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 2r8x_1_I DATA FIRST_RESID 8 DATA SEQUENCE LATCYGPVSA DVMAKAENIR LLILDVDGVL SDGLIYMGNN GEELKAFNVR DATA SEQUENCE DGYGIRCALT SDIEVAIITG RKAKLVEDRC ATLGITHLYQ GQSNKLIAFS DATA SEQUENCE DLLEKLAIAP ENVAYVGDDL IDWPVMEKVG LSVAVADAHP LLIPRADYVT DATA SEQUENCE RIAGGRGAVR EVCDLLLLAQ GKLDEAKGQS I 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.889 176.870 0.032 0.000 1.165 8 L CA 0.000 54.854 54.840 0.024 0.000 0.813 8 L CB 0.000 42.074 42.059 0.025 0.000 0.961 9 A N 1.421 124.259 122.820 0.028 0.000 2.289 9 A HA 0.763 5.083 4.320 -0.000 0.000 0.298 9 A C 0.562 178.169 177.584 0.039 0.000 1.208 9 A CA 0.428 52.485 52.037 0.034 0.000 0.845 9 A CB 0.107 19.121 19.000 0.024 0.000 1.125 9 A HN 1.821 nan 8.150 nan 0.000 0.517 10 T N -1.839 112.750 114.554 0.059 0.000 2.883 10 T HA 0.362 4.712 4.350 -0.000 0.000 0.284 10 T C 0.945 175.675 174.700 0.049 0.000 1.041 10 T CA 0.060 62.205 62.100 0.075 0.000 1.007 10 T CB 0.726 69.677 68.868 0.139 0.000 1.220 10 T HN 1.299 nan 8.240 nan 0.000 0.552 11 C N -0.811 118.492 119.300 0.005 0.000 2.626 11 C HA 0.401 4.861 4.460 -0.000 0.000 0.266 11 C C 1.371 176.200 174.990 -0.268 0.000 1.317 11 C CA -0.514 58.414 59.018 -0.150 0.000 1.716 11 C CB -2.419 25.175 27.740 -0.243 0.000 1.819 11 C HN 0.781 nan 8.230 nan 0.000 0.578 12 Y N 1.781 122.111 120.300 0.050 0.000 2.444 12 Y HA 0.488 5.038 4.550 -0.000 0.000 0.249 12 Y C 1.498 177.438 175.900 0.067 0.000 1.134 12 Y CA 0.784 58.922 58.100 0.064 0.000 1.261 12 Y CB 0.293 38.811 38.460 0.096 0.000 1.143 12 Y HN 0.584 nan 8.280 nan 0.000 0.523 13 G N 0.060 108.967 108.800 0.178 0.000 2.362 13 G HA2 0.019 3.979 3.960 -0.000 0.000 0.656 13 G HA3 0.019 3.979 3.960 -0.000 0.000 0.656 13 G C -3.252 171.727 174.900 0.132 0.000 1.376 13 G CA -1.580 43.598 45.100 0.131 0.000 0.971 13 G HN -0.245 nan 8.290 nan 0.000 0.636 14 P HA 0.443 nan 4.420 nan 0.000 0.268 14 P C 0.280 177.647 177.300 0.112 0.000 1.205 14 P CA -0.166 62.985 63.100 0.085 0.000 0.771 14 P CB 1.232 32.969 31.700 0.061 0.000 0.858 15 V N -0.470 119.500 119.914 0.095 0.000 3.001 15 V HA 0.740 4.860 4.120 -0.000 0.000 0.314 15 V C 0.020 176.155 176.094 0.068 0.000 1.099 15 V CA -1.084 61.279 62.300 0.106 0.000 0.989 15 V CB 1.610 33.471 31.823 0.063 0.000 1.040 15 V HN 0.592 nan 8.190 nan 0.000 0.434 16 S N 1.916 117.661 115.700 0.075 0.000 2.593 16 S HA 0.565 5.035 4.470 -0.000 0.000 0.269 16 S C 1.332 175.952 174.600 0.034 0.000 1.334 16 S CA 0.078 58.310 58.200 0.053 0.000 1.015 16 S CB 1.234 64.470 63.200 0.061 0.000 0.912 16 S HN 1.931 nan 8.310 nan 0.000 0.541 17 A N 0.903 123.739 122.820 0.027 0.000 1.972 17 A HA -0.076 4.244 4.320 -0.000 0.000 0.219 17 A C 1.786 179.380 177.584 0.017 0.000 1.169 17 A CA 1.821 53.870 52.037 0.018 0.000 0.635 17 A CB -1.206 17.804 19.000 0.017 0.000 0.810 17 A HN 0.972 nan 8.150 nan 0.000 0.446 18 D N -0.599 119.815 120.400 0.024 0.000 2.144 18 D HA -0.103 4.537 4.640 -0.000 0.000 0.200 18 D C 1.743 178.058 176.300 0.024 0.000 0.978 18 D CA 1.381 55.397 54.000 0.026 0.000 0.833 18 D CB -0.040 40.781 40.800 0.034 0.000 0.961 18 D HN 0.138 nan 8.370 nan 0.000 0.470 19 V N 0.227 120.156 119.914 0.026 0.000 2.427 19 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 19 V C 2.383 178.457 176.094 -0.033 0.000 1.051 19 V CA 1.594 63.897 62.300 0.006 0.000 1.048 19 V CB -0.413 31.419 31.823 0.015 0.000 0.666 19 V HN 0.271 nan 8.190 nan 0.000 0.456 20 M N 0.340 119.925 119.600 -0.026 0.000 2.132 20 M HA -0.009 4.471 4.480 -0.000 0.000 0.263 20 M C 2.071 178.362 176.300 -0.016 0.000 1.065 20 M CA 2.020 57.302 55.300 -0.030 0.000 1.122 20 M CB -0.569 32.021 32.600 -0.017 0.000 1.365 20 M HN 0.261 nan 8.290 nan 0.000 0.411 21 A N -0.322 122.496 122.820 -0.004 0.000 1.933 21 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 21 A C 2.145 179.730 177.584 0.002 0.000 1.175 21 A CA 1.869 53.907 52.037 0.001 0.000 0.628 21 A CB -0.606 18.398 19.000 0.007 0.000 0.814 21 A HN 0.545 nan 8.150 nan 0.000 0.444 22 K N -0.369 120.033 120.400 0.004 0.000 2.057 22 K HA -0.023 4.297 4.320 -0.000 0.000 0.206 22 K C 2.206 178.806 176.600 -0.000 0.000 1.050 22 K CA 1.115 57.407 56.287 0.008 0.000 0.935 22 K CB -0.283 32.228 32.500 0.017 0.000 0.715 22 K HN 0.430 nan 8.250 nan 0.000 0.439 23 A N 1.263 124.073 122.820 -0.017 0.000 2.015 23 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 23 A C 2.012 179.586 177.584 -0.016 0.000 1.163 23 A CA 1.122 53.143 52.037 -0.027 0.000 0.646 23 A CB -0.227 18.738 19.000 -0.059 0.000 0.806 23 A HN 0.203 nan 8.150 nan 0.000 0.448 24 E N 0.668 120.862 120.200 -0.011 0.000 2.106 24 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 24 E C 0.680 177.279 176.600 -0.002 0.000 0.984 24 E CA 1.224 57.620 56.400 -0.006 0.000 0.806 24 E CB -0.169 29.529 29.700 -0.003 0.000 0.750 24 E HN 0.672 nan 8.360 nan 0.000 0.458 25 N N -0.012 118.689 118.700 0.001 0.000 2.322 25 N HA 0.058 4.798 4.740 -0.000 0.000 0.194 25 N C -0.260 175.254 175.510 0.006 0.000 1.126 25 N CA -0.046 53.007 53.050 0.004 0.000 0.845 25 N CB 0.446 38.937 38.487 0.006 0.000 0.976 25 N HN 0.054 nan 8.380 nan 0.000 0.475 26 I N 1.272 121.845 120.570 0.006 0.000 2.436 26 I HA 0.068 4.238 4.170 -0.000 0.000 0.289 26 I C 1.150 177.271 176.117 0.005 0.000 1.083 26 I CA 0.367 61.672 61.300 0.010 0.000 1.372 26 I CB 0.775 38.780 38.000 0.009 0.000 1.408 26 I HN 0.142 nan 8.210 nan 0.000 0.516 27 R N 4.355 124.858 120.500 0.006 0.000 2.344 27 R HA 0.273 4.613 4.340 -0.000 0.000 0.209 27 R C -0.275 176.022 176.300 -0.004 0.000 0.886 27 R CA -0.111 55.988 56.100 -0.002 0.000 1.040 27 R CB 0.629 30.925 30.300 -0.006 0.000 1.114 27 R HN 0.416 nan 8.270 nan 0.000 0.547 28 L N 1.049 122.275 121.223 0.005 0.000 2.409 28 L HA 0.498 4.838 4.340 -0.000 0.000 0.272 28 L C -1.590 175.297 176.870 0.029 0.000 0.980 28 L CA -0.981 53.862 54.840 0.005 0.000 0.826 28 L CB 1.894 43.950 42.059 -0.004 0.000 1.268 28 L HN -0.154 nan 8.230 nan 0.000 0.407 29 L N 6.211 127.447 121.223 0.021 0.000 2.325 29 L HA 0.669 5.008 4.340 -0.000 0.000 0.281 29 L C -1.116 175.765 176.870 0.019 0.000 1.004 29 L CA -0.090 54.763 54.840 0.022 0.000 0.823 29 L CB 1.223 43.284 42.059 0.004 0.000 1.236 29 L HN 0.584 nan 8.230 nan 0.000 0.415 30 I N 5.890 126.471 120.570 0.019 0.000 2.392 30 I HA 0.444 4.614 4.170 -0.000 0.000 0.295 30 I