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 1cwp_1_B DATA FIRST_RESID 27 DATA SEQUENCE VVQPVIVEPI ASGQGKAIKA WTGYSVSKWT ASCAAAEAKV TSAITISLPN DATA SEQUENCE ELSSERNKQL KVGRVLLWLG LLPSVSGTVK SCVTETQTTA AASFQVALAV DATA SEQUENCE ADNSKDVVAA MYPEAFKGIT LEQLAADLTI YLYSSAALTE GDVIVHLEVE DATA SEQUENCE HVRPTFDDSF TPVY 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 27 V HA 0.000 nan 4.120 nan 0.000 0.244 27 V C 0.000 176.092 176.094 -0.003 0.000 1.182 27 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 27 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 28 V N 3.465 123.378 119.914 -0.003 0.000 2.383 28 V HA 0.424 4.544 4.120 0.000 0.000 0.275 28 V C 0.127 176.219 176.094 -0.003 0.000 1.036 28 V CA -0.485 61.813 62.300 -0.003 0.000 0.889 28 V CB 1.474 33.295 31.823 -0.003 0.000 0.985 28 V HN 0.834 nan 8.190 nan 0.000 0.459 29 Q N 5.212 125.010 119.800 -0.004 0.000 2.314 29 Q HA 0.378 4.718 4.340 0.000 0.000 0.257 29 Q C -2.377 173.620 176.000 -0.004 0.000 0.975 29 Q CA -1.525 54.276 55.803 -0.004 0.000 0.933 29 Q CB 1.655 30.391 28.738 -0.004 0.000 1.195 29 Q HN 0.564 nan 8.270 nan 0.000 0.426 30 P HA 0.280 nan 4.420 nan 0.000 0.279 30 P C -1.105 176.192 177.300 -0.004 0.000 1.239 30 P CA -0.368 62.730 63.100 -0.004 0.000 0.789 30 P CB 1.068 32.766 31.700 -0.004 0.000 0.933 31 V N 3.902 123.813 119.914 -0.005 0.000 2.876 31 V HA 0.451 4.571 4.120 0.000 0.000 0.312 31 V C -0.234 175.857 176.094 -0.005 0.000 1.085 31 V CA -0.632 61.664 62.300 -0.005 0.000 0.945 31 V CB 2.227 34.046 31.823 -0.006 0.000 1.017 31 V HN 0.409 nan 8.190 nan 0.000 0.428 32 I N 3.361 123.928 120.570 -0.006 0.000 2.474 32 I HA 0.460 4.630 4.170 0.000 0.000 0.294 32 I C -0.667 175.446 176.117 -0.007 0.000 1.005 32 I CA -0.917 60.380 61.300 -0.006 0.000 1.113 32 I CB 2.241 40.238 38.000 -0.005 0.000 1.289 32 I HN 0.238 nan 8.210 nan 0.000 0.436 33 V N 5.933 125.843 119.914 -0.008 0.000 2.288 33 V HA 0.178 4.298 4.120 0.000 0.000 0.266 33 V C 0.186 176.275 176.094 -0.009 0.000 1.048 33 V CA -0.700 61.595 62.300 -0.009 0.000 0.842 33 V CB 0.445 32.262 31.823 -0.010 0.000 1.064 33 V HN 0.590 nan 8.190 nan 0.000 0.472 34 E N 6.255 126.449 120.200 -0.009 0.000 2.376 34 E HA 0.201 4.551 4.350 0.000 0.000 0.266 34 E C -1.983 174.611 176.600 -0.011 0.000 1.009 34 E CA -1.200 55.195 56.400 -0.009 0.000 0.902 34 E CB 0.806 30.502 29.700 -0.008 0.000 0.972 34 E HN 0.475 nan 8.360 nan 0.000 0.439 35 P HA 0.289 nan 4.420 nan 0.000 0.280 35 P C -0.127 177.165 177.300 -0.015 0.000 1.244 35 P CA -0.186 62.906 63.100 -0.013 0.000 0.784 35 P CB 0.889 32.581 31.700 -0.013 0.000 0.913 36 I N 1.697 122.256 120.570 -0.018 0.000 2.499 36 I HA 0.381 4.551 4.170 0.000 0.000 0.296 36 I C 1.052 177.155 176.117 -0.022 0.000 0.992 36 I CA -0.634 60.654 61.300 -0.020 0.000 1.297 36 I CB 1.583 39.569 38.000 -0.025 0.000 1.410 36 I HN 0.466 nan 8.210 nan 0.000 0.507 37 A N 3.986 126.793 122.820 -0.022 0.000 2.621 37 A HA 0.435 4.755 4.320 0.000 0.000 0.267 37 A C 1.191 178.756 177.584 -0.031 0.000 1.506 37 A CA -0.127 51.896 52.037 -0.023 0.000 0.873 37 A CB 0.291 19.281 19.000 -0.018 0.000 1.577 37 A HN 0.694 nan 8.150 nan 0.000 0.536 38 S N -0.489 115.191 115.700 -0.033 0.000 2.336 38 S HA -0.025 4.445 4.470 0.000 0.000 0.214 38 S C 2.058 176.629 174.600 -0.049 0.000 1.032 38 S CA 1.427 59.599 58.200 -0.047 0.000 1.001 38 S CB -0.895 62.276 63.200 -0.048 0.000 0.953 38 S HN 1.039 nan 8.310 nan 0.000 0.430 39 G N 1.282 110.060 108.800 -0.035 0.000 2.499 39 G HA2 -0.217 3.743 3.960 0.000 0.000 0.221 39 G HA3 -0.217 3.743 3.960 0.000 0.000 0.221 39 G C 0.919 175.802 174.900 -0.028 0.000 1.109 39 G CA 0.436 45.518 45.100 -0.030 0.000 0.749 39 G HN 0.563 nan 8.290 nan 0.000 0.568 40 Q N 0.758 120.542 119.800 -0.027 0.000 2.541 40 Q HA 0.089 4.429 4.340 0.000 0.000 0.216 40 Q C 1.287 177.270 176.000 -0.028 0.000 0.968 40 Q CA -0.135 55.654 55.803 -0.023 0.000 0.989 40 Q CB -0.196 28.530 28.738 -0.020 0.000 0.991 40 Q HN 0.369 nan 8.270 nan 0.000 0.549 41 G N 0.674 109.452 108.800 -0.037 0.000 2.507 41 G HA2 0.174 4.135 3.960 0.000 0.000 0.271 41 G HA3 0.174 4.135 3.960 0.000 0.000 0.271 41 G C -0.139 174.745 174.900 -0.027 0.000 1.189 41 G CA -0.672 44.405 45.100 -0.039 0.000 0.859 41 G HN -0.055 nan 8.290 nan 0.000 0.542 42 K N 0.137 120.523 120.400 -0.023 0.000 2.326 42 K HA 0.401 4.721 4.320 0.000 0.000 0.275 42 K C 0.424 177.017 176.600 -0.011 0.000 1.018 42 K CA -0.121 56.158 56.287 -0.013 0.000 0.962 42 K CB 1.459 33.953 32.500 -0.010 0.000 0.953 42 K HN 0.528 nan 8.250 nan 0.000 0.475 43 A N 4.151 126.969 122.820 -0.002 0.000 2.309 43 A HA 0.445 4.765 4.320 0.000 0.000 0.298 43 A C 0.170 177.756 177.584 0.003 0.000 1.165 43 A CA -0.665 51.374 52.037 0.003 0.000 0.821 43 A CB 0.109 19.115 19.000 0.011 0.000 1.102 43 A HN 0.697 nan 8.150 nan 0.000 0.500 44 I N 2.693 123.262 120.570 -0.002 0.000 2.352 44 I HA 0.124 4.294 4.170 0.000 0.000 0.290 44 I C 0.486 176.599 176.117 -0.007 0.000 1.036 44 I CA -0.096 61.202 61.300 -0.003 0.000 1.336 44 I CB 0.852 38.841 38.000 -0.017 0.000 1.407 44 I HN 0.650 nan 8.210 nan 0.000 0.497 45 K N 4.528 124.937 120.400 0.014 0.000 2.202 45 K HA 0.539 4.859 4.320 0.000 0.000 0.264 45 K C 0.202 176.803 176.600 0.001 0.000 1.010 45 K CA -0.486 55.813 56.287 0.020 0.000 0.940 45 K CB 1.141 33.670 32.500 0.048 0.000 0.983 45 K HN 0.715 nan 8.250 nan 0.000 0.475 46 A N 1.721 124.531 122.820 -0.017 0.000 2.250 46 A HA 0.297 4.617 4.320 0.000 0.000 0.283 46 A C -0.895 176.743 177.584 0.089 0.000 1.206 46 A CA -0.424 51.550 52.037 -0.105 0.000 0.840 46 A CB 0.107 19.061 19.000 -0.076 0.000 1.220 46 A HN 0.575 nan 8.150 nan 0.000 0.505 47 W N 0.224 121.496 