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 1wuq_1_B DATA FIRST_RESID 33 DATA SEQUENCE VDLERLQALA AEWLQVIGED PGREGLLKTP ERVAKAWAFL TRGYRQRLEE DATA SEQUENCE VVGGAVFPAE GSEMVVVKGV EFYSMCEHHL LPFFGKVHIG YIPDGKILGL DATA SEQUENCE SKFARIVDMF ARRLQVQERL AVQIAEAIQE VLEPQGVGVV VEGVHLCMMM DATA SEQUENCE RGVEKQHSRT VTSAMLGVFR ENQKTREEFL SHLR 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 33 V HA 0.000 nan 4.120 nan 0.000 0.244 33 V C 0.000 176.108 176.094 0.023 0.000 1.182 33 V CA 0.000 62.317 62.300 0.028 0.000 1.235 33 V CB 0.000 31.854 31.823 0.052 0.000 1.184 34 D N 5.893 126.301 120.400 0.014 0.000 2.470 34 D HA 0.260 4.905 4.640 0.008 0.000 0.226 34 D C 1.293 177.601 176.300 0.014 0.000 1.196 34 D CA 0.039 54.045 54.000 0.010 0.000 0.979 34 D CB 0.794 41.594 40.800 0.001 0.000 1.059 34 D HN 0.617 nan 8.370 nan 0.000 0.515 35 L N 2.416 123.652 121.223 0.021 0.000 2.079 35 L HA -0.164 4.180 4.340 0.008 0.000 0.210 35 L C 2.156 179.036 176.870 0.017 0.000 1.081 35 L CA 0.818 55.674 54.840 0.026 0.000 0.752 35 L CB -0.159 41.918 42.059 0.030 0.000 0.896 35 L HN 0.295 nan 8.230 nan 0.000 0.433 36 E N 0.076 120.283 120.200 0.012 0.000 2.077 36 E HA -0.233 4.121 4.350 0.008 0.000 0.193 36 E C 2.204 178.808 176.600 0.006 0.000 0.989 36 E CA 1.010 57.415 56.400 0.009 0.000 0.800 36 E CB -0.265 29.439 29.700 0.007 0.000 0.746 36 E HN 0.257 nan 8.360 nan 0.000 0.452 37 R N 1.039 121.540 120.500 0.002 0.000 2.092 37 R HA 0.010 4.355 4.340 0.008 0.000 0.231 37 R C 2.426 178.718 176.300 -0.012 0.000 1.119 37 R CA 0.780 56.877 56.100 -0.004 0.000 0.970 37 R CB -0.643 29.652 30.300 -0.008 0.000 0.864 37 R HN 0.160 nan 8.270 nan 0.000 0.440 38 L N 0.124 121.338 121.223 -0.015 0.000 2.046 38 L HA -0.205 4.139 4.340 0.008 0.000 0.208 38 L C 2.473 179.329 176.870 -0.024 0.000 1.077 38 L CA 1.633 56.452 54.840 -0.035 0.000 0.747 38 L CB -0.489 41.558 42.059 -0.019 0.000 0.896 38 L HN 0.336 nan 8.230 nan 0.000 0.432 39 Q N -0.368 119.432 119.800 -0.000 0.000 2.084 39 Q HA -0.211 4.134 4.340 0.008 0.000 0.202 39 Q C 2.410 178.420 176.000 0.016 0.000 0.978 39 Q CA 1.631 57.441 55.803 0.011 0.000 0.844 39 Q CB -0.250 28.498 28.738 0.016 0.000 0.898 39 Q HN 0.569 nan 8.270 nan 0.000 0.426 40 A N 0.950 123.777 122.820 0.013 0.000 1.877 40 A HA -0.150 4.174 4.320 0.008 0.000 0.216 40 A C 2.086 179.689 177.584 0.032 0.000 1.186 40 A CA 1.078 53.127 52.037 0.020 0.000 0.620 40 A CB -0.678 18.331 19.000 0.014 0.000 0.822 40 A HN 0.275 nan 8.150 nan 0.000 0.443 41 L N -0.773 120.461 121.223 0.019 0.000 2.083 41 L HA -0.192 4.153 4.340 0.008 0.000 0.209 41 L C 3.063 179.980 176.870 0.079 0.000 1.083 41 L CA 1.078 55.940 54.840 0.037 0.000 0.752 41 L CB -0.558 41.490 42.059 -0.019 0.000 0.899 41 L HN 0.439 nan 8.230 nan 0.000 0.433 42 A N -0.025 122.811 122.820 0.026 0.000 1.930 42 A HA -0.095 4.229 4.320 0.008 0.000 0.217 42 A C 2.531 180.195 177.584 0.133 0.000 1.175 42 A CA 1.540 53.605 52.037 0.048 0.000 0.627 42 A CB -0.586 18.408 19.000 -0.010 0.000 0.815 42 A HN 0.386 nan 8.150 nan 0.000 0.443 43 A N -0.454 122.421 122.820 0.090 0.000 1.930 43 A HA -0.154 4.171 4.320 0.008 0.000 0.217 43 A C 2.010 179.652 177.584 0.097 0.000 1.175 43 A CA 1.700 53.787 52.037 0.083 0.000 0.627 43 A CB -0.450 18.581 19.000 0.052 0.000 0.815 43 A HN 0.637 nan 8.150 nan 0.000 0.443 44 E N -1.284 118.979 120.200 0.105 0.000 2.152 44 E HA -0.166 4.189 4.350 0.008 0.000 0.192 44 E C 1.813 178.483 176.600 0.118 0.000 0.983 44 E CA 0.580 57.033 56.400 0.088 0.000 0.818 44 E CB -0.214 29.530 29.700 0.074 0.000 0.758 44 E HN 0.813 nan 8.360 nan 0.000 0.467 45 W N 1.236 122.527 121.300 -0.015 0.000 2.355 45 W HA -0.209 4.455 4.660 0.007 0.000 0.309 45 W C 1.626 178.145 176.519 -0.001 0.000 1.206 45 W CA 1.085 58.423 57.345 -0.013 0.000 1.284 45 W CB -0.280 29.167 29.460 -0.022 0.000 1.145 45 W HN 0.125 nan 8.180 nan 0.000 0.502 46 L N 0.474 121.834 121.223 0.228 0.000 2.042 46 L HA -0.297 4.048 4.340 0.008 0.000 0.210 46 L C 2.746 179.631 176.870 0.025 0.000 1.076 46 L CA 1.578 56.494 54.840 0.126 0.000 0.749 46 L CB -1.023 41.107 42.059 0.119 0.000 0.893 46 L HN 0.051 nan 8.230 nan 0.000 0.432 47 Q N -0.541 119.268 119.800 0.015 0.000 2.050 47 Q HA -0.168 4.176 4.340 0.008 0.000 0.202 47 Q C 2.366 178.328 176.000 -0.063 0.000 0.980 47 Q CA 1.561 57.354 55.803 -0.016 0.000 0.840 47 Q CB -0.269 28.466 28.738 -0.006 0.000 0.898 47 Q HN 0.368 nan 8.270 nan 0.000 0.424 48 V N 2.140 121.987 119.914 -0.113 0.000 2.407 48 V HA -0.238 3.886 4.120 0.008 0.000 0.248 48 V C 2.256 178.221 176.094 -0.215 0.000 1.055 48 V CA 1.804 63.996 62.300 -0.179 0.000 1.049 48 V CB -0.826 30.844 31.823 -0.256 0.000 0.662 48 V HN 0.474 nan 8.190 nan 0.000 0.455 49 I N -1.390 119.028 120.570 -0.252 0.000 3.291 49 I HA 0.346 4.521 4.170 0.008 0.000 0.279 49 I C 1.508 177.568 176.117 -0.095 0.000 1.294 49 I CA 1.073 62.251 