C -0.756 175.191 176.117 -0.284 0.000 0.985 30 I CA -0.611 60.675 61.300 -0.024 0.000 1.221 30 I CB 1.491 39.595 38.000 0.172 0.000 1.366 30 I HN 0.470 nan 8.210 nan 0.000 0.467 31 L N 4.515 125.597 121.223 -0.235 0.000 2.386 31 L HA 0.451 4.791 4.340 -0.000 0.000 0.271 31 L C -0.610 176.137 176.870 -0.206 0.000 0.993 31 L CA -0.687 53.988 54.840 -0.275 0.000 0.819 31 L CB 2.155 44.155 42.059 -0.098 0.000 1.294 31 L HN 0.505 nan 8.230 nan 0.000 0.414 32 D N 0.635 120.899 120.400 -0.227 0.000 2.354 32 D HA 0.304 4.944 4.640 -0.000 0.000 0.247 32 D C 0.442 176.762 176.300 0.033 0.000 1.138 32 D CA -0.290 53.694 54.000 -0.027 0.000 0.958 32 D CB 1.898 42.718 40.800 0.034 0.000 1.144 32 D HN 0.174 nan 8.370 nan 0.000 0.458 33 V N 0.628 120.591 119.914 0.081 0.000 2.391 33 V HA 0.039 4.159 4.120 -0.000 0.000 0.237 33 V C 0.218 176.351 176.094 0.065 0.000 1.046 33 V CA 0.728 63.097 62.300 0.115 0.000 1.053 33 V CB -0.284 31.633 31.823 0.158 0.000 0.704 33 V HN 0.569 nan 8.190 nan 0.000 0.475 34 D N 0.832 121.260 120.400 0.048 0.000 2.339 34 D HA 0.412 5.051 4.640 -0.000 0.000 0.256 34 D C 1.097 177.409 176.300 0.020 0.000 1.214 34 D CA 1.222 55.232 54.000 0.016 0.000 0.877 34 D CB 0.976 41.785 40.800 0.016 0.000 1.111 34 D HN 0.500 nan 8.370 nan 0.000 0.478 35 G N 1.250 110.054 108.800 0.005 0.000 2.195 35 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.246 35 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.246 35 G C 0.837 175.748 174.900 0.019 0.000 0.984 35 G CA 0.303 45.411 45.100 0.013 0.000 0.633 35 G HN 0.471 nan 8.290 nan 0.000 0.525 36 V N -0.157 119.771 119.914 0.023 0.000 2.950 36 V HA 0.360 4.480 4.120 -0.000 0.000 0.231 36 V C 2.410 178.528 176.094 0.039 0.000 1.205 36 V CA 1.309 63.623 62.300 0.023 0.000 1.239 36 V CB -0.132 31.695 31.823 0.007 0.000 1.050 36 V HN 0.205 nan 8.190 nan 0.000 0.498 37 L N 0.796 122.060 121.223 0.067 0.000 2.209 37 L HA 0.131 4.471 4.340 -0.000 0.000 0.207 37 L C 1.417 178.326 176.870 0.066 0.000 1.094 37 L CA 0.954 55.875 54.840 0.135 0.000 0.790 37 L CB 0.032 42.255 42.059 0.274 0.000 0.932 37 L HN 0.510 nan 8.230 nan 0.000 0.447 38 S N -1.752 113.930 115.700 -0.031 0.000 2.786 38 S HA 0.175 4.645 4.470 -0.000 0.000 0.307 38 S C 0.256 174.832 174.600 -0.039 0.000 1.121 38 S CA -0.407 57.730 58.200 -0.105 0.000 0.975 38 S CB 1.260 64.339 63.200 -0.201 0.000 1.220 38 S HN 0.234 nan 8.310 nan 0.000 0.550 39 D N -1.381 118.998 120.400 -0.036 0.000 2.336 39 D HA 0.229 4.869 4.640 -0.000 0.000 0.228 39 D C 1.279 177.562 176.300 -0.027 0.000 1.120 39 D CA 0.466 54.456 54.000 -0.018 0.000 0.839 39 D CB -0.541 40.256 40.800 -0.006 0.000 0.932 39 D HN 1.234 nan 8.370 nan 0.000 0.509 40 G N 0.328 109.106 108.800 -0.036 0.000 2.176 40 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.253 40 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.253 40 G C 0.098 174.959 174.900 -0.065 0.000 0.979 40 G CA 0.171 45.249 45.100 -0.036 0.000 0.641 40 G HN 0.408 nan 8.290 nan 0.000 0.530 41 L N 1.308 122.475 121.223 -0.093 0.000 2.371 41 L HA 0.537 4.877 4.340 -0.000 0.000 0.272 41 L C 0.336 177.102 176.870 -0.174 0.000 1.124 41 L CA -0.767 53.963 54.840 -0.184 0.000 0.816 41 L CB 0.967 42.853 42.059 -0.288 0.000 1.129 41 L HN -0.008 nan 8.230 nan 0.000 0.448 42 I N 3.312 123.749 120.570 -0.221 0.000 2.420 42 I HA 0.211 4.381 4.170 -0.000 0.000 0.282 42 I C -0.629 175.386 176.117 -0.171 0.000 1.019 42 I CA -0.537 60.692 61.300 -0.117 0.000 1.130 42 I CB 0.931 38.896 38.000 -0.058 0.000 1.262 42 I HN 0.374 nan 8.210 nan 0.000 0.454 43 Y N 6.377 126.662 120.300 -0.025 0.000 2.436 43 Y HA 0.435 4.985 4.550 -0.000 0.000 0.343 43 Y C 0.606 176.502 175.900 -0.007 0.000 1.008 43 Y CA 0.007 58.098 58.100 -0.016 0.000 1.241 43 Y CB 0.881 39.330 38.460 -0.018 0.000 1.153 43 Y HN 0.407 nan 8.280 nan 0.000 0.521 44 M N 2.647 122.310 119.600 0.106 0.000 2.528 44 M HA 0.628 5.108 4.480 -0.000 0.000 0.321 44 M C 0.284 176.623 176.300 0.065 0.000 1.153 44 M CA -0.680 54.660 55.300 0.068 0.000 0.951 44 M CB 2.295 34.914 32.600 0.030 0.000 1.705 44 M HN 0.790 nan 8.290 nan 0.000 0.451 45 G N 0.492 109.323 108.800 0.051 0.000 2.511 45 G HA2 0.342 4.302 3.960 -0.000 0.000 0.318 45 G HA3 0.342 4.302 3.960 -0.000 0.000 0.318 45 G C 0.028 174.946 174.900 0.029 0.000 1.210 45 G CA -0.539 44.586 45.100 0.042 0.000 0.969 45 G HN 0.700 nan 8.290 nan 0.000 0.484 46 N N -0.035 118.680 118.700 0.025 0.000 2.188 46 N HA -0.102 4.638 4.740 -0.000 0.000 0.184 46 N C 1.797 177.317 175.510 0.017 0.000 1.018 46 N CA 1.008 54.069 53.050 0.019 0.000 0.858 46 N CB -0.061 38.436 38.487 0.016 0.000 0.989 46 N HN 0.582 nan 8.380 nan 0.000 0.426 47 N N -0.775 117.935 118.700 0.017 0.000 2.515 47 N HA 0.125 4.865 4.740 -0.000 0.000 0.185 47 N C 0.689 176.209 175.510 0.017 0.000 1.109 47 N CA 0.746 53.805 53.050 0.015 0.000 0.903 47 N CB 0.396 38.891 38.487 0.014 0.000 0.969 47 N HN 0.287 nan 8.380 nan 0.000 0.450 48 G N 0.354 109.166 108.800 0.020 0.000 2.148 48 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.157 48 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.157 48 G C -0.584 174.332 174.900 0.027 0.000 1.012 48 G CA -0.613 44.500 45.100 0.022 0.000 0.677 48 G HN 0.254 nan 8.290 nan 0.000 0.506 49 E N 0.576 120.794 120.200 0.030 0.000 2.390 49 E HA 0.555 4.905 4.350 -0.000 0.000 0.261 49 E C 0.297 176.926 176.600 0.048 0.000 1.076 49 E CA 0.100 56.521 56.400 0.035 0.000 0.905 49 E CB 1.070 30.790 29.700 0.032 0.000 0.984 49 E HN 0.369 nan 8.360 nan 0.000 0.427 50 E N 2.148 122.379 120.200 0.052 0.000 2.275 50 E HA 0.392 4.741 4.350 -0.000 0.000 0.270 50 E C -1.506 175.139 176.600 0.075 0.000 0.882 50 E CA -0.526 55.916 56.400 0.070 0.000 0.758 50 E CB 0.949 30.685 29.700 0.061 0.000 1.195 50 E HN 0.367 nan 8.360 nan 0.000 0.419 51 L N 3.120 124.409 121.223 0.110 0.000 2.388 51 L HA 0.627 4.967 4.340 -0.000 0.000 0.264 51 L C -0.492 176.456 176.870 0.130 0.000 0.998 51 L CA -0.773 54.111 54.840 0.073 0.000 0.817 51 L CB 2.293 44.326 42.059 -0.044 0.000 1.338 51 L HN 0.343 nan 8.230 nan 0.000 0.414 52 K N 1.311 121.727 120.400 0.027 0.000 2.501 52 K HA 0.769 5.089 4.320 -0.000 0.000 0.252 52 K C -1.503 174.940 176.600 -0.262 0.000 0.934 52 K CA -0.593 55.643 56.287 -0.084 0.000 0.797 52 K CB 2.412 34.793 32.500 -0.199 0.000 1.270 52 K HN 0.679 nan 8.250 nan 0.000 0.431 53 A N 3.859 