121.300 -0.047 0.000 2.316 47 W HA 0.408 5.068 4.660 0.000 0.000 0.321 47 W C 0.319 176.919 176.519 0.135 0.000 1.203 47 W CA -0.659 56.667 57.345 -0.032 0.000 1.214 47 W CB 0.046 29.336 29.460 -0.285 0.000 1.169 47 W HN 0.717 nan 8.180 nan 0.000 0.561 48 T N -0.175 114.588 114.554 0.348 0.000 2.792 48 T HA 0.361 4.711 4.350 0.000 0.000 0.286 48 T C 1.046 175.932 174.700 0.310 0.000 0.970 48 T CA 0.720 62.967 62.100 0.244 0.000 1.187 48 T CB 0.136 69.092 68.868 0.147 0.000 0.915 48 T HN 1.096 nan 8.240 nan 0.000 0.529 49 G N 1.485 110.428 108.800 0.239 0.000 2.176 49 G HA2 -0.190 3.770 3.960 0.000 0.000 0.232 49 G HA3 -0.190 3.770 3.960 0.000 0.000 0.232 49 G C -0.267 174.693 174.900 0.099 0.000 0.986 49 G CA -0.328 44.867 45.100 0.158 0.000 0.643 49 G HN 0.761 nan 8.290 nan 0.000 0.522 50 Y N 0.424 120.784 120.300 0.098 0.000 2.633 50 Y HA 0.761 5.311 4.550 0.000 0.000 0.339 50 Y C 0.544 176.420 175.900 -0.041 0.000 1.045 50 Y CA -0.289 57.832 58.100 0.035 0.000 1.098 50 Y CB 2.366 40.845 38.460 0.032 0.000 1.296 50 Y HN 0.689 nan 8.280 nan 0.000 0.494 51 S N -0.499 115.211 115.700 0.017 0.000 2.547 51 S HA 0.727 5.197 4.470 0.000 0.000 0.270 51 S C -2.143 172.288 174.600 -0.281 0.000 1.150 51 S CA -0.868 57.281 58.200 -0.086 0.000 0.850 51 S CB 1.054 64.231 63.200 -0.039 0.000 1.118 51 S HN 0.372 nan 8.310 nan 0.000 0.461 52 V N 2.382 122.185 119.914 -0.184 0.000 2.394 52 V HA 0.658 4.778 4.120 0.000 0.000 0.282 52 V C 0.001 176.053 176.094 -0.069 0.000 1.031 52 V CA -0.405 61.788 62.300 -0.179 0.000 0.881 52 V CB 1.430 33.184 31.823 -0.115 0.000 0.982 52 V HN 0.956 nan 8.190 nan 0.000 0.451 53 S N 4.369 120.084 115.700 0.026 0.000 2.501 53 S HA 0.693 5.163 4.470 0.000 0.000 0.301 53 S C -0.582 174.103 174.600 0.141 0.000 1.096 53 S CA -0.915 57.415 58.200 0.217 0.000 1.063 53 S CB 1.458 64.973 63.200 0.525 0.000 1.042 53 S HN 0.714 nan 8.310 nan 0.000 0.494 54 K N 1.582 122.065 120.400 0.139 0.000 2.427 54 K HA 0.630 4.950 4.320 0.000 0.000 0.252 54 K C -1.350 175.340 176.600 0.151 0.000 0.931 54 K CA -0.693 55.578 56.287 -0.027 0.000 0.793 54 K CB 1.807 34.254 32.500 -0.089 0.000 1.211 54 K HN 0.733 nan 8.250 nan 0.000 0.426 55 W N -0.563 120.665 121.300 -0.121 0.000 3.029 55 W HA 0.621 5.281 4.660 0.000 0.000 0.339 55 W C -1.033 175.346 176.519 -0.233 0.000 1.198 55 W CA -0.923 56.331 57.345 -0.151 0.000 1.148 55 W CB 0.879 30.274 29.460 -0.108 0.000 1.451 55 W HN 0.180 nan 8.180 nan 0.000 0.564 56 T N 1.852 116.402 114.554 -0.008 0.000 2.859 56 T HA 0.684 5.034 4.350 0.000 0.000 0.281 56 T C -0.815 173.867 174.700 -0.030 0.000 1.005 56 T CA -0.406 61.566 62.100 -0.214 0.000 1.025 56 T CB 1.200 69.866 68.868 -0.336 0.000 0.977 56 T HN 0.715 nan 8.240 nan 0.000 0.458 57 A N 2.470 125.254 122.820 -0.060 0.000 2.466 57 A HA 0.636 4.956 4.320 0.000 0.000 0.291 57 A C 0.222 177.798 177.584 -0.013 0.000 1.234 57 A CA -0.617 51.423 52.037 0.006 0.000 0.752 57 A CB 0.933 19.957 19.000 0.040 0.000 1.153 57 A HN 0.676 nan 8.150 nan 0.000 0.458 58 S N 0.813 116.506 115.700 -0.012 0.000 2.572 58 S HA 0.345 4.815 4.470 0.000 0.000 0.279 58 S C 0.444 175.050 174.600 0.011 0.000 1.341 58 S CA 0.103 58.301 58.200 -0.003 0.000 1.043 58 S CB -0.081 63.115 63.200 -0.006 0.000 0.887 58 S HN 1.592 nan 8.310 nan 0.000 0.516 59 C N 4.669 123.982 119.300 0.021 0.000 2.303 59 C HA 0.878 5.338 4.460 0.000 0.000 0.326 59 C C 0.724 175.728 174.990 0.023 0.000 1.285 59 C CA -0.929 58.105 59.018 0.028 0.000 1.675 59 C CB -0.655 27.111 27.740 0.043 0.000 2.289 59 C HN 0.998 nan 8.230 nan 0.000 0.512 60 A N 3.902 126.735 122.820 0.021 0.000 2.429 60 A HA 0.564 4.884 4.320 0.000 0.000 0.242 60 A C 0.824 178.420 177.584 0.020 0.000 1.088 60 A CA 0.378 52.426 52.037 0.018 0.000 0.784 60 A CB -0.197 18.814 19.000 0.018 0.000 1.038 60 A HN 2.189 nan 8.150 nan 0.000 0.501 61 A N -0.240 122.589 122.820 0.015 0.000 2.304 61 A HA 0.706 5.026 4.320 0.000 0.000 0.271 61 A C 0.378 177.969 177.584 0.012 0.000 1.091 61 A CA 0.349 52.392 52.037 0.011 0.000 0.812 61 A CB 0.241 19.245 19.000 0.007 0.000 1.056 61 A HN 2.596 nan 8.150 nan 0.000 0.489 62 A N 1.239 124.062 122.820 0.005 0.000 2.586 62 A HA 0.607 4.927 4.320 0.000 0.000 0.291 62 A C -0.747 176.830 177.584 -0.011 0.000 1.062 62 A CA -0.735 51.305 52.037 0.005 0.000 0.666 62 A CB 0.359 19.368 19.000 0.016 0.000 1.281 62 A HN 0.818 nan 8.150 nan 0.000 0.421 63 E N 0.750 120.944 120.200 -0.009 0.000 2.369 63 E HA 0.545 4.895 4.350 0.000 0.000 0.255 63 E C 0.562 177.135 176.600 -0.044 0.000 1.172 63 E CA -0.000 56.388 56.400 -0.020 0.000 0.932 63 E CB 0.583 30.279 29.700 -0.008 0.000 1.040 63 E HN 1.086 nan 8.360 nan 0.000 0.454 64 A N 1.281 124.069 122.820 -0.053 0.000 2.520 64 A HA 0.039 4.359 4.320 0.000 0.000 0.235 64 A C -0.084 177.451 177.584 -0.082 0.000 1.065 64 A CA 0.179 52.162 52.037 -0.090 0.000 0.764 64 A CB -0.271 18.692 19.000 -0.062 0.000 1.002 64 A HN 0.720 nan 8.150 nan 0.000 0.502 65 K N -1.255 119.040 120.400 -0.174 0.000 3.069 65 K HA -0.140 4.180 4.320 0.000 0.000 0.267 65 K C -0.616 176.045 176.600 0.101 0.000 1.082 65 K CA 0.796 57.073 56.287 -0.016 0.000 0.782 65 K CB -2.169 30.394 32.500 0.105 0.000 1.230 65 K HN 0.421 nan 8.250 nan 0.000 0.488 66 V N 0.928 120.838 119.914 -0.006 0.000 2.555 66 V HA 0.262 4.382 4.120 0.000 0.000 0.302 66 V C 0.470 176.656 176.094 0.153 0.000 1.038 66 V CA -0.649 61.704 62.300 0.087 0.000 0.887 66 V CB 2.092 33.940 31.823 0.043 0.000 0.991 66 V HN 0.150 nan 8.190 nan 0.000 0.434 67 T N 3.499 118.200 114.554 0.244 0.000 2.767 67 T HA 0.471 4.821 4.350 0.000 0.000 0.288 67 T C 0.114 174.971 174.700 0.263 0.000 0.963 67 T CA -0.321 61.974 62.100 0.326 0.000 