.316 137 C C 1.301 176.195 174.990 -0.159 0.000 1.209 137 C CA -0.619 58.342 59.018 -0.095 0.000 1.518 137 C CB 1.600 29.160 27.740 -0.301 0.000 2.147 137 C HN 0.873 nan 8.230 nan 0.000 0.483 138 R N 2.277 122.729 120.500 -0.080 0.000 2.223 138 R HA 0.082 4.422 4.340 -0.000 0.000 0.198 138 R C 1.490 177.728 176.300 -0.104 0.000 0.984 138 R CA 0.948 57.004 56.100 -0.073 0.000 1.018 138 R CB -0.371 29.910 30.300 -0.031 0.000 0.945 138 R HN 0.883 nan 8.270 nan 0.000 0.479 139 C N -0.579 118.649 119.300 -0.119 0.000 2.518 139 C HA 0.055 4.515 4.460 -0.000 0.000 0.283 139 C C 2.515 177.414 174.990 -0.151 0.000 1.351 139 C CA 0.973 59.927 59.018 -0.106 0.000 1.745 139 C CB -0.382 27.314 27.740 -0.073 0.000 2.107 139 C HN 0.538 nan 8.230 nan 0.000 0.502 140 T N -2.340 112.075 114.554 -0.231 0.000 3.051 140 T HA 0.298 4.648 4.350 -0.000 0.000 0.255 140 T C 1.656 176.224 174.700 -0.220 0.000 1.085 140 T CA 1.273 63.230 62.100 -0.239 0.000 1.109 140 T CB -0.245 68.467 68.868 -0.260 0.000 0.921 140 T HN 0.895 nan 8.240 nan 0.000 0.488 141 G N 0.959 109.578 108.800 -0.301 0.000 2.168 141 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.257 141 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.257 141 G C 0.579 175.451 174.900 -0.048 0.000 0.997 141 G CA 0.587 45.583 45.100 -0.173 0.000 0.708 141 G HN 0.677 nan 8.290 nan 0.000 0.520 142 Y N -3.065 117.217 120.300 -0.030 0.000 3.694 142 Y HA -0.406 4.144 4.550 -0.000 0.000 0.400 142 Y C 2.099 177.968 175.900 -0.052 0.000 1.200 142 Y CA 2.601 60.682 58.100 -0.032 0.000 2.245 142 Y CB -1.767 36.687 38.460 -0.010 0.000 0.883 142 Y HN 0.565 nan 8.280 nan 0.000 0.478 143 Q N 0.695 120.538 119.800 0.072 0.000 2.061 143 Q HA -0.213 4.127 4.340 -0.000 0.000 0.204 143 Q C 1.560 177.548 176.000 -0.021 0.000 0.984 143 Q CA 2.187 58.009 55.803 0.032 0.000 0.846 143 Q CB -0.140 28.610 28.738 0.020 0.000 0.902 143 Q HN 0.628 nan 8.270 nan 0.000 0.421 144 N N -0.058 118.599 118.700 -0.072 0.000 2.409 144 N HA -0.027 4.713 4.740 -0.000 0.000 0.179 144 N C 1.574 176.956 175.510 -0.214 0.000 1.032 144 N CA 0.773 53.748 53.050 -0.125 0.000 0.898 144 N CB -0.035 38.360 38.487 -0.154 0.000 0.971 144 N HN 0.353 nan 8.380 nan 0.000 0.441 145 I N 0.050 120.498 120.570 -0.205 0.000 2.226 145 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 145 I C 1.883 177.882 176.117 -0.197 0.000 1.100 145 I CA 0.725 61.843 61.300 -0.304 0.000 1.374 145 I CB -0.222 37.728 38.000 -0.083 0.000 1.057 145 I HN -0.087 nan 8.210 nan 0.000 0.413 146 V N 1.101 120.978 119.914 -0.061 0.000 2.332 146 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 146 V C 2.427 178.498 176.094 -0.038 0.000 1.055 146 V CA 1.892 64.179 62.300 -0.022 0.000 1.038 146 V CB -0.719 31.112 31.823 0.013 0.000 0.651 146 V HN 0.405 nan 8.190 nan 0.000 0.450 147 K N 0.224 120.589 120.400 -0.058 0.000 2.057 147 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 147 K C 2.309 178.881 176.600 -0.047 0.000 1.049 147 K CA 1.481 57.747 56.287 -0.034 0.000 0.931 147 K CB -0.428 32.050 32.500 -0.037 0.000 0.714 147 K HN 0.485 nan 8.250 nan 0.000 0.440 148 A N 1.367 124.072 122.820 -0.192 0.000 1.902 148 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 148 A C 2.111 179.672 177.584 -0.037 0.000 1.181 148 A CA 1.269 53.155 52.037 -0.250 0.000 0.623 148 A CB -0.531 17.983 19.000 -0.810 0.000 0.818 148 A HN 