61.300 -0.202 0.000 1.428 49 I CB -0.398 37.483 38.000 -0.199 0.000 1.070 49 I HN 0.353 nan 8.210 nan 0.000 0.478 50 G N 0.488 109.245 108.800 -0.072 0.000 2.184 50 G HA2 -0.174 3.791 3.960 0.008 0.000 0.206 50 G HA3 -0.174 3.791 3.960 0.008 0.000 0.206 50 G C 0.027 174.917 174.900 -0.017 0.000 0.995 50 G CA -0.273 44.804 45.100 -0.039 0.000 0.651 50 G HN 0.393 nan 8.290 nan 0.000 0.511 51 E N 0.322 120.517 120.200 -0.007 0.000 2.292 51 E HA 0.464 4.819 4.350 0.008 0.000 0.258 51 E C -0.869 175.738 176.600 0.013 0.000 1.115 51 E CA -0.477 55.930 56.400 0.012 0.000 0.929 51 E CB 1.209 30.928 29.700 0.032 0.000 1.161 51 E HN 0.158 nan 8.360 nan 0.000 0.453 52 D N 0.884 121.294 120.400 0.017 0.000 2.427 52 D HA 0.241 4.886 4.640 0.008 0.000 0.226 52 D C -2.053 174.261 176.300 0.023 0.000 1.076 52 D CA -2.231 51.779 54.000 0.016 0.000 0.849 52 D CB 1.329 42.136 40.800 0.012 0.000 1.052 52 D HN -0.075 nan 8.370 nan 0.000 0.515 53 P HA 0.033 nan 4.420 nan 0.000 0.225 53 P C 1.203 178.518 177.300 0.024 0.000 1.148 53 P CA 0.644 63.762 63.100 0.031 0.000 0.779 53 P CB 0.377 32.096 31.700 0.032 0.000 0.780 54 G N -0.961 107.849 108.800 0.018 0.000 2.712 54 G HA2 -0.074 3.890 3.960 0.008 0.000 0.212 54 G HA3 -0.074 3.890 3.960 0.008 0.000 0.212 54 G C 0.746 175.654 174.900 0.014 0.000 1.142 54 G CA -0.200 44.908 45.100 0.014 0.000 0.789 54 G HN 0.204 nan 8.290 nan 0.000 0.535 55 R N 0.562 121.071 120.500 0.015 0.000 2.638 55 R HA 0.014 4.359 4.340 0.008 0.000 0.268 55 R C 1.341 177.649 176.300 0.014 0.000 1.006 55 R CA 0.146 56.255 56.100 0.014 0.000 1.088 55 R CB 0.576 30.886 30.300 0.017 0.000 0.950 55 R HN 0.392 nan 8.270 nan 0.000 0.419 56 E N 2.059 122.266 120.200 0.011 0.000 2.085 56 E HA -0.174 4.180 4.350 0.008 0.000 0.194 56 E C 1.669 178.275 176.600 0.010 0.000 0.994 56 E CA 1.616 58.022 56.400 0.009 0.000 0.801 56 E CB -0.110 29.594 29.700 0.006 0.000 0.743 56 E HN 0.863 nan 8.360 nan 0.000 0.453 57 G N 0.145 108.952 108.800 0.012 0.000 2.534 57 G HA2 -0.099 3.865 3.960 0.008 0.000 0.217 57 G HA3 -0.099 3.865 3.960 0.008 0.000 0.217 57 G C 1.331 176.242 174.900 0.018 0.000 1.128 57 G CA 0.159 45.267 45.100 0.013 0.000 0.784 57 G HN 0.206 nan 8.290 nan 0.000 0.542 58 L N -0.120 121.117 121.223 0.022 0.000 2.664 58 L HA 0.336 4.681 4.340 0.008 0.000 0.233 58 L C 2.312 179.198 176.870 0.027 0.000 1.113 58 L CA -0.195 54.663 54.840 0.030 0.000 0.896 58 L CB 0.073 42.155 42.059 0.037 0.000 1.163 58 L HN 0.114 nan 8.230 nan 0.000 0.497 59 L N 0.293 121.529 121.223 0.020 0.000 2.043 59 L HA -0.242 4.103 4.340 0.008 0.000 0.212 59 L C 1.912 178.793 176.870 0.018 0.000 1.075 59 L CA 1.731 56.582 54.840 0.018 0.000 0.752 59 L CB -0.300 41.767 42.059 0.013 0.000 0.891 59 L HN 0.286 nan 8.230 nan 0.000 0.432 60 K N -1.505 118.904 120.400 0.015 0.000 2.374 60 K HA 0.086 4.411 4.320 0.008 0.000 0.196 60 K C 1.744 178.355 176.600 0.018 0.000 1.023 60 K CA 0.122 56.417 56.287 0.013 0.000 1.103 60 K CB 0.288 32.792 32.500 0.006 0.000 0.848 60 K HN 0.131 nan 8.250 nan 0.000 0.528 61 T N 1.989 116.559 114.554 0.026 0.000 2.746 61 T HA -0.081 4.273 4.350 0.008 0.000 0.267 61 T C -1.058 173.666 174.700 0.040 0.000 1.039 61 T CA 1.154 63.274 62.100 0.034 0.000 1.142 61 T CB -0.729 68.166 68.868 0.045 0.000 0.866 61 T HN 0.104 nan 8.240 nan 0.000 0.444 62 P HA -0.081 nan 4.420 nan 0.000 0.215 62 P C 1.459 178.779 177.300 0.033 0.000 1.153 62 P CA 1.042 64.164 63.100 0.037 0.000 0.853 62 P CB 0.017 31.738 31.700 0.035 0.000 0.788 63 E N -0.241 119.975 120.200 0.028 0.000 2.047 63 E HA -0.199 4.156 4.350 0.008 0.000 0.191 63 E C 2.097 178.715 176.600 0.029 0.000 0.987 63 E CA 0.957 57.372 56.400 0.025 0.000 0.799 63 E CB -0.109 29.600 29.700 0.016 0.000 0.752 63 E HN 0.080 nan 8.360 nan 0.000 0.449 64 R N 0.009 120.524 120.500 0.025 0.000 2.081 64 R HA -0.118 4.226 4.340 0.008 0.000 0.235 64 R C 2.487 178.816 176.300 0.048 0.000 1.131 64 R CA 1.436 57.547 56.100 0.019 0.000 0.960 64 R CB -0.293 30.012 30.300 0.007 0.000 0.856 64 R HN 0.130 nan 8.270 nan 0.000 0.436 65 V N 1.052 121.011 119.914 0.075 0.000 2.343 65 V HA -0.247 3.878 4.120 0.008 0.000 0.247 65 V C 2.473 178.689 176.094 0.204 0.000 1.051 65 V CA 1.932 64.322 62.300 0.150 0.000 1.036 65 V CB -0.757 31.131 31.823 0.108 0.000 0.654 65 V HN 0.411 nan 8.190 nan 0.000 0.451 66 A N -0.002 122.886 122.820 0.114 0.000 1.865 66 A HA -0.277 4.048 4.320 0.008 0.000 0.217 66 A C 2.298 179.964 177.584 0.137 0.000 1.191 66 A CA 2.240 54.342 52.037 0.109 0.000 0.623 66 A CB -0.500 18.534 19.000 0.057 0.000 0.826 66 A HN 0.545 nan 8.150 nan 0.000 0.444 67 K N -0.415 120.041 120.400 0.093 0.000 2.057 67 K HA -0.062 4.262 4.320 0.008 0.000 0.207 67 K C 2.339 178.995 176.600 0.094 0.000 1.049 67 K CA 1.106 57.438 56.287 0.076 0.000 0.931 67 K CB -0.358 32.159 32.500 0.028 0.000 0.714 67 K HN 0.454 nan 8.250 nan 0.000 0.440 68 A N 