1.019 67 T CB 1.019 70.095 68.868 0.347 0.000 0.923 67 T HN 0.705 nan 8.240 nan 0.000 0.468 68 S N 1.693 117.554 115.700 0.268 0.000 2.681 68 S HA 0.830 5.300 4.470 0.000 0.000 0.299 68 S C -0.154 174.602 174.600 0.260 0.000 1.113 68 S CA -1.020 57.305 58.200 0.208 0.000 1.013 68 S CB 1.554 64.832 63.200 0.130 0.000 1.076 68 S HN 0.920 nan 8.310 nan 0.000 0.534 69 A N 1.194 124.103 122.820 0.149 0.000 2.350 69 A HA 0.827 5.147 4.320 0.000 0.000 0.324 69 A C -0.870 176.677 177.584 -0.061 0.000 1.118 69 A CA -0.693 51.340 52.037 -0.007 0.000 0.783 69 A CB 0.346 19.364 19.000 0.030 0.000 1.236 69 A HN 0.758 nan 8.150 nan 0.000 0.457 70 I N 2.035 122.514 120.570 -0.152 0.000 2.478 70 I HA 0.285 4.455 4.170 0.000 0.000 0.287 70 I C 0.200 176.248 176.117 -0.115 0.000 1.042 70 I CA -0.495 60.753 61.300 -0.088 0.000 1.067 70 I CB 2.486 40.456 38.000 -0.050 0.000 1.233 70 I HN 0.744 nan 8.210 nan 0.000 0.431 71 T N 4.343 118.855 114.554 -0.072 0.000 2.851 71 T HA 0.499 4.849 4.350 0.000 0.000 0.298 71 T C 0.045 174.729 174.700 -0.027 0.000 0.977 71 T CA -0.499 61.562 62.100 -0.065 0.000 1.126 71 T CB 0.676 69.514 68.868 -0.050 0.000 0.916 71 T HN 0.302 nan 8.240 nan 0.000 0.529 72 I N 3.191 123.750 120.570 -0.018 0.000 2.421 72 I HA 0.116 4.286 4.170 0.000 0.000 0.291 72 I C 0.575 176.713 176.117 0.036 0.000 1.089 72 I CA -0.055 61.290 61.300 0.076 0.000 1.354 72 I CB 0.236 38.279 38.000 0.072 0.000 1.413 72 I HN 0.629 nan 8.210 nan 0.000 0.513 73 S N 7.236 122.946 115.700 0.016 0.000 2.442 73 S HA 0.478 4.948 4.470 0.000 0.000 0.297 73 S C -0.030 174.313 174.600 -0.428 0.000 1.131 73 S CA -0.661 57.448 58.200 -0.151 0.000 1.092 73 S CB 1.137 64.256 63.200 -0.135 0.000 0.998 73 S HN 0.383 nan 8.310 nan 0.000 0.478 74 L N 5.835 126.792 121.223 -0.443 0.000 2.410 74 L HA 0.278 4.618 4.340 0.000 0.000 0.273 74 L C -1.661 174.797 176.870 -0.687 0.000 1.152 74 L CA -1.485 52.941 54.840 -0.690 0.000 0.855 74 L CB 0.382 42.190 42.059 -0.419 0.000 1.129 74 L HN 0.378 nan 8.230 nan 0.000 0.463 75 P HA 0.149 nan 4.420 nan 0.000 0.277 75 P C -0.250 176.852 177.300 -0.331 0.000 1.240 75 P CA -0.468 62.310 63.100 -0.536 0.000 0.798 75 P CB 0.871 32.279 31.700 -0.487 0.000 0.979 76 N N 1.523 120.097 118.700 -0.210 0.000 2.069 76 N HA -0.267 4.473 4.740 0.000 0.000 0.196 76 N C 1.393 176.840 175.510 -0.105 0.000 1.024 76 N CA 2.176 55.143 53.050 -0.138 0.000 0.869 76 N CB -0.655 37.779 38.487 -0.090 0.000 1.035 76 N HN 0.569 nan 8.380 nan 0.000 0.434 77 E N 0.650 120.802 120.200 -0.081 0.000 2.070 77 E HA -0.135 4.215 4.350 0.000 0.000 0.197 77 E C 0.735 177.285 176.600 -0.083 0.000 1.004 77 E CA 0.885 57.264 56.400 -0.035 0.000 0.805 77 E CB -0.417 29.281 29.700 -0.003 0.000 0.744 77 E HN 0.424 nan 8.360 nan 0.000 0.451 78 L N 0.590 121.718 121.223 -0.157 0.000 2.922 78 L HA 0.239 4.579 4.340 0.000 0.000 0.244 78 L C 1.101 177.829 176.870 -0.236 0.000 1.324 78 L CA -0.038 54.664 54.840 -0.229 0.000 1.172 78 L CB -0.042 41.843 42.059 -0.290 0.000 1.545 78 L HN 0.021 nan 8.230 nan 0.000 0.438 79 S N -1.448 114.137 115.700 -0.192 0.000 2.653 79 S HA 0.083 4.553 4.470 0.000 0.000 0.259 79 S C 0.976 175.479 174.600 -0.161 0.000 1.076 79 S CA -0.151 57.942 58.200 -0.178 0.000 1.051 79 S CB 0.471 63.575 63.200 -0.160 0.000 0.994 79 S HN 0.568 nan 8.310 nan 0.000 0.552 80 S N 1.227 116.823 115.700 -0.173 0.000 2.589 80 S HA 0.270 4.740 4.470 0.000 0.000 0.265 80 S C 0.798 175.240 174.600 -0.264 0.000 1.342 80 S CA -0.383 57.700 58.200 -0.195 0.000 1.005 80 S CB 0.495 63.543 63.200 -0.254 0.000 0.909 80 S HN 0.395 nan 8.310 nan 0.000 0.555 81 E N 0.440 120.503 120.200 -0.229 0.000 2.110 81 E HA -0.155 4.195 4.350 0.000 0.000 0.193 81 E C 2.306 178.746 176.600 -0.268 0.000 0.988 81 E CA 0.647 56.924 56.400 -0.206 0.000 0.804 81 E CB -0.041 29.579 29.700 -0.133 0.000 0.745 81 E HN 0.608 nan 8.360 nan 0.000 0.458 82 R N 0.574 120.823 120.500 -0.419 0.000 2.070 82 R HA -0.112 4.228 4.340 0.000 0.000 0.233 82 R C 2.114 178.181 176.300 -0.388 0.000 1.137 82 R CA 1.353 57.197 56.100 -0.426 0.000 0.945 82 R CB -0.152 29.744 30.300 -0.674 0.000 0.845 82 R HN 0.189 nan 8.270 nan 0.000 0.430 83 N N 0.581 118.977 118.700 -0.507 0.000 2.223 83 N HA -0.175 4.565 4.740 0.000 0.000 0.185 83 N C 1.528 176.879 175.510 -0.265 0.000 1.016 83 N CA 0.982 53.827 53.050 -0.343 0.000 0.863 83 N CB -0.015 38.281 38.487 -0.317 0.000 0.983 83 N HN 0.230 nan 8.380 nan 0.000 0.429 84 K N 0.762 121.017 120.400 -0.241 0.000 2.280 84 K HA -0.096 4.224 4.320 0.000 0.000 0.202 84 K C 1.021 177.533 176.600 -0.146 0.000 1.047 84 K CA 0.912 57.087 56.287 -0.186 0.000 0.942 84 K CB 0.156 32.559 32.500 -0.161 0.000 0.739 84 K HN 0.071 nan 8.250 nan 0.000 0.457 85 Q N 0.158 119.873 119.800 -0.142 0.000 2.220 85 Q HA 0.121 4.461 4.340 0.000 0.000 0.205 85 Q C -1.002 174.952 176.000 -0.076 0.000 0.865 85 Q CA -0.224 55.522 55.803 -0.095 0.000 0.960 85 Q CB 0.513 29.203 28.738 -0.080 0.000 1.097 85 Q HN 0.027 nan 8.270 nan 0.000 0.493 86 L N 1.067 122.229 121.223 -0.102 0.000 2.461 86 L HA 0.082 4.422 4.340 0.000 0.000 0.272 86 L C 0.334 177.204 176.870 0.001 0.000 1.197 86 L CA 0.686 55.488 54.840 -0.065 0.000 0.836 86 L CB 0.334 42.327 42.059 -0.109 0.000 1.105 86 L HN 0.001 nan 8.230 nan 0.000 0.477 87 K N 1.132 121.558 120.400 0.044 0.000 2.144 87 K HA 0.468 4.788 4.320 0.000 0.000 0.270 87 K C -0.781 175.953 176.600 0.224 0.000 1.005 87 K CA -0.755 55.601 56.287 0.116 0.000 0.932 87 K CB 1.346 33.925 32.500 0.130 0.000 1.021 87 K HN 0.256 nan 8.250 nan 0.000 0.462 88 V N 1.934 121.982 119.914 0.223 0.000 2.686 88 V HA 0.260 4.380 4.120 0.000 0.000 0.295 88 V C 0.899 177.165 176.094 0.287 0.000 1.057 88 V