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 1ofi_1_M DATA FIRST_RESID 1 DATA SEQUENCE TTIVSVRRNG QVVVGGDGQV SLGNTVMKGN ARKVRRLYNG KVLAGFAGGT DATA SEQUENCE ADAFTLFELF ERKLEMHQGH LLKSAVELAK DWRTDRALRK LEAMLIVADE DATA SEQUENCE KESLIITGIG DVVQPEEDQI LAIGSGGNYA LSAARALVEN TELSAHEIVE DATA SEQUENCE KSLRIAGDIC VFTNTNFTIE ELPN 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.713 174.700 0.022 0.000 1.109 1 T CA 0.000 62.125 62.100 0.042 0.000 1.349 1 T CB 0.000 68.851 68.868 -0.028 0.000 0.612 2 T N 0.564 115.099 114.554 -0.033 0.000 2.971 2 T HA 0.781 5.131 4.350 -0.000 0.000 0.304 2 T C -1.279 173.358 174.700 -0.105 0.000 1.038 2 T CA -0.872 61.195 62.100 -0.055 0.000 1.007 2 T CB 1.107 69.950 68.868 -0.042 0.000 1.055 2 T HN 0.450 nan 8.240 nan 0.000 0.451 3 I N 3.186 123.700 120.570 -0.092 0.000 2.447 3 I HA 0.650 4.820 4.170 -0.000 0.000 0.287 3 I C -0.721 175.347 176.117 -0.082 0.000 1.023 3 I CA -1.156 60.091 61.300 -0.088 0.000 1.083 3 I CB 1.568 39.534 38.000 -0.057 0.000 1.245 3 I HN 0.701 nan 8.210 nan 0.000 0.434 4 V N 5.847 125.704 119.914 -0.095 0.000 2.623 4 V HA 0.559 4.679 4.120 -0.000 0.000 0.304 4 V C -0.584 175.464 176.094 -0.076 0.000 1.054 4 V CA -0.169 62.081 62.300 -0.084 0.000 0.882 4 V CB 2.206 33.971 31.823 -0.096 0.000 1.002 4 V HN 0.842 nan 8.190 nan 0.000 0.424 5 S N 5.435 121.101 115.700 -0.058 0.000 2.451 5 S HA 0.867 5.337 4.470 -0.000 0.000 0.301 5 S C -0.747 173.826 174.600 -0.045 0.000 1.116 5 S CA -0.378 57.792 58.200 -0.049 0.000 1.093 5 S CB 1.407 64.584 63.200 -0.038 0.000 1.017 5 S HN 0.788 nan 8.310 nan 0.000 0.482 6 V N 4.158 124.047 119.914 -0.042 0.000 3.164 6 V HA 0.771 4.891 4.120 -0.000 0.000 0.313 6 V C -0.240 175.841 176.094 -0.020 0.000 1.188 6 V CA -1.140 61.141 62.300 -0.031 0.000 1.058 6 V CB 2.118 33.922 31.823 -0.033 0.000 1.110 6 V HN 0.916 nan 8.190 nan 0.000 0.453 7 R N 1.332 121.825 120.500 -0.012 0.000 3.072 7 R HA 0.444 4.784 4.340 -0.000 0.000 0.293 7 R C -1.483 174.817 176.300 0.000 0.000 1.210 7 R CA -0.517 55.580 56.100 -0.005 0.000 1.121 7 R CB 1.079 31.374 30.300 -0.009 0.000 1.286 7 R HN 0.849 nan 8.270 nan 0.000 0.393 8 R N 3.479 123.983 120.500 0.007 0.000 2.510 8 R HA 0.273 4.613 4.340 -0.000 0.000 0.287 8 R C -1.022 175.286 176.300 0.013 0.000 1.084 8 R CA -0.600 55.506 56.100 0.010 0.000 0.934 8 R CB 1.079 31.387 30.300 0.012 0.000 1.201 8 R HN 0.808 nan 8.270 nan 0.000 0.431 9 N N 2.338 121.044 118.700 0.010 0.000 2.663 9 N HA -0.154 4.586 4.740 -0.000 0.000 0.263 9 N C 0.083 175.600 175.510 0.012 0.000 1.109 9 N CA 1.388 54.445 53.050 0.011 0.000 0.701 9 N CB -0.893 37.602 38.487 0.013 0.000 0.879 9 N HN 1.107 nan 8.380 nan 0.000 0.550 10 G N 0.523 109.329 108.800 0.010 0.000 2.393 10 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.299 10 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.299 10 G C -0.364 174.544 174.900 0.014 0.000 0.990 10 G CA 0.497 45.603 45.100 0.010 0.000 1.118 10 G HN 0.596 nan 8.290 nan 0.000 0.513 11 Q N -1.319 118.490 119.800 0.015 0.000 2.281 11 Q HA 0.519 4.859 4.340 -0.000 0.000 0.263 11 Q C -0.998 175.012 176.000 0.016 0.000 0.989 11 Q CA -0.708 55.108 55.803 0.021 0.000 0.852 11 Q CB 2.393 31.151 28.738 0.032 0.000 1.337 11 Q HN 0.599 nan 8.270 nan 0.000 0.418 12 V N 3.311 123.233 119.914 0.014 0.000 2.407 12 V HA 0.683 4.803 4.120 -0.000 0.000 0.291 12 V C -1.080 175.016 176.094 0.003 0.000 1.018 12 V CA -0.427 61.875 62.300 0.003 0.000 0.842 12 V CB 1.639 33.460 31.823 -0.003 0.000 0.996 12 V HN 0.535 nan 8.190 nan 0.000 0.426 13 V N 6.372 126.278 119.914 -0.013 0.000 2.823 13 V HA 0.715 4.835 4.120 -0.000 0.000 0.312 13 V C -0.689 175.370 176.094 -0.058 0.000 1.072 13 V CA -0.650 61.630 62.300 -0.034 0.000 0.937 13 V CB 2.219 34.002 31.823 -0.067 0.000 1.013 13 V HN 0.634 nan 8.190 nan 0.000 0.430 14 V N 2.046 121.924 119.914 -0.060 0.000 2.612 14 V HA 0.858 4.978 4.120 -0.000 0.000 0.301 14 V C 0.145 176.199 176.094 -0.066 0.000 1.059 14 V CA -0.160 62.104 62.300 -0.060 0.000 0.886 14 V CB 1.892 33.695 31.823 -0.033 0.000 1.007 14 V HN 1.094 nan 8.190 nan 0.000 0.426 15 G N 2.163 110.906 108.800 -0.095 0.000 2.662 15 G HA2 0.754 4.714 3.960 -0.000 0.000 0.302 15 G HA3 0.754 4.714 3.960 -0.000 0.000 0.302 15 G C -0.345 174.472 174.900 -0.138 0.000 1.389 15 G CA 0.000 45.041 45.100 -0.099 0.000 0.998 15 G HN 1.022 nan 8.290 nan 0.000 0.502 16 G N 0.139 108.872 108.800 -0.112 0.000 3.075 16 G HA2 0.652 4.612 3.960 -0.000 0.000 0.253 16 G HA3 0.652 4.612 3.960 -0.000 0.000 0.253 16 G C -0.098 174.702 174.900 -0.168 0.000 1.353 16 G CA -0.344 44.671 45.100 -0.142 0.000 1.051 16 G HN 0.717 nan 8.290 nan 0.000 0.553 17 D N -1.416 118.905 120.400 -0.132 0.000 2.315 17 D HA 0.417 5.057 4.640 -0.000 0.000 0.275 17 D C 0.424 176.748 176.300 0.039 0.000 1.218 17 D CA 0.298 54.267 54.000 -0.051 0.000 1.040 17 D CB 0.760 41.550 40.800 -0.017 0.000 1.123 17 D HN 0.895 nan 8.370 nan 0.000 0.541 18 G N -0.501 108.348 108.800 0.083 0.000 5.072 18 G HA2 0.186 4.146 3.960 -0.000 0.000 0.208 18 G HA3 0.186 4.146 3.960 -0.000 0.000 0.208 18 G C -0.868 174.071 174.900 0.064 0.000 0.804 18 G CA -0.408 44.740 45.100 0.079 0.000 0.619 18 G HN 0.485 nan 8.290 nan 0.000 0.427 19 Q N 0.876 120.698 119.800 0.036 0.000 2.305 19 Q HA 0.617 4.957 4.340 -0.000 0.000 0.271 19 Q C -1.433 174.563 176.000 -0.007 0.000 1.046 19 Q CA -0.518 55.304 55.803 0.033 0.000 0.798 19 Q CB 3.052 31.828 28.738 0.063 0.000 1.286 19 Q HN 0.084 nan 8.270 nan 0.000 0.435 20 V N 2.074 121.983 119.914 -0.009 0.000 2.630 20 V HA 0.684 4.804 4.120 -0.000 0.000 0.305 20 V C -0.467 175.591 176.094 -0.059 0.000 1.046 20 V CA -0.414 61.864 62.300 -0.036 0.000 0.934 20 V CB 1.894 33.711 31.823 -0.010 0.000 1.003 20 V HN 0.835 nan 8.190 nan 0.000 0.451 21 S N 3.483 119.113 115.700 -0.117 0.000 2.546 21 S HA 0.718 5.188 4.470 -0.000 0.000 0.274 21 S C -1.262 173.248 174.600 -0.150 0.000 1.121 21 S CA -0.506 57.599 58.200 -0.157 0.000 0.887 21 S CB 1.976 64.976 63.200 -0.333 0.000 1.094 21 S HN 0.663 nan 8.310 nan 0.000 0.474 22 L N 2.355 123.517 121.223 -0.101 0.000 2.388 