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 1fvg_1_A DATA FIRST_RESID 27 DATA SEQUENCE KIVSPQEALP GRKEPLVVAA KHHVNGNRTV EPFPEGTQXA VFGXGCFWGA DATA SEQUENCE ERKFWTLKGV YSTQVGFAGG YTPNPTYKEV CSGKTGHAEV VRVVFQPEHI DATA SEQUENCE SFEELLKVFW ENHDPTQGXR QGNDHGSQYR SAIYPTSAEH VGAALKSKED DATA SEQUENCE YQKVLSEHGF GLITTDIREG QTFYYAEDYH QQYLSKDPDG YC 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 K HA 0.000 nan 4.320 nan 0.000 0.191 27 K C 0.000 176.617 176.600 0.029 0.000 0.988 27 K CA 0.000 56.307 56.287 0.033 0.000 0.838 27 K CB 0.000 32.516 32.500 0.026 0.000 1.064 28 I N 1.782 122.377 120.570 0.041 0.000 2.352 28 I HA 0.071 4.240 4.170 -0.001 0.000 0.290 28 I C 0.695 176.844 176.117 0.054 0.000 1.036 28 I CA -0.736 60.595 61.300 0.051 0.000 1.336 28 I CB 1.473 39.515 38.000 0.071 0.000 1.407 28 I HN 0.294 nan 8.210 nan 0.000 0.497 29 V N 6.958 126.895 119.914 0.039 0.000 2.953 29 V HA -0.073 4.046 4.120 -0.001 0.000 0.304 29 V C 0.821 176.904 176.094 -0.018 0.000 1.138 29 V CA 0.222 62.517 62.300 -0.007 0.000 1.266 29 V CB 1.063 32.860 31.823 -0.043 0.000 0.923 29 V HN 0.965 nan 8.190 nan 0.000 0.505 30 S N 6.705 122.352 115.700 -0.089 0.000 2.614 30 S HA 0.416 4.885 4.470 -0.001 0.000 0.265 30 S C -1.675 172.722 174.600 -0.338 0.000 1.303 30 S CA -0.666 57.459 58.200 -0.124 0.000 1.000 30 S CB 1.086 64.232 63.200 -0.090 0.000 0.935 30 S HN 0.683 nan 8.310 nan 0.000 0.551 31 P HA -0.155 nan 4.420 nan 0.000 0.217 31 P C 1.612 178.667 177.300 -0.408 0.000 1.150 31 P CA 1.239 63.953 63.100 -0.642 0.000 0.832 31 P CB -0.138 31.385 31.700 -0.295 0.000 0.787 32 Q N 0.450 120.111 119.800 -0.231 0.000 2.297 32 Q HA -0.112 4.227 4.340 -0.001 0.000 0.204 32 Q C 1.284 177.188 176.000 -0.161 0.000 0.962 32 Q CA 1.461 57.166 55.803 -0.162 0.000 0.879 32 Q CB -0.850 27.828 28.738 -0.100 0.000 0.947 32 Q HN 0.376 nan 8.270 nan 0.000 0.462 33 E N 1.257 121.348 120.200 -0.181 0.000 2.400 33 E HA 0.285 4.635 4.350 -0.001 0.000 0.195 33 E C 0.306 176.806 176.600 -0.168 0.000 1.012 33 E CA 0.237 56.550 56.400 -0.144 0.000 0.875 33 E CB 0.242 29.877 29.700 -0.108 0.000 0.859 33 E HN 0.392 nan 8.360 nan 0.000 0.498 34 A N 1.826 124.487 122.820 -0.265 0.000 2.540 34 A HA 0.079 4.399 4.320 -0.001 0.000 0.239 34 A C 0.247 177.740 177.584 -0.152 0.000 1.061 34 A CA -0.080 51.809 52.037 -0.246 0.000 0.758 34 A CB -0.071 18.656 19.000 -0.455 0.000 0.991 34 A HN 0.198 nan 8.150 nan 0.000 0.502 35 L N 3.933 125.093 121.223 -0.105 0.000 2.483 35 L HA 0.116 4.455 4.340 -0.001 0.000 0.276 35 L C -0.977 175.856 176.870 -0.062 0.000 1.213 35 L CA -1.277 53.517 54.840 -0.078 0.000 0.843 35 L CB 0.274 42.291 42.059 -0.071 0.000 1.107 35 L HN 0.598 nan 8.230 nan 0.000 0.487 36 P HA -0.021 nan 4.420 nan 0.000 0.222 36 P C 0.886 178.168 177.300 -0.030 0.000 1.153 36 P CA 1.193 64.272 63.100 -0.035 0.000 0.798 36 P CB 0.234 31.917 31.700 -0.028 0.000 0.796 37 G N 1.111 109.888 108.800 -0.038 0.000 2.539 37 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.256 37 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.256 37 G C -0.433 174.451 174.900 -0.027 0.000 1.233 37 G CA 0.291 45.363 45.100 -0.046 0.000 0.936 37 G HN 0.708 nan 8.290 nan 0.000 0.571 38 R N -1.394 119.090 120.500 -0.027 0.000 2.728 38 R HA 0.594 4.934 4.340 -0.001 0.000 0.274 38 R C 0.556 176.864 176.300 0.012 0.000 1.030 38 R CA -0.381 55.718 56.100 -0.002 0.000 0.876 38 R CB 0.789 31.093 30.300 0.007 0.000 1.259 38 R HN 0.567 nan 8.270 nan 0.000 0.468 39 K N 0.439 120.855 120.400 0.026 0.000 2.186 39 K HA 0.071 4.390 4.320 -0.001 0.000 0.202 39 K C -0.196 176.436 176.600 0.053 0.000 1.052 39 K CA 0.823 57.135 56.287 0.042 0.000 0.965 39 K CB 0.117 32.639 32.500 0.037 0.000 0.746 39 K HN 0.456 nan 8.250 nan 0.000 0.457 40 E N 2.969 123.195 120.200 0.043 0.000 2.290 40 E HA 0.107 4.457 4.350 -0.001 0.000 0.277 40 E C -2.377 174.260 176.600 0.062 0.000 1.035 40 E CA -2.088 54.340 56.400 0.047 0.000 0.873 40 E CB 0.395 30.117 29.700 0.037 0.000 1.029 40 E HN 0.012 nan 8.360 nan 0.000 0.419 41 P HA 0.096 nan 4.420 nan 0.000 0.278 41 P C -0.106 177.235 177.300 0.069 0.000 1.238 41 P CA -0.261 62.896 63.100 0.095 0.000 0.794 41 P CB 0.664 32.420 31.700 0.093 0.000 0.955 42 L N 1.316 122.594 121.223 0.093 0.000 2.483 42 L HA 0.156 4.496 4.340 -0.001 0.000 0.275 42 L C 0.217 177.096 176.870 0.015 0.000 1.220 42 L CA -0.212 54.676 54.840 0.081 0.000 0.833 42 L CB 0.218 42.358 42.059 0.134 0.000 1.102 42 L HN 0.084 nan 8.230 nan 0.000 0.490 43 V N 2.796 122.715 119.914 0.009 0.000 2.435 43 V HA 0.524 4.643 4.120 -0.001 0.000 0.290 43 V C 0.079 176.153 176.094 -0.033 0.000 1.030 43 V CA -0.533 61.744 62.300 -0.038 0.000 0.881 43 V CB 1.783 33.598 31.823 -0.014 0.000 0.983 43 V HN 0.577 nan 8.190 nan 0.000 0.445 44 V N 1.619 121.480 119.914 -0.088 0.000 3.141 44 V HA 1.011 5.130 4.120 -0.001 0.000 0.312 44 V C 0.187 176.260 176.094 -0.035 0.000 1.157 44 V CA -0.992 61.285 62.300 -0.039 0.000 1.041 44 V CB 1.790 33.610 31.823 -0.004 0.000 1.071 44 V HN 1.122 nan 8.190 nan 0.000 0.441 45 A N 0.685 123.505 122.820 0.000 0.000 2.462 45 A HA 0.682 5.001 4.320 -0.001 0.000 0.243 45 A C 1.321 178.916 177.584 0.018 0.000 1.076 45 A CA 0.249 52.291 52.037 0.008 0.000 0.773 45 A CB 0.523 19.534 19.000 0.019 0.000 1.010 45 A HN 2.187 nan 8.150 nan 0.000 0.493 46 A N 1.372 124.201 122.820 0.014 0.000 2.169 46 A HA 0.236 4.555 4.320 -0.001 0.000 0.212 46 A C 0.786 178.408 177.584 0.063 0.000 1.153 46 A CA 0.918 52.972 52.037 0.028 0.000 0.756 46 A CB -0.100 18.904 19.000 0.006 0.000 0.813 46 A HN 0.583 nan 8.150 nan 0.000 0.471 47 K N 0.295 120.728 120.400 0.056 0.000 2.270 47 K HA 0.326 4.645 4.320 -0.001 0.000 0.255 47 K C -0.430 176.217 176.600 0.077 0.000 0.936 47 K CA -0.656 55.669 56.287 0.063 0.000 0.809 47 K CB 0.735 33.252 32.500 0.029 0.000 1.131 47 K HN 0.344 nan 8.250 nan 0.000 0.427 48 H N 2.674 121.725 119.070 -0.031 0.000 2.848 48 H HA -0.040 4.515 4.556 -0.001 0.000 0.341 48 H C 0.784 176.052 175.328 -0.100 0.000 1.060 48 H CA 1.038 57.046 56.048 -0.067 0.000 1.444 48 H CB 0.682 30.367 29.762 -0.128 0.000 1.446 48 H HN 0.697 nan 8.280 nan 0.000 0.583 49 H N 3.805 122.674 119.070 -0.335 0.000 2.457 49 H HA -0.092 4.464 4.556 -0.001 0.000 0.294 49 H C 1.426 176.630 175.328 -0.207 0.000 1.064 49 H CA 1.623 57.513 56.048 -0.264 0.000 1.330 49 H CB 0.661 30.220 29.762 -0.339 