CA -0.113 62.334 62.300 0.246 0.000 1.012 88 V CB 1.371 33.284 31.823 0.151 0.000 1.006 88 V HN 1.049 nan 8.190 nan 0.000 0.477 89 G N 3.834 112.742 108.800 0.181 0.000 3.410 89 G HA2 0.346 4.306 3.960 0.000 0.000 0.189 89 G HA3 0.346 4.306 3.960 0.000 0.000 0.189 89 G C -0.038 174.795 174.900 -0.111 0.000 1.404 89 G CA -0.852 44.211 45.100 -0.062 0.000 0.898 89 G HN 0.716 nan 8.290 nan 0.000 0.650 90 R N -0.503 119.754 120.500 -0.405 0.000 2.490 90 R HA 0.584 4.924 4.340 0.000 0.000 0.278 90 R C -1.279 174.982 176.300 -0.065 0.000 1.069 90 R CA -0.414 55.591 56.100 -0.158 0.000 1.080 90 R CB 1.459 31.617 30.300 -0.236 0.000 1.030 90 R HN 0.134 nan 8.270 nan 0.000 0.491 91 V N 3.510 123.494 119.914 0.117 0.000 2.604 91 V HA 0.358 4.478 4.120 0.000 0.000 0.305 91 V C -0.822 175.407 176.094 0.224 0.000 1.043 91 V CA -1.008 61.370 62.300 0.131 0.000 0.888 91 V CB 1.637 33.545 31.823 0.141 0.000 0.995 91 V HN 0.612 nan 8.190 nan 0.000 0.429 92 L N 5.536 126.822 121.223 0.105 0.000 2.362 92 L HA 0.768 5.108 4.340 0.000 0.000 0.275 92 L C -1.222 175.730 176.870 0.136 0.000 0.998 92 L CA -0.410 54.498 54.840 0.112 0.000 0.820 92 L CB 1.650 43.747 42.059 0.064 0.000 1.270 92 L HN 0.619 nan 8.230 nan 0.000 0.415 93 L N 5.085 126.420 121.223 0.186 0.000 2.325 93 L HA 0.579 4.920 4.340 0.000 0.000 0.281 93 L C -1.232 175.795 176.870 0.260 0.000 1.004 93 L CA 0.108 55.072 54.840 0.207 0.000 0.823 93 L CB 1.272 43.480 42.059 0.248 0.000 1.236 93 L HN 0.738 nan 8.230 nan 0.000 0.415 94 W N 5.018 126.323 121.300 0.009 0.000 2.481 94 W HA 0.711 5.371 4.660 0.000 0.000 0.369 94 W C -1.024 175.510 176.519 0.025 0.000 1.235 94 W CA -0.255 57.075 57.345 -0.025 0.000 1.344 94 W CB 1.454 30.867 29.460 -0.079 0.000 1.360 94 W HN 0.396 nan 8.180 nan 0.000 0.658 95 L N 2.069 123.554 121.223 0.436 0.000 2.666 95 L HA 0.419 4.759 4.340 0.000 0.000 0.258 95 L C -0.168 176.884 176.870 0.304 0.000 0.991 95 L CA -0.160 54.868 54.840 0.313 0.000 0.916 95 L CB 0.904 43.077 42.059 0.190 0.000 1.199 95 L HN 0.510 nan 8.230 nan 0.000 0.439 96 G N 4.635 113.689 108.800 0.423 0.000 3.286 96 G HA2 0.469 4.429 3.960 0.000 0.000 0.303 96 G HA3 0.469 4.429 3.960 0.000 0.000 0.303 96 G C -0.389 174.645 174.900 0.224 0.000 0.974 96 G CA -0.396 44.918 45.100 0.357 0.000 1.635 96 G HN 0.394 nan 8.290 nan 0.000 0.535 97 L N 0.897 122.209 121.223 0.148 0.000 2.371 97 L HA 0.677 5.017 4.340 0.000 0.000 0.272 97 L C 0.471 177.391 176.870 0.082 0.000 1.124 97 L CA -1.316 53.586 54.840 0.103 0.000 0.816 97 L CB 0.203 42.309 42.059 0.078 0.000 1.129 97 L HN 0.260 nan 8.230 nan 0.000 0.448 98 L N 1.446 122.710 121.223 0.069 0.000 2.467 98 L HA 0.377 4.718 4.340 0.000 0.000 0.270 98 L C -1.132 175.761 176.870 0.039 0.000 1.205 98 L CA -0.709 54.164 54.840 0.055 0.000 0.828 98 L CB -0.971 41.116 42.059 0.048 0.000 1.101 98 L HN 0.554 nan 8.230 nan 0.000 0.479 99 P HA -0.217 nan 4.420 nan 0.000 0.218 99 P C 0.600 177.911 177.300 0.017 0.000 1.147 99 P CA 1.862 64.976 63.100 0.022 0.000 0.827 99 P CB -0.001 31.711 31.700 0.021 0.000 0.778 100 S N -1.522 114.189 115.700 0.017 0.000 2.597 100 S HA 0.188 4.658 4.470 0.000 0.000 0.224 100 S C 0.928 175.534 174.600 0.010 0.000 0.955 100 S CA -0.532 57.675 58.200 0.012 0.000 0.933 100 S CB -0.429 62.778 63.200 0.011 0.000 0.788 100 S HN -0.076 nan 8.310 nan 0.000 0.488 101 V N 2.470 122.392 119.914 0.013 0.000 3.133 101 V HA 0.394 4.514 4.120 0.000 0.000 0.305 101 V C 1.212 177.309 176.094 0.006 0.000 1.084 101 V CA 0.450 62.756 62.300 0.010 0.000 1.089 101 V CB 1.487 33.320 31.823 0.017 0.000 1.073 101 V HN 0.568 nan 8.190 nan 0.000 0.477 102 S N -0.314 115.387 115.700 0.001 0.000 3.330 102 S HA 0.260 4.730 4.470 0.000 0.000 0.259 102 S C 0.952 175.551 174.600 -0.001 0.000 1.095 102 S CA 0.319 58.519 58.200 -0.000 0.000 0.841 102 S CB -0.267 62.931 63.200 -0.003 0.000 0.890 102 S HN 1.023 nan 8.310 nan 0.000 0.446 103 G N 2.663 111.457 108.800 -0.010 0.000 2.631 103 G HA2 0.431 4.391 3.960 0.000 0.000 0.271 103 G HA3 0.431 4.391 3.960 0.000 0.000 0.271 103 G C 0.080 174.981 174.900 0.002 0.000 1.302 103 G CA 0.233 45.327 45.100 -0.011 0.000 1.002 103 G HN 0.660 nan 8.290 nan 0.000 0.519 104 T N -2.438 112.127 114.554 0.018 0.000 2.907 104 T HA 0.493 4.843 4.350 0.000 0.000 0.298 104 T C -0.193 174.542 174.700 0.058 0.000 1.017 104 T CA -0.615 61.516 62.100 0.051 0.000 1.118 104 T CB 1.504 70.422 68.868 0.084 0.000 0.948 104 T HN 0.392 nan 8.240 nan 0.000 0.531 105 V N 2.791 122.755 119.914 0.084 0.000 2.735 105 V HA 0.648 4.768 4.120 0.000 0.000 0.310 105 V C -0.259 175.943 176.094 0.181 0.000 1.061 105 V CA -1.007 61.359 62.300 0.109 0.000 0.913 105 V CB 1.996 33.867 31.823 0.079 0.000 1.005 105 V HN 0.951 nan 8.190 nan 0.000 0.428 106 K N 1.906 122.471 120.400 0.276 0.000 2.502 106 K HA 0.856 5.176 4.320 0.000 0.000 0.257 106 K C -1.183 175.746 176.600 0.550 0.000 0.938 106 K CA -0.606 55.893 56.287 0.353 0.000 0.819 106 K CB 2.522 35.141 32.500 0.197 0.000 1.333 106 K HN 0.709 nan 8.250 nan 0.000 0.434 107 S N 0.215 116.218 115.700 0.505 0.000 2.638 107 S HA 0.741 5.211 4.470 0.000 0.000 0.274 107 S C -1.433 173.287 174.600 0.200 0.000 1.157 107 S CA -0.739 57.678 58.200 0.362 0.000 0.826 107 S CB 1.451 64.801 63.200 0.250 0.000 1.139 107 S HN 0.871 nan 8.310 nan 0.000 0.474 108 C N -0.544 118.805 119.300 0.082 0.000 3.275 108 C HA 0.753 5.213 4.460 0.000 0.000 0.345 108 C C -1.596 173.448 174.990 0.091 0.000 1.257 108 C CA -0.814 58.263 59.018 0.098 0.000 1.203 108 C CB 0.088 27.764 27.740 -0.107 0.000 1.492 108 C HN 0.616 nan 8.230 nan 0.000 0.484 109 V N 2.613 122.586 119.914 0.099 0.000 2.326 109 V HA 0.769 4.889 4.120 0.000 0.000 0.281 