22 L HA 0.723 5.063 4.340 -0.000 0.000 0.267 22 L C 0.727 177.568 176.870 -0.048 0.000 0.995 22 L CA 1.068 55.867 54.840 -0.069 0.000 0.864 22 L CB 0.009 42.048 42.059 -0.032 0.000 1.216 22 L HN 0.985 nan 8.230 nan 0.000 0.430 23 G N 4.399 113.165 108.800 -0.058 0.000 5.059 23 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.336 23 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.336 23 G C 0.778 175.707 174.900 0.048 0.000 1.364 23 G CA 0.661 45.759 45.100 -0.002 0.000 1.020 23 G HN 0.652 nan 8.290 nan 0.000 0.807 24 N N 0.976 119.715 118.700 0.064 0.000 2.142 24 N HA 0.199 4.939 4.740 -0.000 0.000 0.233 24 N C 0.315 175.884 175.510 0.097 0.000 1.335 24 N CA 1.024 54.153 53.050 0.132 0.000 0.837 24 N CB 1.380 39.937 38.487 0.117 0.000 1.238 24 N HN 0.968 nan 8.380 nan 0.000 0.501 25 T N -1.792 112.791 114.554 0.048 0.000 2.950 25 T HA 0.622 4.972 4.350 -0.000 0.000 0.288 25 T C 0.108 174.821 174.700 0.022 0.000 1.035 25 T CA -0.520 61.601 62.100 0.036 0.000 1.028 25 T CB 2.165 71.046 68.868 0.021 0.000 1.109 25 T HN -0.234 nan 8.240 nan 0.000 0.514 26 V N 3.668 123.598 119.914 0.026 0.000 2.439 26 V HA 0.271 4.391 4.120 -0.000 0.000 0.282 26 V C 0.947 177.047 176.094 0.010 0.000 1.039 26 V CA -0.774 61.538 62.300 0.019 0.000 0.913 26 V CB 1.083 32.925 31.823 0.032 0.000 0.983 26 V HN 0.912 nan 8.190 nan 0.000 0.460 27 M N 2.689 122.290 119.600 0.001 0.000 2.369 27 M HA 0.258 4.738 4.480 -0.000 0.000 0.254 27 M C 0.744 177.052 176.300 0.013 0.000 1.136 27 M CA 1.355 56.657 55.300 0.004 0.000 1.190 27 M CB -0.048 32.550 32.600 -0.003 0.000 1.289 27 M HN 0.674 nan 8.290 nan 0.000 0.468 28 K N -1.230 119.179 120.400 0.015 0.000 2.466 28 K HA 0.538 4.858 4.320 -0.000 0.000 0.260 28 K C -0.770 175.846 176.600 0.027 0.000 1.011 28 K CA -0.340 55.961 56.287 0.024 0.000 0.871 28 K CB 2.281 34.799 32.500 0.030 0.000 1.404 28 K HN 0.227 nan 8.250 nan 0.000 0.450 29 G N 1.919 110.739 108.800 0.033 0.000 4.613 29 G HA2 0.193 4.153 3.960 -0.000 0.000 0.232 29 G HA3 0.193 4.153 3.960 -0.000 0.000 0.232 29 G C -0.776 174.152 174.900 0.046 0.000 0.947 29 G CA -0.399 44.725 45.100 0.040 0.000 0.715 29 G HN 0.685 nan 8.290 nan 0.000 0.518 30 N N -1.235 117.495 118.700 0.050 0.000 1.973 30 N HA 0.047 4.787 4.740 -0.000 0.000 0.219 30 N C 0.412 175.960 175.510 0.063 0.000 1.447 30 N CA 0.180 53.264 53.050 0.056 0.000 0.825 30 N CB -0.329 38.185 38.487 0.044 0.000 1.096 30 N HN 0.454 nan 8.380 nan 0.000 0.595 31 A N 1.568 124.426 122.820 0.063 0.000 2.425 31 A HA 0.445 4.765 4.320 -0.000 0.000 0.242 31 A C 0.394 178.033 177.584 0.092 0.000 1.077 31 A CA -0.174 51.911 52.037 0.079 0.000 0.781 31 A CB 0.286 19.335 19.000 0.082 0.000 1.020 31 A HN 0.287 nan 8.150 nan 0.000 0.494 32 R N 1.141 121.716 120.500 0.125 0.000 2.242 32 R HA 0.170 4.510 4.340 -0.000 0.000 0.334 32 R C 0.103 176.550 176.300 0.244 0.000 1.071 32 R CA 0.026 56.212 56.100 0.145 0.000 0.922 32 R CB 0.611 30.987 30.300 0.128 0.000 1.023 32 R HN 0.695 nan 8.270 nan 0.000 0.458 33 K N 1.283 121.784 120.400 0.168 0.000 2.358 33 K HA 0.123 4.443 4.320 -0.000 0.000 0.197 33 K C -0.129 176.677 176.600 0.344 0.000 1.025 33 K CA 0.265 56.636 56.287 0.139 0.000 1.104 33 K CB 1.023 33.396 32.500 -0.212 0.000 0.855 33 K HN 0.223 nan 8.250 nan 0.000 0.531 34 V N 2.361 122.406 119.914 0.218 0.000 2.464 34 V HA 0.206 4.326 4.120 -0.000 0.000 0.255 34 V C 0.055 176.142 176.094 -0.012 0.000 0.946 34 V CA -0.716 61.655 62.300 0.118 0.000 0.988 34 V CB 0.426 32.279 31.823 0.051 0.000 1.210 34 V HN 0.178 nan 8.190 nan 0.000 0.523 35 R N 1.208 121.641 120.500 -0.112 0.000 3.141 35 R HA 0.540 4.880 4.340 -0.000 0.000 0.244 35 R C 0.102 176.237 176.300 -0.276 0.000 1.161 35 R CA -0.307 55.669 56.100 -0.205 0.000 1.091 35 R CB 0.561 30.682 30.300 -0.298 0.000 0.957 35 R HN 0.398 nan 8.270 nan 0.000 0.512 36 R N -0.412 119.931 120.500 -0.262 0.000 2.854 36 R HA 0.596 4.936 4.340 -0.000 0.000 0.271 36 R C -0.840 175.334 176.300 -0.209 0.000 0.994 36 R CA -0.666 55.317 56.100 -0.195 0.000 0.945 36 R CB 1.546 31.789 30.300 -0.096 0.000 1.194 36 R HN 0.316 nan 8.270 nan 0.000 0.476 37 L N 0.563 121.724 121.223 -0.103 0.000 2.491 37 L HA 0.368 4.708 4.340 -0.000 0.000 0.254 37 L C -0.756 176.185 176.870 0.119 0.000 1.048 37 L CA -1.082 53.747 54.840 -0.018 0.000 0.855 37 L CB 1.132 43.217 42.059 0.042 0.000 1.466 37 L HN 0.639 nan 8.230 nan 0.000 0.409 38 Y N 2.742 123.036 120.300 -0.009 0.000 2.967 38 Y HA -0.338 4.212 4.550 -0.000 0.000 0.208 38 Y C 0.696 176.592 175.900 -0.006 0.000 1.214 38 Y CA 1.478 59.576 58.100 -0.003 0.000 0.915 38 Y CB -1.172 37.296 38.460 0.013 0.000 1.218 38 Y HN 0.809 nan 8.280 nan 0.000 0.472 39 N N -0.750 118.004 118.700 0.090 0.000 6.676 39 N HA -0.207 4.532 4.740 -0.000 0.000 0.411 39 N C 0.649 176.205 175.510 0.076 0.000 0.940 39 N CA 1.576 54.668 53.050 0.070 0.000 1.544 39 N CB -0.688 37.851 38.487 0.087 0.000 0.789 39 N HN 0.825 nan 8.380 nan 0.000 0.394 40 G N 0.082 108.912 108.800 0.051 0.000 2.991 40 G HA2 0.178 4.138 3.960 -0.000 0.000 0.262 40 G HA3 0.178 4.138 3.960 -0.000 0.000 0.262 40 G C 0.584 175.511 174.900 0.045 0.000 0.765 40 G CA 0.487 45.610 45.100 0.038 0.000 2.051 40 G HN 0.524 nan 8.290 nan 0.000 0.602 41 K N -0.533 119.902 120.400 0.058 0.000 2.826 41 K HA 0.110 4.430 4.320 -0.000 0.000 0.195 41 K C -0.108 176.507 176.600 0.027 0.000 1.516 41 K CA -0.027 56.283 56.287 0.039 0.000 1.213 41 K CB 1.280 33.803 32.500 0.038 0.000 1.762 41 K HN 0.117 nan 8.250 nan 0.000 0.583 42 V N 4.839 124.787 119.914 0.056 0.000 2.276 42 V HA 0.231 4.351 4.120 -0.000 0.000 0.268 42 V C -0.887 175.240 176.094 0.055 0.000 1.032 42 V CA -0.774 61.565 62.300 0.065 0.000 0.810 42 V CB 0.544 32.433 31.823 0.111 0.000 1.060 42 V HN 0.131 nan 8.190 nan 0.000 0.446 43 L N 2.415 123.642 121.223 0.006 0.000 2.418 43 L HA 0.997 5.337 4.340 -0.000 0.000 0.265 43 L C 0.258 177.089 176.870 -0.065 0.000 1.143 43 L CA -0.143 54.667 54.840 -0.049 0.000 0.809 43 L CB 0.299 42.333 42.059 -0.043 0.000 1.124 43 L HN 0.467 nan 8.230 nan 0.000 0.456 44 A N 0.022 122.749 122.820 -0.155 0.000 