0.000 1.395 49 H HN 0.382 nan 8.280 nan 0.000 0.541 50 V N 1.512 121.360 119.914 -0.110 0.000 2.300 50 V HA -0.186 3.933 4.120 -0.001 0.000 0.241 50 V C 1.667 177.694 176.094 -0.111 0.000 1.034 50 V CA 1.871 64.065 62.300 -0.177 0.000 1.021 50 V CB -0.261 31.325 31.823 -0.394 0.000 0.662 50 V HN 0.566 nan 8.190 nan 0.000 0.458 51 N N -0.083 118.583 118.700 -0.058 0.000 2.205 51 N HA 0.238 4.977 4.740 -0.001 0.000 0.201 51 N C 1.272 176.704 175.510 -0.130 0.000 1.128 51 N CA 0.734 53.693 53.050 -0.152 0.000 0.867 51 N CB 0.699 39.035 38.487 -0.253 0.000 0.996 51 N HN 0.430 nan 8.380 nan 0.000 0.503 52 G N -0.310 108.447 108.800 -0.073 0.000 2.189 52 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.267 52 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.267 52 G C -0.201 174.669 174.900 -0.050 0.000 0.975 52 G CA 0.304 45.373 45.100 -0.051 0.000 0.644 52 G HN 0.477 nan 8.290 nan 0.000 0.537 53 N N -0.073 118.537 118.700 -0.149 0.000 2.354 53 N HA 0.309 5.049 4.740 -0.001 0.000 0.246 53 N C 0.750 176.251 175.510 -0.015 0.000 1.285 53 N CA -0.390 52.525 53.050 -0.224 0.000 0.925 53 N CB 0.284 38.245 38.487 -0.877 0.000 1.174 53 N HN 0.529 nan 8.380 nan 0.000 0.478 54 R N -0.307 120.294 120.500 0.168 0.000 2.570 54 R HA 0.006 4.345 4.340 -0.001 0.000 0.277 54 R C 0.719 177.280 176.300 0.436 0.000 1.039 54 R CA 0.441 56.715 56.100 0.289 0.000 1.065 54 R CB 0.258 30.767 30.300 0.348 0.000 0.964 54 R HN 0.752 nan 8.270 nan 0.000 0.428 55 T N 0.107 114.881 114.554 0.367 0.000 3.044 55 T HA 0.186 4.536 4.350 -0.001 0.000 0.260 55 T C 0.380 175.410 174.700 0.550 0.000 1.019 55 T CA 0.074 62.462 62.100 0.480 0.000 0.921 55 T CB 0.101 69.156 68.868 0.312 0.000 1.053 55 T HN 0.324 nan 8.240 nan 0.000 0.533 56 V N -2.138 117.896 119.914 0.200 0.000 3.078 56 V HA 0.658 4.777 4.120 -0.001 0.000 0.311 56 V C -0.722 174.948 176.094 -0.705 0.000 1.138 56 V CA -1.609 60.662 62.300 -0.049 0.000 1.007 56 V CB 1.956 33.727 31.823 -0.087 0.000 1.045 56 V HN 0.199 nan 8.190 nan 0.000 0.432 57 E N 2.934 122.767 120.200 -0.612 0.000 2.418 57 E HA 0.300 4.649 4.350 -0.001 0.000 0.261 57 E C -2.297 174.060 176.600 -0.405 0.000 1.070 57 E CA -0.963 55.030 56.400 -0.678 0.000 0.931 57 E CB 0.460 30.000 29.700 -0.266 0.000 0.954 57 E HN 0.743 nan 8.360 nan 0.000 0.439 58 P HA 0.214 nan 4.420 nan 0.000 0.285 58 P C -1.054 175.965 177.300 -0.468 0.000 1.269 58 P CA -0.312 62.574 63.100 -0.358 0.000 0.844 58 P CB 0.650 32.254 31.700 -0.160 0.000 1.094 59 F N 0.058 119.989 119.950 -0.032 0.000 2.410 59 F HA 0.435 4.961 4.527 -0.002 0.000 0.324 59 F C -1.461 174.238 175.800 -0.168 0.000 1.093 59 F CA -2.133 55.825 58.000 -0.070 0.000 1.028 59 F CB -0.479 38.489 39.000 -0.055 0.000 1.309 59 F HN 0.142 nan 8.300 nan 0.000 0.499 60 P HA -0.044 nan 4.420 nan 0.000 0.265 60 P C -0.800 176.424 177.300 -0.127 0.000 1.187 60 P CA -0.077 62.908 63.100 -0.192 0.000 0.766 60 P CB 0.326 31.791 31.700 -0.390 0.000 0.820 61 E N 1.476 121.617 120.200 -0.097 0.000 2.502 61 E HA 0.190 4.539 4.350 -0.001 0.000 0.261 61 E C 1.267 177.810 176.600 -0.094 0.000 0.974 61 E CA 1.192 57.544 56.400 -0.080 0.000 0.936 61 E CB -0.462 29.200 29.700 -0.063 0.000 0.926 61 E HN 0.725 nan 8.360 nan 0.000 0.459 62 G N 2.917 111.659 108.800 -0.097 0.000 2.254 62 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.225 62 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.225 62 G C 0.415 175.222 174.900 -0.156 0.000 1.003 62 G CA 0.249 45.284 45.100 -0.108 0.000 0.622 62 G HN 0.878 nan 8.290 nan 0.000 0.507 63 T N -0.807 113.642 114.554 -0.175 0.000 2.813 63 T HA 0.656 5.006 4.350 -0.001 0.000 0.297 63 T C 0.108 174.612 174.700 -0.326 0.000 1.036 63 T CA 0.398 62.345 62.100 -0.255 0.000 1.044 63 T CB 2.071 70.809 68.868 -0.217 0.000 0.993 63 T HN 0.564 nan 8.240 nan 0.000 0.535 67 V N 1.916 121.350 119.914 -0.799 0.000 2.483 67 V HA 0.702 4.821 4.120 -0.001 0.000 0.297 67 V C -1.048 174.545 176.094 -0.835 0.000 1.027 67 V CA -0.218 61.722 62.300 -0.600 0.000 0.855 67 V CB 1.018 32.737 31.823 -0.173 0.000 0.995 67 V HN 0.716 nan 8.190 nan 0.000 0.424 68 F N 2.009 121.800 119.950 -0.265 0.000 2.551 68 F HA 0.823 5.350 4.527 -0.001 0.000 0.316 68 F C 0.793 176.510 175.800 -0.139 0.000 1.089 68 F CA -0.638 57.156 58.000 -0.344 0.000 0.915 68 F CB 2.413 41.204 39.000 -0.349 0.000 1.186 68 F HN 0.611 nan 8.300 nan 0.000 0.456 72 C N 2.409 121.731 119.300 0.037 0.000 2.517 72 C HA 0.299 4.758 4.460 -0.001 0.000 0.403 72 C C 2.235 177.265 174.990 0.067 0.000 1.467 72 C CA 0.231 59.221 59.018 -0.047 0.000 1.542 72 C CB -1.902 25.736 27.740 -0.169 0.000 2.482 72 C HN 0.819 nan 8.230 nan 0.000 0.610 73 F N 5.577 125.516 119.950 -0.019 0.000 2.546 73 F HA 0.105 4.631 4.527 -0.001 0.000 0.298 73 F C 1.363 177.287 175.800 0.207 0.000 1.120 73 F CA -0.215 57.825 58.000 0.067 0.000 1.456 73 F CB -1.594 37.441 39.000 0.058 0.000 1.088 73 F HN 0.676 nan 8.300 nan 0.000 0.572 74 W N 1.825 123.434 121.300 0.514 0.000 2.354 74 W HA 0.106 4.765 4.660 -0.001 0.000 0.315 74 W C 2.717 179.355 176.519 0.198 0.000 1.206 74 W CA 1.358 58.900 57.345 0.329 0.000 1.290 74 W CB -1.588 28.061 29.460 0.315 0.000 1.152 74 W HN 0.185 nan 8.180 nan 0.000 0.489 75 G N -0.015 109.005 108.800 0.366 0.000 2.422 75 G HA2 -0.054 3.905 3.960 -0.001 0.000 0.218 75 G HA3 -0.054 3.905 3.960 -0.001 0.000 0.218 75 G C 1.778 176.692 174.900 0.023 0.000 1.140 75 G CA 1.518 46.679 45.100 0.102 0.000 0.775 75 G HN 0.258 nan 8.290 nan 0.000 0.545 76 A N 0.792 123.687 122.820 0.125 0.000 1.877 76 A HA -0.065 4.254 4.320 -0.001 0.000 0.216 76 A C 2.134 179.825 177.584 0.180 0.000 1.186 76 A CA 2.000 54.121 52.037 0.140 0.000 0.620 76 A CB -0.505 18.630 19.000 0.225 0.000 0.822 76 A HN 0.436 nan 8.150 nan 0.000 0.443 77 E N -0.497 119.830 120.200 0.212 0.000 2.077 77 E HA -0.240 4.109 4.350 -0.001 0.000 0.193 77 E C 2.272 178.770 176.600 -0.170 0.000 0.989 77 E CA 1.180 57.721 56.400 0.236 0.000 0.800 77 E CB -0.146 29.783 29.700 0.382 0.000 0.746 77 E HN 0.588 nan 8.360 nan 0.000 0.452 78 R N 0.776 120.887 120.500 -0.648 0.000 2.152 78 R HA -0.128 4.211 4.340 -0.001 0.000 0.232 78 R C 1.962 177.690 176.300 -0.952 0.000 1.117 78 R CA 1.379 56.564 56.100 -1.525 0.000 0.981 78 R CB 0.053 29.777 30.300 -0.960 0.000 0.870 78 R HN 0.016 nan 8.270 nan 0.000 0.451 79 K N -0.852 119.216 120.400 -0.552 0.000 2.362 79 K HA -0.104 