109 V C 0.591 176.711 176.094 0.044 0.000 1.015 109 V CA 0.493 62.766 62.300 -0.045 0.000 0.823 109 V CB 1.172 32.852 31.823 -0.238 0.000 1.009 109 V HN 1.262 nan 8.190 nan 0.000 0.436 110 T N 1.062 115.687 114.554 0.118 0.000 2.773 110 T HA 0.620 4.970 4.350 0.000 0.000 0.278 110 T C -0.342 174.465 174.700 0.178 0.000 1.011 110 T CA -0.960 61.246 62.100 0.176 0.000 1.014 110 T CB 1.730 70.675 68.868 0.127 0.000 1.293 110 T HN 0.481 nan 8.240 nan 0.000 0.554 111 E N 1.344 121.644 120.200 0.166 0.000 2.338 111 E HA 0.265 4.615 4.350 0.000 0.000 0.272 111 E C -0.257 176.429 176.600 0.144 0.000 1.029 111 E CA -0.429 56.051 56.400 0.133 0.000 0.872 111 E CB 0.408 30.174 29.700 0.109 0.000 1.015 111 E HN 0.567 nan 8.360 nan 0.000 0.417 112 T N 3.769 118.393 114.554 0.116 0.000 2.500 112 T HA -0.120 4.230 4.350 0.000 0.000 0.241 112 T C 0.173 174.969 174.700 0.160 0.000 1.075 112 T CA 0.371 62.560 62.100 0.149 0.000 1.323 112 T CB -0.293 68.619 68.868 0.073 0.000 1.061 112 T HN 0.305 nan 8.240 nan 0.000 0.498 113 Q N 1.965 121.902 119.800 0.227 0.000 2.354 113 Q HA 0.258 4.598 4.340 0.000 0.000 0.244 113 Q C 1.618 177.665 176.000 0.078 0.000 0.969 113 Q CA 0.073 55.925 55.803 0.081 0.000 0.885 113 Q CB 0.803 29.488 28.738 -0.087 0.000 1.241 113 Q HN 0.717 nan 8.270 nan 0.000 0.461 114 T N -2.452 112.122 114.554 0.034 0.000 3.043 114 T HA 0.092 4.442 4.350 0.000 0.000 0.263 114 T C 0.204 174.919 174.700 0.025 0.000 1.094 114 T CA 0.471 62.592 62.100 0.035 0.000 1.127 114 T CB 0.153 69.035 68.868 0.023 0.000 0.905 114 T HN 0.460 nan 8.240 nan 0.000 0.490 115 T N 1.343 115.892 114.554 -0.008 0.000 2.906 115 T HA 0.681 5.032 4.350 0.000 0.000 0.302 115 T C 1.301 175.945 174.700 -0.094 0.000 1.002 115 T CA -0.293 61.796 62.100 -0.018 0.000 0.988 115 T CB 1.545 70.403 68.868 -0.016 0.000 0.972 115 T HN 0.154 nan 8.240 nan 0.000 0.447 116 A N 3.012 125.788 122.820 -0.074 0.000 1.940 116 A HA -0.097 4.223 4.320 0.000 0.000 0.221 116 A C 2.390 179.778 177.584 -0.328 0.000 1.190 116 A CA 2.233 54.117 52.037 -0.256 0.000 0.647 116 A CB -0.820 18.232 19.000 0.086 0.000 0.821 116 A HN 0.956 nan 8.150 nan 0.000 0.457 117 A N -1.025 121.755 122.820 -0.068 0.000 2.216 117 A HA 0.353 4.673 4.320 0.000 0.000 0.214 117 A C 2.114 179.712 177.584 0.024 0.000 1.160 117 A CA 1.469 53.530 52.037 0.040 0.000 0.725 117 A CB -0.619 18.403 19.000 0.036 0.000 0.784 117 A HN 1.074 nan 8.150 nan 0.000 0.472 118 A N 0.104 122.872 122.820 -0.086 0.000 2.132 118 A HA 0.134 4.454 4.320 0.000 0.000 0.213 118 A C 2.284 179.805 177.584 -0.106 0.000 1.154 118 A CA 1.242 53.241 52.037 -0.063 0.000 0.753 118 A CB -0.651 18.312 19.000 -0.062 0.000 0.826 118 A HN 0.787 nan 8.150 nan 0.000 0.469 119 S N 0.088 115.621 115.700 -0.278 0.000 2.365 119 S HA -0.241 4.229 4.470 0.000 0.000 0.225 119 S C 1.531 175.969 174.600 -0.270 0.000 1.039 119 S CA 1.649 59.636 58.200 -0.354 0.000 1.033 119 S CB -0.965 61.815 63.200 -0.699 0.000 0.887 119 S HN 0.407 nan 8.310 nan 0.000 0.447 120 F N 2.247 122.149 119.950 -0.079 0.000 2.408 120 F HA 0.046 4.573 4.527 0.000 0.000 0.300 120 F C 2.713 178.490 175.800 -0.038 0.000 1.090 120 F CA 0.966 58.940 58.000 -0.043 0.000 1.427 120 F CB -0.489 38.461 39.000 -0.085 0.000 1.070 120 F HN 0.291 nan 8.300 nan 0.000 0.549 121 Q N -0.885 118.967 119.800 0.086 0.000 2.392 121 Q HA 0.062 4.402 4.340 0.000 0.000 0.203 121 Q C 1.277 177.289 176.000 0.020 0.000 0.917 121 Q CA 0.492 56.322 55.803 0.045 0.000 0.939 121 Q CB 0.464 29.216 28.738 0.022 0.000 1.063 121 Q HN 0.304 nan 8.270 nan 0.000 0.516 122 V N -0.763 119.153 119.914 0.003 0.000 3.432 122 V HA 0.276 4.396 4.120 0.000 0.000 0.298 122 V C 0.447 176.544 176.094 0.005 0.000 1.464 122 V CA -0.054 62.245 62.300 -0.002 0.000 1.046 122 V CB 0.607 32.424 31.823 -0.010 0.000 0.887 122 V HN 0.127 nan 8.190 nan 0.000 0.441 123 A N 0.733 123.559 122.820 0.009 0.000 2.492 123 A HA 0.425 4.745 4.320 0.000 0.000 0.254 123 A C 0.956 178.581 177.584 0.069 0.000 1.091 123 A CA 0.068 52.133 52.037 0.047 0.000 0.768 123 A CB 0.087 19.103 19.000 0.026 0.000 1.028 123 A HN 0.445 nan 8.150 nan 0.000 0.498 124 L N 1.225 122.508 121.223 0.099 0.000 2.599 124 L HA 0.255 4.595 4.340 0.000 0.000 0.230 124 L C 0.947 177.838 176.870 0.035 0.000 1.141 124 L CA 0.854 55.729 54.840 0.058 0.000 0.877 124 L CB -0.570 41.514 42.059 0.042 0.000 1.009 124 L HN 0.841 nan 8.230 nan 0.000 0.447 125 A N -0.394 122.469 122.820 0.072 0.000 2.547 125 A HA 0.607 4.927 4.320 0.000 0.000 0.298 125 A C -1.275 176.343 177.584 0.055 0.000 1.062 125 A CA -0.381 51.632 52.037 -0.041 0.000 0.748 125 A CB 1.297 20.088 19.000 -0.347 0.000 1.288 125 A HN -0.189 nan 8.150 nan 0.000 0.396 126 V N 1.220 121.171 119.914 0.061 0.000 2.656 126 V HA 0.755 4.875 4.120 0.000 0.000 0.307 126 V C 0.466 176.631 176.094 0.118 0.000 1.051 126 V CA -0.100 62.286 62.300 0.143 0.000 0.893 126 V CB 2.017 33.979 31.823 0.231 0.000 0.999 126 V HN 1.657 nan 8.190 nan 0.000 0.426 127 A N 2.836 125.751 122.820 0.159 0.000 2.478 127 A HA 0.559 4.879 4.320 0.000 0.000 0.327 127 A C -0.384 177.291 177.584 0.152 0.000 1.431 127 A CA -0.192 51.920 52.037 0.124 0.000 1.014 127 A CB -0.088 18.993 19.000 0.134 0.000 1.143 127 A HN 0.762 nan 8.150 nan 0.000 0.532 128 D N 1.900 122.363 120.400 0.105 0.000 2.168 128 D HA 0.146 4.786 4.640 0.000 0.000 0.246 128 D C 0.725 177.060 176.300 0.058 0.000 1.050 128 D CA -0.440 53.616 54.000 0.092 0.000 0.857 128 D CB 1.026 41.864 40.800 0.064 0.000 1.169 128 D HN 0.478 nan 8.370 nan 0.000 0.453 129 N N 1.825 120.561 118.700 0.059 0.000 2.398 129 N HA -0.097 4.643 4.740 0.000 0.000 0.188 129 N C 0.919 176.440 175.510 0.018 0.000 1.122 129 N CA 