2.530 44 A HA 1.021 5.341 4.320 -0.000 0.000 0.288 44 A C -0.275 177.313 177.584 0.007 0.000 1.172 44 A CA -0.084 51.904 52.037 -0.081 0.000 0.733 44 A CB 1.347 20.318 19.000 -0.049 0.000 1.320 44 A HN 1.152 nan 8.150 nan 0.000 0.419 45 G N -1.501 107.462 108.800 0.272 0.000 2.725 45 G HA2 0.901 4.861 3.960 -0.000 0.000 0.288 45 G HA3 0.901 4.861 3.960 -0.000 0.000 0.288 45 G C -1.149 174.137 174.900 0.643 0.000 1.399 45 G CA -0.050 45.305 45.100 0.426 0.000 0.859 45 G HN 1.921 nan 8.290 nan 0.000 0.479 46 F N -3.110 116.959 119.950 0.199 0.000 2.858 46 F HA 0.782 5.309 4.527 -0.000 0.000 0.319 46 F C -0.190 175.641 175.800 0.052 0.000 1.166 46 F CA -1.194 56.858 58.000 0.085 0.000 0.899 46 F CB 1.418 40.416 39.000 -0.004 0.000 1.332 46 F HN 0.988 nan 8.300 nan 0.000 0.461 47 A N 0.399 123.100 122.820 -0.198 0.000 2.605 47 A HA 0.739 5.059 4.320 -0.000 0.000 0.292 47 A C 0.331 177.829 177.584 -0.143 0.000 1.055 47 A CA 0.150 52.016 52.037 -0.286 0.000 0.969 47 A CB -0.694 18.234 19.000 -0.119 0.000 1.236 47 A HN 1.433 nan 8.150 nan 0.000 0.534 48 G N -0.594 108.251 108.800 0.074 0.000 2.736 48 G HA2 0.521 4.481 3.960 -0.000 0.000 0.229 48 G HA3 0.521 4.481 3.960 -0.000 0.000 0.229 48 G C 0.351 175.446 174.900 0.326 0.000 1.380 48 G CA -0.152 45.096 45.100 0.248 0.000 1.040 48 G HN 0.676 nan 8.290 nan 0.000 0.568 49 G N -1.599 107.373 108.800 0.287 0.000 2.400 49 G HA2 0.407 4.367 3.960 -0.000 0.000 0.301 49 G HA3 0.407 4.367 3.960 -0.000 0.000 0.301 49 G C 0.890 175.981 174.900 0.318 0.000 1.154 49 G CA 0.226 45.477 45.100 0.252 0.000 0.852 49 G HN 0.423 nan 8.290 nan 0.000 0.511 50 T N 1.597 116.333 114.554 0.304 0.000 2.918 50 T HA -0.154 4.196 4.350 -0.000 0.000 0.271 50 T C 2.465 177.232 174.700 0.113 0.000 1.104 50 T CA 1.748 63.986 62.100 0.231 0.000 1.114 50 T CB -0.064 68.933 68.868 0.216 0.000 0.855 50 T HN 0.639 nan 8.240 nan 0.000 0.518 51 A N 2.185 125.056 122.820 0.085 0.000 1.838 51 A HA -0.059 4.261 4.320 -0.000 0.000 0.215 51 A C 2.112 179.695 177.584 -0.002 0.000 1.273 51 A CA 1.127 53.188 52.037 0.040 0.000 0.602 51 A CB -0.827 18.185 19.000 0.021 0.000 0.934 51 A HN 0.321 nan 8.150 nan 0.000 0.461 52 D N 0.427 120.813 120.400 -0.023 0.000 2.200 52 D HA -0.264 4.376 4.640 -0.000 0.000 0.192 52 D C 2.115 178.301 176.300 -0.190 0.000 1.008 52 D CA 1.718 55.665 54.000 -0.088 0.000 0.872 52 D CB -0.559 40.213 40.800 -0.047 0.000 0.923 52 D HN 0.427 nan 8.370 nan 0.000 0.447 53 A N 1.312 123.975 122.820 -0.262 0.000 1.862 53 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 53 A C 2.150 179.527 177.584 -0.344 0.000 1.251 53 A CA 1.823 53.471 52.037 -0.649 0.000 0.673 53 A CB -1.440 17.062 19.000 -0.830 0.000 0.843 53 A HN 0.211 nan 8.150 nan 0.000 0.458 54 F N 1.311 121.160 119.950 -0.169 0.000 2.111 54 F HA -0.238 4.289 4.527 -0.000 0.000 0.300 54 F C 2.675 178.443 175.800 -0.054 0.000 1.088 54 F CA 2.280 60.266 58.000 -0.023 0.000 1.243 54 F CB -0.934 38.059 39.000 -0.011 0.000 0.996 54 F HN 0.293 nan 8.300 nan 0.000 0.483 55 T N 1.110 115.765 114.554 0.168 0.000 2.708 55 T HA -0.198 4.152 4.350 -0.000 0.000 0.266 55 T C 2.189 176.874 174.700 -0.026 0.000 1.037 55 T CA 1.681 63.813 62.100 0.053 0.000 1.146 55 T CB -0.595 68.236 68.868 -0.061 0.000 0.865 55 T HN 0.200 nan 8.240 nan 0.000 0.435 56 L N -0.323 120.794 121.223 -0.176 0.000 1.937 56 L HA -0.067 4.273 4.340 -0.000 0.000 0.213 56 L C 2.410 179.237 176.870 -0.071 0.000 1.077 56 L CA 1.503 56.195 54.840 -0.246 0.000 0.758 56 L CB -0.787 40.998 42.059 -0.457 0.000 0.888 56 L HN 0.140 nan 8.230 nan 0.000 0.433 57 F N 0.525 120.432 119.950 -0.071 0.000 2.039 57 F HA -0.353 4.174 4.527 -0.000 0.000 0.296 57 F C 2.706 178.533 175.800 0.044 0.000 1.119 57 F CA 2.019 59.992 58.000 -0.046 0.000 1.211 57 F CB -1.034 37.846 39.000 -0.200 0.000 0.956 57 F HN 0.229 nan 8.300 nan 0.000 0.496 58 E N -0.049 120.269 120.200 0.196 0.000 2.070 58 E HA -0.262 4.088 4.350 -0.000 0.000 0.197 58 E C 2.051 178.749 176.600 0.164 0.000 1.004 58 E CA 1.205 57.697 56.400 0.154 0.000 0.805 58 E CB -0.398 29.452 29.700 0.249 0.000 0.744 58 E HN 0.235 nan 8.360 nan 0.000 0.451 59 L N 0.678 121.991 121.223 0.150 0.000 2.642 59 L HA -0.046 4.294 4.340 -0.000 0.000 0.236 59 L C 1.312 178.298 176.870 0.192 0.000 1.169 59 L CA 1.145 56.056 54.840 0.119 0.000 0.851 59 L CB -0.507 41.584 42.059 0.052 0.000 0.968 59 L HN 0.205 nan 8.230 nan 0.000 0.453 60 F N -0.735 119.273 119.950 0.096 0.000 2.383 60 F HA 0.111 4.638 4.527 -0.000 0.000 0.287 60 F C 2.128 178.016 175.800 0.148 0.000 1.069 60 F CA 0.728 58.803 58.000 0.126 0.000 1.402 60 F CB 0.033 39.130 39.000 0.161 0.000 1.116 60 F HN 0.115 nan 8.300 nan 0.000 0.549 61 E N 0.442 120.717 120.200 0.125 0.000 2.035 61 E HA -0.326 4.024 4.350 -0.000 0.000 0.204 61 E C 2.265 178.856 176.600 -0.015 0.000 1.025 61 E CA 1.836 58.269 56.400 0.056 0.000 0.835 61 E CB -0.355 29.370 29.700 0.041 0.000 0.764 61 E HN 0.257 nan 8.360 nan 0.000 0.457 62 R N 0.849 121.345 120.500 -0.006 0.000 2.237 62 R HA -0.108 4.232 4.340 -0.000 0.000 0.219 62 R C 1.507 177.803 176.300 -0.007 0.000 1.080 62 R CA 0.856 56.949 56.100 -0.011 0.000 0.995 62 R CB 0.118 30.419 30.300 0.001 0.000 0.875 62 R HN -0.178 nan 8.270 nan 0.000 0.462 63 K N 0.211 120.597 120.400 -0.023 0.000 2.504 63 K HA 0.080 4.400 4.320 -0.000 0.000 0.199 63 K C 0.935 177.496 176.600 -0.066 0.000 1.028 63 K CA 0.181 56.465 56.287 -0.004 0.000 1.164 63 K CB 0.092 32.622 32.500 0.050 0.000 0.877 63 K HN 0.272 nan 8.250 nan 0.000 0.508 64 L N -1.673 119.496 121.223 -0.090 0.000 2.885 64 L HA 0.201 4.541 4.340 -0.000 0.000 0.251 64 L C 1.049 177.970 176.870 0.085 0.000 1.071 64 L CA 0.093 54.886 54.840 -0.078 0.000 0.956 64 L CB 0.289 42.160 42.059 -0.313 0.000 1.483 64 L HN 0.084 nan 8.230 nan 0.000 0.525 65 E N 1.108 121.378 120.200 0.116 0.000 2.171 65 E HA -0.242 4.108 4.350 -0.000 0.000 0.197 65 E C 1.283 177.910 176.600 0.045 0.000 0.997 65 E CA 1.883 58.353 56.400 0.118 0.000 0.810 65 E CB -0.192 29.522 29.700 0.024 0.000 0.738 65 E HN 0.577 nan 8.360 nan 0.000 0.467 66 M N -0.939 118.653 119.600 -0.013 