4.215 4.320 -0.001 0.000 0.200 79 K C 1.146 177.256 176.600 -0.817 0.000 1.046 79 K CA 1.092 56.997 56.287 -0.636 0.000 0.952 79 K CB 0.119 32.222 32.500 -0.661 0.000 0.753 79 K HN 0.214 nan 8.250 nan 0.000 0.466 80 F N -1.353 118.457 119.950 -0.233 0.000 2.553 80 F HA 0.016 4.543 4.527 -0.001 0.000 0.282 80 F C 1.876 177.676 175.800 -0.000 0.000 1.089 80 F CA -0.469 57.476 58.000 -0.092 0.000 1.411 80 F CB -0.305 38.699 39.000 0.007 0.000 1.125 80 F HN 0.130 nan 8.300 nan 0.000 0.610 81 W N 1.358 122.778 121.300 0.200 0.000 2.387 81 W HA -0.123 4.536 4.660 -0.001 0.000 0.272 81 W C 1.729 178.269 176.519 0.036 0.000 1.224 81 W CA 1.577 58.991 57.345 0.115 0.000 1.210 81 W CB -2.036 27.543 29.460 0.198 0.000 1.125 81 W HN 0.042 nan 8.180 nan 0.000 0.572 82 T N -1.712 112.923 114.554 0.134 0.000 3.107 82 T HA 0.238 4.587 4.350 -0.001 0.000 0.249 82 T C 0.739 175.469 174.700 0.049 0.000 1.096 82 T CA -0.213 61.964 62.100 0.129 0.000 1.012 82 T CB -0.490 68.383 68.868 0.008 0.000 0.977 82 T HN 0.133 nan 8.240 nan 0.000 0.527 83 L N 1.703 122.949 121.223 0.038 0.000 2.397 83 L HA 0.352 4.691 4.340 -0.001 0.000 0.271 83 L C 0.523 177.428 176.870 0.058 0.000 1.148 83 L CA -0.877 53.979 54.840 0.026 0.000 0.825 83 L CB 0.626 42.704 42.059 0.032 0.000 1.117 83 L HN 0.049 nan 8.230 nan 0.000 0.456 84 K N 1.439 121.864 120.400 0.042 0.000 2.485 84 K HA 0.160 4.479 4.320 -0.001 0.000 0.277 84 K C 1.028 177.689 176.600 0.101 0.000 0.990 84 K CA 0.826 57.142 56.287 0.049 0.000 0.994 84 K CB 0.311 32.839 32.500 0.047 0.000 0.906 84 K HN 0.893 nan 8.250 nan 0.000 0.488 85 G N 0.785 109.653 108.800 0.112 0.000 2.234 85 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.260 85 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.260 85 G C 0.030 175.082 174.900 0.253 0.000 0.987 85 G CA -0.005 45.228 45.100 0.222 0.000 0.625 85 G HN 0.430 nan 8.290 nan 0.000 0.532 86 V N 1.751 121.784 119.914 0.199 0.000 2.353 86 V HA 0.404 4.524 4.120 -0.001 0.000 0.264 86 V C 1.127 177.310 176.094 0.149 0.000 1.049 86 V CA 0.092 62.519 62.300 0.211 0.000 0.896 86 V CB 0.842 32.786 31.823 0.202 0.000 1.025 86 V HN 0.379 nan 8.190 nan 0.000 0.475 87 Y N 4.624 124.945 120.300 0.035 0.000 2.220 87 Y HA 0.107 4.656 4.550 -0.000 0.000 0.291 87 Y C 1.345 177.191 175.900 -0.091 0.000 1.129 87 Y CA 1.577 59.663 58.100 -0.024 0.000 1.161 87 Y CB 0.506 38.954 38.460 -0.020 0.000 0.997 87 Y HN 0.597 nan 8.280 nan 0.000 0.522 88 S N -1.305 114.304 115.700 -0.153 0.000 2.588 88 S HA 0.621 5.090 4.470 -0.001 0.000 0.269 88 S C -1.071 173.507 174.600 -0.036 0.000 1.157 88 S CA -0.155 57.892 58.200 -0.254 0.000 0.824 88 S CB 1.098 64.195 63.200 -0.173 0.000 1.126 88 S HN 0.440 nan 8.310 nan 0.000 0.464 89 T N 0.478 115.134 114.554 0.170 0.000 2.883 89 T HA 0.847 5.196 4.350 -0.001 0.000 0.301 89 T C -1.413 173.413 174.700 0.210 0.000 1.158 89 T CA -0.708 61.516 62.100 0.207 0.000 1.007 89 T CB 1.767 70.880 68.868 0.408 0.000 1.186 89 T HN 0.587 nan 8.240 nan 0.000 0.499 90 Q N -0.053 119.785 119.800 0.064 0.000 2.511 90 Q HA 0.734 5.073 4.340 -0.001 0.000 0.289 90 Q C -1.044 174.988 176.000 0.053 0.000 1.021 90 Q CA -1.081 54.756 55.803 0.057 0.000 0.785 90 Q CB 2.646 31.370 28.738 -0.024 0.000 1.472 90 Q HN 0.920 nan 8.270 nan 0.000 0.411 91 V N -2.044 117.866 119.914 -0.007 0.000 2.864 91 V HA 1.076 5.195 4.120 -0.001 0.000 0.314 91 V C -0.091 175.805 176.094 -0.331 0.000 1.073 91 V CA 0.039 62.221 62.300 -0.196 0.000 0.956 91 V CB 1.365 32.715 31.823 -0.788 0.000 1.023 91 V HN 0.890 nan 8.190 nan 0.000 0.435 92 G N 1.607 110.197 108.800 -0.350 0.000 2.500 92 G HA2 0.640 4.600 3.960 -0.001 0.000 0.299 92 G HA3 0.640 4.600 3.960 -0.001 0.000 0.299 92 G C -1.909 172.602 174.900 -0.647 0.000 1.242 92 G CA -0.762 43.762 45.100 -0.960 0.000 0.859 92 G HN 0.747 nan 8.290 nan 0.000 0.481 93 F N 0.327 120.097 119.950 -0.300 0.000 2.556 93 F HA 0.810 5.336 4.527 -0.001 0.000 0.314 93 F C 0.441 176.087 175.800 -0.256 0.000 1.106 93 F CA -0.494 57.390 58.000 -0.194 0.000 0.911 93 F CB 2.692 41.510 39.000 -0.305 0.000 1.190 93 F HN 0.823 nan 8.300 nan 0.000 0.448 94 A N 1.009 123.945 122.820 0.193 0.000 2.610 94 A HA 0.705 5.025 4.320 -0.001 0.000 0.291 94 A C 0.268 178.015 177.584 0.272 0.000 1.086 94 A CA -0.267 51.884 52.037 0.191 0.000 0.677 94 A CB 1.170 20.237 19.000 0.112 0.000 1.278 94 A HN 1.635 nan 8.150 nan 0.000 0.414 95 G N -1.153 107.593 108.800 -0.090 0.000 2.157 95 G HA2 0.176 4.135 3.960 -0.001 0.000 0.248 95 G HA3 0.176 4.135 3.960 -0.001 0.000 0.248 95 G C 1.042 175.859 174.900 -0.138 0.000 0.979 95 G CA 1.051 45.979 45.100 -0.285 0.000 0.650 95 G HN 2.124 nan 8.290 nan 0.000 0.529 96 G N -1.613 107.104 108.800 -0.138 0.000 3.008 96 G HA2 0.645 4.604 3.960 -0.001 0.000 0.181 96 G HA3 0.645 4.604 3.960 -0.001 0.000 0.181 96 G C 0.347 174.814 174.900 -0.722 0.000 1.309 96 G CA 0.081 44.749 45.100 -0.721 0.000 1.009 96 G HN 0.153 nan 8.290 nan 0.000 0.584 97 Y N -0.455 119.514 120.300 -0.551 0.000 2.569 97 Y HA 0.223 4.772 4.550 -0.001 0.000 0.278 97 Y C 1.859 177.689 175.900 -0.117 0.000 1.130 97 Y CA 0.364 58.335 58.100 -0.216 0.000 1.280 97 Y CB -0.247 38.114 38.460 -0.164 0.000 1.379 97 Y HN 0.203 nan 8.280 nan 0.000 0.508 98 T N 5.366 119.933 114.554 0.022 0.000 2.822 98 T HA 0.021 4.371 4.350 -0.001 0.000 0.288 98 T C -2.547 172.121 174.700 -0.054 0.000 0.991 98 T CA -0.772 61.343 62.100 0.024 0.000 1.176 98 T CB 0.158 69.015 68.868 -0.018 0.000 0.951 98 T HN -0.006 nan 8.240 nan 0.000 0.526 99 P HA 0.134 nan 4.420 nan 0.000 0.279 99 P C -0.070 176.933 177.300 -0.496 0.000 1.239 99 P CA -0.497 62.342 63.100 -0.435 0.000 0.789 99 P CB 0.434 32.095 31.700 -0.064 0.000 0.933 100 N N -0.637 117.542 118.700 -0.869 0.000 2.686 100 N HA -0.125 4.614 4.740 -0.001 0.000 0.261 100 N C -2.057 173.355 175.510 -0.162 0.000 1.001 100 N CA 0.480 53.353 53.050 -0.295 0.000 0.764 100 N CB -1.361 37.109 38.487 -0.029 0.000 0.898 100 N HN 0.444 nan 8.380 nan 0.000 0.544 101 P HA 0.129 nan 4.420 nan 0.000 0.276 101 P C 0.326 177.625 177.300 -0.003 0.000 1.244 101 P CA -0.093 62.935 63.100 -0.121 0.000 0.801 101 P CB 0.798 32.378 31.700 -0.201 0.000 1.006 102 T N -1.406 113.142 114.554 -0.009 0.000 2.918 102 T HA 0.137 4.486 4.350 -0.001 0.000 0.283 102 T C 0.997 175.722 174.700 0.043 0.000 1.001 102 T CA -0.332 61.844 62.100 0.127 0.000 1.041 102 T CB 0.329 