0.045 53.115 53.050 0.034 0.000 0.866 129 N CB 0.221 38.732 38.487 0.041 0.000 0.970 129 N HN 0.163 nan 8.380 nan 0.000 0.462 130 S N -0.250 115.463 115.700 0.022 0.000 2.461 130 S HA 0.068 4.539 4.470 0.000 0.000 0.228 130 S C 0.488 175.088 174.600 0.001 0.000 1.005 130 S CA 0.183 58.390 58.200 0.012 0.000 0.942 130 S CB 0.011 63.220 63.200 0.014 0.000 0.776 130 S HN 0.322 nan 8.310 nan 0.000 0.514 131 K N 1.088 121.487 120.400 -0.002 0.000 2.123 131 K HA 0.255 4.575 4.320 0.000 0.000 0.248 131 K C 0.255 176.839 176.600 -0.027 0.000 0.969 131 K CA -0.724 55.555 56.287 -0.014 0.000 0.882 131 K CB 0.539 33.031 32.500 -0.012 0.000 1.080 131 K HN -0.049 nan 8.250 nan 0.000 0.441 132 D N 0.637 121.016 120.400 -0.034 0.000 2.149 132 D HA -0.138 4.502 4.640 0.000 0.000 0.194 132 D C 0.639 176.898 176.300 -0.068 0.000 1.001 132 D CA 1.621 55.593 54.000 -0.047 0.000 0.849 132 D CB 0.182 40.955 40.800 -0.045 0.000 0.939 132 D HN 0.324 nan 8.370 nan 0.000 0.449 133 V N -0.937 118.933 119.914 -0.073 0.000 2.435 133 V HA 0.407 4.527 4.120 0.000 0.000 0.290 133 V C 0.298 176.337 176.094 -0.092 0.000 1.030 133 V CA -0.776 61.460 62.300 -0.106 0.000 0.881 133 V CB 2.091 33.849 31.823 -0.108 0.000 0.983 133 V HN -0.215 nan 8.190 nan 0.000 0.445 134 V N 4.262 124.102 119.914 -0.122 0.000 2.306 134 V HA 0.774 4.894 4.120 0.000 0.000 0.286 134 V C 0.696 176.747 176.094 -0.071 0.000 1.404 134 V CA 0.659 62.915 62.300 -0.072 0.000 1.467 134 V CB -0.583 31.205 31.823 -0.058 0.000 1.459 134 V HN 1.262 nan 8.190 nan 0.000 0.518 135 A N 1.312 124.092 122.820 -0.067 0.000 2.566 135 A HA 1.016 5.336 4.320 0.000 0.000 0.292 135 A C -0.676 176.882 177.584 -0.042 0.000 1.112 135 A CA -0.245 51.767 52.037 -0.042 0.000 0.707 135 A CB 2.039 20.977 19.000 -0.103 0.000 1.302 135 A HN 0.910 nan 8.150 nan 0.000 0.409 136 A N 0.680 123.474 122.820 -0.044 0.000 2.422 136 A HA 0.779 5.100 4.320 0.000 0.000 0.302 136 A C -0.731 176.667 177.584 -0.311 0.000 1.041 136 A CA -0.281 51.644 52.037 -0.187 0.000 0.708 136 A CB 1.224 20.141 19.000 -0.138 0.000 1.257 136 A HN 1.036 nan 8.150 nan 0.000 0.414 137 M N 1.136 120.463 119.600 -0.455 0.000 2.664 137 M HA 0.655 5.136 4.480 0.000 0.000 0.314 137 M C -1.841 174.100 176.300 -0.599 0.000 1.200 137 M CA -0.523 54.563 55.300 -0.356 0.000 0.916 137 M CB 1.915 34.427 32.600 -0.146 0.000 1.717 137 M HN 0.698 nan 8.290 nan 0.000 0.470 138 Y N 1.810 122.146 120.300 0.061 0.000 2.584 138 Y HA 0.394 4.944 4.550 0.000 0.000 0.358 138 Y C -2.411 173.523 175.900 0.056 0.000 1.028 138 Y CA -1.922 56.218 58.100 0.067 0.000 1.148 138 Y CB -0.137 38.450 38.460 0.211 0.000 1.126 138 Y HN 0.363 nan 8.280 nan 0.000 0.658 139 P HA 0.150 nan 4.420 nan 0.000 0.276 139 P C 0.381 177.754 177.300 0.121 0.000 1.244 139 P CA -0.025 63.152 63.100 0.128 0.000 0.801 139 P CB 0.862 32.617 31.700 0.092 0.000 1.006 140 E N -2.473 117.818 120.200 0.151 0.000 3.343 140 E HA -0.274 4.076 4.350 0.000 0.000 0.281 140 E C 0.268 176.900 176.600 0.053 0.000 0.914 140 E CA 1.789 58.251 56.400 0.103 0.000 0.884 140 E CB -1.825 27.911 29.700 0.060 0.000 1.445 140 E HN 0.630 nan 8.360 nan 0.000 0.468 141 A N -1.172 121.664 122.820 0.027 0.000 2.330 141 A HA 0.637 4.957 4.320 0.000 0.000 0.329 141 A C 0.424 177.987 177.584 -0.034 0.000 1.135 141 A CA 0.064 52.012 52.037 -0.148 0.000 0.817 141 A CB 0.640 19.433 19.000 -0.345 0.000 1.269 141 A HN 0.067 nan 8.150 nan 0.000 0.469 142 F N -1.312 118.665 119.950 0.045 0.000 2.890 142 F HA -0.217 4.310 4.527 0.000 0.000 0.346 142 F C 1.024 176.864 175.800 0.067 0.000 0.660 142 F CA 1.343 59.360 58.000 0.029 0.000 1.091 142 F CB -1.964 37.029 39.000 -0.012 0.000 1.535 142 F HN 0.660 nan 8.300 nan 0.000 0.314 143 K N 0.672 121.220 120.400 0.247 0.000 2.440 143 K HA 0.303 4.623 4.320 0.000 0.000 0.270 143 K C 1.469 178.187 176.600 0.197 0.000 0.980 143 K CA 0.935 57.359 56.287 0.228 0.000 0.953 143 K CB 0.014 32.637 32.500 0.205 0.000 0.925 143 K HN 0.437 nan 8.250 nan 0.000 0.497 144 G N 2.137 111.063 108.800 0.210 0.000 2.196 144 G HA2 -0.302 3.658 3.960 0.000 0.000 0.268 144 G HA3 -0.302 3.658 3.960 0.000 0.000 0.268 144 G C 0.385 175.363 174.900 0.131 0.000 0.975 144 G CA 0.368 45.569 45.100 0.167 0.000 0.648 144 G HN 0.549 nan 8.290 nan 0.000 0.538 145 I N 1.098 121.750 120.570 0.136 0.000 2.823 145 I HA 0.232 4.402 4.170 0.000 0.000 0.290 145 I C 1.132 177.293 176.117 0.075 0.000 1.091 145 I CA -0.061 61.298 61.300 0.098 0.000 1.365 145 I CB 0.827 38.889 38.000 0.102 0.000 1.427 145 I HN 0.028 nan 8.210 nan 0.000 0.583 146 T N 4.894 119.472 114.554 0.040 0.000 2.897 146 T HA 0.093 4.443 4.350 0.000 0.000 0.294 146 T C 0.963 175.662 174.700 -0.002 0.000 1.004 146 T CA -0.509 61.599 62.100 0.014 0.000 1.106 146 T CB 1.222 70.086 68.868 -0.007 0.000 0.949 146 T HN 0.342 nan 8.240 nan 0.000 0.520 147 L N 2.599 123.811 121.223 -0.019 0.000 2.129 147 L HA -0.094 4.246 4.340 0.000 0.000 0.212 147 L C 2.365 179.203 176.870 -0.053 0.000 1.087 147 L CA 1.831 56.650 54.840 -0.034 0.000 0.757 147 L CB -0.648 41.349 42.059 -0.103 0.000 0.896 147 L HN 0.835 nan 8.230 nan 0.000 0.434 148 E N -1.496 118.664 120.200 -0.066 0.000 2.107 148 E HA -0.240 4.110 4.350 0.000 0.000 0.191 148 E C 2.101 178.671 176.600 -0.050 0.000 0.982 148 E CA 0.819 57.177 56.400 -0.070 0.000 0.809 148 E CB -0.036 29.621 29.700 -0.072 0.000 0.756 148 E HN 0.623 nan 8.360 nan 0.000 0.459 149 Q N 0.228 120.007 119.800 -0.035 0.000 2.124 149 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 149 Q C 2.319 178.295 176.000 -0.040 0.000 0.977 149 Q CA 1.280 57.068 55.803 -0.025 0.000 0.850 149 Q CB -0.089 28.647 28.738 -0.003 0.000 0.901 149 Q HN 0.293 nan 8.270 nan 0.000 