126.517 122.820 -0.270 0.000 2.290 53 A HA 0.678 4.998 4.320 -0.000 0.000 0.310 53 A C -1.123 176.214 177.584 -0.413 0.000 1.202 53 A CA -0.404 51.498 52.037 -0.225 0.000 0.837 53 A CB -0.004 18.958 19.000 -0.063 0.000 1.139 53 A HN 0.537 nan 8.150 nan 0.000 0.509 54 F N 0.598 120.570 119.950 0.036 0.000 2.557 54 F HA 0.454 4.981 4.527 0.000 0.000 0.336 54 F C 0.571 176.391 175.800 0.034 0.000 1.058 54 F CA -0.635 57.387 58.000 0.036 0.000 0.988 54 F CB 1.958 40.977 39.000 0.031 0.000 1.275 54 F HN 0.648 nan 8.300 nan 0.000 0.488 55 N N -0.428 118.419 118.700 0.244 0.000 2.400 55 N HA 0.369 5.109 4.740 -0.000 0.000 0.288 55 N C 0.679 176.272 175.510 0.139 0.000 1.024 55 N CA -0.566 52.574 53.050 0.150 0.000 0.894 55 N CB 1.767 40.322 38.487 0.114 0.000 1.173 55 N HN 0.512 nan 8.380 nan 0.000 0.487 56 V N 1.692 121.672 119.914 0.109 0.000 2.490 56 V HA -0.143 3.977 4.120 -0.000 0.000 0.250 56 V C 2.164 178.329 176.094 0.119 0.000 1.061 56 V CA 1.309 63.670 62.300 0.101 0.000 1.064 56 V CB -0.615 31.255 31.823 0.078 0.000 0.670 56 V HN 0.695 nan 8.190 nan 0.000 0.461 57 R N 0.468 121.030 120.500 0.103 0.000 2.081 57 R HA -0.153 4.187 4.340 -0.000 0.000 0.235 57 R C 2.119 178.509 176.300 0.150 0.000 1.131 57 R CA 2.086 58.252 56.100 0.110 0.000 0.960 57 R CB -0.362 29.990 30.300 0.087 0.000 0.856 57 R HN 0.594 nan 8.270 nan 0.000 0.436 58 D N -0.897 119.580 120.400 0.129 0.000 2.144 58 D HA -0.087 4.553 4.640 -0.000 0.000 0.200 58 D C 1.720 178.085 176.300 0.108 0.000 0.978 58 D CA 1.463 55.533 54.000 0.116 0.000 0.833 58 D CB -0.442 40.426 40.800 0.113 0.000 0.961 58 D HN 0.470 nan 8.370 nan 0.000 0.470 59 G N -0.097 108.768 108.800 0.108 0.000 2.418 59 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.217 59 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.217 59 G C 1.605 176.561 174.900 0.093 0.000 1.158 59 G CA 0.572 45.717 45.100 0.075 0.000 0.771 59 G HN 0.293 nan 8.290 nan 0.000 0.545 60 Y N 1.827 122.142 120.300 0.025 0.000 2.181 60 Y HA -0.022 4.527 4.550 -0.000 0.000 0.288 60 Y C 2.762 178.677 175.900 0.026 0.000 1.146 60 Y CA 1.669 59.783 58.100 0.024 0.000 1.164 60 Y CB -0.346 38.132 38.460 0.030 0.000 0.982 60 Y HN 0.134 nan 8.280 nan 0.000 0.515 61 G N 0.051 108.963 108.800 0.186 0.000 2.402 61 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.216 61 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.216 61 G C 1.681 176.588 174.900 0.012 0.000 1.162 61 G CA 1.134 46.297 45.100 0.105 0.000 0.777 61 G HN 0.476 nan 8.290 nan 0.000 0.539 62 I N 0.145 120.723 120.570 0.012 0.000 2.226 62 I HA -0.125 4.045 4.170 -0.000 0.000 0.245 62 I C 2.923 179.013 176.117 -0.046 0.000 1.100 62 I CA 0.675 61.969 61.300 -0.011 0.000 1.374 62 I CB -0.058 37.939 38.000 -0.005 0.000 1.057 62 I HN -0.017 nan 8.210 nan 0.000 0.413 63 R N 0.034 120.485 120.500 -0.082 0.000 2.096 63 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 63 R C 2.334 178.543 176.300 -0.151 0.000 1.127 63 R CA 1.228 57.254 56.100 -0.123 0.000 0.968 63 R CB -1.308 28.891 30.300 -0.169 0.000 0.861 63 R HN 0.413 nan 8.270 nan 0.000 0.440 64 C N 0.017 119.203 119.300 -0.190 0.000 2.446 64 C HA -0.002 4.458 4.460 -0.000 0.000 0.277 64 C C 2.858 177.804 174.990 -0.074 0.000 1.275 64 C CA 0.751 59.674 59.018 -0.159 0.000 1.727 64 C CB -1.001 26.652 27.740 -0.145 0.000 2.010 64 C HN 0.544 nan 8.230 nan 0.000 0.486 65 A N 0.145 122.936 122.820 -0.047 0.000 1.898 65 A HA -0.076 4.244 4.320 -0.000 0.000 0.216 65 A C 2.049 179.620 177.584 -0.023 0.000 1.181 65 A CA 1.373 53.396 52.037 -0.024 0.000 0.620 65 A CB -0.586 18.407 19.000 -0.011 0.000 0.819 65 A HN 0.614 nan 8.150 nan 0.000 0.442 66 L N -0.016 121.190 121.223 -0.029 0.000 2.201 66 L HA -0.103 4.237 4.340 -0.000 0.000 0.212 66 L C 2.534 179.390 176.870 -0.024 0.000 1.105 66 L CA 1.571 56.400 54.840 -0.020 0.000 0.775 66 L CB -0.421 41.626 42.059 -0.019 0.000 0.913 66 L HN 0.627 nan 8.230 nan 0.000 0.440 67 T N -6.201 108.330 114.554 -0.039 0.000 3.081 67 T HA 0.072 4.422 4.350 -0.000 0.000 0.250 67 T C 1.191 175.874 174.700 -0.028 0.000 1.100 67 T CA 0.155 62.233 62.100 -0.036 0.000 1.038 67 T CB 0.199 69.035 68.868 -0.052 0.000 0.962 67 T HN 0.050 nan 8.240 nan 0.000 0.516 68 S N 1.732 117.417 115.700 -0.024 0.000 2.624 68 S HA 0.313 4.783 4.470 -0.000 0.000 0.246 68 S C -0.050 174.544 174.600 -0.010 0.000 1.072 68 S CA -0.375 57.816 58.200 -0.016 0.000 1.045 68 S CB -0.260 62.931 63.200 -0.016 0.000 0.851 68 S HN 0.534 nan 8.310 nan 0.000 0.480 69 D N 1.180 121.574 120.400 -0.009 0.000 2.907 69 D HA -0.165 4.475 4.640 -0.000 0.000 0.226 69 D C -0.669 175.628 176.300 -0.004 0.000 1.141 69 D CA 0.666 54.663 54.000 -0.005 0.000 0.779 69 D CB -1.412 39.385 40.800 -0.004 0.000 1.095 69 D HN 0.522 nan 8.370 nan 0.000 0.430 70 I N 0.707 121.274 120.570 -0.005 0.000 2.410 70 I HA 0.230 4.400 4.170 -0.000 0.000 0.286 70 I C 0.489 176.606 176.117 -0.001 0.000 1.009 70 I CA -0.921 60.377 61.300 -0.004 0.000 1.111 70 I CB 1.644 39.642 38.000 -0.004 0.000 1.262 70 I HN -0.134 nan 8.210 nan 0.000 0.443 71 E N 5.447 125.645 120.200 -0.004 0.000 2.290 71 E HA 0.243 4.593 4.350 -0.000 0.000 0.277 71 E C -0.817 175.785 176.600 0.004 0.000 1.035 71 E CA -0.229 56.170 56.400 -0.002 0.000 0.873 71 E CB 2.091 31.768 29.700 -0.039 0.000 1.029 71 E HN 0.253 nan 8.360 nan 0.000 0.419 72 V N 2.896 122.826 119.914 0.027 0.000 2.370 72 V HA 0.510 4.630 4.120 -0.000 0.000 0.279 72 V C 0.241 176.375 176.094 0.067 0.000 1.029 72 V CA -0.503 61.816 62.300 0.032 0.000 0.870 72 V CB 1.196 33.032 31.823 0.021 0.000 0.984 72 V HN 0.715 nan 8.190 nan 0.000 0.451 73 A N 5.969 128.830 122.820 0.068 0.000 2.386 73 A HA 0.967 5.287 4.320 -0.000 0.000 0.308 73 A C -0.924 176.734 177.584 0.124 0.000 1.128 73 A CA -0.700 51.416 52.037 0.132 0.000 0.789 73 A CB 1.420 20.504 19.000 0.139 0.000 1.325 73 A HN 0.722 nan 8.150 nan 0.000 0.437 74 I N 1.007 121.688 120.570 0.185 0.000 2.499 74 I HA 0.394 4.564 4.170 -0.000 0.000 0.288 74 I C -1.219 175.058 176.117 0.267 0.000 1.048 74 I CA -0.115 61.282 61.300 0.161 0.000 1.062 74 I CB 1.865 39.933 38.000 0.114 0.000 1.238 74 I HN 0.463 nan 8.210 nan 0.000 0.426 75 I N 5.049 125.754 120.570 0.225 0.000 2.418 75 I HA 0.442 4.612 4.170 -0.000 0.000 0.287 75 I C -0.175 176.063 176.117 0.201 0.000 1.008 75 I CA -0.250 61.203 61.300 0.254 0.000 1.104 75 I CB 2.142 