0.714 123.579 122.820 0.075 0.000 1.883 68 A HA -0.183 4.142 4.320 0.008 0.000 0.217 68 A C 1.796 179.391 177.584 0.019 0.000 1.186 68 A CA 1.392 53.435 52.037 0.011 0.000 0.624 68 A CB -0.961 18.014 19.000 -0.042 0.000 0.822 68 A HN 0.450 nan 8.150 nan 0.000 0.444 69 W N -0.425 120.897 121.300 0.037 0.000 2.425 69 W HA 0.092 4.758 4.660 0.009 0.000 0.277 69 W C 2.656 179.208 176.519 0.055 0.000 1.231 69 W CA 1.139 58.505 57.345 0.036 0.000 1.248 69 W CB -0.065 29.392 29.460 -0.005 0.000 1.117 69 W HN 0.410 nan 8.180 nan 0.000 0.568 70 A N -0.692 122.273 122.820 0.242 0.000 1.930 70 A HA -0.169 4.155 4.320 0.008 0.000 0.217 70 A C 1.750 179.410 177.584 0.126 0.000 1.175 70 A CA 1.314 53.451 52.037 0.168 0.000 0.627 70 A CB -1.105 17.975 19.000 0.134 0.000 0.815 70 A HN 0.342 nan 8.150 nan 0.000 0.443 71 F N 0.568 120.507 119.950 -0.019 0.000 2.163 71 F HA -0.002 4.529 4.527 0.007 0.000 0.297 71 F C 1.722 177.458 175.800 -0.107 0.000 1.094 71 F CA 1.351 59.311 58.000 -0.067 0.000 1.290 71 F CB -0.151 38.792 39.000 -0.094 0.000 1.017 71 F HN 0.098 nan 8.300 nan 0.000 0.483 72 L N -0.005 121.186 121.223 -0.053 0.000 2.456 72 L HA -0.106 4.239 4.340 0.008 0.000 0.224 72 L C 1.553 178.297 176.870 -0.211 0.000 1.148 72 L CA 1.494 56.198 54.840 -0.227 0.000 0.825 72 L CB -0.954 40.845 42.059 -0.434 0.000 0.937 72 L HN 0.370 nan 8.230 nan 0.000 0.450 73 T N -4.488 110.011 114.554 -0.091 0.000 3.145 73 T HA 0.087 4.442 4.350 0.008 0.000 0.281 73 T C 1.575 176.246 174.700 -0.048 0.000 1.003 73 T CA -0.572 61.528 62.100 -0.001 0.000 0.901 73 T CB 0.017 69.067 68.868 0.303 0.000 1.112 73 T HN 0.339 nan 8.240 nan 0.000 0.535 74 R N 1.199 121.590 120.500 -0.182 0.000 2.241 74 R HA 0.081 4.426 4.340 0.008 0.000 0.224 74 R C 2.206 178.381 176.300 -0.208 0.000 1.101 74 R CA 1.377 57.371 56.100 -0.176 0.000 0.995 74 R CB -1.150 28.985 30.300 -0.275 0.000 0.870 74 R HN 0.354 nan 8.270 nan 0.000 0.463 75 G N 0.716 109.324 108.800 -0.320 0.000 2.432 75 G HA2 -0.268 3.696 3.960 0.008 0.000 0.219 75 G HA3 -0.268 3.696 3.960 0.008 0.000 0.219 75 G C 0.685 175.393 174.900 -0.319 0.000 1.135 75 G CA 0.531 45.401 45.100 -0.382 0.000 0.767 75 G HN 0.340 nan 8.290 nan 0.000 0.550 76 Y N 0.599 120.821 120.300 -0.131 0.000 2.274 76 Y HA 0.016 4.571 4.550 0.008 0.000 0.290 76 Y C 2.817 178.661 175.900 -0.094 0.000 1.145 76 Y CA 0.985 59.030 58.100 -0.092 0.000 1.203 76 Y CB -0.060 38.375 38.460 -0.042 0.000 0.984 76 Y HN 0.098 nan 8.280 nan 0.000 0.533 77 R N 0.137 120.671 120.500 0.056 0.000 2.310 77 R HA 0.078 4.423 4.340 0.008 0.000 0.202 77 R C 0.130 176.400 176.300 -0.051 0.000 0.933 77 R CA 0.050 56.153 56.100 0.005 0.000 1.054 77 R CB 0.022 30.328 30.300 0.010 0.000 0.985 77 R HN 0.389 nan 8.270 nan 0.000 0.489 78 Q N 0.570 120.307 119.800 -0.104 0.000 2.205 78 Q HA 0.364 4.708 4.340 0.008 0.000 0.249 78 Q C -0.515 175.408 176.000 -0.129 0.000 0.948 78 Q CA -0.528 55.196 55.803 -0.132 0.000 0.895 78 Q CB 1.723 30.344 28.738 -0.194 0.000 1.249 78 Q HN -0.015 nan 8.270 nan 0.000 0.458 79 R N 1.130 121.564 120.500 -0.109 0.000 2.437 79 R HA 0.162 4.506 4.340 0.008 0.000 0.310 79 R C 0.499 176.740 176.300 -0.097 0.000 0.955 79 R CA -0.480 55.568 56.100 -0.088 0.000 0.851 79 R CB 1.147 31.412 30.300 -0.058 0.000 1.161 79 R HN 0.519 nan 8.270 nan 0.000 0.446 80 L N 2.852 124.024 121.223 -0.085 0.000 2.043 80 L HA -0.232 4.112 4.340 0.008 0.000 0.212 80 L C 2.043 178.869 176.870 -0.073 0.000 1.075 80 L CA 2.048 56.846 54.840 -0.069 0.000 0.752 80 L CB -0.349 41.703 42.059 -0.012 0.000 0.891 80 L HN 0.772 nan 8.230 nan 0.000 0.432 81 E N -1.088 119.075 120.200 -0.062 0.000 2.077 81 E HA -0.265 4.089 4.350 0.008 0.000 0.193 81 E C 2.091 178.650 176.600 -0.069 0.000 0.989 81 E CA 1.286 57.647 56.400 -0.064 0.000 0.800 81 E CB -0.157 29.513 29.700 -0.049 0.000 0.746 81 E HN 0.587 nan 8.360 nan 0.000 0.452 82 E N 0.104 120.265 120.200 -0.066 0.000 2.112 82 E HA -0.105 4.250 4.350 0.008 0.000 0.190 82 E C 2.155 178.711 176.600 -0.074 0.000 0.979 82 E CA 0.602 56.965 56.400 -0.063 0.000 0.814 82 E CB 0.242 29.908 29.700 -0.057 0.000 0.762 82 E HN 0.182 nan 8.360 nan 0.000 0.460 83 V N 0.680 120.540 119.914 -0.089 0.000 2.343 83 V HA -0.224 3.901 4.120 0.008 0.000 0.247 83 V C 2.509 178.540 176.094 -0.105 0.000 1.051 83 V CA 1.278 63.519 62.300 -0.098 0.000 1.036 83 V CB -0.265 31.487 31.823 -0.118 0.000 0.654 83 V HN 0.121 nan 8.190 nan 0.000 0.451 84 V N 0.141 119.984 119.914 -0.119 0.000 2.548 84 V HA 0.057 4.182 4.120 0.008 0.000 0.249 84 V C 1.931 177.944 176.094 -0.135 0.000 1.055 84 V CA 1.376 63.583 62.300 -0.154 0.000 1.065 84 V CB -1.129 30.591 31.823 -0.172 0.000 0.681 84 V HN 0.762 nan 8.190 nan 0.000 0.462 85 G N 0.158 108.899 108.800 -0.099 0.000 2.341 85 G HA2 -0.132 3.832 3.960 0.008 0.000 0.292 85 G HA3 -0.132 3.832 3.960 0.008 0.000 0.292 85 G C 1.023 175.875 174.900 -0.080 