0.000 3.029 66 M HA 0.224 4.704 4.480 -0.000 0.000 0.267 66 M C -0.236 175.890 176.300 -0.290 0.000 1.270 66 M CA 0.513 55.734 55.300 -0.131 0.000 1.101 66 M CB 0.518 33.016 32.600 -0.169 0.000 1.266 66 M HN -0.113 nan 8.290 nan 0.000 0.503 67 H N 0.557 119.632 119.070 0.008 0.000 3.553 67 H HA 0.116 4.672 4.556 -0.000 0.000 0.246 67 H C 0.376 175.707 175.328 0.006 0.000 1.259 67 H CA 0.612 56.663 56.048 0.005 0.000 1.055 67 H CB 0.039 29.801 29.762 0.001 0.000 2.978 67 H HN 0.814 nan 8.280 nan 0.000 0.648 68 Q N 0.310 120.168 119.800 0.098 0.000 1.988 68 Q HA -0.264 4.076 4.340 -0.000 0.000 0.203 68 Q C 0.542 176.556 176.000 0.023 0.000 2.861 68 Q CA 2.728 58.568 55.803 0.061 0.000 0.386 68 Q CB -1.656 27.118 28.738 0.061 0.000 0.694 68 Q HN 0.627 nan 8.270 nan 0.000 0.429 69 G N -1.060 107.752 108.800 0.019 0.000 4.449 69 G HA2 0.035 3.995 3.960 -0.000 0.000 0.195 69 G HA3 0.035 3.995 3.960 -0.000 0.000 0.195 69 G C -0.923 173.969 174.900 -0.013 0.000 0.806 69 G CA 0.198 45.251 45.100 -0.080 0.000 0.774 69 G HN 0.511 nan 8.290 nan 0.000 0.508 70 H N 2.622 121.661 119.070 -0.051 0.000 3.432 70 H HA 0.317 4.873 4.556 -0.000 0.000 0.252 70 H C 2.051 177.362 175.328 -0.029 0.000 1.397 70 H CA -0.310 55.716 56.048 -0.037 0.000 1.549 70 H CB 0.131 29.874 29.762 -0.032 0.000 1.699 70 H HN 0.136 nan 8.280 nan 0.000 0.523 71 L N 3.867 125.035 121.223 -0.092 0.000 2.021 71 L HA -0.266 4.074 4.340 -0.000 0.000 0.215 71 L C 2.409 179.295 176.870 0.027 0.000 1.074 71 L CA 1.313 56.176 54.840 0.038 0.000 0.760 71 L CB -1.235 40.877 42.059 0.089 0.000 0.889 71 L HN 0.476 nan 8.230 nan 0.000 0.433 72 L N -0.586 120.542 121.223 -0.158 0.000 2.089 72 L HA -0.232 4.108 4.340 -0.000 0.000 0.213 72 L C 2.473 179.338 176.870 -0.008 0.000 1.079 72 L CA 1.962 56.734 54.840 -0.113 0.000 0.758 72 L CB -0.702 41.208 42.059 -0.248 0.000 0.891 72 L HN 0.232 nan 8.230 nan 0.000 0.433 73 K N -0.848 119.564 120.400 0.021 0.000 2.098 73 K HA 0.052 4.372 4.320 -0.000 0.000 0.203 73 K C 2.090 178.630 176.600 -0.100 0.000 1.051 73 K CA 1.249 57.519 56.287 -0.028 0.000 0.957 73 K CB -0.044 32.422 32.500 -0.057 0.000 0.738 73 K HN 0.440 nan 8.250 nan 0.000 0.447 74 S N 1.141 116.806 115.700 -0.059 0.000 2.402 74 S HA -0.102 4.368 4.470 -0.000 0.000 0.229 74 S C 2.018 176.745 174.600 0.213 0.000 1.021 74 S CA 1.071 59.261 58.200 -0.017 0.000 0.974 74 S CB -0.160 62.962 63.200 -0.130 0.000 0.800 74 S HN 0.425 nan 8.310 nan 0.000 0.484 75 A N 1.764 124.762 122.820 0.296 0.000 1.841 75 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 75 A C 2.359 180.053 177.584 0.184 0.000 1.199 75 A CA 1.873 54.100 52.037 0.315 0.000 0.621 75 A CB -1.256 17.832 19.000 0.146 0.000 0.835 75 A HN 0.315 nan 8.150 nan 0.000 0.445 76 V N 0.551 120.522 119.914 0.094 0.000 2.250 76 V HA -0.315 3.805 4.120 -0.000 0.000 0.250 76 V C 2.568 178.712 176.094 0.084 0.000 1.060 76 V CA 2.373 64.710 62.300 0.062 0.000 1.030 76 V CB -1.003 30.835 31.823 0.027 0.000 0.643 76 V HN 0.550 nan 8.190 nan 0.000 0.445 77 E N -0.190 120.054 120.200 0.074 0.000 2.085 77 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 77 E C 2.133 178.824 176.600 0.152 0.000 0.994 77 E CA 1.390 57.848 56.400 0.096 0.000 0.801 77 E CB -0.440 29.308 29.700 0.080 0.000 0.743 77 E HN 0.504 nan 8.360 nan 0.000 0.453 78 L N 0.783 122.133 121.223 0.211 0.000 2.141 78 L HA -0.004 4.336 4.340 -0.000 0.000 0.209 78 L C 2.110 179.150 176.870 0.282 0.000 1.094 78 L CA 1.791 56.795 54.840 0.273 0.000 0.763 78 L CB -0.841 41.475 42.059 0.428 0.000 0.908 78 L HN -0.004 nan 8.230 nan 0.000 0.437 79 A N -0.079 122.872 122.820 0.220 0.000 1.851 79 A HA -0.293 4.027 4.320 -0.000 0.000 0.216 79 A C 2.444 180.139 177.584 0.184 0.000 1.195 79 A CA 2.081 54.221 52.037 0.173 0.000 0.622 79 A CB -0.767 18.272 19.000 0.065 0.000 0.831 79 A HN 0.494 nan 8.150 nan 0.000 0.444 80 K N -0.021 120.460 120.400 0.135 0.000 2.077 80 K HA -0.212 4.108 4.320 -0.000 0.000 0.213 80 K C -0.469 176.227 176.600 0.159 0.000 1.051 80 K CA 1.733 58.091 56.287 0.118 0.000 0.929 80 K CB -0.411 32.144 32.500 0.093 0.000 0.715 80 K HN 0.398 nan 8.250 nan 0.000 0.451 81 D N -0.633 119.873 120.400 0.177 0.000 2.489 81 D HA -0.058 4.582 4.640 -0.000 0.000 0.237 81 D C 0.204 176.662 176.300 0.262 0.000 1.212 81 D CA 0.263 54.360 54.000 0.162 0.000 1.058 81 D CB 0.146 41.017 40.800 0.119 0.000 1.098 81 D HN 0.385 nan 8.370 nan 0.000 0.509 82 W N 1.288 122.601 121.300 0.021 0.000 1.120 82 W HA -0.042 4.618 4.660 -0.000 0.000 0.138 82 W C 0.569 177.094 176.519 0.009 0.000 0.603 82 W CA -0.092 57.260 57.345 0.012 0.000 0.540 82 W CB 0.029 29.494 29.460 0.009 0.000 0.579 82 W HN 0.097 nan 8.180 nan 0.000 0.462 83 R N 0.869 121.542 120.500 0.288 0.000 2.362 83 R HA 0.152 4.492 4.340 -0.000 0.000 0.227 83 R C 1.617 177.984 176.300 0.112 0.000 0.905 83 R CA 1.622 57.817 56.100 0.158 0.000 1.067 83 R CB 0.014 30.363 30.300 0.082 0.000 1.078 83 R HN 0.319 nan 8.270 nan 0.000 0.516 84 T N -3.586 111.036 114.554 0.114 0.000 2.987 84 T HA 0.081 4.431 4.350 -0.000 0.000 0.248 84 T C 0.641 175.377 174.700 0.061 0.000 0.997 84 T CA -0.233 61.912 62.100 0.075 0.000 1.013 84 T CB 0.370 69.279 68.868 0.068 0.000 1.077 84 T HN -0.145 nan 8.240 nan 0.000 0.483 85 D N 2.050 122.490 120.400 0.066 0.000 2.339 85 D HA 0.103 4.743 4.640 -0.000 0.000 0.256 85 D C 0.718 177.035 176.300 0.028 0.000 1.214 85 D CA -0.319 53.700 54.000 0.031 0.000 0.877 85 D CB 0.947 41.747 40.800 -0.001 0.000 1.111 85 D HN 0.063 nan 8.370 nan 0.000 0.478 86 R N 3.026 123.537 120.500 0.018 0.000 2.339 86 R HA 0.014 4.354 4.340 -0.000 0.000 0.199 86 R C 0.794 177.097 176.300 0.004 0.000 1.018 86 R CA 0.199 56.309 56.100 0.017 0.000 1.036 86 R CB -0.184 30.123 30.300 0.013 0.000 0.899 86 R HN 0.370 nan 8.270 nan 0.000 0.473 87 A N -0.320 122.492 122.820 -0.014 0.000 2.603 87 A HA 0.277 4.596 4.320 -0.000 0.000 0.277 87 A C 0.670 178.210 177.584 -0.073 0.000 1.158 87 A CA -0.201 51.816 52.037 -0.034 0.000 0.962 87 A CB 0.553 19.530 19.000 -0.038 0.000 1.189 87 A HN 0.108 nan 8.150 nan 0.000 0.552 88 L N -0.649 120.522 