40.283 38.000 0.234 0.000 1.264 75 I HN 0.481 nan 8.210 nan 0.000 0.438 76 T N 2.660 117.324 114.554 0.184 0.000 2.883 76 T HA 0.518 4.868 4.350 -0.000 0.000 0.296 76 T C 0.788 175.561 174.700 0.122 0.000 1.117 76 T CA -0.210 61.976 62.100 0.143 0.000 1.006 76 T CB 1.821 70.766 68.868 0.129 0.000 1.191 76 T HN 0.695 nan 8.240 nan 0.000 0.508 77 G N 1.412 110.269 108.800 0.096 0.000 2.662 77 G HA2 0.186 4.146 3.960 -0.000 0.000 0.212 77 G HA3 0.186 4.146 3.960 -0.000 0.000 0.212 77 G C 0.573 175.512 174.900 0.066 0.000 1.141 77 G CA -0.007 45.138 45.100 0.075 0.000 0.797 77 G HN 0.595 nan 8.290 nan 0.000 0.531 78 R N 0.029 120.570 120.500 0.069 0.000 2.536 78 R HA 0.530 4.870 4.340 -0.000 0.000 0.279 78 R C -0.612 175.729 176.300 0.069 0.000 1.001 78 R CA -0.547 55.590 56.100 0.061 0.000 1.027 78 R CB 1.426 31.759 30.300 0.055 0.000 1.096 78 R HN -0.047 nan 8.270 nan 0.000 0.502 79 K N 1.303 121.738 120.400 0.059 0.000 2.358 79 K HA 0.586 4.906 4.320 -0.000 0.000 0.260 79 K C -1.716 174.916 176.600 0.055 0.000 0.956 79 K CA -0.364 55.957 56.287 0.057 0.000 0.834 79 K CB 1.644 34.173 32.500 0.048 0.000 1.102 79 K HN 0.718 nan 8.250 nan 0.000 0.431 80 A N 3.507 126.364 122.820 0.061 0.000 2.547 80 A HA 0.258 4.577 4.320 -0.000 0.000 0.297 80 A C -0.131 177.489 177.584 0.060 0.000 1.056 80 A CA -0.731 51.344 52.037 0.063 0.000 0.688 80 A CB 1.663 20.711 19.000 0.080 0.000 1.282 80 A HN 0.770 nan 8.150 nan 0.000 0.400 81 K N 1.209 121.639 120.400 0.049 0.000 2.148 81 K HA -0.113 4.207 4.320 -0.000 0.000 0.204 81 K C 1.630 178.258 176.600 0.046 0.000 1.050 81 K CA 2.400 58.710 56.287 0.037 0.000 0.942 81 K CB -0.665 31.852 32.500 0.028 0.000 0.724 81 K HN 0.829 nan 8.250 nan 0.000 0.446 82 L N -1.812 119.457 121.223 0.075 0.000 2.131 82 L HA -0.067 4.273 4.340 -0.000 0.000 0.210 82 L C 1.789 178.728 176.870 0.116 0.000 1.092 82 L CA 1.257 56.162 54.840 0.108 0.000 0.759 82 L CB -1.069 41.086 42.059 0.159 0.000 0.903 82 L HN -0.138 nan 8.230 nan 0.000 0.435 83 V N 0.285 120.275 119.914 0.125 0.000 2.358 83 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 83 V C 2.636 178.726 176.094 -0.008 0.000 1.047 83 V CA 1.953 64.314 62.300 0.100 0.000 1.035 83 V CB -0.816 31.085 31.823 0.130 0.000 0.658 83 V HN 0.520 nan 8.190 nan 0.000 0.452 84 E N 0.228 120.427 120.200 -0.001 0.000 2.110 84 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 84 E C 1.937 178.506 176.600 -0.051 0.000 0.988 84 E CA 1.483 57.865 56.400 -0.029 0.000 0.804 84 E CB -0.209 29.479 29.700 -0.020 0.000 0.745 84 E HN 0.605 nan 8.360 nan 0.000 0.458 85 D N 0.294 120.668 120.400 -0.043 0.000 2.117 85 D HA -0.141 4.499 4.640 -0.000 0.000 0.198 85 D C 1.954 178.189 176.300 -0.108 0.000 0.982 85 D CA 0.884 54.851 54.000 -0.055 0.000 0.828 85 D CB -0.139 40.646 40.800 -0.025 0.000 0.967 85 D HN -0.061 nan 8.370 nan 0.000 0.464 86 R N 0.400 120.787 120.500 -0.189 0.000 2.092 86 R HA -0.018 4.322 4.340 -0.000 0.000 0.231 86 R C 2.049 178.199 176.300 -0.250 0.000 1.119 86 R CA 1.026 56.916 56.100 -0.350 0.000 0.970 86 R CB -0.884 28.906 30.300 -0.851 0.000 0.864 86 R HN 0.169 nan 8.270 nan 0.000 0.440 87 C N -0.467 118.729 119.300 -0.175 0.000 2.440 87 C HA 0.104 4.564 4.460 -0.000 0.000 0.278 87 C C 2.706 177.643 174.990 -0.088 0.000 1.295 87 C CA 0.724 59.675 59.018 -0.112 0.000 1.738 87 C CB -1.080 26.614 27.740 -0.075 0.000 1.987 87 C HN 0.654 nan 8.230 nan 0.000 0.492 88 A N 0.366 123.136 122.820 -0.083 0.000 1.969 88 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 88 A C 2.164 179.710 177.584 -0.063 0.000 1.169 88 A CA 2.275 54.272 52.037 -0.066 0.000 0.635 88 A CB -0.894 18.072 19.000 -0.056 0.000 0.810 88 A HN 0.576 nan 8.150 nan 0.000 0.445 89 T N 0.305 114.813 114.554 -0.076 0.000 2.821 89 T HA -0.006 4.344 4.350 -0.000 0.000 0.267 89 T C 1.621 176.284 174.700 -0.062 0.000 1.046 89 T CA 1.399 63.459 62.100 -0.066 0.000 1.139 89 T CB -0.239 68.583 68.868 -0.077 0.000 0.871 89 T HN 0.376 nan 8.240 nan 0.000 0.454 90 L N -0.146 121.032 121.223 -0.075 0.000 2.416 90 L HA 0.346 4.686 4.340 -0.000 0.000 0.216 90 L C 1.975 178.816 176.870 -0.049 0.000 1.098 90 L CA 0.463 55.265 54.840 -0.062 0.000 0.840 90 L CB -0.152 41.863 42.059 -0.073 0.000 0.981 90 L HN 0.491 nan 8.230 nan 0.000 0.462 91 G N 0.931 109.702 108.800 -0.049 0.000 2.144 91 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.218 91 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.218 91 G C 0.144 175.028 174.900 -0.026 0.000 0.988 91 G CA -0.466 44.611 45.100 -0.038 0.000 0.659 91 G HN 0.219 nan 8.290 nan 0.000 0.522 92 I N 2.548 123.102 120.570 -0.027 0.000 2.494 92 I HA 0.221 4.391 4.170 -0.000 0.000 0.289 92 I C 1.879 177.980 176.117 -0.027 0.000 1.106 92 I CA 0.803 62.103 61.300 0.000 0.000 1.369 92 I CB 0.938 38.938 38.000 -0.000 0.000 1.410 92 I HN 0.273 nan 8.210 nan 0.000 0.523 93 T N 0.609 115.141 114.554 -0.037 0.000 3.044 93 T HA 0.086 4.436 4.350 -0.000 0.000 0.250 93 T C 0.465 174.963 174.700 -0.336 0.000 1.081 93 T CA 0.215 62.200 62.100 -0.192 0.000 1.040 93 T CB -0.257 68.456 68.868 -0.258 0.000 0.962 93 T HN 0.472 nan 8.240 nan 0.000 0.506 94 H N 0.880 119.929 119.070 -0.035 0.000 2.623 94 H HA 0.697 5.253 4.556 -0.000 0.000 0.299 94 H C -1.009 174.289 175.328 -0.051 0.000 1.052 94 H CA -0.857 55.164 56.048 -0.044 0.000 1.231 94 H CB 1.121 30.921 29.762 0.063 0.000 1.389 94 H HN 0.115 nan 8.280 nan 0.000 0.469 95 L N 3.892 125.026 121.223 -0.149 0.000 2.431 95 L HA 0.456 4.796 4.340 -0.000 0.000 0.266 95 L C -1.905 174.767 176.870 -0.330 0.000 0.978 95 L CA -0.742 54.033 54.840 -0.108 0.000 0.822 95 L CB 1.038 43.051 42.059 -0.077 0.000 1.310 95 L HN 0.517 nan 8.230 nan 0.000 0.409 96 Y N 3.525 123.871 120.300 0.076 0.000 2.349 96 Y HA 0.577 5.126 4.550 -0.000 0.000 0.324 96 Y C -0.287 175.655 175.900 0.070 0.000 1.005 96 Y CA -0.505 57.639 58.100 0.074 0.000 1.240 96 Y CB 1.678 40.192 38.460 0.090 0.000 1.117 96 Y HN 0.503 nan 8.280 nan 0.000 0.463 97 Q N 0.902 120.796 119.800 0.157 0.000 2.348 97 Q HA 0.557 4.897 4.340 -0.000 0.000 0.271 97 Q C 0.482 176.546 176.000 0.107 0.000 1.067 97 Q CA -0.583 55.291 55.803 0.119 0.000 0.839 97 Q CB 2.277 31.061 28.738 0.077 0.000 1.354 97 Q HN 0.975 nan 8.270 nan 0.000 0.447 98 G N 1.624 110.479 108.800 0.091 0.000 2.221 98 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.265 98 