0.429 150 L N 0.460 121.652 121.223 -0.052 0.000 1.970 150 L HA -0.177 4.163 4.340 0.000 0.000 0.212 150 L C 2.115 178.938 176.870 -0.079 0.000 1.071 150 L CA 2.408 57.190 54.840 -0.098 0.000 0.751 150 L CB -0.916 41.101 42.059 -0.071 0.000 0.889 150 L HN 0.126 nan 8.230 nan 0.000 0.432 151 A N -0.850 121.940 122.820 -0.049 0.000 2.024 151 A HA -0.038 4.282 4.320 0.000 0.000 0.220 151 A C 2.312 179.864 177.584 -0.054 0.000 1.164 151 A CA 1.973 53.981 52.037 -0.049 0.000 0.643 151 A CB -1.013 17.946 19.000 -0.070 0.000 0.806 151 A HN 0.687 nan 8.150 nan 0.000 0.451 152 A N 0.261 123.051 122.820 -0.049 0.000 1.881 152 A HA 0.075 4.396 4.320 0.000 0.000 0.210 152 A C 1.315 178.881 177.584 -0.029 0.000 1.239 152 A CA 1.145 53.159 52.037 -0.038 0.000 0.629 152 A CB -0.142 18.839 19.000 -0.032 0.000 0.906 152 A HN 0.466 nan 8.150 nan 0.000 0.460 153 D N -0.260 120.126 120.400 -0.024 0.000 2.358 153 D HA 0.300 4.940 4.640 0.000 0.000 0.224 153 D C 0.027 176.324 176.300 -0.005 0.000 1.123 153 D CA 0.164 54.161 54.000 -0.005 0.000 0.833 153 D CB 0.097 40.906 40.800 0.014 0.000 0.946 153 D HN 0.335 nan 8.370 nan 0.000 0.505 154 L N 0.088 121.282 121.223 -0.048 0.000 2.371 154 L HA 0.569 4.909 4.340 0.000 0.000 0.262 154 L C -0.160 176.642 176.870 -0.113 0.000 1.006 154 L CA -0.728 54.067 54.840 -0.076 0.000 0.818 154 L CB 2.486 44.428 42.059 -0.195 0.000 1.354 154 L HN -0.096 nan 8.230 nan 0.000 0.415 155 T N -1.118 113.348 114.554 -0.148 0.000 2.883 155 T HA 0.682 5.033 4.350 0.000 0.000 0.301 155 T C -0.727 173.731 174.700 -0.404 0.000 1.158 155 T CA -0.670 61.258 62.100 -0.286 0.000 1.007 155 T CB 1.695 70.330 68.868 -0.388 0.000 1.186 155 T HN 0.349 nan 8.240 nan 0.000 0.499 156 I N 1.993 122.322 120.570 -0.402 0.000 2.385 156 I HA 0.448 4.618 4.170 0.000 0.000 0.294 156 I C -0.975 174.858 176.117 -0.473 0.000 0.988 156 I CA -0.985 60.136 61.300 -0.298 0.000 1.265 156 I CB 1.010 38.931 38.000 -0.131 0.000 1.388 156 I HN 0.621 nan 8.210 nan 0.000 0.480 157 Y N 5.740 126.043 120.300 0.005 0.000 2.409 157 Y HA 0.605 5.155 4.550 0.000 0.000 0.343 157 Y C -0.547 175.449 175.900 0.161 0.000 0.973 157 Y CA -0.884 57.249 58.100 0.057 0.000 1.064 157 Y CB 1.936 40.384 38.460 -0.021 0.000 1.207 157 Y HN 0.335 nan 8.280 nan 0.000 0.452 158 L N 4.532 125.984 121.223 0.383 0.000 2.385 158 L HA 0.595 4.935 4.340 0.000 0.000 0.273 158 L C -1.917 175.195 176.870 0.403 0.000 0.990 158 L CA -0.915 54.138 54.840 0.355 0.000 0.821 158 L CB 1.378 43.559 42.059 0.202 0.000 1.279 158 L HN 0.605 nan 8.230 nan 0.000 0.412 159 Y N 3.838 124.296 120.300 0.263 0.000 2.512 159 Y HA 0.833 5.383 4.550 0.000 0.000 0.348 159 Y C -0.962 174.965 175.900 0.045 0.000 0.990 159 Y CA -0.222 57.944 58.100 0.110 0.000 1.033 159 Y CB 2.149 40.563 38.460 -0.077 0.000 1.259 159 Y HN 0.770 nan 8.280 nan 0.000 0.461 160 S N 1.191 116.313 115.700 -0.963 0.000 2.537 160 S HA 0.314 4.784 4.470 0.000 0.000 0.270 160 S C -0.310 173.744 174.600 -0.909 0.000 1.142 160 S CA -0.298 57.498 58.200 -0.673 0.000 0.870 160 S CB 1.109 64.154 63.200 -0.259 0.000 1.112 160 S HN 0.906 nan 8.310 nan 0.000 0.466 161 S N 0.211 115.636 115.700 -0.459 0.000 2.603 161 S HA 0.531 5.001 4.470 0.000 0.000 0.220 161 S C 0.679 175.188 174.600 -0.152 0.000 0.967 161 S CA 0.133 58.188 58.200 -0.241 0.000 0.920 161 S CB -0.331 62.846 63.200 -0.039 0.000 0.773 161 S HN 1.364 nan 8.310 nan 0.000 0.529 162 A N 0.745 123.472 122.820 -0.156 0.000 2.479 162 A HA 0.884 5.204 4.320 0.000 0.000 0.296 162 A C -0.177 177.352 177.584 -0.092 0.000 1.121 162 A CA -0.593 51.389 52.037 -0.091 0.000 0.743 162 A CB 0.864 19.830 19.000 -0.057 0.000 1.323 162 A HN 0.633 nan 8.150 nan 0.000 0.415 163 A N 0.509 123.295 122.820 -0.057 0.000 2.477 163 A HA 0.575 4.895 4.320 0.000 0.000 0.246 163 A C -0.171 177.392 177.584 -0.034 0.000 1.078 163 A CA 0.123 52.134 52.037 -0.044 0.000 0.770 163 A CB -0.327 18.657 19.000 -0.026 0.000 1.011 163 A HN 0.770 nan 8.150 nan 0.000 0.494 164 L N 1.428 122.635 121.223 -0.027 0.000 2.322 164 L HA 0.663 5.003 4.340 0.000 0.000 0.269 164 L C 0.674 177.542 176.870 -0.003 0.000 1.012 164 L CA -0.713 54.119 54.840 -0.013 0.000 0.815 164 L CB 2.183 44.236 42.059 -0.009 0.000 1.295 164 L HN 0.863 nan 8.230 nan 0.000 0.438 165 T N -3.484 111.072 114.554 0.003 0.000 2.885 165 T HA 0.296 4.646 4.350 0.000 0.000 0.285 165 T C 0.677 175.382 174.700 0.010 0.000 1.019 165 T CA -0.724 61.379 62.100 0.005 0.000 1.010 165 T CB 2.131 71.002 68.868 0.005 0.000 1.022 165 T HN 0.696 nan 8.240 nan 0.000 0.466 166 E N 2.226 122.432 120.200 0.009 0.000 2.241 166 E HA -0.282 4.069 4.350 0.000 0.000 0.244 166 E C 1.881 178.489 176.600 0.014 0.000 1.070 166 E CA 2.148 58.554 56.400 0.011 0.000 0.998 166 E CB -0.847 28.857 29.700 0.008 0.000 0.879 166 E HN 0.958 nan 8.360 nan 0.000 0.501 167 G N 1.311 110.119 108.800 0.013 0.000 3.079 167 G HA2 -0.107 3.853 3.960 0.000 0.000 0.205 167 G HA3 -0.107 3.853 3.960 0.000 0.000 0.205 167 G C -0.244 174.672 174.900 0.025 0.000 1.203 167 G CA 0.368 45.478 45.100 0.017 0.000 0.929 167 G HN 0.199 nan 8.290 nan 0.000 0.498 168 D N -0.622 119.795 120.400 0.029 0.000 2.392 168 D HA 0.396 5.036 4.640 0.000 0.000 0.246 168 D C 0.628 176.959 176.300 0.051 0.000 1.013 168 D CA -0.815 53.209 54.000 0.039 0.000 0.993 168 D CB 1.853 42.672 40.800 0.032 0.000 1.219 168 D HN 0.022 nan 8.370 nan 0.000 0.538 169 V N -0.147 119.810 119.914 0.071 0.000 6.241 169 V HA -0.240 3.880 4.120 0.000 0.000 0.296 169 V C 0.266 176.419 176.094 0.098 0.000 0.558 169 V CA 0.138 62.495 62.300 0.094 0.000 0.647 169 V CB -2.104 29.768 31.823 0.082 0.000 0.380 169 V HN 0.518 nan 8.190 nan 0.000 0.685 170 I N 1.520 122.157 