69.274 68.868 0.129 0.000 1.028 102 T HN 0.342 nan 8.240 nan 0.000 0.511 103 Y N 1.537 121.933 120.300 0.159 0.000 2.207 103 Y HA -0.099 4.450 4.550 -0.001 0.000 0.287 103 Y C 2.519 178.415 175.900 -0.008 0.000 1.156 103 Y CA 2.054 60.225 58.100 0.118 0.000 1.182 103 Y CB -0.270 38.472 38.460 0.470 0.000 0.979 103 Y HN 0.827 nan 8.280 nan 0.000 0.521 104 K N 0.359 120.780 120.400 0.035 0.000 2.063 104 K HA -0.240 4.079 4.320 -0.001 0.000 0.208 104 K C 1.900 178.397 176.600 -0.171 0.000 1.048 104 K CA 2.085 58.322 56.287 -0.084 0.000 0.928 104 K CB -0.221 32.306 32.500 0.046 0.000 0.713 104 K HN 0.498 nan 8.250 nan 0.000 0.442 105 E N 0.129 120.242 120.200 -0.146 0.000 2.051 105 E HA -0.168 4.181 4.350 -0.001 0.000 0.192 105 E C 2.056 178.504 176.600 -0.254 0.000 0.991 105 E CA 1.472 57.773 56.400 -0.165 0.000 0.799 105 E CB -0.028 29.593 29.700 -0.132 0.000 0.748 105 E HN 0.095 nan 8.360 nan 0.000 0.449 106 V N 0.997 120.671 119.914 -0.400 0.000 2.332 106 V HA -0.320 3.799 4.120 -0.001 0.000 0.248 106 V C 2.372 178.215 176.094 -0.419 0.000 1.055 106 V CA 1.606 63.617 62.300 -0.482 0.000 1.038 106 V CB -0.456 30.845 31.823 -0.869 0.000 0.651 106 V HN 0.487 nan 8.190 nan 0.000 0.450 107 C N 0.694 119.705 119.300 -0.482 0.000 2.422 107 C HA -0.089 4.370 4.460 -0.001 0.000 0.286 107 C C 3.086 177.934 174.990 -0.236 0.000 1.412 107 C CA 1.175 59.948 59.018 -0.408 0.000 1.786 107 C CB -1.377 26.067 27.740 -0.493 0.000 1.835 107 C HN 0.782 nan 8.230 nan 0.000 0.533 108 S N -0.005 115.574 115.700 -0.203 0.000 2.489 108 S HA 0.207 4.676 4.470 -0.001 0.000 0.228 108 S C 1.694 176.226 174.600 -0.113 0.000 0.995 108 S CA 1.389 59.512 58.200 -0.128 0.000 0.934 108 S CB -0.420 62.716 63.200 -0.108 0.000 0.771 108 S HN 1.045 nan 8.310 nan 0.000 0.522 109 G N 1.492 110.205 108.800 -0.145 0.000 2.179 109 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.260 109 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.260 109 G C 0.648 175.491 174.900 -0.095 0.000 0.977 109 G CA 0.475 45.506 45.100 -0.115 0.000 0.641 109 G HN 0.561 nan 8.290 nan 0.000 0.533 110 K N 0.442 120.781 120.400 -0.101 0.000 2.476 110 K HA 0.164 4.483 4.320 -0.001 0.000 0.196 110 K C 2.165 178.708 176.600 -0.094 0.000 1.025 110 K CA 1.070 57.303 56.287 -0.090 0.000 1.138 110 K CB 0.122 32.570 32.500 -0.086 0.000 0.860 110 K HN 0.576 nan 8.250 nan 0.000 0.515 111 T N -4.467 110.023 114.554 -0.106 0.000 2.990 111 T HA 0.164 4.513 4.350 -0.001 0.000 0.250 111 T C 1.541 176.146 174.700 -0.157 0.000 1.041 111 T CA 0.571 62.600 62.100 -0.118 0.000 1.010 111 T CB 0.536 69.347 68.868 -0.096 0.000 1.003 111 T HN 0.248 nan 8.240 nan 0.000 0.499 112 G N 1.481 110.224 108.800 -0.097 0.000 2.234 112 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.260 112 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.260 112 G C 0.117 174.923 174.900 -0.157 0.000 0.987 112 G CA 0.342 45.398 45.100 -0.074 0.000 0.625 112 G HN 0.735 nan 8.290 nan 0.000 0.532 113 H N 0.779 119.833 119.070 -0.028 0.000 2.607 113 H HA 0.613 5.168 4.556 -0.001 0.000 0.367 113 H C 0.754 176.085 175.328 0.006 0.000 1.181 113 H CA 0.625 56.678 56.048 0.007 0.000 1.402 113 H CB 1.226 31.008 29.762 0.033 0.000 1.474 113 H HN 0.602 nan 8.280 nan 0.000 0.596 114 A N 1.728 124.709 122.820 0.269 0.000 2.325 114 A HA 0.274 4.594 4.320 -0.001 0.000 0.333 114 A C 0.043 177.747 177.584 0.200 0.000 1.155 114 A CA -0.738 51.397 52.037 0.165 0.000 0.814 114 A CB 0.665 19.799 19.000 0.223 0.000 1.206 114 A HN 0.739 nan 8.150 nan 0.000 0.482 115 E N 0.459 120.687 120.200 0.046 0.000 2.324 115 E HA 0.370 4.719 4.350 -0.001 0.000 0.271 115 E C -0.198 176.526 176.600 0.206 0.000 1.028 115 E CA -0.042 56.394 56.400 0.060 0.000 0.890 115 E CB 0.920 30.351 29.700 -0.448 0.000 1.004 115 E HN 0.587 nan 8.360 nan 0.000 0.431 116 V N 0.116 120.242 119.914 0.353 0.000 3.130 116 V HA 0.649 4.768 4.120 -0.001 0.000 0.310 116 V C -0.731 175.565 176.094 0.336 0.000 1.158 116 V CA -1.047 61.437 62.300 0.308 0.000 1.029 116 V CB 1.899 33.896 31.823 0.290 0.000 1.057 116 V HN 0.386 nan 8.190 nan 0.000 0.436 117 V N 1.993 122.043 119.914 0.226 0.000 2.495 117 V HA 0.713 4.833 4.120 -0.001 0.000 0.298 117 V C -0.175 175.888 176.094 -0.053 0.000 1.031 117 V CA -0.657 61.726 62.300 0.139 0.000 0.871 117 V CB 1.585 33.511 31.823 0.171 0.000 0.988 117 V HN 1.161 nan 8.190 nan 0.000 0.432 118 R N 4.668 125.045 120.500 -0.205 0.000 2.346 118 R HA 0.737 5.076 4.340 -0.001 0.000 0.311 118 R C -1.680 174.421 176.300 -0.331 0.000 0.983 118 R CA -0.461 55.357 56.100 -0.470 0.000 0.880 118 R CB 1.804 31.479 30.300 -1.041 0.000 1.100 118 R HN 0.637 nan 8.270 nan 0.000 0.453 119 V N 5.550 125.278 119.914 -0.310 0.000 2.409 119 V HA 0.300 4.419 4.120 -0.001 0.000 0.291 119 V C -0.432 175.624 176.094 -0.063 0.000 1.020 119 V CA -0.813 61.385 62.300 -0.171 0.000 0.848 119 V CB 1.750 33.423 31.823 -0.250 0.000 0.990 119 V HN 0.520 nan 8.190 nan 0.000 0.430 120 V N 6.984 126.835 119.914 -0.105 0.000 2.364 120 V HA 0.559 4.678 4.120 -0.001 0.000 0.272 120 V C -0.283 175.881 176.094 0.116 0.000 1.036 120 V CA -0.290 61.910 62.300 -0.167 0.000 0.880 120 V CB 0.634 32.121 31.823 -0.559 0.000 0.991 120 V HN 0.780 nan 8.190 nan 0.000 0.460 121 F N 2.630 122.558 119.950 -0.036 0.000 2.620 121 F HA 0.813 5.340 4.527 -0.001 0.000 0.320 121 F C -0.529 175.307 175.800 0.061 0.000 1.069 121 F CA -1.317 56.715 58.000 0.052 0.000 0.953 121 F CB 1.821 40.869 39.000 0.081 0.000 1.322 121 F HN 0.191 nan 8.300 nan 0.000 0.479 122 Q N 2.911 122.829 119.800 0.197 0.000 2.430 122 Q HA 0.407 4.746 4.340 -0.001 0.000 0.245 122 Q C -2.071 174.049 176.000 0.201 0.000 1.021 122 Q CA -3.131 52.733 55.803 0.101 0.000 0.867 122 Q CB 1.479 30.350 28.738 0.222 0.000 1.210 122 Q HN 0.364 nan 8.270 nan 0.000 0.487 123 P HA -0.169 nan 4.420 nan 0.000 0.219 123 P C -0.026 177.345 177.300 0.117 0.000 1.146 123 P CA 1.241 64.473 63.100 0.220 0.000 0.808 123 P CB 0.402 32.180 31.700 0.130 0.000 0.779 124 E N -1.776 118.414 120.200 -0.016 0.000 2.478 124 E HA -0.136 4.214 4.350 -0.001 0.000 0.198 124 E C 1.332 177.742 176.600 -0.316 0.000 1.046 124 E CA 0.617 56.919 56.400 -0.164 0.000 0.870 124 E CB -0.346 29.197 29.700 -0.261 0.000 0.818 124 E HN 0.524 nan 8.360 nan 0.000 0.527 125 H N -0.759 118.381 119.070 0.117 0.000 2.855 125 H HA 0.360 4.916 4.556 -0.001 0.000 0.259 125 