121.223 -0.087 0.000 3.184 88 L HA 0.338 4.678 4.340 -0.000 0.000 0.283 88 L C 1.708 178.496 176.870 -0.136 0.000 1.218 88 L CA 0.428 55.135 54.840 -0.223 0.000 1.028 88 L CB 0.195 42.039 42.059 -0.359 0.000 1.400 88 L HN 0.260 nan 8.230 nan 0.000 0.591 89 R N -0.710 119.824 120.500 0.057 0.000 2.237 89 R HA 0.186 4.526 4.340 -0.000 0.000 0.195 89 R C 0.704 177.096 176.300 0.153 0.000 0.956 89 R CA 0.130 56.353 56.100 0.206 0.000 1.029 89 R CB 0.304 30.697 30.300 0.154 0.000 0.972 89 R HN 0.061 nan 8.270 nan 0.000 0.493 90 K N 1.082 121.524 120.400 0.071 0.000 2.504 90 K HA 0.170 4.490 4.320 -0.000 0.000 0.199 90 K C -0.308 176.320 176.600 0.048 0.000 1.028 90 K CA 0.137 56.456 56.287 0.053 0.000 1.164 90 K CB 0.133 32.647 32.500 0.023 0.000 0.877 90 K HN -0.014 nan 8.250 nan 0.000 0.508 91 L N 1.763 123.028 121.223 0.069 0.000 2.345 91 L HA 0.254 4.594 4.340 -0.000 0.000 0.274 91 L C 0.058 177.063 176.870 0.225 0.000 0.999 91 L CA -0.357 54.514 54.840 0.050 0.000 0.849 91 L CB 1.415 43.401 42.059 -0.122 0.000 1.220 91 L HN -0.127 nan 8.230 nan 0.000 0.422 92 E N 2.662 122.976 120.200 0.190 0.000 2.231 92 E HA 0.878 5.228 4.350 -0.000 0.000 0.277 92 E C -0.452 176.288 176.600 0.233 0.000 0.999 92 E CA -0.467 56.069 56.400 0.227 0.000 0.827 92 E CB 2.487 32.258 29.700 0.118 0.000 1.101 92 E HN 0.619 nan 8.360 nan 0.000 0.393 93 A N 2.371 125.349 122.820 0.264 0.000 2.522 93 A HA 0.490 4.810 4.320 -0.000 0.000 0.294 93 A C -1.468 176.197 177.584 0.134 0.000 1.001 93 A CA -0.784 51.385 52.037 0.221 0.000 0.642 93 A CB 0.916 20.084 19.000 0.280 0.000 1.326 93 A HN 0.373 nan 8.150 nan 0.000 0.435 94 M N 0.653 120.310 119.600 0.095 0.000 2.598 94 M HA 0.706 5.186 4.480 -0.000 0.000 0.317 94 M C -1.044 175.303 176.300 0.078 0.000 1.179 94 M CA -0.440 54.872 55.300 0.020 0.000 0.936 94 M CB 1.093 33.686 32.600 -0.011 0.000 1.713 94 M HN 0.611 nan 8.290 nan 0.000 0.460 95 L N 3.044 124.286 121.223 0.032 0.000 2.436 95 L HA 0.650 4.990 4.340 -0.000 0.000 0.268 95 L C -1.040 175.840 176.870 0.017 0.000 0.974 95 L CA -0.456 54.417 54.840 0.056 0.000 0.826 95 L CB 2.627 44.698 42.059 0.020 0.000 1.291 95 L HN 0.608 nan 8.230 nan 0.000 0.406 96 I N 3.977 124.585 120.570 0.063 0.000 2.439 96 I HA 0.447 4.617 4.170 -0.000 0.000 0.285 96 I C -0.387 175.732 176.117 0.004 0.000 1.021 96 I CA -0.810 60.498 61.300 0.012 0.000 1.091 96 I CB 2.123 40.132 38.000 0.015 0.000 1.242 96 I HN 0.325 nan 8.210 nan 0.000 0.439 97 V N 3.321 123.199 119.914 -0.060 0.000 2.919 97 V HA 1.060 5.180 4.120 -0.000 0.000 0.316 97 V C -0.377 175.695 176.094 -0.037 0.000 1.077 97 V CA -0.421 61.835 62.300 -0.073 0.000 0.977 97 V CB 1.814 33.518 31.823 -0.198 0.000 1.039 97 V HN 0.846 nan 8.190 nan 0.000 0.441 98 A N 2.309 125.121 122.820 -0.013 0.000 2.599 98 A HA 0.829 5.149 4.320 -0.000 0.000 0.294 98 A C -1.201 176.383 177.584 -0.001 0.000 1.055 98 A CA 0.047 52.078 52.037 -0.011 0.000 0.683 98 A CB 1.761 20.750 19.000 -0.018 0.000 1.278 98 A HN 1.461 nan 8.150 nan 0.000 0.412 99 D N -0.219 120.175 120.400 -0.009 0.000 3.225 99 D HA 0.378 5.018 4.640 -0.000 0.000 0.294 99 D C 0.450 176.744 176.300 -0.010 0.000 1.306 99 D CA -0.129 53.865 54.000 -0.009 0.000 1.019 99 D CB 0.081 40.868 40.800 -0.021 0.000 1.344 99 D HN 0.305 nan 8.370 nan 0.000 0.615 100 E N -0.839 119.354 120.200 -0.011 0.000 2.516 100 E HA 0.039 4.389 4.350 -0.000 0.000 0.199 100 E C 1.004 177.600 176.600 -0.007 0.000 1.069 100 E CA 0.979 57.376 56.400 -0.005 0.000 0.876 100 E CB 0.060 29.759 29.700 -0.002 0.000 0.843 100 E HN 0.391 nan 8.360 nan 0.000 0.530 101 K N -0.895 119.496 120.400 -0.015 0.000 2.642 101 K HA 0.108 4.428 4.320 -0.000 0.000 0.214 101 K C 0.053 176.637 176.600 -0.026 0.000 1.451 101 K CA 0.118 56.395 56.287 -0.016 0.000 0.917 101 K CB 0.284 32.775 32.500 -0.015 0.000 1.779 101 K HN 0.095 nan 8.250 nan 0.000 0.447 102 E N 0.019 120.192 120.200 -0.045 0.000 2.396 102 E HA 0.528 4.878 4.350 -0.000 0.000 0.251 102 E C -1.184 175.390 176.600 -0.043 0.000 0.949 102 E CA -1.069 55.300 56.400 -0.051 0.000 0.834 102 E CB 1.997 31.646 29.700 -0.086 0.000 1.309 102 E HN 0.030 nan 8.360 nan 0.000 0.405 103 S N -0.061 115.613 115.700 -0.043 0.000 2.592 103 S HA 0.463 4.933 4.470 -0.000 0.000 0.275 103 S C -1.373 173.202 174.600 -0.043 0.000 1.169 103 S CA -0.722 57.455 58.200 -0.038 0.000 0.958 103 S CB 0.896 64.076 63.200 -0.032 0.000 1.095 103 S HN 0.393 nan 8.310 nan 0.000 0.471 104 L N 2.209 123.404 121.223 -0.047 0.000 2.371 104 L HA 0.652 4.992 4.340 -0.000 0.000 0.262 104 L C -0.772 176.062 176.870 -0.060 0.000 1.006 104 L CA -0.437 54.374 54.840 -0.050 0.000 0.818 104 L CB 1.388 43.421 42.059 -0.043 0.000 1.354 104 L HN 0.646 nan 8.230 nan 0.000 0.415 105 I N 2.659 123.194 120.570 -0.059 0.000 2.336 105 I HA 0.389 4.559 4.170 -0.000 0.000 0.292 105 I C -0.691 175.377 176.117 -0.081 0.000 0.991 105 I CA -0.332 60.929 61.300 -0.066 0.000 1.227 105 I CB 1.218 39.179 38.000 -0.065 0.000 1.366 105 I HN 0.378 nan 8.210 nan 0.000 0.466 106 I N 5.474 125.989 120.570 -0.092 0.000 2.822 106 I HA 0.594 4.764 4.170 -0.000 0.000 0.312 106 I C 0.574 176.565 176.117 -0.209 0.000 1.011 106 I CA -0.076 61.155 61.300 -0.116 0.000 1.105 106 I CB 1.980 39.944 38.000 -0.060 0.000 1.291 106 I HN 0.681 nan 8.210 nan 0.000 0.474 107 T N -1.162 113.156 114.554 -0.393 0.000 2.606 107 T HA 0.708 5.058 4.350 -0.000 0.000 0.289 107 T C 0.159 173.976 174.700 -1.472 0.000 1.113 107 T CA 0.058 61.752 62.100 -0.676 0.000 1.106 107 T CB 1.129 69.740 68.868 -0.428 0.000 1.611 107 T HN 0.663 nan 8.240 nan 0.000 0.471 108 G N 0.099 108.064 108.800 -1.392 0.000 2.501 108 G HA2 0.213 4.173 3.960 -0.000 0.000 0.211 108 G HA3 0.213 4.173 3.960 -0.000 0.000 0.211 108 G C 1.283 175.788 174.900 -0.660 0.000 1.409 108 G CA 0.288 44.290 45.100 -1.830 0.000 0.531 108 G HN 1.091 nan 8.290 nan 0.000 1.086 109 I N 0.083 120.411 120.570 -0.403 0.000 3.334 109 I HA 0.434 4.604 4.170 -0.000 0.000 0.282 109 I C 0.897 176.906 176.117 -0.180 0.000 1.313 109 I CA 0.679 61.862 61.300 -0.195 0.000 1.396 109 I CB -0.298 37.629 38.000 -0.122 0.000 1.054 