120.570 0.111 0.000 2.517 170 I HA 0.178 4.348 4.170 0.000 0.000 0.285 170 I C 0.586 176.783 176.117 0.134 0.000 1.106 170 I CA 0.091 61.435 61.300 0.073 0.000 1.402 170 I CB 1.241 39.260 38.000 0.033 0.000 1.399 170 I HN 0.274 nan 8.210 nan 0.000 0.535 171 V N 7.301 127.254 119.914 0.065 0.000 2.432 171 V HA 0.095 4.215 4.120 0.000 0.000 0.271 171 V C -0.166 175.910 176.094 -0.029 0.000 1.046 171 V CA -0.371 61.982 62.300 0.088 0.000 0.945 171 V CB 0.521 32.375 31.823 0.051 0.000 0.992 171 V HN 0.514 nan 8.190 nan 0.000 0.471 172 H N 4.349 123.329 119.070 -0.151 0.000 2.467 172 H HA 0.660 5.216 4.556 0.000 0.000 0.326 172 H C -0.546 174.578 175.328 -0.341 0.000 1.094 172 H CA -0.498 55.307 56.048 -0.405 0.000 1.253 172 H CB 1.433 30.615 29.762 -0.967 0.000 1.439 172 H HN 0.463 nan 8.280 nan 0.000 0.479 173 L N 3.088 124.063 121.223 -0.413 0.000 2.381 173 L HA 0.381 4.721 4.340 0.000 0.000 0.274 173 L C -0.869 175.609 176.870 -0.654 0.000 0.988 173 L CA -0.389 54.135 54.840 -0.526 0.000 0.824 173 L CB 1.409 43.003 42.059 -0.774 0.000 1.263 173 L HN 0.683 nan 8.230 nan 0.000 0.410 174 E N 4.778 124.745 120.200 -0.390 0.000 2.191 174 E HA 0.586 4.936 4.350 0.000 0.000 0.263 174 E C -1.366 175.086 176.600 -0.247 0.000 0.881 174 E CA -0.789 55.433 56.400 -0.298 0.000 0.757 174 E CB 2.655 32.277 29.700 -0.129 0.000 1.147 174 E HN 0.303 nan 8.360 nan 0.000 0.414 175 V N 2.588 122.370 119.914 -0.220 0.000 2.540 175 V HA 0.213 4.333 4.120 0.000 0.000 0.302 175 V C -0.021 176.046 176.094 -0.045 0.000 1.035 175 V CA -0.834 61.417 62.300 -0.082 0.000 0.873 175 V CB 1.884 33.724 31.823 0.029 0.000 0.992 175 V HN 0.649 nan 8.190 nan 0.000 0.428 176 E N 4.911 125.058 120.200 -0.088 0.000 2.283 176 E HA 0.477 4.827 4.350 0.000 0.000 0.278 176 E C -0.888 175.763 176.600 0.085 0.000 1.027 176 E CA -0.249 56.060 56.400 -0.152 0.000 0.843 176 E CB 0.833 30.326 29.700 -0.345 0.000 1.062 176 E HN 0.927 nan 8.360 nan 0.000 0.401 177 H N -1.151 118.085 119.070 0.276 0.000 3.003 177 H HA 0.207 4.763 4.556 0.000 0.000 0.327 177 H C -0.788 174.498 175.328 -0.070 0.000 1.353 177 H CA -0.990 55.172 56.048 0.189 0.000 1.142 177 H CB 0.146 29.958 29.762 0.082 0.000 1.864 177 H HN 0.144 nan 8.280 nan 0.000 0.529 178 V N 1.819 121.629 119.914 -0.173 0.000 2.557 178 V HA -0.040 4.080 4.120 0.000 0.000 0.301 178 V C 1.316 177.406 176.094 -0.007 0.000 1.026 178 V CA 0.226 62.319 62.300 -0.347 0.000 1.137 178 V CB -0.291 31.379 31.823 -0.256 0.000 0.917 178 V HN 0.623 nan 8.190 nan 0.000 0.484 179 R N 7.251 127.733 120.500 -0.031 0.000 2.483 179 R HA 0.063 4.403 4.340 0.000 0.000 0.329 179 R C -1.993 174.339 176.300 0.054 0.000 0.961 179 R CA -1.070 55.063 56.100 0.055 0.000 1.041 179 R CB 0.307 30.626 30.300 0.032 0.000 0.930 179 R HN 0.577 nan 8.270 nan 0.000 0.413 180 P HA -0.022 nan 4.420 nan 0.000 0.264 180 P C 0.004 177.351 177.300 0.079 0.000 1.193 180 P CA 0.111 63.248 63.100 0.062 0.000 0.763 180 P CB 1.084 32.822 31.700 0.064 0.000 0.810 181 T N 1.914 116.515 114.554 0.079 0.000 2.915 181 T HA -0.127 4.223 4.350 0.000 0.000 0.269 181 T C 1.357 176.142 174.700 0.141 0.000 1.071 181 T CA 0.762 62.914 62.100 0.086 0.000 1.132 181 T CB -0.623 68.292 68.868 0.078 0.000 0.878 181 T HN 0.208 nan 8.240 nan 0.000 0.479 182 F N 2.966 122.897 119.950 -0.032 0.000 2.011 182 F HA -0.111 4.416 4.527 0.000 0.000 0.296 182 F C 1.102 176.870 175.800 -0.054 0.000 1.144 182 F CA 1.213 59.190 58.000 -0.038 0.000 1.185 182 F CB -0.411 38.563 39.000 -0.043 0.000 0.961 182 F HN 0.104 nan 8.300 nan 0.000 0.485 183 D N 0.981 121.437 120.400 0.093 0.000 2.885 183 D HA 0.034 4.674 4.640 0.000 0.000 0.234 183 D C -0.086 176.152 176.300 -0.104 0.000 1.129 183 D CA 0.428 54.387 54.000 -0.070 0.000 0.991 183 D CB -0.326 40.479 40.800 0.008 0.000 1.137 183 D HN 0.380 nan 8.370 nan 0.000 0.459 184 D N -0.352 119.968 120.400 -0.134 0.000 2.563 184 D HA 0.025 4.665 4.640 0.000 0.000 0.256 184 D C 0.004 176.210 176.300 -0.157 0.000 1.400 184 D CA 0.062 53.992 54.000 -0.116 0.000 0.800 184 D CB 0.664 41.438 40.800 -0.045 0.000 1.145 184 D HN 0.186 nan 8.370 nan 0.000 0.501 185 S N -1.176 114.375 115.700 -0.248 0.000 2.567 185 S HA 0.589 5.059 4.470 0.000 0.000 0.270 185 S C -0.870 173.548 174.600 -0.304 0.000 1.152 185 S CA -0.856 57.213 58.200 -0.218 0.000 0.835 185 S CB 1.240 64.368 63.200 -0.120 0.000 1.115 185 S HN -0.136 nan 8.310 nan 0.000 0.459 186 F N 1.350 121.224 119.950 -0.126 0.000 2.370 186 F HA 0.531 5.058 4.527 0.000 0.000 0.319 186 F C 1.389 177.101 175.800 -0.146 0.000 1.129 186 F CA -0.301 57.624 58.000 -0.125 0.000 1.109 186 F CB 0.953 39.907 39.000 -0.075 0.000 1.262 186 F HN 0.578 nan 8.300 nan 0.000 0.534 187 T N 3.842 118.457 114.554 0.103 0.000 2.814 187 T HA 0.198 4.548 4.350 0.000 0.000 0.297 187 T C -2.042 172.680 174.700 0.038 0.000 0.956 187 T CA -1.016 61.090 62.100 0.011 0.000 1.123 187 T CB 0.185 69.055 68.868 0.004 0.000 0.902 187 T HN 0.268 nan 8.240 nan 0.000 0.528 188 P HA 0.222 nan 4.420 nan 0.000 0.269 188 P C -0.618 176.695 177.300 0.022 0.000 1.217 188 P CA -0.400 62.716 63.100 0.027 0.000 0.783 188 P CB 0.415 32.135 31.700 0.033 0.000 0.898 189 V N -0.489 119.443 119.914 0.030 0.000 2.715 189 V HA 0.865 4.985 4.120 0.000 0.000 0.310 189 V C -0.757 175.418 176.094 0.134 0.000 1.054 189 V CA -0.684 61.640 62.300 0.039 0.000 0.928 189 V CB 1.250 33.076 31.823 0.005 0.000 1.007 189 V HN 0.861 nan 8.190 nan 0.000 0.437 190 Y N 0.000 120.288 120.300 -0.021 0.000 2.660 190 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 190 Y CA 0.000 58.090 58.100 -0.016 0.000 1.940 190 Y CB 0.000 38.452 38.460 -0.013 0.000 1.050 190 Y HN 0.000 nan 8.280 nan 0.000 0.758