H C 0.305 175.705 175.328 0.121 0.000 0.972 125 H CA 0.210 56.322 56.048 0.106 0.000 1.213 125 H CB 1.563 31.386 29.762 0.101 0.000 1.451 125 H HN 0.044 nan 8.280 nan 0.000 0.484 126 I N 1.771 122.505 120.570 0.273 0.000 2.649 126 I HA 0.147 4.317 4.170 -0.001 0.000 0.289 126 I C -0.490 175.770 176.117 0.239 0.000 1.222 126 I CA -0.523 60.898 61.300 0.203 0.000 1.046 126 I CB 1.635 39.731 38.000 0.161 0.000 1.272 126 I HN 0.047 nan 8.210 nan 0.000 0.425 127 S N 5.400 121.183 115.700 0.138 0.000 2.632 127 S HA 0.267 4.737 4.470 -0.001 0.000 0.271 127 S C 0.820 175.439 174.600 0.032 0.000 1.260 127 S CA -0.398 57.908 58.200 0.176 0.000 1.010 127 S CB 1.181 64.459 63.200 0.130 0.000 0.965 127 S HN 0.650 nan 8.310 nan 0.000 0.534 128 F N 1.730 121.652 119.950 -0.047 0.000 2.161 128 F HA -0.025 4.502 4.527 -0.001 0.000 0.300 128 F C 2.001 177.698 175.800 -0.172 0.000 1.089 128 F CA 1.921 59.746 58.000 -0.292 0.000 1.282 128 F CB -0.723 38.051 39.000 -0.377 0.000 1.010 128 F HN 0.738 nan 8.300 nan 0.000 0.485 129 E N 0.344 120.484 120.200 -0.101 0.000 2.077 129 E HA -0.209 4.141 4.350 -0.001 0.000 0.193 129 E C 2.069 178.575 176.600 -0.156 0.000 0.989 129 E CA 1.719 58.039 56.400 -0.133 0.000 0.800 129 E CB -0.309 29.396 29.700 0.008 0.000 0.746 129 E HN 0.497 nan 8.360 nan 0.000 0.452 130 E N 0.072 120.205 120.200 -0.112 0.000 2.110 130 E HA -0.140 4.209 4.350 -0.001 0.000 0.193 130 E C 1.931 178.436 176.600 -0.159 0.000 0.988 130 E CA 0.780 57.121 56.400 -0.098 0.000 0.804 130 E CB -0.074 29.599 29.700 -0.046 0.000 0.745 130 E HN 0.202 nan 8.360 nan 0.000 0.458 131 L N 0.212 121.284 121.223 -0.253 0.000 2.093 131 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 131 L C 2.246 178.902 176.870 -0.356 0.000 1.085 131 L CA 0.710 55.404 54.840 -0.243 0.000 0.755 131 L CB -0.260 41.611 42.059 -0.313 0.000 0.904 131 L HN 0.190 nan 8.230 nan 0.000 0.435 132 L N -0.322 120.620 121.223 -0.469 0.000 2.083 132 L HA -0.238 4.101 4.340 -0.001 0.000 0.209 132 L C 2.633 179.405 176.870 -0.163 0.000 1.083 132 L CA 1.263 55.846 54.840 -0.428 0.000 0.752 132 L CB -0.366 41.503 42.059 -0.317 0.000 0.899 132 L HN 0.187 nan 8.230 nan 0.000 0.433 133 K N -0.283 120.058 120.400 -0.099 0.000 2.026 133 K HA -0.164 4.156 4.320 -0.001 0.000 0.208 133 K C 1.986 178.509 176.600 -0.128 0.000 1.048 133 K CA 1.367 57.627 56.287 -0.046 0.000 0.929 133 K CB -0.085 32.386 32.500 -0.048 0.000 0.713 133 K HN 0.029 nan 8.250 nan 0.000 0.439 134 V N 0.987 120.792 119.914 -0.182 0.000 2.287 134 V HA -0.263 3.857 4.120 -0.001 0.000 0.248 134 V C 1.998 177.920 176.094 -0.287 0.000 1.053 134 V CA 2.063 64.205 62.300 -0.264 0.000 1.027 134 V CB -0.633 30.988 31.823 -0.338 0.000 0.646 134 V HN 0.347 nan 8.190 nan 0.000 0.447 135 F N -0.007 119.639 119.950 -0.507 0.000 2.065 135 F HA -0.247 4.280 4.527 -0.001 0.000 0.298 135 F C 2.071 177.645 175.800 -0.377 0.000 1.112 135 F CA 1.852 59.488 58.000 -0.606 0.000 1.212 135 F CB -0.607 37.674 39.000 -1.198 0.000 0.975 135 F HN 0.176 nan 8.300 nan 0.000 0.476 136 W N 1.126 122.148 121.300 -0.464 0.000 2.358 136 W HA -0.159 4.500 4.660 -0.001 0.000 0.303 136 W C 2.480 178.568 176.519 -0.717 0.000 1.208 136 W CA 1.280 58.132 57.345 -0.822 0.000 1.274 136 W CB -0.622 28.115 29.460 -1.204 0.000 1.138 136 W HN 0.265 nan 8.180 nan 0.000 0.515 137 E N -0.481 119.554 120.200 -0.274 0.000 2.502 137 E HA -0.041 4.309 4.350 -0.001 0.000 0.194 137 E C 0.862 177.341 176.600 -0.200 0.000 1.062 137 E CA 0.579 56.865 56.400 -0.190 0.000 0.867 137 E CB -0.462 29.160 29.700 -0.131 0.000 0.888 137 E HN 0.350 nan 8.360 nan 0.000 0.510 138 N N 1.023 119.585 118.700 -0.231 0.000 2.200 138 N HA 0.042 4.781 4.740 -0.001 0.000 0.224 138 N C -0.592 174.847 175.510 -0.119 0.000 1.179 138 N CA 0.059 52.991 53.050 -0.197 0.000 0.877 138 N CB 0.552 38.886 38.487 -0.254 0.000 1.072 138 N HN 0.404 nan 8.380 nan 0.000 0.519 139 H N -1.787 117.097 119.070 -0.311 0.000 2.981 139 H HA 0.235 4.790 4.556 -0.001 0.000 0.327 139 H C -1.914 173.281 175.328 -0.221 0.000 1.342 139 H CA -0.542 55.347 56.048 -0.264 0.000 1.123 139 H CB 0.984 30.576 29.762 -0.284 0.000 1.851 139 H HN -0.237 nan 8.280 nan 0.000 0.531 140 D N 2.350 122.540 120.400 -0.350 0.000 2.396 140 D HA 0.199 4.839 4.640 -0.001 0.000 0.225 140 D C -1.874 174.217 176.300 -0.348 0.000 1.121 140 D CA -2.169 51.627 54.000 -0.340 0.000 0.853 140 D CB 1.448 42.147 40.800 -0.167 0.000 1.043 140 D HN 0.336 nan 8.370 nan 0.000 0.500 141 P HA 0.068 nan 4.420 nan 0.000 0.256 141 P C 0.511 177.865 177.300 0.089 0.000 1.384 141 P CA 0.208 63.258 63.100 -0.082 0.000 0.879 141 P CB -0.134 31.668 31.700 0.170 0.000 1.403 142 T N -5.240 109.335 114.554 0.035 0.000 3.145 142 T HA 0.192 4.542 4.350 -0.001 0.000 0.281 142 T C 1.115 175.857 174.700 0.071 0.000 1.003 142 T CA -0.081 62.062 62.100 0.071 0.000 0.901 142 T CB -0.332 68.574 68.868 0.064 0.000 1.112 142 T HN 0.013 nan 8.240 nan 0.000 0.535 143 Q N 1.308 121.147 119.800 0.066 0.000 2.360 143 Q HA 0.412 4.751 4.340 -0.001 0.000 0.202 143 Q C 1.266 177.315 176.000 0.082 0.000 0.915 143 Q CA 0.027 55.870 55.803 0.065 0.000 0.943 143 Q CB 0.245 29.008 28.738 0.042 0.000 1.064 143 Q HN 0.760 nan 8.270 nan 0.000 0.511 147 Q N 1.779 121.504 119.800 -0.124 0.000 2.444 147 Q HA 0.457 4.797 4.340 -0.001 0.000 0.251 147 Q C 0.130 176.008 176.000 -0.203 0.000 0.939 147 Q CA 0.704 56.446 55.803 -0.101 0.000 0.740 147 Q CB 1.666 30.385 28.738 -0.033 0.000 1.308 147 Q HN 1.047 nan 8.270 nan 0.000 0.461 148 G N 3.705 112.415 108.800 -0.149 0.000 2.622 148 G HA2 -0.400 3.559 3.960 -0.001 0.000 0.307 148 G HA3 -0.400 3.559 3.960 -0.001 0.000 0.307 148 G C 0.503 175.250 174.900 -0.255 0.000 1.226 148 G CA 0.358 45.369 45.100 -0.149 0.000 0.997 148 G HN 0.653 nan 8.290 nan 0.000 0.551 149 N N 2.511 121.074 118.700 -0.229 0.000 2.461 149 N HA 0.090 4.829 4.740 -0.001 0.000 0.188 149 N C -0.180 175.053 175.510 -0.462 0.000 1.134 149 N CA 0.809 53.709 53.050 -0.251 0.000 0.878 149 N CB 0.074 38.507 38.487 -0.090 0.000 0.972 149 N HN 0.507 nan 8.380 nan 0.000 0.456 150 D N 1.032 121.060 120.400 -0.620 0.000 2.317 150 D HA 0.134 4.773 4.640 -0.001 0.000 0.234 150 D C -0.059 175.767 176.300 -0.790 0.000 1.112 150 D CA 0.038 53.516 54.000 -0.870 0.000 0.840 150 D CB 0.934 40.874 40.800 -1.432 0.000 1.078 150 D HN 0.140 nan 8.370 nan 0.000 0.486 151 H N 0.844 119.817 