0.000 1.021 85 G CA 0.531 45.587 45.100 -0.074 0.000 0.905 85 G HN 1.635 nan 8.290 nan 0.000 0.508 86 G N -1.597 107.139 108.800 -0.105 0.000 2.187 86 G HA2 0.079 4.044 3.960 0.008 0.000 0.261 86 G HA3 0.079 4.044 3.960 0.008 0.000 0.261 86 G C 0.888 175.683 174.900 -0.175 0.000 1.000 86 G CA 1.285 46.318 45.100 -0.113 0.000 0.718 86 G HN 2.309 nan 8.290 nan 0.000 0.519 87 A N -0.065 122.604 122.820 -0.252 0.000 3.074 87 A HA 0.614 4.938 4.320 0.008 0.000 0.251 87 A C 0.477 177.513 177.584 -0.913 0.000 1.695 87 A CA 0.268 52.022 52.037 -0.471 0.000 1.343 87 A CB 0.141 18.977 19.000 -0.274 0.000 1.078 87 A HN 0.954 nan 8.150 nan 0.000 0.644 88 V N 1.686 121.145 119.914 -0.758 0.000 2.409 88 V HA 0.567 4.692 4.120 0.008 0.000 0.291 88 V C -0.767 175.018 176.094 -0.515 0.000 1.020 88 V CA -0.393 61.532 62.300 -0.626 0.000 0.848 88 V CB 0.797 32.442 31.823 -0.298 0.000 0.990 88 V HN 0.517 nan 8.190 nan 0.000 0.430 89 F N 4.689 124.642 119.950 0.006 0.000 2.575 89 F HA 0.703 5.234 4.527 0.007 0.000 0.330 89 F C -2.379 173.440 175.800 0.031 0.000 1.056 89 F CA -3.365 54.646 58.000 0.019 0.000 0.964 89 F CB 0.755 39.771 39.000 0.027 0.000 1.258 89 F HN 0.240 nan 8.300 nan 0.000 0.484 90 P HA 0.233 nan 4.420 nan 0.000 0.271 90 P C -0.879 176.509 177.300 0.145 0.000 1.216 90 P CA -0.220 62.964 63.100 0.140 0.000 0.771 90 P CB 0.501 32.263 31.700 0.102 0.000 0.864 91 A N 3.313 126.203 122.820 0.117 0.000 2.498 91 A HA 0.045 4.369 4.320 0.008 0.000 0.239 91 A C 1.195 178.826 177.584 0.078 0.000 1.068 91 A CA 0.182 52.284 52.037 0.109 0.000 0.766 91 A CB -0.004 19.051 19.000 0.091 0.000 1.003 91 A HN 0.532 nan 8.150 nan 0.000 0.497 92 E N 1.003 121.244 120.200 0.069 0.000 2.400 92 E HA 0.188 4.542 4.350 0.008 0.000 0.195 92 E C 0.893 177.511 176.600 0.029 0.000 1.012 92 E CA 1.018 57.444 56.400 0.043 0.000 0.875 92 E CB 0.540 30.262 29.700 0.038 0.000 0.859 92 E HN 0.845 nan 8.360 nan 0.000 0.498 93 G N 0.107 108.924 108.800 0.028 0.000 2.548 93 G HA2 0.220 4.184 3.960 0.008 0.000 0.301 93 G HA3 0.220 4.184 3.960 0.008 0.000 0.301 93 G C -0.175 174.732 174.900 0.011 0.000 1.349 93 G CA 0.023 45.132 45.100 0.016 0.000 0.792 93 G HN -0.003 nan 8.290 nan 0.000 0.481 94 S N -0.817 114.886 115.700 0.005 0.000 2.554 94 S HA 0.320 4.795 4.470 0.008 0.000 0.226 94 S C 0.160 174.753 174.600 -0.012 0.000 0.980 94 S CA -0.186 58.017 58.200 0.003 0.000 0.939 94 S CB 0.393 63.599 63.200 0.011 0.000 0.832 94 S HN 0.414 nan 8.310 nan 0.000 0.486 95 E N 1.549 121.734 120.200 -0.024 0.000 2.314 95 E HA 0.241 4.596 4.350 0.008 0.000 0.262 95 E C -0.191 176.363 176.600 -0.077 0.000 1.093 95 E CA -0.503 55.878 56.400 -0.032 0.000 0.908 95 E CB 0.708 30.397 29.700 -0.017 0.000 1.091 95 E HN 0.401 nan 8.360 nan 0.000 0.425 96 M N 1.446 121.014 119.600 -0.053 0.000 2.249 96 M HA 0.045 4.530 4.480 0.008 0.000 0.340 96 M C -0.938 175.269 176.300 -0.155 0.000 1.166 96 M CA 0.060 55.314 55.300 -0.077 0.000 1.115 96 M CB 0.420 33.045 32.600 0.042 0.000 1.606 96 M HN 0.068 nan 8.290 nan 0.000 0.448 97 V N 5.715 125.451 119.914 -0.298 0.000 2.448 97 V HA 0.499 4.624 4.120 0.008 0.000 0.295 97 V C -0.714 175.279 176.094 -0.168 0.000 1.025 97 V CA -0.758 61.386 62.300 -0.260 0.000 0.859 97 V CB 1.803 33.407 31.823 -0.366 0.000 0.988 97 V HN 0.668 nan 8.190 nan 0.000 0.431 98 V N 5.441 125.292 119.914 -0.105 0.000 2.407 98 V HA 0.420 4.544 4.120 0.008 0.000 0.291 98 V C -0.333 175.738 176.094 -0.040 0.000 1.018 98 V CA -0.587 61.697 62.300 -0.028 0.000 0.842 98 V CB 2.025 33.870 31.823 0.037 0.000 0.996 98 V HN 0.604 nan 8.190 nan 0.000 0.426 99 V N 6.642 126.503 119.914 -0.088 0.000 2.294 99 V HA 0.408 4.533 4.120 0.008 0.000 0.272 99 V C 0.311 176.436 176.094 0.051 0.000 1.027 99 V CA -0.672 61.585 62.300 -0.071 0.000 0.823 99 V CB 0.941 32.621 31.823 -0.239 0.000 1.030 99 V HN 0.955 nan 8.190 nan 0.000 0.457 100 K N 2.521 122.996 120.400 0.125 0.000 2.211 100 K HA 0.795 5.119 4.320 0.008 0.000 0.237 100 K C 0.754 177.511 176.600 0.262 0.000 1.002 100 K CA -0.227 56.236 56.287 0.295 0.000 0.885 100 K CB 1.598 34.240 32.500 0.238 0.000 1.136 100 K HN 0.794 nan 8.250 nan 0.000 0.448 101 G N -0.031 109.002 108.800 0.388 0.000 2.225 101 G HA2 -0.222 3.743 3.960 0.008 0.000 0.267 101 G HA3 -0.222 3.743 3.960 0.008 0.000 0.267 101 G C -0.148 174.795 174.900 0.073 0.000 1.024 101 G CA 0.137 45.346 45.100 0.182 0.000 0.784 101 G HN 0.378 nan 8.290 nan 0.000 0.507 102 V N 2.653 122.587 119.914 0.034 0.000 2.381 102 V HA 0.238 4.362 4.120 0.008 0.000 0.257 102 V C 1.128 177.261 176.094 0.065 0.000 1.057 102 V CA -0.155 62.179 62.300 0.058 0.000 1.013 102 V CB 0.564 32.428 31.823 0.068 0.000 1.069 102 V HN 0.612 nan 8.190 nan 0.000 0.484 103 E N 6.092 126.325 120.200 0.055 0.000 2.413 103 E HA 0.179 4.534 4.350 0.008 0.000 0.263 103 E C -0.687 175.938 176.600 0.041 0.000 1.015 103 E CA -0.139 56.258 56.400 -0.005 0.000 0.916 103 E CB 1.031 30.706 29.700 -0.042 0.000 0.947 103 E HN 0.528 nan 8.360 nan 0.000 0.440 104 F N 0.540 120.349 119.950 -0.235 0.000 2.629 104 F HA 0.697 5.229 4.527 0.007 0.000 0.316 104 F C -1.893 173.649 175.800 -0.431 0.000 1.081 104 F CA -1.351 56.533 58.000 -0.194 0.000 0.954 104 F CB 1.321 40.242 39.000 -0.132 0.000 1.337 104 F HN 0.290 nan 8.300 nan 0.000 0.474 105 Y N 0.722 120.931 120.300 -0.152 0.000 2.457 105 Y HA 0.650 5.205 4.550 0.008 0.000 0.343 105 Y C -0.022 175.773 175.900 -0.174 0.000 0.994 105 Y CA -0.697 57.231 58.100 -0.287 0.000 1.031 105 Y CB 2.248 40.569 38.460 -0.231 0.000 1.246 105 Y HN 0.977 nan 8.280 nan 0.000 0.449 106 S N 2.362 117.917 115.700 -0.240 0.000 2.776 106 S HA 0.769 5.244 4.470 0.008 0.000 0.292 106 S C -1.744 172.677 174.600 -0.299 0.000 1.187 106 S CA -0.724 57.261 58.200 -0.358 0.000 0.834 106 S CB 1.220 64.024 63.200 -0.661 0.000 1.199 106 S HN 0.504 nan 8.310 nan 0.000 0.514 107 M N 2.465 122.024 119.600 -0.069 0.000 2.259 107 M HA 0.332 4.817 4.480 0.008 0.000 0.304 107 M C -0.423 176.168 176.300 0.485 0.000 1.019 107 M CA -0.533 54.884 55.300 0.195 0.000 0.922 107 M CB 0.614 33.287 32.600 0.121 0.000 1.600 107 M HN 0.928 nan 8.290 nan 0.000 0.433 108 C N 2.080 121.773 119.300 0.655 0.000 2.637 108 C HA 0.216 4.681 4.460 0.008 0.000 0.418 108 C C 1.535 176.746 174.990 0.368 0.000 1.319 108 C CA -0.398 58.966 59.018 0.577 0.000 1.949 108 C CB -0.541 27.509 27.740 0.516 0.000 2.639 108 C HN 1.053 nan 8.230 nan 0.000 0.594 109 E N 1.196 121.515 120.200 0.200 0.000 2.338 109 E HA -0.217 4.137 4.350 0.008 0.000 0.197 109 E C 0.996 177.546 176.600 -0.082 0.000 1.007 109 E CA 1.548 57.966 56.400 0.031 0.000 0.849 109 E CB -0.384 29.266 29.700 -0.083 0.000 0.774 109 E HN 0.966 nan 8.360 nan 0.000 0.506 110 H N -0.274 118.860 119.070 0.107 0.000 2.403 110 H HA 0.068 4.629 4.556 0.008 0.000 0.298 110 H C 0.879 176.079 175.328 -0.214 0.000 1.059 110 H CA 1.736 57.745 56.048 -0.064 0.000 1.363 110 H CB 0.099 29.808 29.762 -0.088 0.000 1.410 110 H HN 0.346 nan 8.280 nan 0.000 0.528 111 H N -1.016 118.216 119.070 0.269 0.000 3.360 111 H HA 0.308 4.869 4.556 0.008 0.000 0.262 111 H C 0.090 175.555 175.328 0.229 0.000 1.149 111 H CA -0.054 56.128 56.048 0.223 0.000 1.181 111 H CB 0.957 30.845 29.762 0.210 0.000 1.564 111 H HN -0.018 nan 8.280 nan 0.000 0.565 112 L N 0.875 122.315 121.223 0.361 0.000 3.717 112 L HA -0.227 4.117 4.340 0.008 0.000 0.411 112 L C -0.992 176.117 176.870 0.398 0.000 1.233 112 L CA 0.387 55.464 54.840 0.395 0.000 0.917 112 L CB -1.778 40.474 42.059 0.322 0.000 1.902 112 L HN 0.262 nan 8.230 nan 0.000 0.894 113 L N -0.268 121.176 121.223 0.368 0.000 2.334 113 L HA 0.616 4.961 4.340 0.008 0.000 0.273 113 L C -2.031 175.023 176.870 0.307 0.000 1.013 113 L CA -1.897 53.123 54.840 0.300 0.000 0.816 113 L CB 1.902 44.115 42.059 0.257 0.000 1.278 113 L HN -0.246 nan 8.230 nan 0.000 0.431 114 P HA 0.126 nan 4.420 nan 0.000 0.271 114 P C -1.309 176.207 177.300 0.361 0.000 1.216 114 P CA 0.075 63.321 63.100 0.242 0.000 0.776 114 P CB 0.332 32.143 31.700 0.185 0.000 0.881 115 F N 2.423 122.457 119.950 0.141 0.000 2.556 115 F HA 0.834 5.364 4.527 0.006 0.000 0.314 115 F C -1.338 174.388 175.800 -0.123 0.000 1.106 115 F CA -1.373 56.541 58.000 -0.142 0.000 0.911 115 F CB 1.253 39.973 39.000 -0.465 0.000 1.190 115 F HN 0.281 nan 8.300 nan 0.000 0.448 116 F N 0.660 120.352 119.950 -0.430 0.000 2.711 116 F HA 1.032 5.562 4.527 0.005 0.000 0.313 116 F C -0.131 175.125 175.800 -0.908 0.000 1.141 116 F CA -0.816 56.531 58.000 -1.088 0.000 0.941 116 F CB 1.433 39.856 39.000 -0.962 0.000 1.349 116 F HN 1.021 nan 8.300 nan 0.000 0.464 117 G N 0.981 109.119 108.800 -1.103 0.000 2.601 117 G HA2 0.420 4.384 3.960 0.008 0.000 0.080 117 G HA3 0.420 4.384 3.960 0.008 0.000 0.080 117 G C -1.932 172.849 174.900 -0.197 0.000 1.046 117 G CA -0.890 43.967 45.100 -0.406 0.000 1.143 117 G HN 0.721 nan 8.290 nan 0.000 0.507 118 K N -0.670 119.822 120.400 0.153 0.000 2.508 118 K HA 0.696 5.021 4.320 0.008 0.000 0.260 118 K C -1.539 175.036 176.600 -0.041 0.000 0.949 118 K CA -0.750 55.584 56.287 0.079 0.000 0.834 118 K CB 3.249 35.691 32.500 -0.097 0.000 1.365 118 K HN 0.322 nan 8.250 nan 0.000 0.437 119 V N 2.536 122.353 119.914 -0.162 0.000 2.495 119 V HA 0.334 4.458 4.120 0.008 0.000 0.298 119 V C -0.797 175.103 176.094 -0.324 0.000 1.031 119 V CA -0.830 61.326 62.300 -0.240 0.000 0.871 119 V CB 1.410 33.154 31.823 -0.131 0.000 0.988 119 V HN 0.683 nan 8.190 nan 0.000 0.432 120 H N 5.038 124.165 119.070 0.096 0.000 2.505 120 H HA 0.618 5.179 4.556 0.007 0.000 0.338 120 H C -0.778 174.672 175.328 0.204 0.000 1.057 120 H CA -0.474 55.655 56.048 0.135 0.000 1.202 120 H CB 2.152 31.990 29.762 0.126 0.000 1.466 120 H HN 0.461 nan 8.280 nan 0.000 0.499 121 I N 1.591 122.278 120.570 0.195 0.000 2.509 121 I HA 0.488 