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.265 98 G C -0.196 174.750 174.900 0.078 0.000 1.041 98 G CA 0.462 45.606 45.100 0.074 0.000 0.807 98 G HN 0.431 nan 8.290 nan 0.000 0.502 99 Q N 0.142 119.998 119.800 0.093 0.000 2.400 99 Q HA 0.731 5.071 4.340 -0.000 0.000 0.255 99 Q C 1.200 177.236 176.000 0.059 0.000 1.008 99 Q CA 0.203 56.056 55.803 0.084 0.000 0.841 99 Q CB 1.058 29.862 28.738 0.110 0.000 1.220 99 Q HN 0.116 nan 8.270 nan 0.000 0.474 100 S N 2.895 118.620 115.700 0.042 0.000 2.388 100 S HA 0.025 4.495 4.470 -0.000 0.000 0.223 100 S C 0.515 175.124 174.600 0.014 0.000 1.034 100 S CA 0.296 58.513 58.200 0.028 0.000 0.963 100 S CB 0.063 63.276 63.200 0.022 0.000 0.827 100 S HN 0.658 nan 8.310 nan 0.000 0.481 101 N N 2.097 120.804 118.700 0.011 0.000 2.521 101 N HA 0.165 4.905 4.740 -0.000 0.000 0.236 101 N C 0.211 175.713 175.510 -0.012 0.000 1.067 101 N CA 0.024 53.071 53.050 -0.005 0.000 0.939 101 N CB 0.351 38.837 38.487 -0.002 0.000 1.201 101 N HN 0.144 nan 8.380 nan 0.000 0.511 102 K N 2.523 122.904 120.400 -0.032 0.000 2.525 102 K HA 0.084 4.404 4.320 -0.000 0.000 0.192 102 K C 1.182 177.750 176.600 -0.054 0.000 1.029 102 K CA 0.356 56.615 56.287 -0.046 0.000 1.029 102 K CB 0.351 32.810 32.500 -0.068 0.000 0.814 102 K HN 0.503 nan 8.250 nan 0.000 0.503 103 L N 0.524 121.720 121.223 -0.045 0.000 2.217 103 L HA -0.086 4.254 4.340 -0.000 0.000 0.211 103 L C 2.021 178.907 176.870 0.026 0.000 1.107 103 L CA 0.849 55.689 54.840 0.000 0.000 0.783 103 L CB -0.190 41.854 42.059 -0.024 0.000 0.919 103 L HN 0.148 nan 8.230 nan 0.000 0.442 104 I N -0.305 120.259 120.570 -0.010 0.000 2.286 104 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 104 I C 2.719 178.793 176.117 -0.073 0.000 1.104 104 I CA 1.118 62.405 61.300 -0.022 0.000 1.397 104 I CB -0.458 37.539 38.000 -0.005 0.000 1.072 104 I HN 0.153 nan 8.210 nan 0.000 0.417 105 A N 0.421 123.156 122.820 -0.141 0.000 1.969 105 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 105 A C 2.244 179.597 177.584 -0.385 0.000 1.169 105 A CA 1.096 52.865 52.037 -0.447 0.000 0.635 105 A CB -0.826 17.830 19.000 -0.572 0.000 0.810 105 A HN 0.487 nan 8.150 nan 0.000 0.445 106 F N 0.848 120.631 119.950 -0.278 0.000 2.128 106 F HA -0.106 4.421 4.527 -0.000 0.000 0.295 106 F C 2.380 178.097 175.800 -0.138 0.000 1.100 106 F CA 1.758 59.643 58.000 -0.191 0.000 1.260 106 F CB -0.006 38.897 39.000 -0.162 0.000 1.009 106 F HN 0.181 nan 8.300 nan 0.000 0.476 107 S N -0.298 115.250 115.700 -0.254 0.000 2.447 107 S HA -0.187 4.283 4.470 -0.000 0.000 0.233 107 S C 1.374 175.843 174.600 -0.219 0.000 1.006 107 S CA 1.304 59.325 58.200 -0.299 0.000 0.957 107 S CB -0.431 62.695 63.200 -0.124 0.000 0.773 107 S HN 0.512 nan 8.310 nan 0.000 0.507 108 D N 1.382 121.684 120.400 -0.163 0.000 2.149 108 D HA 0.032 4.672 4.640 -0.000 0.000 0.201 108 D C 1.724 177.997 176.300 -0.044 0.000 0.972 108 D CA 0.701 54.662 54.000 -0.065 0.000 0.835 108 D CB -0.098 40.706 40.800 0.007 0.000 0.966 108 D HN 0.270 nan 8.370 nan 0.000 0.476 109 L N -0.171 120.981 121.223 -0.120 0.000 2.156 109 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 109 L C 2.290 179.065 176.870 -0.159 0.000 1.095 109 L CA 0.494 55.285 54.840 -0.082 0.000 0.770 109 L CB -0.167 41.841 42.059 -0.085 0.000 0.914 109 L HN 0.152 nan 8.230 nan 0.000 0.439 110 L N -0.258 120.798 121.223 -0.278 0.000 2.156 110 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 110 L C 3.065 179.845 176.870 -0.150 0.000 1.095 110 L CA 1.402 56.087 54.840 -0.260 0.000 0.770 110 L CB -0.952 40.874 42.059 -0.389 0.000 0.914 110 L HN 0.331 nan 8.230 nan 0.000 0.439 111 E N 0.769 120.896 120.200 -0.121 0.000 2.170 111 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 111 E C 2.116 178.696 176.600 -0.033 0.000 0.981 111 E CA 0.817 57.176 56.400 -0.068 0.000 0.830 111 E CB -0.295 29.372 29.700 -0.055 0.000 0.775 111 E HN 0.460 nan 8.360 nan 0.000 0.470 112 K N -0.934 119.458 120.400 -0.014 0.000 2.296 112 K HA 0.218 4.538 4.320 -0.000 0.000 0.200 112 K C 1.453 178.063 176.600 0.017 0.000 1.048 112 K CA 0.783 57.086 56.287 0.026 0.000 0.966 112 K CB 0.183 32.736 32.500 0.087 0.000 0.754 112 K HN 0.287 nan 8.250 nan 0.000 0.466 113 L N -0.310 120.899 121.223 -0.024 0.000 3.016 113 L HA 0.297 4.636 4.340 -0.000 0.000 0.267 113 L C -0.062 176.784 176.870 -0.041 0.000 1.182 113 L CA -0.360 54.459 54.840 -0.034 0.000 0.997 113 L CB 0.744 42.754 42.059 -0.082 0.000 1.354 113 L HN -0.023 nan 8.230 nan 0.000 0.569 114 A N 1.491 124.285 122.820 -0.044 0.000 2.312 114 A HA -0.243 4.077 4.320 -0.000 0.000 0.286 114 A C -0.188 177.368 177.584 -0.047 0.000 1.425 114 A CA 0.892 52.903 52.037 -0.043 0.000 0.748 114 A CB -1.826 17.158 19.000 -0.027 0.000 1.126 114 A HN 0.460 nan 8.150 nan 0.000 0.368 115 I N -0.259 120.271 120.570 -0.067 0.000 2.545 115 I HA 0.698 4.868 4.170 -0.000 0.000 0.292 115 I C 0.467 176.543 176.117 -0.068 0.000 1.040 115 I CA -0.353 60.911 61.300 -0.060 0.000 1.068 115 I CB 1.833 39.796 38.000 -0.061 0.000 1.251 115 I HN 0.790 nan 8.210 nan 0.000 0.424 116 A N 8.534 131.331 122.820 -0.040 0.000 2.371 116 A HA 0.480 4.799 4.320 -0.000 0.000 0.257 116 A C -1.849 175.731 177.584 -0.007 0.000 1.089 116 A CA -1.173 50.847 52.037 -0.028 0.000 0.794 116 A CB -0.128 18.865 19.000 -0.012 0.000 1.029 116 A HN 0.652 nan 8.150 nan 0.000 0.488 117 P HA -0.197 nan 4.420 nan 0.000 0.220 117 P C 0.938 178.295 177.300 0.093 0.000 1.148 117 P CA 1.474 64.636 63.100 0.103 0.000 0.803 117 P CB 0.102 31.878 31.700 0.127 0.000 0.782 118 E N -0.180 120.049 120.200 0.049 0.000 2.347 118 E HA -0.109 4.241 4.350 -0.000 0.000 0.196 118 E C 0.819 177.441 176.600 0.036 0.000 1.008 118 E CA 0.714 57.136 56.400 0.038 0.000 0.852 118 E CB -0.969 28.744 29.700 0.023 0.000 0.783 118 E HN 0.233 nan 8.360 nan 0.000 0.505 119 N N 1.064 119.784 118.700 0.033 0.000 2.370 119 N HA 0.091 4.831 4.740 -0.000 0.000 0.198 119 N C -0.467 175.067 175.510 0.041 0.000 1.156 119 N CA 0.116 53.182 53.050 0.026 0.000 0.839 119 N CB 1.029 39.522 38.487 0.010 0.000 0.989 119 N HN 0.004 nan 8.380 nan 0.000 0.468 120 V N 0.408 120.366 119.914 0.073 0.000 2.628 120 V HA 0.757 4.877 4.120 -0.000 0.000 0.306 120 V C -0.198 175.960 176.094 0.106 0.000 1.045 120 V CA -1.214 61.153 62.300 0.111 0.000 0.905 120 V CB 1.792 33.744 31.823 0.214 0.000 0.997 120 V HN 0.089 nan 8.190 