119.070 -0.162 0.000 2.459 151 H HA 0.616 5.171 4.556 -0.001 0.000 0.332 151 H C 0.837 176.328 175.328 0.272 0.000 1.094 151 H CA -0.587 55.502 56.048 0.068 0.000 1.224 151 H CB 2.093 31.874 29.762 0.032 0.000 1.449 151 H HN 0.654 nan 8.280 nan 0.000 0.484 152 G N 0.491 109.503 108.800 0.354 0.000 2.316 152 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.468 152 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.468 152 G C 0.615 175.578 174.900 0.106 0.000 1.523 152 G CA -0.163 45.060 45.100 0.206 0.000 0.972 152 G HN 0.519 nan 8.290 nan 0.000 0.667 153 S N -0.099 115.611 115.700 0.017 0.000 2.440 153 S HA -0.202 4.268 4.470 -0.001 0.000 0.238 153 S C 1.968 176.525 174.600 -0.071 0.000 1.010 153 S CA 1.913 60.114 58.200 0.002 0.000 0.972 153 S CB -0.147 63.055 63.200 0.003 0.000 0.774 153 S HN 1.189 nan 8.310 nan 0.000 0.501 154 Q N 0.433 120.081 119.800 -0.253 0.000 2.488 154 Q HA -0.055 4.284 4.340 -0.001 0.000 0.211 154 Q C 0.414 176.101 176.000 -0.522 0.000 0.967 154 Q CA 0.898 56.449 55.803 -0.420 0.000 0.926 154 Q CB -0.637 27.740 28.738 -0.601 0.000 0.992 154 Q HN 0.824 nan 8.270 nan 0.000 0.506 155 Y N 1.558 121.833 120.300 -0.041 0.000 2.507 155 Y HA 0.245 4.795 4.550 -0.001 0.000 0.254 155 Y C 0.628 176.524 175.900 -0.006 0.000 1.171 155 Y CA -1.003 57.065 58.100 -0.054 0.000 1.238 155 Y CB 0.502 38.910 38.460 -0.087 0.000 1.148 155 Y HN 0.112 nan 8.280 nan 0.000 0.525 156 R N 0.281 120.849 120.500 0.113 0.000 2.694 156 R HA 0.227 4.566 4.340 -0.001 0.000 0.268 156 R C 0.363 176.733 176.300 0.117 0.000 1.061 156 R CA -0.234 55.938 56.100 0.121 0.000 1.133 156 R CB 0.638 31.003 30.300 0.109 0.000 1.020 156 R HN 0.022 nan 8.270 nan 0.000 0.475 157 S N 0.688 116.481 115.700 0.155 0.000 2.564 157 S HA 0.489 4.958 4.470 -0.001 0.000 0.278 157 S C -0.603 174.083 174.600 0.144 0.000 1.333 157 S CA 0.220 58.535 58.200 0.192 0.000 1.048 157 S CB 0.418 63.846 63.200 0.381 0.000 0.900 157 S HN 0.804 nan 8.310 nan 0.000 0.505 158 A N 4.238 127.108 122.820 0.083 0.000 2.608 158 A HA 0.720 5.040 4.320 -0.001 0.000 0.292 158 A C -1.498 175.814 177.584 -0.453 0.000 1.066 158 A CA -0.728 51.176 52.037 -0.222 0.000 0.676 158 A CB 1.016 19.734 19.000 -0.469 0.000 1.277 158 A HN 0.788 nan 8.150 nan 0.000 0.413 159 I N 0.962 121.172 120.570 -0.601 0.000 2.512 159 I HA 0.329 4.499 4.170 -0.001 0.000 0.287 159 I C -1.647 174.189 176.117 -0.468 0.000 1.069 159 I CA -0.114 60.850 61.300 -0.561 0.000 1.056 159 I CB 1.883 39.652 38.000 -0.385 0.000 1.229 159 I HN 0.687 nan 8.210 nan 0.000 0.429 160 Y N 6.438 126.627 120.300 -0.185 0.000 2.919 160 Y HA 0.336 4.885 4.550 -0.001 0.000 0.341 160 Y C -2.240 173.567 175.900 -0.155 0.000 1.045 160 Y CA -2.599 55.430 58.100 -0.119 0.000 1.218 160 Y CB 0.778 39.188 38.460 -0.082 0.000 1.137 160 Y HN 0.328 nan 8.280 nan 0.000 0.577 161 P HA -0.009 nan 4.420 nan 0.000 0.269 161 P C 0.783 178.053 177.300 -0.049 0.000 1.209 161 P CA 0.061 63.133 63.100 -0.047 0.000 0.776 161 P CB 0.996 32.696 31.700 -0.001 0.000 0.876 162 T N -2.618 111.884 114.554 -0.086 0.000 3.145 162 T HA 0.296 4.645 4.350 -0.001 0.000 0.255 162 T C 0.349 174.943 174.700 -0.176 0.000 1.039 162 T CA -0.149 61.884 62.100 -0.112 0.000 0.928 162 T CB -0.613 68.189 68.868 -0.111 0.000 1.029 162 T HN 0.552 nan 8.240 nan 0.000 0.554 163 S N -0.915 114.658 115.700 -0.212 0.000 2.547 163 S HA 0.735 5.204 4.470 -0.001 0.000 0.270 163 S C 1.025 175.536 174.600 -0.148 0.000 1.150 163 S CA -0.429 57.625 58.200 -0.243 0.000 0.850 163 S CB 1.204 64.132 63.200 -0.454 0.000 1.118 163 S HN 0.198 nan 8.310 nan 0.000 0.461 164 A N 1.294 124.051 122.820 -0.105 0.000 1.972 164 A HA -0.020 4.299 4.320 -0.001 0.000 0.219 164 A C 1.748 179.317 177.584 -0.026 0.000 1.169 164 A CA 1.792 53.801 52.037 -0.046 0.000 0.635 164 A CB -1.073 17.909 19.000 -0.031 0.000 0.810 164 A HN 0.941 nan 8.150 nan 0.000 0.446 165 E N -0.805 119.353 120.200 -0.070 0.000 2.110 165 E HA -0.205 4.144 4.350 -0.001 0.000 0.193 165 E C 1.795 178.456 176.600 0.102 0.000 0.988 165 E CA 1.374 57.776 56.400 0.003 0.000 0.804 165 E CB -0.412 29.281 29.700 -0.012 0.000 0.745 165 E HN 0.844 nan 8.360 nan 0.000 0.458 166 H N -0.140 118.834 119.070 -0.160 0.000 2.421 166 H HA -0.080 4.476 4.556 -0.001 0.000 0.298 166 H C 2.210 177.520 175.328 -0.030 0.000 1.087 166 H CA 0.796 56.656 56.048 -0.313 0.000 1.330 166 H CB 0.235 29.509 29.762 -0.814 0.000 1.388 166 H HN 0.001 nan 8.280 nan 0.000 0.526 167 V N 0.318 120.297 119.914 0.107 0.000 2.287 167 V HA -0.233 3.886 4.120 -0.001 0.000 0.248 167 V C 2.720 178.907 176.094 0.155 0.000 1.053 167 V CA 1.919 64.292 62.300 0.121 0.000 1.027 167 V CB -1.003 30.863 31.823 0.073 0.000 0.646 167 V HN 0.602 nan 8.190 nan 0.000 0.447 168 G N -0.415 108.466 108.800 0.135 0.000 2.440 168 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.218 168 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.218 168 G C 1.758 176.763 174.900 0.176 0.000 1.154 168 G CA 1.111 46.291 45.100 0.133 0.000 0.767 168 G HN 0.629 nan 8.290 nan 0.000 0.552 169 A N 1.041 124.005 122.820 0.239 0.000 1.930 169 A HA 0.313 4.632 4.320 -0.001 0.000 0.217 169 A C 2.801 180.566 177.584 0.301 0.000 1.175 169 A CA 2.148 54.357 52.037 0.287 0.000 0.627 169 A CB -0.701 18.553 19.000 0.423 0.000 0.815 169 A HN 0.758 nan 8.150 nan 0.000 0.443 170 A N -0.044 122.998 122.820 0.370 0.000 1.877 170 A HA -0.035 4.285 4.320 -0.001 0.000 0.216 170 A C 2.154 179.914 177.584 0.293 0.000 1.186 170 A CA 1.485 53.719 52.037 0.329 0.000 0.620 170 A CB -0.624 18.559 19.000 0.305 0.000 0.822 170 A HN 0.473 nan 8.150 nan 0.000 0.443 171 L N -0.500 120.860 121.223 0.228 0.000 2.046 171 L HA -0.197 4.142 4.340 -0.001 0.000 0.208 171 L C 2.627 179.592 176.870 0.157 0.000 1.077 171 L CA 1.943 56.895 54.840 0.187 0.000 0.747 171 L CB -0.495 41.650 42.059 0.143 0.000 0.896 171 L HN 0.525 nan 8.230 nan 0.000 0.432 172 K N 0.661 121.150 120.400 0.147 0.000 2.057 172 K HA -0.192 4.128 4.320 -0.001 0.000 0.207 172 K C 2.373 179.031 176.600 0.098 0.000 1.049 172 K CA 1.762 58.114 56.287 0.108 0.000 0.931 172 K CB -0.080 32.482 32.500 0.104 0.000 0.714 172 K HN 0.336 nan 8.250 nan 0.000 0.440 173 S N 0.868 116.661 115.700 0.156 0.000 2.382 173 S HA -0.217 4.252 4.470 -0.001 0.000 0.228 173 S C 2.066 176.646 174.600 -0.033 0.000 1.027 173 S CA 1.471 59.759 58.200 0.147 0.000 0.991 173 S CB -0.341 