4.662 4.170 0.008 0.000 0.293 121 I C 0.457 176.484 176.117 -0.150 0.000 1.020 121 I CA -0.707 60.573 61.300 -0.033 0.000 1.088 121 I CB 2.406 40.238 38.000 -0.281 0.000 1.267 121 I HN 0.586 nan 8.210 nan 0.000 0.430 122 G N 4.879 113.330 108.800 -0.581 0.000 2.638 122 G HA2 0.718 4.682 3.960 0.008 0.000 0.302 122 G HA3 0.718 4.682 3.960 0.008 0.000 0.302 122 G C -1.803 172.686 174.900 -0.683 0.000 1.365 122 G CA -0.458 44.235 45.100 -0.679 0.000 0.987 122 G HN 0.651 nan 8.290 nan 0.000 0.495 123 Y N -0.341 119.724 120.300 -0.392 0.000 2.624 123 Y HA 0.745 5.299 4.550 0.007 0.000 0.334 123 Y C -1.715 174.233 175.900 0.079 0.000 1.155 123 Y CA -1.659 56.249 58.100 -0.320 0.000 1.046 123 Y CB 1.387 39.694 38.460 -0.255 0.000 1.316 123 Y HN 0.462 nan 8.280 nan 0.000 0.457 124 I N 5.038 125.697 120.570 0.149 0.000 2.382 124 I HA 0.384 4.559 4.170 0.008 0.000 0.285 124 I C -2.418 173.771 176.117 0.120 0.000 1.007 124 I CA -2.368 58.959 61.300 0.044 0.000 1.142 124 I CB 2.159 40.255 38.000 0.160 0.000 1.289 124 I HN 0.408 nan 8.210 nan 0.000 0.453 125 P HA 0.048 nan 4.420 nan 0.000 0.272 125 P C -0.879 176.496 177.300 0.124 0.000 1.230 125 P CA -0.053 63.168 63.100 0.201 0.000 0.788 125 P CB 1.244 33.058 31.700 0.190 0.000 0.949 126 D N -0.170 120.302 120.400 0.120 0.000 2.613 126 D HA 0.367 5.012 4.640 0.008 0.000 0.312 126 D C 1.160 177.501 176.300 0.068 0.000 1.202 126 D CA 0.007 54.054 54.000 0.078 0.000 0.825 126 D CB -0.843 39.997 40.800 0.066 0.000 1.113 126 D HN 0.614 nan 8.370 nan 0.000 0.502 127 G N 2.174 111.016 108.800 0.071 0.000 2.253 127 G HA2 -0.252 3.713 3.960 0.008 0.000 0.251 127 G HA3 -0.252 3.713 3.960 0.008 0.000 0.251 127 G C 0.287 175.233 174.900 0.076 0.000 0.998 127 G CA 0.126 45.264 45.100 0.063 0.000 0.621 127 G HN 0.448 nan 8.290 nan 0.000 0.524 128 K N 0.533 120.989 120.400 0.093 0.000 2.443 128 K HA 0.672 4.997 4.320 0.008 0.000 0.252 128 K C -0.037 176.656 176.600 0.156 0.000 0.933 128 K CA -0.742 55.599 56.287 0.090 0.000 0.792 128 K CB 2.268 34.783 32.500 0.026 0.000 1.185 128 K HN 0.498 nan 8.250 nan 0.000 0.425 129 I N -0.131 120.540 120.570 0.167 0.000 2.693 129 I HA 0.538 4.712 4.170 0.008 0.000 0.303 129 I C -1.050 175.101 176.117 0.057 0.000 1.025 129 I CA -1.357 60.107 61.300 0.273 0.000 1.086 129 I CB 1.367 39.574 38.000 0.345 0.000 1.268 129 I HN 0.359 nan 8.210 nan 0.000 0.440 130 L N 3.429 124.666 121.223 0.024 0.000 2.334 130 L HA 0.713 5.058 4.340 0.008 0.000 0.275 130 L C 0.601 177.407 176.870 -0.106 0.000 1.036 130 L CA 0.158 54.826 54.840 -0.287 0.000 0.807 130 L CB 1.563 43.205 42.059 -0.695 0.000 1.231 130 L HN 0.845 nan 8.230 nan 0.000 0.438 131 G N 4.301 112.954 108.800 -0.245 0.000 2.340 131 G HA2 0.191 4.155 3.960 0.008 0.000 0.245 131 G HA3 0.191 4.155 3.960 0.008 0.000 0.245 131 G C 0.945 175.903 174.900 0.097 0.000 1.294 131 G CA -0.287 44.865 45.100 0.087 0.000 0.896 131 G HN 0.859 nan 8.290 nan 0.000 0.522 132 L N 2.508 123.887 121.223 0.259 0.000 2.021 132 L HA -0.251 4.094 4.340 0.008 0.000 0.215 132 L C 3.193 180.234 176.870 0.285 0.000 1.074 132 L CA 2.043 57.094 54.840 0.352 0.000 0.760 132 L CB -0.564 41.651 42.059 0.259 0.000 0.889 132 L HN 0.724 nan 8.230 nan 0.000 0.433 133 S N -0.895 114.899 115.700 0.157 0.000 2.442 133 S HA -0.123 4.351 4.470 0.008 0.000 0.236 133 S C 1.879 176.511 174.600 0.054 0.000 1.007 133 S CA 0.576 58.841 58.200 0.109 0.000 0.965 133 S CB -0.214 63.032 63.200 0.076 0.000 0.773 133 S HN 0.290 nan 8.310 nan 0.000 0.504 134 K N 0.988 121.363 120.400 -0.041 0.000 2.209 134 K HA 0.090 4.414 4.320 0.008 0.000 0.204 134 K C 1.434 177.933 176.600 -0.169 0.000 1.048 134 K CA 0.766 56.956 56.287 -0.160 0.000 0.940 134 K CB -0.856 31.465 32.500 -0.299 0.000 0.729 134 K HN 0.500 nan 8.250 nan 0.000 0.451 135 F N 1.314 121.249 119.950 -0.024 0.000 2.134 135 F HA -0.146 4.387 4.527 0.009 0.000 0.299 135 F C 2.460 178.261 175.800 0.001 0.000 1.097 135 F CA 1.225 59.212 58.000 -0.023 0.000 1.264 135 F CB -0.803 38.193 39.000 -0.007 0.000 1.001 135 F HN 0.009 nan 8.300 nan 0.000 0.479 136 A N 0.152 123.090 122.820 0.197 0.000 1.902 136 A HA -0.172 4.153 4.320 0.008 0.000 0.217 136 A C 2.316 179.942 177.584 0.070 0.000 1.181 136 A CA 1.457 53.569 52.037 0.125 0.000 0.623 136 A CB -0.613 18.453 19.000 0.111 0.000 0.818 136 A HN 0.306 nan 8.150 nan 0.000 0.443 137 R N -0.573 119.947 120.500 0.032 0.000 2.096 137 R HA -0.009 4.336 4.340 0.008 0.000 0.235 137 R C 1.942 178.224 176.300 -0.029 0.000 1.127 137 R CA 1.476 57.567 56.100 -0.015 0.000 0.968 137 R CB -0.445 29.829 30.300 -0.043 0.000 0.861 137 R HN 0.562 nan 8.270 nan 0.000 0.440 138 I N 0.198 120.770 120.570 0.003 0.000 2.252 138 I HA -0.227 3.947 4.170 0.008 0.000 0.245 138 I C 2.256 178.464 176.117 0.151 0.000 1.102 138 I CA 0.955 62.293 61.300 0.063 0.000 1.385 138 I CB -0.209 37.840 38.000 0.082 0.000 1.064 138 I HN -0.032 