109 I HN 0.209 nan 8.210 nan 0.000 0.495 110 G N 1.278 109.930 108.800 -0.247 0.000 2.772 110 G HA2 0.309 4.269 3.960 -0.000 0.000 0.284 110 G HA3 0.309 4.269 3.960 -0.000 0.000 0.284 110 G C -1.909 172.881 174.900 -0.184 0.000 1.217 110 G CA -0.016 44.978 45.100 -0.176 0.000 0.831 110 G HN 0.314 nan 8.290 nan 0.000 0.523 111 D N -0.578 119.741 120.400 -0.135 0.000 2.374 111 D HA 0.507 5.147 4.640 -0.000 0.000 0.239 111 D C 0.299 176.536 176.300 -0.104 0.000 0.991 111 D CA -0.499 53.438 54.000 -0.105 0.000 0.960 111 D CB 1.818 42.580 40.800 -0.063 0.000 1.284 111 D HN 0.286 nan 8.370 nan 0.000 0.512 112 V N -0.110 119.758 119.914 -0.076 0.000 3.178 112 V HA 0.221 4.341 4.120 -0.000 0.000 0.306 112 V C 0.356 176.416 176.094 -0.057 0.000 1.107 112 V CA -0.066 62.196 62.300 -0.063 0.000 1.195 112 V CB 1.063 32.869 31.823 -0.028 0.000 0.993 112 V HN 0.485 nan 8.190 nan 0.000 0.493 113 V N 3.017 122.897 119.914 -0.056 0.000 2.817 113 V HA 0.340 4.460 4.120 -0.000 0.000 0.303 113 V C -0.467 175.600 176.094 -0.044 0.000 1.151 113 V CA -0.827 61.443 62.300 -0.049 0.000 0.929 113 V CB 1.799 33.588 31.823 -0.057 0.000 1.030 113 V HN 0.942 nan 8.190 nan 0.000 0.427 114 Q N 3.401 123.179 119.800 -0.036 0.000 2.199 114 Q HA 0.536 4.876 4.340 -0.000 0.000 0.232 114 Q C -2.313 173.667 176.000 -0.034 0.000 0.969 114 Q CA -1.581 54.201 55.803 -0.034 0.000 0.925 114 Q CB 1.284 30.005 28.738 -0.028 0.000 1.198 114 Q HN 0.498 nan 8.270 nan 0.000 0.494 115 P HA 0.117 nan 4.420 nan 0.000 0.307 115 P C -0.942 176.344 177.300 -0.025 0.000 1.306 115 P CA -0.379 62.703 63.100 -0.030 0.000 0.742 115 P CB 0.596 32.279 31.700 -0.029 0.000 1.349 116 E N -0.815 119.372 120.200 -0.022 0.000 2.299 116 E HA 0.085 4.435 4.350 -0.000 0.000 0.260 116 E C 0.843 177.435 176.600 -0.015 0.000 0.944 116 E CA -0.455 55.934 56.400 -0.018 0.000 0.815 116 E CB 0.825 30.514 29.700 -0.018 0.000 1.252 116 E HN 0.345 nan 8.360 nan 0.000 0.418 117 E N 0.603 120.796 120.200 -0.011 0.000 2.301 117 E HA -0.318 4.032 4.350 -0.000 0.000 0.202 117 E C 1.080 177.674 176.600 -0.009 0.000 1.017 117 E CA 1.962 58.357 56.400 -0.009 0.000 0.831 117 E CB -0.276 29.420 29.700 -0.007 0.000 0.742 117 E HN 0.572 nan 8.360 nan 0.000 0.491 118 D N 0.070 120.464 120.400 -0.011 0.000 2.277 118 D HA -0.155 4.485 4.640 -0.000 0.000 0.208 118 D C -0.093 176.200 176.300 -0.011 0.000 0.962 118 D CA 0.473 54.467 54.000 -0.010 0.000 0.865 118 D CB 0.096 40.889 40.800 -0.011 0.000 0.939 118 D HN -0.023 nan 8.370 nan 0.000 0.510 119 Q N -0.411 119.380 119.800 -0.014 0.000 2.416 119 Q HA -0.148 4.192 4.340 -0.000 0.000 0.353 119 Q C -0.892 175.097 176.000 -0.019 0.000 1.408 119 Q CA 0.802 56.595 55.803 -0.017 0.000 0.939 119 Q CB -1.626 27.104 28.738 -0.013 0.000 1.112 119 Q HN 0.591 nan 8.270 nan 0.000 0.321 120 I N 1.568 122.123 120.570 -0.024 0.000 2.753 120 I HA 0.456 4.626 4.170 -0.000 0.000 0.291 120 I C -0.591 175.505 176.117 -0.035 0.000 1.425 120 I CA -0.603 60.680 61.300 -0.029 0.000 1.039 120 I CB 1.941 39.925 38.000 -0.027 0.000 1.349 120 I HN 0.253 nan 8.210 nan 0.000 0.430 121 L N 4.680 125.879 121.223 -0.040 0.000 2.543 121 L HA 0.835 5.175 4.340 -0.000 0.000 0.265 121 L C -0.800 176.040 176.870 -0.050 0.000 0.945 121 L CA -0.362 54.452 54.840 -0.045 0.000 0.869 121 L CB 2.108 44.141 42.059 -0.042 0.000 1.294 121 L HN 0.771 nan 8.230 nan 0.000 0.405 122 A N 3.939 126.725 122.820 -0.056 0.000 2.532 122 A HA 1.016 5.336 4.320 -0.000 0.000 0.290 122 A C -1.092 176.453 177.584 -0.066 0.000 1.143 122 A CA -0.548 51.451 52.037 -0.062 0.000 0.728 122 A CB 2.365 21.323 19.000 -0.069 0.000 1.317 122 A HN 0.699 nan 8.150 nan 0.000 0.414 123 I N -3.256 117.275 120.570 -0.066 0.000 3.149 123 I HA 0.895 5.065 4.170 -0.000 0.000 0.310 123 I C 0.118 176.197 176.117 -0.062 0.000 1.343 123 I CA -0.486 60.775 61.300 -0.065 0.000 0.955 123 I CB 1.777 39.748 38.000 -0.048 0.000 1.309 123 I HN 2.077 nan 8.210 nan 0.000 0.478 124 G N 1.684 110.452 108.800 -0.054 0.000 2.555 124 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.686 124 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.686 124 G C 0.212 175.100 174.900 -0.020 0.000 1.275 124 G CA -0.120 44.960 45.100 -0.034 0.000 0.871 124 G HN 1.699 nan 8.290 nan 0.000 0.603 125 S N -1.087 114.638 115.700 0.043 0.000 2.584 125 S HA 0.252 4.722 4.470 -0.000 0.000 0.240 125 S C 1.786 176.433 174.600 0.078 0.000 0.975 125 S CA 1.630 59.880 58.200 0.082 0.000 0.949 125 S CB 0.127 63.464 63.200 0.227 0.000 0.761 125 S HN 2.203 nan 8.310 nan 0.000 0.536 126 G N -0.425 108.409 108.800 0.057 0.000 3.342 126 G HA2 0.490 4.450 3.960 -0.000 0.000 0.252 126 G HA3 0.490 4.450 3.960 -0.000 0.000 0.252 126 G C 0.929 175.795 174.900 -0.055 0.000 1.011 126 G CA 0.165 45.354 45.100 0.149 0.000 0.869 126 G HN 0.488 nan 8.290 nan 0.000 0.514 127 G N 2.278 111.000 108.800 -0.131 0.000 2.587 127 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.217 127 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.217 127 G C 1.630 176.419 174.900 -0.186 0.000 1.240 127 G CA 1.293 46.316 45.100 -0.129 0.000 0.794 127 G HN 0.368 nan 8.290 nan 0.000 0.580 128 N N 0.429 118.949 118.700 -0.301 0.000 2.144 128 N HA -0.215 4.525 4.740 -0.000 0.000 0.195 128 N C 1.867 177.234 175.510 -0.238 0.000 1.006 128 N CA 1.905 54.774 53.050 -0.301 0.000 0.880 128 N CB -0.539 37.714 38.487 -0.389 0.000 1.018 128 N HN 0.514 nan 8.380 nan 0.000 0.443 129 Y N 0.980 121.261 120.300 -0.032 0.000 2.109 129 Y HA 0.030 4.580 4.550 0.000 0.000 0.285 129 Y C 2.669 178.548 175.900 -0.035 0.000 1.131 129 Y CA 0.625 58.707 58.100 -0.030 0.000 1.121 129 Y CB -1.083 37.359 38.460 -0.030 0.000 0.987 129 Y HN 0.033 nan 8.280 nan 0.000 0.495 130 A N 0.061 122.943 122.820 0.102 0.000 1.940 130 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 130 A C 2.228 179.809 177.584 -0.006 0.000 1.176 130 A CA 1.774 53.824 52.037 0.023 0.000 0.631 130 A CB -1.101 17.883 19.000 -0.027 0.000 0.814 130 A HN 0.421 nan 8.150 nan 0.000 0.446 131 L N -0.188 121.019 121.223 -0.027 0.000 2.141 131 L HA -0.054 4.286 4.340 -0.000 0.000 0.209 131 