0.172 nan 8.150 nan 0.000 0.443 149 I N -0.701 119.844 120.570 -0.043 0.000 2.252 149 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 149 I C 2.757 178.932 176.117 0.096 0.000 1.102 149 I CA 1.364 62.715 61.300 0.085 0.000 1.385 149 I CB -0.377 37.672 38.000 0.083 0.000 1.064 149 I HN 0.415 nan 8.210 nan 0.000 0.414 150 Q N -0.354 119.490 119.800 0.073 0.000 2.079 150 Q HA -0.249 4.091 4.340 -0.000 0.000 0.200 150 Q C 2.168 178.231 176.000 0.106 0.000 0.974 150 Q CA 1.784 57.630 55.803 0.073 0.000 0.840 150 Q CB -0.288 28.483 28.738 0.054 0.000 0.898 150 Q HN 0.515 nan 8.270 nan 0.000 0.430 151 Y N 0.858 121.162 120.300 0.006 0.000 2.145 151 Y HA -0.251 4.299 4.550 -0.000 0.000 0.286 151 Y C 2.192 178.113 175.900 0.035 0.000 1.145 151 Y CA 1.502 59.611 58.100 0.016 0.000 1.148 151 Y CB -0.345 38.122 38.460 0.011 0.000 0.981 151 Y HN 0.083 nan 8.280 nan 0.000 0.507 152 A N 0.308 123.310 122.820 0.302 0.000 1.930 152 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 152 A C 2.397 180.036 177.584 0.092 0.000 1.175 152 A CA 1.636 53.802 52.037 0.216 0.000 0.627 152 A CB -1.429 17.711 19.000 0.234 0.000 0.815 152 A HN 0.597 nan 8.150 nan 0.000 0.443 153 A N -0.035 122.829 122.820 0.072 0.000 1.933 153 A HA 0.144 4.464 4.320 -0.000 0.000 0.218 153 A C 2.479 180.059 177.584 -0.006 0.000 1.175 153 A CA 2.049 54.106 52.037 0.034 0.000 0.628 153 A CB -0.938 18.082 19.000 0.033 0.000 0.814 153 A HN 1.024 nan 8.150 nan 0.000 0.444 154 A N -0.251 122.545 122.820 -0.040 0.000 1.898 154 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 154 A C 2.133 179.653 177.584 -0.105 0.000 1.181 154 A CA 1.979 53.965 52.037 -0.086 0.000 0.620 154 A CB -0.408 18.510 19.000 -0.137 0.000 0.819 154 A HN 0.574 nan 8.150 nan 0.000 0.442 155 K N -0.274 120.047 120.400 -0.130 0.000 2.062 155 K HA -0.025 4.295 4.320 -0.000 0.000 0.205 155 K C 1.777 178.357 176.600 -0.033 0.000 1.051 155 K CA 1.420 57.646 56.287 -0.102 0.000 0.941 155 K CB -0.301 32.148 32.500 -0.086 0.000 0.719 155 K HN 0.461 nan 8.250 nan 0.000 0.440 156 I N 1.711 122.278 120.570 -0.005 0.000 2.286 156 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 156 I C 1.380 177.495 176.117 -0.003 0.000 1.115 156 I CA 0.967 62.273 61.300 0.010 0.000 1.392 156 I CB -0.282 37.733 38.000 0.026 0.000 1.065 156 I HN 0.205 nan 8.210 nan 0.000 0.418 157 N N 0.806 119.499 118.700 -0.012 0.000 2.515 157 N HA -0.024 4.716 4.740 -0.000 0.000 0.185 157 N C 1.676 177.175 175.510 -0.018 0.000 1.109 157 N CA 0.927 53.969 53.050 -0.013 0.000 0.903 157 N CB -0.094 38.384 38.487 -0.015 0.000 0.969 157 N HN 0.368 nan 8.380 nan 0.000 0.450 158 G N -0.459 108.326 108.800 -0.025 0.000 2.744 158 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.211 158 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.211 158 G C 1.536 176.427 174.900 -0.015 0.000 1.146 158 G CA -0.020 45.065 45.100 -0.025 0.000 0.787 158 G HN 0.096 nan 8.290 nan 0.000 0.534 159 V N 1.690 121.598 119.914 -0.010 0.000 2.255 159 V HA -0.057 4.063 4.120 -0.000 0.000 0.247 159 V C 0.285 176.378 176.094 -0.002 0.000 1.051 159 V CA 1.060 63.358 62.300 -0.003 0.000 1.018 159 V CB -1.532 30.294 31.823 0.005 0.000 0.641 159 V HN 0.303 nan 8.190 nan 0.000 0.445 160 P HA 0.000 nan 4.420 nan 0.000 0.216 160 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 160 P CB 0.000 31.699 31.700 -0.002 0.000 0.726