nan 8.210 nan 0.000 0.414 139 V N 0.989 120.973 119.914 0.118 0.000 2.287 139 V HA -0.323 3.801 4.120 0.008 0.000 0.248 139 V C 2.092 178.226 176.094 0.067 0.000 1.053 139 V CA 2.119 64.479 62.300 0.100 0.000 1.027 139 V CB -0.629 31.241 31.823 0.079 0.000 0.646 139 V HN 0.404 nan 8.190 nan 0.000 0.447 140 D N -0.739 119.676 120.400 0.025 0.000 2.144 140 D HA -0.200 4.445 4.640 0.008 0.000 0.199 140 D C 2.035 178.249 176.300 -0.143 0.000 0.984 140 D CA 1.496 55.474 54.000 -0.037 0.000 0.834 140 D CB -0.301 40.472 40.800 -0.046 0.000 0.955 140 D HN 0.426 nan 8.370 nan 0.000 0.465 141 M N -0.694 118.787 119.600 -0.199 0.000 2.108 141 M HA -0.197 4.287 4.480 0.008 0.000 0.261 141 M C 1.301 177.276 176.300 -0.540 0.000 1.066 141 M CA 1.535 56.589 55.300 -0.411 0.000 1.107 141 M CB -0.035 32.240 32.600 -0.542 0.000 1.356 141 M HN -0.096 nan 8.290 nan 0.000 0.406 142 F N -0.427 119.442 119.950 -0.134 0.000 2.619 142 F HA 0.250 4.781 4.527 0.007 0.000 0.293 142 F C 2.421 178.133 175.800 -0.147 0.000 1.119 142 F CA 0.702 58.619 58.000 -0.138 0.000 1.445 142 F CB -0.661 38.279 39.000 -0.100 0.000 1.119 142 F HN 0.187 nan 8.300 nan 0.000 0.573 143 A N 0.225 123.048 122.820 0.006 0.000 1.930 143 A HA -0.024 4.301 4.320 0.008 0.000 0.215 143 A C 1.569 179.092 177.584 -0.101 0.000 1.176 143 A CA 0.459 52.485 52.037 -0.017 0.000 0.632 143 A CB -0.433 18.610 19.000 0.072 0.000 0.819 143 A HN 0.202 nan 8.150 nan 0.000 0.445 144 R N 0.602 120.988 120.500 -0.190 0.000 4.556 144 R HA 0.351 4.695 4.340 0.008 0.000 0.197 144 R C -0.478 175.598 176.300 -0.372 0.000 1.791 144 R CA 0.157 56.091 56.100 -0.277 0.000 1.526 144 R CB -0.131 29.946 30.300 -0.371 0.000 1.410 144 R HN 0.430 nan 8.270 nan 0.000 0.826 145 R N -0.114 120.196 120.500 -0.315 0.000 2.762 145 R HA 0.382 4.727 4.340 0.008 0.000 0.271 145 R C -1.010 175.266 176.300 -0.039 0.000 1.038 145 R CA -1.047 54.780 56.100 -0.456 0.000 0.906 145 R CB 1.078 30.980 30.300 -0.665 0.000 1.259 145 R HN 0.069 nan 8.270 nan 0.000 0.457 146 L N 2.223 123.552 121.223 0.178 0.000 2.305 146 L HA 0.395 4.739 4.340 0.008 0.000 0.281 146 L C -0.052 176.960 176.870 0.237 0.000 1.085 146 L CA -0.248 54.748 54.840 0.260 0.000 0.813 146 L CB 0.875 43.114 42.059 0.300 0.000 1.157 146 L HN 0.380 nan 8.230 nan 0.000 0.436 147 Q N 2.084 122.069 119.800 0.309 0.000 2.615 147 Q HA 0.612 4.957 4.340 0.008 0.000 0.298 147 Q C -1.191 175.007 176.000 0.330 0.000 1.023 147 Q CA -0.630 55.368 55.803 0.325 0.000 0.768 147 Q CB 3.257 32.235 28.738 0.401 0.000 1.500 147 Q HN 0.456 nan 8.270 nan 0.000 0.441 148 V N -1.504 118.549 119.914 0.232 0.000 2.656 148 V HA 0.356 4.480 4.120 0.008 0.000 0.307 148 V C 0.838 176.998 176.094 0.109 0.000 1.051 148 V CA -0.579 61.802 62.300 0.135 0.000 0.893 148 V CB 1.801 33.717 31.823 0.154 0.000 0.999 148 V HN 0.880 nan 8.190 nan 0.000 0.426 149 Q N 1.340 121.122 119.800 -0.030 0.000 2.181 149 Q HA -0.214 4.130 4.340 0.008 0.000 0.205 149 Q C 1.616 177.651 176.000 0.058 0.000 0.980 149 Q CA 2.574 58.422 55.803 0.076 0.000 0.862 149 Q CB 0.223 29.007 28.738 0.077 0.000 0.905 149 Q HN 0.995 nan 8.270 nan 0.000 0.429 150 E N -0.062 120.156 120.200 0.029 0.000 2.110 150 E HA -0.185 4.170 4.350 0.008 0.000 0.193 150 E C 1.812 178.419 176.600 0.011 0.000 0.988 150 E CA 1.124 57.535 56.400 0.017 0.000 0.804 150 E CB -0.133 29.574 29.700 0.013 0.000 0.745 150 E HN 0.234 nan 8.360 nan 0.000 0.458 151 R N 0.223 120.740 120.500 0.028 0.000 2.073 151 R HA -0.072 4.272 4.340 0.008 0.000 0.229 151 R C 2.176 178.459 176.300 -0.028 0.000 1.120 151 R CA 0.686 56.792 56.100 0.010 0.000 0.967 151 R CB -0.251 30.076 30.300 0.046 0.000 0.862 151 R HN 0.199 nan 8.270 nan 0.000 0.436 152 L N 1.065 122.294 121.223 0.010 0.000 2.013 152 L HA -0.144 4.201 4.340 0.008 0.000 0.212 152 L C 2.262 179.053 176.870 -0.131 0.000 1.073 152 L CA 2.299 57.114 54.840 -0.041 0.000 0.753 152 L CB -0.795 41.263 42.059 -0.003 0.000 0.890 152 L HN 0.252 nan 8.230 nan 0.000 0.432 153 A N -1.308 121.454 122.820 -0.097 0.000 1.902 153 A HA -0.145 4.180 4.320 0.008 0.000 0.217 153 A C 2.260 179.773 177.584 -0.118 0.000 1.181 153 A CA 2.042 54.021 52.037 -0.097 0.000 0.623 153 A CB -1.114 17.861 19.000 -0.041 0.000 0.818 153 A HN 0.326 nan 8.150 nan 0.000 0.443 154 V N -0.049 119.800 119.914 -0.109 0.000 2.295 154 V HA -0.323 3.801 4.120 0.008 0.000 0.246 154 V C 2.643 178.605 176.094 -0.220 0.000 1.049 154 V CA 2.278 64.504 62.300 -0.123 0.000 1.024 154 V CB -0.979 30.794 31.823 -0.083 0.000 0.648 154 V HN 0.638 nan 8.190 nan 0.000 0.447 155 Q N -0.649 118.954 119.800 -0.328 0.000 2.124 155 Q HA -0.150 4.195 4.340 0.008 0.000 0.202 155 Q C 2.254 177.762 176.000 -0.820 0.000 0.977 155 Q CA 1.675 57.093 55.803 -0.642 0.000 0.850 155 Q CB -0.225 27.977 28.738 -0.893 0.000 0.901 155 Q HN 0.604 nan 8.270 nan 0.000 0.429 156 I N 0.442 120.675 120.570 -0.561 0.000 