63.063 63.200 0.340 0.000 0.823 173 S HN 0.462 nan 8.310 nan 0.000 0.469 174 K N 1.293 121.750 120.400 0.094 0.000 2.025 174 K HA -0.107 4.212 4.320 -0.001 0.000 0.207 174 K C 2.190 178.713 176.600 -0.128 0.000 1.049 174 K CA 1.501 57.723 56.287 -0.109 0.000 0.933 174 K CB -0.283 32.358 32.500 0.234 0.000 0.714 174 K HN 0.530 nan 8.250 nan 0.000 0.438 175 E N 0.591 120.781 120.200 -0.017 0.000 2.085 175 E HA -0.197 4.152 4.350 -0.001 0.000 0.194 175 E C 1.747 178.312 176.600 -0.058 0.000 0.994 175 E CA 1.496 57.883 56.400 -0.022 0.000 0.801 175 E CB -0.055 29.654 29.700 0.015 0.000 0.743 175 E HN 0.406 nan 8.360 nan 0.000 0.453 176 D N 0.068 120.434 120.400 -0.056 0.000 2.097 176 D HA -0.173 4.467 4.640 -0.001 0.000 0.195 176 D C 1.758 178.006 176.300 -0.086 0.000 0.989 176 D CA 0.998 54.966 54.000 -0.053 0.000 0.827 176 D CB -0.455 40.332 40.800 -0.021 0.000 0.966 176 D HN 0.176 nan 8.370 nan 0.000 0.456 177 Y N 1.220 121.302 120.300 -0.363 0.000 2.352 177 Y HA -0.182 4.367 4.550 -0.001 0.000 0.292 177 Y C 2.345 178.057 175.900 -0.313 0.000 1.136 177 Y CA 1.226 59.059 58.100 -0.444 0.000 1.227 177 Y CB -0.130 37.769 38.460 -0.934 0.000 0.991 177 Y HN -0.122 nan 8.280 nan 0.000 0.545 178 Q N 0.817 120.467 119.800 -0.249 0.000 2.124 178 Q HA -0.183 4.156 4.340 -0.001 0.000 0.202 178 Q C 1.881 177.774 176.000 -0.177 0.000 0.977 178 Q CA 2.027 57.709 55.803 -0.202 0.000 0.850 178 Q CB -0.135 28.539 28.738 -0.106 0.000 0.901 178 Q HN 0.429 nan 8.270 nan 0.000 0.429 179 K N -0.997 119.316 120.400 -0.145 0.000 2.097 179 K HA -0.061 4.258 4.320 -0.001 0.000 0.205 179 K C 1.972 178.495 176.600 -0.129 0.000 1.050 179 K CA 1.267 57.488 56.287 -0.110 0.000 0.938 179 K CB -0.018 32.437 32.500 -0.076 0.000 0.718 179 K HN 0.052 nan 8.250 nan 0.000 0.442 180 V N 1.833 121.638 119.914 -0.183 0.000 2.358 180 V HA -0.214 3.905 4.120 -0.001 0.000 0.246 180 V C 2.173 178.217 176.094 -0.083 0.000 1.047 180 V CA 1.508 63.724 62.300 -0.139 0.000 1.035 180 V CB -0.391 31.308 31.823 -0.207 0.000 0.658 180 V HN 0.261 nan 8.190 nan 0.000 0.452 181 L N -0.264 120.795 121.223 -0.273 0.000 2.017 181 L HA -0.162 4.178 4.340 -0.001 0.000 0.208 181 L C 2.670 179.574 176.870 0.057 0.000 1.073 181 L CA 1.725 56.516 54.840 -0.083 0.000 0.745 181 L CB -0.726 41.209 42.059 -0.207 0.000 0.894 181 L HN 0.313 nan 8.230 nan 0.000 0.432 182 S N -0.286 115.387 115.700 -0.046 0.000 2.359 182 S HA -0.238 4.232 4.470 -0.001 0.000 0.223 182 S C 1.804 176.354 174.600 -0.083 0.000 1.039 182 S CA 1.486 59.654 58.200 -0.053 0.000 1.042 182 S CB -0.352 62.809 63.200 -0.066 0.000 0.915 182 S HN 0.426 nan 8.310 nan 0.000 0.439 183 E N 0.359 120.488 120.200 -0.118 0.000 2.114 183 E HA -0.198 4.151 4.350 -0.001 0.000 0.199 183 E C 1.203 177.617 176.600 -0.309 0.000 1.008 183 E CA 1.182 57.444 56.400 -0.230 0.000 0.810 183 E CB -0.241 29.261 29.700 -0.329 0.000 0.739 183 E HN 0.607 nan 8.360 nan 0.000 0.456 184 H N -0.915 118.119 119.070 -0.060 0.000 2.538 184 H HA 0.153 4.709 4.556 -0.001 0.000 0.286 184 H C 0.908 175.993 175.328 -0.403 0.000 1.035 184 H CA 0.681 56.676 56.048 -0.090 0.000 1.169 184 H CB 0.579 30.430 29.762 0.147 0.000 1.417 184 H HN 0.303 nan 8.280 nan 0.000 0.567 185 G N 0.991 109.623 108.800 -0.279 0.000 2.225 185 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.264 185 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.264 185 G C -0.267 174.232 174.900 -0.668 0.000 1.060 185 G CA -0.033 44.813 45.100 -0.422 0.000 0.833 185 G HN 0.281 nan 8.290 nan 0.000 0.498 186 F N -0.381 119.547 119.950 -0.035 0.000 2.541 186 F HA 0.699 5.225 4.527 -0.001 0.000 0.331 186 F C 1.382 177.153 175.800 -0.049 0.000 1.057 186 F CA -0.204 57.768 58.000 -0.046 0.000 0.975 186 F CB 1.256 40.212 39.000 -0.073 0.000 1.246 186 F HN 0.184 nan 8.300 nan 0.000 0.484 187 G N 0.355 109.265 108.800 0.183 0.000 2.489 187 G HA2 0.278 4.237 3.960 -0.001 0.000 0.271 187 G HA3 0.278 4.237 3.960 -0.001 0.000 0.271 187 G C -0.978 173.961 174.900 0.065 0.000 1.427 187 G CA -0.716 44.437 45.100 0.089 0.000 1.057 187 G HN 0.621 nan 8.290 nan 0.000 0.532 188 L N 0.339 121.595 121.223 0.055 0.000 2.331 188 L HA 0.382 4.721 4.340 -0.001 0.000 0.278 188 L C 0.154 177.067 176.870 0.073 0.000 1.106 188 L CA -0.548 54.322 54.840 0.050 0.000 0.824 188 L CB 0.652 42.740 42.059 0.048 0.000 1.142 188 L HN 0.296 nan 8.230 nan 0.000 0.443 189 I N 4.037 124.654 120.570 0.079 0.000 2.668 189 I HA -0.083 4.087 4.170 -0.001 0.000 0.285 189 I C 1.365 177.579 176.117 0.161 0.000 1.168 189 I CA 0.310 61.693 61.300 0.139 0.000 1.424 189 I CB 1.220 39.313 38.000 0.156 0.000 1.377 189 I HN 0.711 nan 8.210 nan 0.000 0.560 190 T N -0.112 114.550 114.554 0.180 0.000 3.069 190 T HA 0.055 4.404 4.350 -0.001 0.000 0.252 190 T C 0.767 175.587 174.700 0.200 0.000 1.053 190 T CA -0.336 61.863 62.100 0.165 0.000 0.964 190 T CB -0.348 68.600 68.868 0.134 0.000 1.005 190 T HN 0.540 nan 8.240 nan 0.000 0.532 191 T N 4.044 118.766 114.554 0.280 0.000 2.891 191 T HA 0.042 4.392 4.350 -0.001 0.000 0.296 191 T C -0.121 174.707 174.700 0.214 0.000 1.025 191 T CA 0.276 62.556 62.100 0.300 0.000 1.149 191 T CB 0.161 69.317 68.868 0.480 0.000 1.007 191 T HN 0.369 nan 8.240 nan 0.000 0.528 192 D N 3.425 123.913 120.400 0.146 0.000 2.380 192 D HA 0.232 4.872 4.640 -0.001 0.000 0.230 192 D C -0.413 175.933 176.300 0.078 0.000 1.154 192 D CA -0.506 53.572 54.000 0.131 0.000 0.859 192 D CB 0.015 40.905 40.800 0.151 0.000 1.045 192 D HN 0.411 nan 8.370 nan 0.000 0.495 193 I N 4.738 125.387 120.570 0.131 0.000 2.355 193 I HA 0.429 4.598 4.170 -0.001 0.000 0.288 193 I C 0.258 176.482 176.117 0.178 0.000 0.999 193 I CA -0.666 60.706 61.300 0.120 0.000 1.163 193 I CB 0.958 39.044 38.000 0.143 0.000 1.316 193 I HN 0.134 nan 8.210 nan 0.000 0.454 194 R N 4.389 125.046 120.500 0.261 0.000 2.626 194 R HA 0.349 4.689 4.340 -0.001 0.000 0.274 194 R C -0.935 175.475 176.300 0.183 0.000 1.031 194 R CA -0.885 55.341 56.100 0.210 0.000 0.898 194 R CB 2.867 33.273 30.300 0.177 0.000 1.222 194 R HN 0.551 nan 8.270 nan 0.000 0.455 195 E N 0.443 120.697 120.200 0.090 0.000 2.371 195 E HA 0.245 4.594 4.350 -0.001 0.000 0.257 195 E C 0.448 177.049 176.600 0.002 0.000 1.134 195 E CA 0.516 56.943 56.400 0.045 0.000 0.919 195 E CB 0.636 30.350 29.700 0.024 0.000 1.025 195 E HN 0.759 nan 8.360 nan 0.000 0.438 196 G N 2.177 110.963 108.800 -0.024 