L C 2.376 179.235 176.870 -0.018 0.000 1.094 131 L CA 2.470 57.288 54.840 -0.036 0.000 0.763 131 L CB -0.664 41.359 42.059 -0.061 0.000 0.908 131 L HN 0.267 nan 8.230 nan 0.000 0.437 132 S N -0.377 115.322 115.700 -0.001 0.000 2.387 132 S HA -0.002 4.468 4.470 -0.000 0.000 0.226 132 S C 2.025 176.638 174.600 0.021 0.000 1.026 132 S CA 0.882 59.091 58.200 0.015 0.000 0.972 132 S CB -0.366 62.860 63.200 0.043 0.000 0.814 132 S HN 0.659 nan 8.310 nan 0.000 0.477 133 A N 1.921 124.759 122.820 0.029 0.000 1.840 133 A HA 0.276 4.596 4.320 -0.000 0.000 0.214 133 A C 2.369 179.960 177.584 0.011 0.000 1.198 133 A CA 1.470 53.521 52.037 0.024 0.000 0.608 133 A CB -1.385 17.633 19.000 0.029 0.000 0.839 133 A HN 0.468 nan 8.150 nan 0.000 0.443 134 A N 0.186 123.007 122.820 0.002 0.000 1.859 134 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 134 A C 2.179 179.761 177.584 -0.003 0.000 1.209 134 A CA 2.079 54.113 52.037 -0.005 0.000 0.639 134 A CB -0.782 18.208 19.000 -0.018 0.000 0.835 134 A HN 0.543 nan 8.150 nan 0.000 0.450 135 R N -0.731 119.765 120.500 -0.006 0.000 2.185 135 R HA -0.194 4.146 4.340 -0.000 0.000 0.247 135 R C 2.315 178.615 176.300 -0.001 0.000 1.159 135 R CA 1.189 57.285 56.100 -0.006 0.000 0.988 135 R CB -0.499 29.795 30.300 -0.009 0.000 0.871 135 R HN 0.600 nan 8.270 nan 0.000 0.458 136 A N 0.886 123.708 122.820 0.003 0.000 1.874 136 A HA -0.074 4.246 4.320 -0.000 0.000 0.214 136 A C 2.026 179.614 177.584 0.007 0.000 1.189 136 A CA 0.720 52.761 52.037 0.006 0.000 0.615 136 A CB -0.229 18.777 19.000 0.010 0.000 0.830 136 A HN 0.038 nan 8.150 nan 0.000 0.443 137 L N -0.078 121.150 121.223 0.008 0.000 1.961 137 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 137 L C 2.696 179.571 176.870 0.008 0.000 1.072 137 L CA 1.638 56.484 54.840 0.011 0.000 0.749 137 L CB -1.739 40.328 42.059 0.013 0.000 0.889 137 L HN 0.232 nan 8.230 nan 0.000 0.432 138 V N 0.282 120.200 119.914 0.005 0.000 2.217 138 V HA -0.337 3.783 4.120 -0.000 0.000 0.248 138 V C 2.411 178.507 176.094 0.004 0.000 1.050 138 V CA 1.962 64.264 62.300 0.004 0.000 1.007 138 V CB -0.738 31.085 31.823 0.000 0.000 0.639 138 V HN 0.473 nan 8.190 nan 0.000 0.452 139 E N -0.216 119.985 120.200 0.002 0.000 2.352 139 E HA -0.232 4.118 4.350 -0.000 0.000 0.203 139 E C 1.322 177.923 176.600 0.003 0.000 1.024 139 E CA 1.266 57.667 56.400 0.001 0.000 0.842 139 E CB -0.076 29.624 29.700 -0.000 0.000 0.753 139 E HN 0.633 nan 8.360 nan 0.000 0.508 140 N N -0.843 117.859 118.700 0.005 0.000 2.599 140 N HA 0.047 4.787 4.740 -0.000 0.000 0.147 140 N C -0.083 175.432 175.510 0.007 0.000 1.447 140 N CA 0.086 53.140 53.050 0.006 0.000 1.107 140 N CB -0.375 38.116 38.487 0.006 0.000 1.169 140 N HN -0.167 nan 8.380 nan 0.000 0.388 141 T N 2.920 117.480 114.554 0.009 0.000 2.946 141 T HA -0.012 4.338 4.350 -0.000 0.000 0.312 141 T C 0.237 174.945 174.700 0.012 0.000 1.066 141 T CA 0.371 62.477 62.100 0.011 0.000 1.138 141 T CB 0.375 69.251 68.868 0.013 0.000 1.014 141 T HN 0.089 nan 8.240 nan 0.000 0.544 142 E N 3.184 123.391 120.200 0.012 0.000 1.852 142 E HA 0.206 4.556 4.350 -0.000 0.000 0.276 142 E C -0.155 176.456 176.600 0.017 0.000 1.163 142 E CA 0.041 56.448 56.400 0.013 0.000 1.117 142 E CB -0.178 29.529 29.700 0.011 0.000 1.124 142 E HN 0.495 nan 8.360 nan 0.000 0.458 143 L N 0.463 121.699 121.223 0.021 0.000 2.334 143 L HA 0.268 4.608 4.340 -0.000 0.000 0.270 143 L C 0.850 177.742 176.870 0.036 0.000 1.018 143 L CA -0.866 53.991 54.840 0.029 0.000 0.811 143 L CB 1.612 43.691 42.059 0.032 0.000 1.271 143 L HN 0.150 nan 8.230 nan 0.000 0.443 144 S N 0.984 116.713 115.700 0.048 0.000 2.575 144 S HA 0.016 4.486 4.470 -0.000 0.000 0.295 144 S C 1.264 175.911 174.600 0.079 0.000 1.267 144 S CA 0.146 58.385 58.200 0.066 0.000 1.074 144 S CB 0.865 64.115 63.200 0.083 0.000 0.829 144 S HN 0.707 nan 8.310 nan 0.000 0.497 145 A N 5.293 128.153 122.820 0.067 0.000 2.042 145 A HA -0.188 4.132 4.320 -0.000 0.000 0.222 145 A C 1.955 179.579 177.584 0.067 0.000 1.167 145 A CA 2.006 54.074 52.037 0.052 0.000 0.649 145 A CB -0.914 18.112 19.000 0.043 0.000 0.809 145 A HN 1.038 nan 8.150 nan 0.000 0.457 146 H N -0.559 118.519 119.070 0.014 0.000 2.390 146 H HA -0.015 4.541 4.556 -0.000 0.000 0.314 146 H C 1.825 177.170 175.328 0.028 0.000 1.053 146 H CA 1.570 57.630 56.048 0.020 0.000 1.353 146 H CB -0.605 29.170 29.762 0.023 0.000 1.464 146 H HN 0.531 nan 8.280 nan 0.000 0.571 147 E N 0.361 120.807 120.200 0.410 0.000 2.315 147 E HA -0.250 4.100 4.350 -0.000 0.000 0.215 147 E C 2.411 179.078 176.600 0.111 0.000 1.069 147 E CA 1.470 58.032 56.400 0.270 0.000 0.859 147 E CB -0.248 29.555 29.700 0.172 0.000 0.743 147 E HN 0.473 nan 8.360 nan 0.000 0.469 148 I N -0.007 120.599 120.570 0.060 0.000 2.118 148 I HA -0.330 3.840 4.170 -0.000 0.000 0.241 148 I C 2.221 178.334 176.117 -0.006 0.000 1.070 148 I CA 1.237 62.551 61.300 0.024 0.000 1.327 148 I CB -0.159 37.846 38.000 0.009 0.000 1.034 148 I HN 0.051 nan 8.210 nan 0.000 0.405 149 V N 0.384 120.262 119.914 -0.061 0.000 2.287 149 V HA -0.334 3.785 4.120 -0.000 0.000 0.248 149 V C 2.321 178.374 176.094 -0.068 0.000 1.053 149 V CA 2.229 64.463 62.300 -0.110 0.000 1.027 149 V CB -0.848 30.860 31.823 -0.191 0.000 0.646 149 V HN 0.527 nan 8.190 nan 0.000 0.447 150 E N -0.246 119.959 120.200 0.008 0.000 2.463 150 E HA -0.208 4.142 4.350 -0.000 0.000 0.201 150 E C 1.969 178.708 176.600 0.231 0.000 1.045 150 E CA 0.958 57.479 56.400 0.200 0.000 0.872 150 E CB 0.108 29.947 29.700 0.231 0.000 0.797 150 E HN 0.641 nan 8.360 nan 0.000 0.538 151 K N -0.941 119.528 120.400 0.115 0.000 2.273 151 K HA 0.128 4.448 4.320 -0.000 0.000 0.206 151 K C 2.281 178.921 176.600 0.066 0.000 1.072 151 K CA 0.433 56.782 56.287 0.102 0.000 0.953 151 K CB 0.141 32.682 32.500 0.068 0.000 1.043 151 K HN -0.110 nan 8.250 nan 0.000 0.477 152 S N 2.160 117.868 115.700 0.013 0.000 2.359 152 S HA -0.147 4.323 4.470 -0.000 0.000 0.223 152 S C 1.997 176.575 174.600 -0.037 0.000 1.039 152 S CA 1.335 59.529 58.200 -0.009 0.000 1.042 152 S CB -0.393 62.786 63.200 -0.035 0.000 0.915 152 