nan 0.000 0.436 121 A N 3.793 126.675 122.820 0.103 0.000 2.343 121 A HA 0.792 5.112 4.320 -0.000 0.000 0.316 121 A C -1.599 176.065 177.584 0.134 0.000 1.104 121 A CA -0.497 51.599 52.037 0.099 0.000 0.768 121 A CB 1.021 20.054 19.000 0.056 0.000 1.213 121 A HN 0.848 nan 8.150 nan 0.000 0.456 122 Y N 2.200 122.507 120.300 0.013 0.000 2.393 122 Y HA 0.568 5.118 4.550 -0.000 0.000 0.341 122 Y C -0.813 175.106 175.900 0.032 0.000 0.988 122 Y CA -0.585 57.519 58.100 0.006 0.000 1.078 122 Y CB 1.979 40.402 38.460 -0.062 0.000 1.203 122 Y HN 0.469 nan 8.280 nan 0.000 0.453 123 V N 6.248 125.988 119.914 -0.290 0.000 2.357 123 V HA 0.712 4.832 4.120 -0.000 0.000 0.284 123 V C 0.271 176.281 176.094 -0.141 0.000 1.018 123 V CA -0.211 62.025 62.300 -0.106 0.000 0.841 123 V CB 0.758 32.528 31.823 -0.088 0.000 0.991 123 V HN 0.963 nan 8.190 nan 0.000 0.437 124 G N 2.514 111.413 108.800 0.165 0.000 3.013 124 G HA2 0.676 4.636 3.960 -0.000 0.000 0.278 124 G HA3 0.676 4.636 3.960 -0.000 0.000 0.278 124 G C -0.154 174.833 174.900 0.145 0.000 1.353 124 G CA 0.150 45.401 45.100 0.252 0.000 1.043 124 G HN 0.635 nan 8.290 nan 0.000 0.523 125 D N -2.178 118.304 120.400 0.137 0.000 2.345 125 D HA 0.099 4.739 4.640 -0.000 0.000 0.290 125 D C -0.597 175.763 176.300 0.100 0.000 1.107 125 D CA 0.096 54.153 54.000 0.095 0.000 0.836 125 D CB 0.961 41.801 40.800 0.067 0.000 1.406 125 D HN 0.258 nan 8.370 nan 0.000 0.532 126 D N -0.003 120.456 120.400 0.098 0.000 2.592 126 D HA 0.345 4.985 4.640 -0.000 0.000 0.263 126 D C 1.392 177.714 176.300 0.036 0.000 1.132 126 D CA -0.635 53.395 54.000 0.051 0.000 0.996 126 D CB 2.405 43.215 40.800 0.017 0.000 1.442 126 D HN -0.154 nan 8.370 nan 0.000 0.486 127 L N 0.939 122.130 121.223 -0.053 0.000 2.191 127 L HA -0.078 4.262 4.340 -0.000 0.000 0.212 127 L C 2.338 179.233 176.870 0.043 0.000 1.103 127 L CA 0.575 55.400 54.840 -0.025 0.000 0.769 127 L CB -0.210 41.775 42.059 -0.123 0.000 0.908 127 L HN 0.413 nan 8.230 nan 0.000 0.438 128 I N -0.083 120.497 120.570 0.017 0.000 2.756 128 I HA -0.255 3.914 4.170 -0.000 0.000 0.262 128 I C 1.785 177.909 176.117 0.011 0.000 1.225 128 I CA 1.482 62.792 61.300 0.017 0.000 1.472 128 I CB -0.278 37.730 38.000 0.012 0.000 1.094 128 I HN 0.233 nan 8.210 nan 0.000 0.454 129 D N -0.760 119.669 120.400 0.048 0.000 2.305 129 D HA -0.174 4.466 4.640 -0.000 0.000 0.206 129 D C 1.757 177.997 176.300 -0.100 0.000 0.974 129 D CA 0.424 54.419 54.000 -0.009 0.000 0.871 129 D CB -0.316 40.606 40.800 0.204 0.000 0.947 129 D HN 0.582 nan 8.370 nan 0.000 0.516 130 W N 2.421 123.629 121.300 -0.152 0.000 2.358 130 W HA -0.110 4.550 4.660 -0.000 0.000 0.303 130 W C -1.279 175.117 176.519 -0.205 0.000 1.208 130 W CA 0.847 58.101 57.345 -0.152 0.000 1.274 130 W CB -0.949 28.457 29.460 -0.089 0.000 1.138 130 W HN -0.003 nan 8.180 nan 0.000 0.515 131 P HA -0.230 nan 4.420 nan 0.000 0.217 131 P C 1.742 178.673 177.300 -0.615 0.000 1.151 131 P CA 2.267 65.084 63.100 -0.471 0.000 0.849 131 P CB -0.278 31.270 31.700 -0.253 0.000 0.787 132 V N -1.548 117.958 119.914 -0.680 0.000 2.407 132 V HA -0.162 3.958 4.120 -0.000 0.000 0.245 132 V C 2.356 177.911 176.094 -0.899 0.000 1.041 132 V CA 1.615 63.348 62.300 -0.945 0.000 1.040 132 V CB -1.135 30.011 31.823 -1.129 0.000 0.671 132 V HN 0.078 nan 8.190 nan 0.000 0.455 133 M N -0.248 118.899 119.600 -0.755 0.000 2.279 133 M HA -0.187 4.293 4.480 -0.000 0.000 0.264 133 M C 2.175 178.079 176.300 -0.661 0.000 1.062 133 M CA 1.582 56.589 55.300 -0.489 0.000 1.099 133 M CB -0.361 32.183 32.600 -0.093 0.000 1.394 133 M HN 0.393 nan 8.290 nan 0.000 0.426 134 E N 0.711 120.243 120.200 -1.113 0.000 2.152 134 E HA -0.159 4.190 4.350 -0.000 0.000 0.192 134 E C 1.428 177.736 176.600 -0.487 0.000 0.983 134 E CA 0.969 56.747 56.400 -1.036 0.000 0.818 134 E CB 0.263 29.255 29.700 -1.180 0.000 0.758 134 E HN 0.469 nan 8.360 nan 0.000 0.467 135 K N 0.304 120.437 120.400 -0.446 0.000 2.361 135 K HA 0.073 4.393 4.320 -0.000 0.000 0.194 135 K C 0.690 177.215 176.600 -0.125 0.000 1.032 135 K CA 0.093 56.238 56.287 -0.237 0.000 1.048 135 K CB 1.099 33.491 32.500 -0.180 0.000 0.842 135 K HN 0.018 nan 8.250 nan 0.000 0.526 136 V N -2.083 117.719 119.914 -0.188 0.000 3.214 136 V HA 0.318 4.438 4.120 -0.000 0.000 0.306 136 V C 1.373 177.465 176.094 -0.003 0.000 1.078 136 V CA -0.160 62.115 62.300 -0.040 0.000 1.077 136 V CB 1.043 32.840 31.823 -0.043 0.000 1.121 136 V HN 0.158 nan 8.190 nan 0.000 0.468 137 G N 0.736 109.559 108.800 0.038 0.000 2.394 137 G HA2 0.043 4.003 3.960 -0.000 0.000 0.215 137 G HA3 0.043 4.003 3.960 -0.000 0.000 0.215 137 G C 0.353 175.277 174.900 0.040 0.000 1.165 137 G CA 0.883 46.004 45.100 0.035 0.000 0.784 137 G HN 0.740 nan 8.290 nan 0.000 0.535 138 L N 2.002 123.256 121.223 0.052 0.000 2.401 138 L HA 0.504 4.844 4.340 -0.000 0.000 0.263 138 L C 0.028 176.957 176.870 0.098 0.000 1.004 138 L CA -0.772 54.109 54.840 0.068 0.000 0.881 138 L CB 1.673 43.762 42.059 0.049 0.000 1.219 138 L HN 0.067 nan 8.230 nan 0.000 0.441 139 S N 3.630 119.401 115.700 0.117 0.000 2.489 139 S HA 0.762 5.232 4.470 -0.000 0.000 0.277 139 S C -0.293 174.425 174.600 0.197 0.000 1.230 139 S CA -0.649 57.648 58.200 0.162 0.000 1.053 139 S CB 1.330 64.641 63.200 0.186 0.000 0.955 139 S HN 0.347 nan 8.310 nan 0.000 0.488 140 V N 2.262 122.300 119.914 0.207 0.000 2.540 140 V HA 0.801 4.921 4.120 -0.000 0.000 0.302 140 V C 0.153 176.342 176.094 0.158 0.000 1.035 140 V CA -0.737 61.682 62.300 0.198 0.000 0.873 140 V CB 1.340 33.279 31.823 0.193 0.000 0.992 140 V HN 1.181 nan 8.190 nan 0.000 0.428 141 A N 4.096 126.973 122.820 0.095 0.000 2.342 141 A HA 0.866 5.186 4.320 -0.000 0.000 0.323 141 A C -0.175 177.405 177.584 -0.006 0.000 1.125 141 A CA -0.606 51.464 52.037 0.056 0.000 0.785 141 A CB 1.587 20.608 19.000 0.035 0.000 1.221 141 A HN 1.343 nan 8.150 nan 0.000 0.463 142 V N 0.389 120.306 119.914 0.005 0.000 3.185 142 V HA 0.515 4.635 4.120 -0.000 0.000 0.305 142 V C 1.473 177.540 176.094 -0.046 0.000 1.090 142 V CA 0.310 62.597 62.300 -0.021 0.000 1.107 142 V CB 0.235 32.057 31.823 -0.001 0.000 1.061 142 V HN 1.463 nan 8.190 nan 0.000 0.480 143 A N 2.116 124.902 122.820 -0.057 0.000 1.892 143 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 143 A C 1.475 179.033 177.584 -0.044 0.000 1.188 143 A CA 1.952 53.953 52.037 -0.061 0.000 0.631 143 