0.000 2.341 196 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.292 196 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.292 196 G C -0.197 174.647 174.900 -0.092 0.000 1.021 196 G CA 0.325 45.393 45.100 -0.053 0.000 0.905 196 G HN 0.310 nan 8.290 nan 0.000 0.508 197 Q N -0.100 119.615 119.800 -0.142 0.000 2.227 197 Q HA 0.485 4.825 4.340 -0.001 0.000 0.245 197 Q C 0.490 176.384 176.000 -0.176 0.000 0.926 197 Q CA -0.111 55.553 55.803 -0.232 0.000 0.895 197 Q CB 1.094 29.504 28.738 -0.546 0.000 1.230 197 Q HN 0.249 nan 8.270 nan 0.000 0.450 198 T N 2.181 116.613 114.554 -0.204 0.000 2.817 198 T HA 0.279 4.628 4.350 -0.001 0.000 0.293 198 T C -0.348 174.122 174.700 -0.384 0.000 0.964 198 T CA -0.287 61.626 62.100 -0.311 0.000 1.085 198 T CB 0.012 68.595 68.868 -0.474 0.000 0.921 198 T HN 0.324 nan 8.240 nan 0.000 0.502 199 F N 4.400 124.109 119.950 -0.402 0.000 2.424 199 F HA 0.450 4.977 4.527 -0.001 0.000 0.356 199 F C -1.000 174.577 175.800 -0.371 0.000 1.110 199 F CA -1.097 56.712 58.000 -0.319 0.000 1.161 199 F CB 0.239 39.101 39.000 -0.229 0.000 1.115 199 F HN 0.521 nan 8.300 nan 0.000 0.507 200 Y N 5.733 125.674 120.300 -0.597 0.000 2.331 200 Y HA 0.316 4.866 4.550 -0.001 0.000 0.338 200 Y C -0.576 174.850 175.900 -0.791 0.000 0.992 200 Y CA -0.839 57.017 58.100 -0.407 0.000 1.121 200 Y CB 0.664 39.002 38.460 -0.203 0.000 1.184 200 Y HN 0.458 nan 8.280 nan 0.000 0.469 201 Y N 1.910 121.965 120.300 -0.410 0.000 2.480 201 Y HA 0.282 4.831 4.550 -0.001 0.000 0.338 201 Y C 0.748 176.424 175.900 -0.372 0.000 1.220 201 Y CA -0.161 57.700 58.100 -0.399 0.000 1.430 201 Y CB 0.403 38.833 38.460 -0.050 0.000 1.311 201 Y HN 0.663 nan 8.280 nan 0.000 0.575 202 A N 2.337 124.922 122.820 -0.392 0.000 2.246 202 A HA 0.424 4.743 4.320 -0.001 0.000 0.291 202 A C -0.118 177.477 177.584 0.019 0.000 1.103 202 A CA -0.869 50.961 52.037 -0.345 0.000 0.844 202 A CB 0.165 18.791 19.000 -0.624 0.000 1.136 202 A HN 0.764 nan 8.150 nan 0.000 0.500 203 E N -0.285 120.004 120.200 0.148 0.000 2.436 203 E HA 0.043 4.392 4.350 -0.001 0.000 0.262 203 E C 0.466 177.046 176.600 -0.034 0.000 1.063 203 E CA 0.700 57.158 56.400 0.098 0.000 0.944 203 E CB 0.379 30.163 29.700 0.140 0.000 0.950 203 E HN 0.707 nan 8.360 nan 0.000 0.444 204 D N 0.896 121.316 120.400 0.032 0.000 2.133 204 D HA -0.268 4.371 4.640 -0.001 0.000 0.195 204 D C 1.594 177.883 176.300 -0.019 0.000 0.997 204 D CA 1.693 55.706 54.000 0.022 0.000 0.840 204 D CB -0.115 40.717 40.800 0.053 0.000 0.947 204 D HN 0.689 nan 8.370 nan 0.000 0.452 205 Y N -1.597 118.680 120.300 -0.038 0.000 2.403 205 Y HA -0.105 4.445 4.550 -0.001 0.000 0.291 205 Y C 1.963 177.825 175.900 -0.063 0.000 1.143 205 Y CA 1.372 59.411 58.100 -0.101 0.000 1.257 205 Y CB -0.766 37.616 38.460 -0.130 0.000 0.984 205 Y HN 0.165 nan 8.280 nan 0.000 0.550 206 H N 0.247 119.011 119.070 -0.511 0.000 2.512 206 H HA 0.085 4.641 4.556 -0.001 0.000 0.279 206 H C 0.350 175.575 175.328 -0.171 0.000 0.999 206 H CA 0.636 56.509 56.048 -0.293 0.000 1.283 206 H CB 0.117 29.588 29.762 -0.486 0.000 1.421 206 H HN 0.412 nan 8.280 nan 0.000 0.554 207 Q N 1.671 121.433 119.800 -0.062 0.000 2.255 207 Q HA -0.013 4.327 4.340 -0.001 0.000 0.280 207 Q C 0.204 176.139 176.000 -0.109 0.000 1.068 207 Q CA 0.157 55.916 55.803 -0.073 0.000 0.911 207 Q CB 0.561 29.273 28.738 -0.043 0.000 1.157 207 Q HN 0.326 nan 8.270 nan 0.000 0.380 208 Q N 0.456 120.212 119.800 -0.075 0.000 2.453 208 Q HA -0.279 4.060 4.340 -0.001 0.000 0.294 208 Q C 0.162 176.106 176.000 -0.093 0.000 1.295 208 Q CA 0.697 56.399 55.803 -0.168 0.000 0.853 208 Q CB -2.429 25.955 28.738 -0.591 0.000 1.193 208 Q HN 0.735 nan 8.270 nan 0.000 0.461 209 Y N 0.278 120.513 120.300 -0.108 0.000 2.114 209 Y HA -0.232 4.317 4.550 -0.001 0.000 0.282 209 Y C 1.399 177.192 175.900 -0.179 0.000 1.165 209 Y CA 2.433 60.368 58.100 -0.274 0.000 1.148 209 Y CB 0.019 38.090 38.460 -0.649 0.000 0.972 209 Y HN 0.440 nan 8.280 nan 0.000 0.504 210 L N -0.750 120.603 121.223 0.216 0.000 2.465 210 L HA -0.104 4.235 4.340 -0.001 0.000 0.224 210 L C 2.572 179.565 176.870 0.205 0.000 1.145 210 L CA 1.081 56.062 54.840 0.235 0.000 0.834 210 L CB -0.502 41.776 42.059 0.364 0.000 0.944 210 L HN 0.229 nan 8.230 nan 0.000 0.451 211 S N 0.189 115.960 115.700 0.118 0.000 2.388 211 S HA -0.079 4.390 4.470 -0.001 0.000 0.223 211 S C 1.957 176.524 174.600 -0.056 0.000 1.034 211 S CA 0.682 58.903 58.200 0.033 0.000 0.963 211 S CB 0.166 63.254 63.200 -0.186 0.000 0.827 211 S HN 0.332 nan 8.310 nan 0.000 0.481 212 K N 0.257 120.471 120.400 -0.311 0.000 2.148 212 K HA 0.036 4.355 4.320 -0.001 0.000 0.204 212 K C 0.021 176.434 176.600 -0.312 0.000 1.050 212 K CA 1.164 57.189 56.287 -0.436 0.000 0.942 212 K CB 0.031 32.149 32.500 -0.637 0.000 0.724 212 K HN 0.262 nan 8.250 nan 0.000 0.446 213 D N -0.804 119.375 120.400 -0.368 0.000 2.364 213 D HA 0.158 4.797 4.640 -0.001 0.000 0.251 213 D C -2.367 173.841 176.300 -0.154 0.000 1.282 213 D CA -2.238 51.578 54.000 -0.306 0.000 0.927 213 D CB 1.343 41.848 40.800 -0.492 0.000 1.267 213 D HN -0.246 nan 8.370 nan 0.000 0.531 214 P HA -0.041 nan 4.420 nan 0.000 0.219 214 P C 0.208 177.618 177.300 0.183 0.000 1.146 214 P CA 0.961 64.119 63.100 0.097 0.000 0.808 214 P CB 0.390 32.145 31.700 0.092 0.000 0.779 215 D N -2.001 118.444 120.400 0.076 0.000 2.368 215 D HA 0.121 4.761 4.640 -0.001 0.000 0.218 215 D C 1.702 177.938 176.300 -0.106 0.000 1.112 215 D CA 0.248 54.267 54.000 0.032 0.000 0.834 215 D CB -0.546 40.247 40.800 -0.012 0.000 0.953 215 D HN 0.124 nan 8.370 nan 0.000 0.505 216 G N 0.350 109.150 108.800 -0.000 0.000 3.026 216 G HA2 0.003 3.962 3.960 -0.001 0.000 0.208 216 G HA3 0.003 3.962 3.960 -0.001 0.000 0.208 216 G C 0.519 175.571 174.900 0.253 0.000 1.169 216 G CA -0.114 45.011 45.100 0.042 0.000 0.788 216 G HN 0.291 nan 8.290 nan 0.000 0.533 217 Y N -1.443 119.044 120.300 0.311 0.000 2.344 217 Y HA 0.683 5.232 4.550 -0.001 0.000 0.330 217 Y C 0.650 176.758 175.900 0.347 0.000 1.330 217 Y CA -1.926 56.458 58.100 0.473 0.000 1.479 217 Y CB 0.014 38.720 38.460 0.409 0.000 1.428 217 Y HN -0.092 nan 8.280 nan 0.000 0.544 218 C N 0.000 119.571 119.300 0.452 0.000 2.653 218 C HA 0.000 4.459 4.460 -0.001 0.000 0.325 218 C CA 0.000 59.159 59.018 0.234 0.000 1.963 218 C CB 0.000 27.843 27.740 0.172 0.000 2.134 218 C HN 0.000 nan 8.230 nan 0.000 0.568