S HN 0.142 nan 8.310 nan 0.000 0.439 153 L N 0.918 122.049 121.223 -0.153 0.000 1.991 153 L HA -0.253 4.087 4.340 -0.000 0.000 0.221 153 L C 2.651 179.486 176.870 -0.058 0.000 1.079 153 L CA 1.850 56.465 54.840 -0.375 0.000 0.778 153 L CB -0.505 40.843 42.059 -1.185 0.000 0.893 153 L HN 0.210 nan 8.230 nan 0.000 0.437 154 R N 0.209 120.873 120.500 0.273 0.000 2.154 154 R HA -0.190 4.150 4.340 -0.000 0.000 0.248 154 R C 1.857 178.252 176.300 0.158 0.000 1.155 154 R CA 1.720 58.050 56.100 0.384 0.000 0.979 154 R CB -0.455 30.012 30.300 0.278 0.000 0.869 154 R HN 0.434 nan 8.270 nan 0.000 0.452 155 I N -0.927 119.693 120.570 0.084 0.000 2.368 155 I HA 0.013 4.183 4.170 -0.000 0.000 0.238 155 I C 1.687 177.805 176.117 0.001 0.000 1.076 155 I CA 0.819 62.139 61.300 0.033 0.000 1.397 155 I CB -0.467 37.551 38.000 0.029 0.000 1.141 155 I HN 0.170 nan 8.210 nan 0.000 0.430 156 A N 0.827 123.665 122.820 0.031 0.000 2.207 156 A HA 0.141 4.461 4.320 -0.000 0.000 0.205 156 A C 1.649 179.255 177.584 0.036 0.000 1.310 156 A CA 1.237 53.321 52.037 0.079 0.000 0.926 156 A CB -1.292 17.799 19.000 0.152 0.000 0.778 156 A HN 0.587 nan 8.150 nan 0.000 0.497 157 G N -1.417 107.390 108.800 0.013 0.000 2.831 157 G HA2 0.066 4.026 3.960 -0.000 0.000 0.200 157 G HA3 0.066 4.026 3.960 -0.000 0.000 0.200 157 G C 0.846 175.751 174.900 0.008 0.000 1.130 157 G CA 0.529 45.658 45.100 0.048 0.000 0.678 157 G HN 0.326 nan 8.290 nan 0.000 0.795 158 D N 0.827 121.224 120.400 -0.005 0.000 2.310 158 D HA 0.036 4.676 4.640 -0.000 0.000 0.212 158 D C 2.329 178.566 176.300 -0.105 0.000 0.965 158 D CA 0.388 54.368 54.000 -0.034 0.000 0.879 158 D CB 0.294 41.082 40.800 -0.020 0.000 0.921 158 D HN 0.362 nan 8.370 nan 0.000 0.510 159 I N -0.322 120.133 120.570 -0.193 0.000 2.494 159 I HA -0.062 4.108 4.170 -0.000 0.000 0.250 159 I C 1.271 177.182 176.117 -0.343 0.000 1.112 159 I CA 0.086 61.185 61.300 -0.335 0.000 1.438 159 I CB 0.197 37.829 38.000 -0.613 0.000 1.111 159 I HN -0.008 nan 8.210 nan 0.000 0.431 160 C N 2.316 121.446 119.300 -0.283 0.000 2.527 160 C HA 0.224 4.684 4.460 -0.000 0.000 0.396 160 C C 1.926 176.845 174.990 -0.119 0.000 1.289 160 C CA -0.724 58.197 59.018 -0.161 0.000 2.047 160 C CB 0.563 28.322 27.740 0.031 0.000 2.568 160 C HN 0.365 nan 8.230 nan 0.000 0.573 161 V N 3.187 122.959 119.914 -0.237 0.000 3.630 161 V HA 0.244 4.363 4.120 -0.000 0.000 0.273 161 V C 0.848 176.964 176.094 0.038 0.000 1.248 161 V CA 1.024 63.215 62.300 -0.182 0.000 1.170 161 V CB -1.387 30.249 31.823 -0.311 0.000 0.899 161 V HN 0.905 nan 8.190 nan 0.000 0.457 162 F N -0.140 119.821 119.950 0.018 0.000 2.746 162 F HA 0.358 4.885 4.527 -0.000 0.000 0.320 162 F C 0.698 176.511 175.800 0.021 0.000 1.097 162 F CA -0.386 57.626 58.000 0.020 0.000 1.195 162 F CB 1.093 40.107 39.000 0.023 0.000 1.056 162 F HN 0.096 nan 8.300 nan 0.000 0.562 163 T N 2.072 116.740 114.554 0.190 0.000 2.934 163 T HA 0.137 4.487 4.350 -0.000 0.000 0.328 163 T C -0.048 174.727 174.700 0.125 0.000 1.068 163 T CA -0.769 61.408 62.100 0.128 0.000 1.018 163 T CB 0.489 69.415 68.868 0.096 0.000 1.009 163 T HN 0.127 nan 8.240 nan 0.000 0.471 164 N N 1.683 120.466 118.700 0.139 0.000 2.290 164 N HA 0.065 4.805 4.740 -0.000 0.000 0.269 164 N C 1.149 176.814 175.510 0.258 0.000 1.295 164 N CA -0.114 53.025 53.050 0.148 0.000 0.932 164 N CB 0.075 38.630 38.487 0.115 0.000 1.128 164 N HN 0.449 nan 8.380 nan 0.000 0.532 165 T N -4.808 109.853 114.554 0.178 0.000 3.069 165 T HA 0.177 4.527 4.350 -0.000 0.000 0.252 165 T C 0.125 174.684 174.700 -0.235 0.000 1.053 165 T CA -0.438 61.717 62.100 0.092 0.000 0.964 165 T CB -0.456 68.365 68.868 -0.078 0.000 1.005 165 T HN 0.369 nan 8.240 nan 0.000 0.532 166 N N 2.025 120.750 118.700 0.041 0.000 2.415 166 N HA 0.363 5.103 4.740 -0.000 0.000 0.246 166 N C -0.674 175.016 175.510 0.300 0.000 1.078 166 N CA -0.175 52.885 53.050 0.017 0.000 0.942 166 N CB 0.379 38.891 38.487 0.042 0.000 1.140 166 N HN 0.429 nan 8.380 nan 0.000 0.501 167 F N 0.306 120.265 119.950 0.015 0.000 2.355 167 F HA 0.463 4.990 4.527 0.000 0.000 0.340 167 F C 0.920 176.730 175.800 0.017 0.000 1.067 167 F CA -0.753 57.254 58.000 0.012 0.000 1.116 167 F CB 1.216 40.221 39.000 0.010 0.000 1.582 167 F HN 0.035 nan 8.300 nan 0.000 0.512 168 T N 1.580 116.282 114.554 0.247 0.000 4.266 168 T HA 0.355 4.705 4.350 -0.000 0.000 0.368 168 T C -1.023 173.734 174.700 0.095 0.000 0.992 168 T CA -0.456 61.727 62.100 0.137 0.000 1.044 168 T CB 0.808 69.736 68.868 0.100 0.000 1.150 168 T HN 0.287 nan 8.240 nan 0.000 0.470 169 I N 2.424 123.052 120.570 0.096 0.000 2.603 169 I HA 0.635 4.805 4.170 -0.000 0.000 0.300 169 I C -0.403 175.752 176.117 0.062 0.000 1.017 169 I CA -1.006 60.322 61.300 0.047 0.000 1.098 169 I CB 2.054 40.056 38.000 0.004 0.000 1.279 169 I HN 0.329 nan 8.210 nan 0.000 0.437 170 E N 4.652 124.870 120.200 0.030 0.000 2.244 170 E HA 0.398 4.748 4.350 -0.000 0.000 0.260 170 E C -0.951 175.672 176.600 0.038 0.000 0.884 170 E CA -0.436 55.986 56.400 0.038 0.000 0.777 170 E CB 2.512 32.219 29.700 0.012 0.000 1.197 170 E HN 0.550 nan 8.360 nan 0.000 0.416 171 E N 1.829 122.072 120.200 0.072 0.000 3.601 171 E HA 0.455 4.805 4.350 -0.000 0.000 0.273 171 E C 0.416 177.041 176.600 0.041 0.000 1.368 171 E CA -0.415 56.028 56.400 0.072 0.000 1.286 171 E CB 1.020 30.788 29.700 0.114 0.000 1.383 171 E HN 0.306 nan 8.360 nan 0.000 0.746 172 L N -1.128 120.117 121.223 0.037 0.000 1.918 172 L HA 0.091 4.431 4.340 -0.000 0.000 0.150 172 L C -1.252 175.632 176.870 0.024 0.000 1.315 172 L CA -0.131 54.724 54.840 0.025 0.000 1.085 172 L CB -0.596 41.474 42.059 0.017 0.000 2.248 172 L HN 0.341 nan 8.230 nan 0.000 0.481 173 P HA -0.022 nan 4.420 nan 0.000 0.214 173 P C 0.043 177.355 177.300 0.020 0.000 1.163 173 P CA 1.957 65.069 63.100 0.020 0.000 0.889 173 P CB -0.058 31.655 31.700 0.021 0.000 0.790 174 N N 0.000 118.714 118.700 0.023 0.000 1.763 174 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 174 N CA 0.000 nan 53.050 nan 0.000 0.885 174 N CB 0.000 nan 38.487 nan 0.000 1.341 174 N HN 0.000 nan 8.380 nan 0.000 0.667