A CB -0.886 18.085 19.000 -0.048 0.000 0.822 143 A HN 1.178 nan 8.150 nan 0.000 0.447 144 D N -0.473 119.911 120.400 -0.027 0.000 2.587 144 D HA 0.496 5.136 4.640 -0.000 0.000 0.233 144 D C 0.379 176.673 176.300 -0.010 0.000 1.213 144 D CA 0.302 54.289 54.000 -0.023 0.000 0.827 144 D CB -0.665 40.125 40.800 -0.016 0.000 1.006 144 D HN 0.408 nan 8.370 nan 0.000 0.490 145 A N 0.392 123.209 122.820 -0.005 0.000 2.327 145 A HA 0.120 4.440 4.320 -0.000 0.000 0.255 145 A C 0.405 178.008 177.584 0.031 0.000 1.099 145 A CA -0.436 51.618 52.037 0.028 0.000 0.801 145 A CB 0.003 19.023 19.000 0.034 0.000 1.062 145 A HN 0.517 nan 8.150 nan 0.000 0.496 146 H N 0.955 120.014 119.070 -0.018 0.000 3.034 146 H HA 0.016 4.572 4.556 -0.000 0.000 0.324 146 H C -1.601 173.700 175.328 -0.044 0.000 1.015 146 H CA -0.756 55.275 56.048 -0.028 0.000 1.429 146 H CB 0.745 30.493 29.762 -0.023 0.000 1.429 146 H HN 0.236 nan 8.280 nan 0.000 0.585 147 P HA -0.185 nan 4.420 nan 0.000 0.217 147 P C 1.632 178.846 177.300 -0.144 0.000 1.151 147 P CA 1.233 64.165 63.100 -0.280 0.000 0.849 147 P CB 0.164 31.655 31.700 -0.349 0.000 0.787 148 L N -2.362 118.844 121.223 -0.027 0.000 2.395 148 L HA -0.042 4.298 4.340 -0.000 0.000 0.218 148 L C 2.141 178.989 176.870 -0.038 0.000 1.130 148 L CA 0.416 55.279 54.840 0.037 0.000 0.826 148 L CB -0.422 41.724 42.059 0.143 0.000 0.941 148 L HN 0.004 nan 8.230 nan 0.000 0.451 149 L N -0.465 120.768 121.223 0.017 0.000 2.249 149 L HA 0.010 4.350 4.340 -0.000 0.000 0.207 149 L C 2.177 178.993 176.870 -0.089 0.000 1.090 149 L CA 1.173 55.972 54.840 -0.069 0.000 0.802 149 L CB -0.016 42.062 42.059 0.031 0.000 0.947 149 L HN 0.048 nan 8.230 nan 0.000 0.453 150 I N 1.093 121.625 120.570 -0.063 0.000 2.118 150 I HA -0.237 3.933 4.170 -0.000 0.000 0.241 150 I C -0.371 175.695 176.117 -0.084 0.000 1.070 150 I CA 1.605 62.864 61.300 -0.068 0.000 1.327 150 I CB -1.597 36.359 38.000 -0.073 0.000 1.034 150 I HN 0.303 nan 8.210 nan 0.000 0.405 151 P HA -0.054 nan 4.420 nan 0.000 0.241 151 P C 1.258 178.486 177.300 -0.120 0.000 1.191 151 P CA 1.101 64.143 63.100 -0.097 0.000 0.771 151 P CB -0.071 31.572 31.700 -0.095 0.000 0.929 152 R N -0.107 120.270 120.500 -0.205 0.000 2.161 152 R HA 0.206 4.546 4.340 -0.000 0.000 0.213 152 R C 1.223 177.494 176.300 -0.048 0.000 1.055 152 R CA 0.270 56.177 56.100 -0.323 0.000 0.996 152 R CB -0.252 29.488 30.300 -0.932 0.000 0.901 152 R HN 0.134 nan 8.270 nan 0.000 0.456 153 A N 1.221 124.059 122.820 0.030 0.000 2.351 153 A HA 0.050 4.370 4.320 -0.000 0.000 0.257 153 A C 0.252 177.913 177.584 0.129 0.000 1.087 153 A CA -0.435 51.695 52.037 0.154 0.000 0.798 153 A CB 0.413 19.489 19.000 0.128 0.000 1.033 153 A HN 0.058 nan 8.150 nan 0.000 0.488 154 D N -1.042 119.457 120.400 0.166 0.000 2.178 154 D HA -0.035 4.605 4.640 -0.000 0.000 0.202 154 D C -0.246 176.173 176.300 0.198 0.000 0.974 154 D CA 2.024 56.117 54.000 0.155 0.000 0.841 154 D CB 0.008 40.895 40.800 0.146 0.000 0.953 154 D HN 0.535 nan 8.370 nan 0.000 0.478 155 Y N -0.038 120.292 120.300 0.049 0.000 2.470 155 Y HA 0.383 4.933 4.550 0.000 0.000 0.341 155 Y C -1.468 174.446 175.900 0.025 0.000 1.021 155 Y CA -0.959 57.159 58.100 0.031 0.000 1.025 155 Y CB 1.578 40.053 38.460 0.025 0.000 1.266 155 Y HN -0.391 nan 8.280 nan 0.000 0.448 156 V N 5.147 124.632 119.914 -0.715 0.000 2.417 156 V HA 0.374 4.494 4.120 -0.000 0.000 0.291 156 V C 0.030 175.551 176.094 -0.955 0.000 1.024 156 V CA -0.575 61.370 62.300 -0.593 0.000 0.861 156 V CB 1.502 33.143 31.823 -0.304 0.000 0.985 156 V HN 0.894 nan 8.190 nan 0.000 0.436 157 T N 2.370 116.597 114.554 -0.545 0.000 2.898 157 T HA 0.285 4.635 4.350 -0.000 0.000 0.301 157 T C 0.938 175.518 174.700 -0.199 0.000 1.049 157 T CA -0.254 61.658 62.100 -0.313 0.000 1.095 157 T CB 1.215 70.026 68.868 -0.095 0.000 0.976 157 T HN 0.521 nan 8.240 nan 0.000 0.539 158 R N 0.564 121.004 120.500 -0.101 0.000 2.100 158 R HA 0.297 4.637 4.340 -0.000 0.000 0.220 158 R C 0.598 176.897 176.300 -0.002 0.000 1.091 158 R CA 0.483 56.570 56.100 -0.021 0.000 0.986 158 R CB -0.098 30.251 30.300 0.082 0.000 0.888 158 R HN 0.600 nan 8.270 nan 0.000 0.444 159 I N 1.221 121.783 120.570 -0.014 0.000 2.428 159 I HA 0.242 4.412 4.170 -0.000 0.000 0.289 159 I C 0.718 176.830 176.117 -0.009 0.000 1.019 159 I CA -1.153 60.154 61.300 0.012 0.000 1.351 159 I CB 0.668 38.686 38.000 0.029 0.000 1.412 159 I HN 0.100 nan 8.210 nan 0.000 0.513 160 A N 4.731 127.554 122.820 0.005 0.000 2.366 160 A HA 0.506 4.826 4.320 -0.000 0.000 0.250 160 A C 0.815 178.402 177.584 0.005 0.000 1.099 160 A CA -0.010 52.027 52.037 0.000 0.000 0.794 160 A CB -0.187 18.816 19.000 0.004 0.000 1.056 160 A HN 0.900 nan 8.150 nan 0.000 0.499 161 G N -1.230 107.572 108.800 0.004 0.000 2.365 161 G HA2 0.515 4.475 3.960 -0.000 0.000 0.249 161 G HA3 0.515 4.475 3.960 -0.000 0.000 0.249 161 G C 1.137 176.046 174.900 0.014 0.000 1.288 161 G CA 0.521 45.627 45.100 0.010 0.000 0.887 161 G HN 2.297 nan 8.290 nan 0.000 0.524 162 G N 1.865 110.680 108.800 0.025 0.000 2.153 162 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.252 162 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.252 162 G C 1.147 176.071 174.900 0.039 0.000 0.994 162 G CA 0.502 45.620 45.100 0.030 0.000 0.698 162 G HN 0.698 nan 8.290 nan 0.000 0.521 163 R N -0.721 119.803 120.500 0.041 0.000 2.509 163 R HA 0.385 4.725 4.340 -0.000 0.000 0.297 163 R C 1.531 177.868 176.300 0.062 0.000 0.951 163 R CA 0.968 57.097 56.100 0.047 0.000 1.103 163 R CB 0.934 31.257 30.300 0.038 0.000 1.283 163 R HN 1.291 nan 8.270 nan 0.000 0.534 164 G N 0.082 108.918 108.800 0.060 0.000 2.161 164 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.140 164 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.140 164 G C 0.733 175.644 174.900 0.018 0.000 1.040 164 G CA 0.114 45.256 45.100 0.070 0.000 0.735 164 G HN 0.258 nan 8.290 nan 0.000 0.496 165 A N -0.172 122.649 122.820 0.001 0.000 1.929 165 A HA 0.351 4.671 4.320 -0.000 0.000 0.216 165 A C 2.494 180.061 177.584 -0.028 0.000 1.176 165 A CA 2.378 54.394 52.037 -0.035 0.000 0.628 165 A CB -0.298 18.694 19.000 -0.014 0.000 0.816 165 A HN 0.989 nan 8.150 nan 0.000 0.444 166 V N 0.181 120.100 119.914 0.008 0.000 2.307 166 V HA -0.232 3.888 4.120 -0.000 0.000 0.245 166 V C 2.646 178.752 176.094 0.019 0.000 1.045 166 V CA 2.290 64.599 62.300 0.016 0.000 1.024 166 V CB -0.825 31.021 31.823 0.038 0.000 0.651 166 V HN 0.644 nan 8.190 nan 0.000 0.449 167 R N 0.848 121.374 120.500 0.044 0.000 2.091 167 R HA -0.223 4.117 4.340 -0.000 0.000 0.238 167 R C 2.220 178.546 176.300 0.043 0.000 1.136 167 R CA 2.260 58.411 56.100 0.086 0.000 0.959 167 R CB -0.673 29.713 30.300 0.144 0.000 0.856 167 R HN 0.661 nan 8.270 nan 0.000 0.437 168 E N -0.723 119.400 120.200 -0.128 0.000 2.085 168 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 168 E C 1.695 178.192 176.600 -0.171 0.000 0.994 168 E CA 1.754 57.889 56.400 -0.442 0.000 0.801 168 E CB 0.068 29.334 29.700 -0.724 0.000 0.743 168 E HN 0.253 nan 8.360 nan 0.000 0.453 169 V N 0.353 120.222 119.914 -0.076 0.000 2.379 169 V HA -0.297 3.823 4.120 -0.000 0.000 0.245 169 V C 2.562 178.641 176.094 -0.026 0.000 1.044 169 V CA 1.516 63.790 62.300 -0.044 0.000 1.036 169 V CB -0.522 31.298 31.823 -0.005 0.000 0.664 169 V HN 0.525 nan 8.190 nan 0.000 0.453 170 C N 0.388 119.691 119.300 0.004 0.000 2.413 170 C HA -0.189 4.271 4.460 -0.000 0.000 0.276 170 C C 2.575 177.590 174.990 0.042 0.000 1.236 170 C CA 1.132 60.164 59.018 0.025 0.000 1.735 170 C CB -1.078 26.689 27.740 0.045 0.000 2.031 170 C HN 0.596 nan 8.230 nan 0.000 0.474 171 D N 0.366 120.814 120.400 0.080 0.000 2.144 171 D HA -0.103 4.537 4.640 -0.000 0.000 0.199 171 D C 1.894 178.236 176.300 0.070 0.000 0.984 171 D CA 0.877 54.948 54.000 0.118 0.000 0.834 171 D CB -0.520 40.428 40.800 0.247 0.000 0.955 171 D HN 0.352 nan 8.370 nan 0.000 0.465 172 L N 0.582 121.816 121.223 0.019 0.000 2.056 172 L HA -0.075 4.265 4.340 -0.000 0.000 0.207 172 L C 2.168 179.010 176.870 -0.046 0.000 1.078 172 L CA 1.297 56.110 54.840 -0.046 0.000 0.749 172 L CB -0.473 41.480 42.059 -0.177 0.000 0.901 172 L HN -0.010 nan 8.230 nan 0.000 0.433 173 L N -1.357 119.844 121.223 -0.036 0.000 2.046 173 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 173 L C 2.476 179.341 176.870 -0.008 0.000 1.077 173 L CA 1.176 56.001 54.840 -0.024 0.000 0.747 173 L CB -0.613 41.436 42.059 -0.017 0.000 0.896 173 L HN 0.282 nan 8.230 nan 0.000 0.432 174 L N -0.788 120.438 121.223 0.006 0.000 2.093 174 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 174 L C 2.493 179.372 176.870 0.014 0.000 1.085 174 L CA 0.618 55.466 54.840 0.014 0.000 0.755 174 L CB -0.341 41.734 42.059 0.027 0.000 0.904 174 L HN 0.233 nan 8.230 nan 0.000 0.435 175 L N -0.011 121.222 121.223 0.017 0.000 2.109 175 L HA -0.060 4.280 4.340 -0.000 0.000 0.207 175 L C 2.588 179.460 176.870 0.005 0.000 1.086 175 L CA 1.820 56.670 54.840 0.016 0.000 0.760 175 L CB -0.590 41.483 42.059 0.023 0.000 0.910 175 L HN 0.124 nan 8.230 nan 0.000 0.437 176 A N -1.229 121.587 122.820 -0.006 0.000 1.969 176 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 176 A C 2.106 179.688 177.584 -0.004 0.000 1.169 176 A CA 1.612 53.643 52.037 -0.010 0.000 0.635 176 A CB -0.434 18.553 19.000 -0.022 0.000 0.810 176 A HN 0.649 nan 8.150 nan 0.000 0.445 177 Q N -1.480 118.318 119.800 -0.002 0.000 2.360 177 Q HA 0.289 4.629 4.340 -0.000 0.000 0.202 177 Q C 0.797 176.799 176.000 0.002 0.000 0.915 177 Q CA 0.246 56.048 55.803 -0.000 0.000 0.943 177 Q CB 0.253 28.991 28.738 -0.001 0.000 1.064 177 Q HN 0.816 nan 8.270 nan 0.000 0.511 178 G N 1.983 110.786 108.800 0.005 0.000 2.272 178 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.280 178 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.280 178 G C 0.257 175.162 174.900 0.008 0.000 1.067 178 G CA 0.499 45.603 45.100 0.007 0.000 0.902 178 G HN 0.327 nan 8.290 nan 0.000 0.500 179 K N -1.228 119.177 120.400 0.010 0.000 2.483 179 K HA 0.359 4.678 4.320 -0.000 0.000 0.206 179 K C 1.892 178.502 176.600 0.017 0.000 1.086 179 K CA -0.302 55.991 56.287 0.010 0.000 1.052 179 K CB 0.488 32.990 32.500 0.005 0.000 0.904 179 K HN 0.241 nan 8.250 nan 0.000 0.557 180 L N 1.421 122.658 121.223 0.024 0.000 2.131 180 L HA -0.038 4.302 4.340 -0.000 0.000 0.206 180 L C 1.061 177.954 176.870 0.040 0.000 1.087 180 L CA 1.934 56.796 54.840 0.038 0.000 0.767 180 L CB 0.073 42.157 42.059 0.042 0.000 0.917 180 L HN 0.052 nan 8.230 nan 0.000 0.441 181 D N -0.429 119.988 120.400 0.029 0.000 2.178 181 D HA -0.120 4.520 4.640 -0.000 0.000 0.202 181 D C 1.704 178.020 176.300 0.027 0.000 0.974 181 D CA 0.925 54.941 54.000 0.027 0.000 0.841 181 D CB 0.043 40.854 40.800 0.019 0.000 0.953 181 D HN 0.386 nan 8.370 nan 0.000 0.478 182 E N 0.135 120.348 120.200 0.021 0.000 2.474 182 E HA 0.211 4.561 4.350 -0.000 0.000 0.195 182 E C 0.446 177.054 176.600 0.014 0.000 1.039 182 E CA -0.079 56.330 56.400 0.016 0.000 0.881 182 E CB 0.109 29.814 29.700 0.009 0.000 0.970 182 E HN 0.097 nan 8.360 nan 0.000 0.486 183 A N 2.264 125.096 122.820 0.021 0.000 2.524 183 A HA 0.130 4.450 4.320 -0.000 0.000 0.250 183 A C 0.218 177.802 177.584 0.000 0.000 1.078 183 A CA 0.320 52.361 52.037 0.006 0.000 0.761 183 A CB 0.191 19.207 19.000 0.026 0.000 1.012 183 A HN -0.172 nan 8.150 nan 0.000 0.500 184 K N 2.173 122.538 120.400 -0.057 0.000 2.502 184 K HA 0.592 4.912 4.320 -0.000 0.000 0.254 184 K C 0.062 176.527 176.600 -0.225 0.000 0.947 184 K CA -0.042 56.196 56.287 -0.082 0.000 0.834 184 K CB 2.049 34.528 32.500 -0.035 0.000 1.112 184 K HN 0.897 nan 8.250 nan 0.000 0.427 185 G N 1.521 110.048 108.800 -0.456 0.000 3.022 185 G HA2 0.582 4.542 3.960 -0.000 0.000 0.284 185 G HA3 0.582 4.542 3.960 -0.000 0.000 0.284 185 G C -1.413 173.253 174.900 -0.390 0.000 1.375 185 G CA -0.442 44.269 45.100 -0.649 0.000 0.902 185 G HN 0.314 nan 8.290 nan 0.000 0.538 186 Q N -0.445 119.221 119.800 -0.223 0.000 2.337 186 Q HA 0.540 4.879 4.340 -0.000 0.000 0.270 186 Q C -0.247 175.910 176.000 0.261 0.000 1.043 186 Q CA -0.564 55.290 55.803 0.086 0.000 0.794 186 Q CB 2.154 30.909 28.738 0.028 0.000 1.281 186 Q HN 0.461 nan 8.270 nan 0.000 0.446 187 S N 3.509 119.415 115.700 0.344 0.000 3.829 187 S HA 0.315 4.785 4.470 -0.000 0.000 0.250 187 S C -0.090 174.586 174.600 0.126 0.000 1.263 187 S CA -0.261 58.083 58.200 0.240 0.000 0.955 187 S CB -1.204 62.062 63.200 0.111 0.000 1.611 187 S HN 0.507 nan 8.310 nan 0.000 0.483 188 I N 0.000 120.636 120.570 0.109 0.000 2.984 188 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 188 I CA 0.000 61.335 61.300 0.059 0.000 1.566 188 I CB 0.000 38.018 38.000 0.030 0.000 1.214 188 I HN 0.000 nan 8.210 nan 0.000 0.494