2.202 156 I HA -0.264 3.911 4.170 0.008 0.000 0.242 156 I C 2.428 178.419 176.117 -0.211 0.000 1.091 156 I CA 0.954 62.057 61.300 -0.329 0.000 1.368 156 I CB -0.392 37.514 38.000 -0.156 0.000 1.058 156 I HN 0.147 nan 8.210 nan 0.000 0.410 157 A N 0.485 123.191 122.820 -0.189 0.000 1.902 157 A HA -0.225 4.100 4.320 0.008 0.000 0.217 157 A C 2.208 179.702 177.584 -0.150 0.000 1.181 157 A CA 1.721 53.667 52.037 -0.152 0.000 0.623 157 A CB -0.587 18.336 19.000 -0.128 0.000 0.818 157 A HN 0.457 nan 8.150 nan 0.000 0.443 158 E N -0.300 119.798 120.200 -0.171 0.000 2.106 158 E HA -0.063 4.292 4.350 0.008 0.000 0.192 158 E C 2.306 178.833 176.600 -0.122 0.000 0.984 158 E CA 0.772 57.090 56.400 -0.137 0.000 0.806 158 E CB -0.268 29.349 29.700 -0.138 0.000 0.750 158 E HN 0.625 nan 8.360 nan 0.000 0.458 159 A N 1.393 124.122 122.820 -0.151 0.000 1.877 159 A HA -0.171 4.154 4.320 0.008 0.000 0.216 159 A C 2.183 179.720 177.584 -0.079 0.000 1.186 159 A CA 1.071 53.074 52.037 -0.057 0.000 0.620 159 A CB -0.570 18.461 19.000 0.051 0.000 0.822 159 A HN 0.118 nan 8.150 nan 0.000 0.443 160 I N -0.747 119.759 120.570 -0.106 0.000 2.179 160 I HA -0.301 3.873 4.170 0.008 0.000 0.242 160 I C 2.771 178.797 176.117 -0.152 0.000 1.088 160 I CA 1.836 63.048 61.300 -0.148 0.000 1.357 160 I CB -0.318 37.619 38.000 -0.105 0.000 1.051 160 I HN 0.467 nan 8.210 nan 0.000 0.409 161 Q N 1.349 121.076 119.800 -0.121 0.000 2.077 161 Q HA -0.304 4.040 4.340 0.008 0.000 0.206 161 Q C 2.048 178.001 176.000 -0.078 0.000 0.989 161 Q CA 2.242 57.989 55.803 -0.094 0.000 0.853 161 Q CB -0.279 28.412 28.738 -0.077 0.000 0.907 161 Q HN 0.485 nan 8.270 nan 0.000 0.418 162 E N -1.192 118.964 120.200 -0.073 0.000 2.077 162 E HA -0.165 4.189 4.350 0.008 0.000 0.193 162 E C 1.807 178.364 176.600 -0.072 0.000 0.989 162 E CA 1.516 57.881 56.400 -0.058 0.000 0.800 162 E CB 0.056 29.731 29.700 -0.042 0.000 0.746 162 E HN 0.326 nan 8.360 nan 0.000 0.452 163 V N 0.761 120.615 119.914 -0.101 0.000 2.453 163 V HA -0.186 3.938 4.120 0.008 0.000 0.247 163 V C 2.134 178.146 176.094 -0.138 0.000 1.048 163 V CA 1.309 63.531 62.300 -0.130 0.000 1.049 163 V CB -0.154 31.560 31.823 -0.181 0.000 0.672 163 V HN 0.325 nan 8.190 nan 0.000 0.457 164 L N -1.430 119.706 121.223 -0.144 0.000 2.575 164 L HA 0.263 4.608 4.340 0.008 0.000 0.228 164 L C 0.664 177.504 176.870 -0.050 0.000 1.075 164 L CA 0.136 54.907 54.840 -0.116 0.000 0.867 164 L CB -0.100 41.854 42.059 -0.175 0.000 1.097 164 L HN 0.257 nan 8.230 nan 0.000 0.485 165 E N 0.783 120.954 120.200 -0.048 0.000 2.210 165 E HA -0.179 4.175 4.350 0.008 0.000 0.201 165 E C -2.173 174.437 176.600 0.016 0.000 1.339 165 E CA -0.295 56.096 56.400 -0.016 0.000 0.699 165 E CB -1.181 28.512 29.700 -0.012 0.000 1.126 165 E HN 0.352 nan 8.360 nan 0.000 0.355 166 P HA -0.026 nan 4.420 nan 0.000 0.277 166 P C 0.351 177.707 177.300 0.094 0.000 1.271 166 P CA -0.103 63.059 63.100 0.103 0.000 0.795 166 P CB 0.672 32.475 31.700 0.172 0.000 1.101 167 Q N -0.765 119.110 119.800 0.124 0.000 2.226 167 Q HA 0.105 4.450 4.340 0.008 0.000 0.204 167 Q C 0.952 177.040 176.000 0.146 0.000 0.975 167 Q CA 1.305 57.176 55.803 0.114 0.000 0.866 167 Q CB -0.171 28.634 28.738 0.112 0.000 0.915 167 Q HN 0.716 nan 8.270 nan 0.000 0.440 168 G N -0.791 108.118 108.800 0.182 0.000 2.489 168 G HA2 0.415 4.379 3.960 0.008 0.000 0.291 168 G HA3 0.415 4.379 3.960 0.008 0.000 0.291 168 G C -2.221 172.608 174.900 -0.118 0.000 1.487 168 G CA -0.462 44.754 45.100 0.192 0.000 0.795 168 G HN -0.001 nan 8.290 nan 0.000 0.513 169 V N -0.446 119.179 119.914 -0.482 0.000 2.932 169 V HA 0.964 5.089 4.120 0.008 0.000 0.307 169 V C -0.198 175.279 176.094 -1.027 0.000 1.147 169 V CA 0.397 62.154 62.300 -0.905 0.000 0.951 169 V CB 2.107 33.701 31.823 -0.383 0.000 1.031 169 V HN 1.936 nan 8.190 nan 0.000 0.426 170 G N 3.919 111.952 108.800 -1.278 0.000 2.617 170 G HA2 0.682 4.647 3.960 0.008 0.000 0.306 170 G HA3 0.682 4.647 3.960 0.008 0.000 0.306 170 G C -1.802 172.927 174.900 -0.284 0.000 1.360 170 G CA -0.568 44.201 45.100 -0.552 0.000 0.983 170 G HN 1.002 nan 8.290 nan 0.000 0.496 171 V N 1.449 121.391 119.914 0.047 0.000 2.638 171 V HA 0.621 4.745 4.120 0.008 0.000 0.306 171 V C -0.566 175.658 176.094 0.217 0.000 1.052 171 V CA -0.734 61.639 62.300 0.121 0.000 0.885 171 V CB 1.957 33.775 31.823 -0.009 0.000 0.999 171 V HN 0.604 nan 8.190 nan 0.000 0.424 172 V N 4.982 125.051 119.914 0.258 0.000 2.531 172 V HA 0.545 4.669 4.120 0.008 0.000 0.301 172 V C -0.500 175.660 176.094 0.110 0.000 1.034 172 V CA -0.562 61.855 62.300 0.194 0.000 0.865 172 V CB 2.130 34.078 31.823 0.210 0.000 0.995 172 V HN 0.614 nan 8.190 nan 0.000 0.424 173 V N 4.309 124.255 119.914 0.053 0.000 2.417 173 V HA 0.533 4.657 4.120 0.008 0.000 0.291 173 V C -0.251 175.905 176.094 0.103 0.000 1.024 173 V CA -0.548 61.749 62.300 -0.005 0.000 0.861 173 V CB 1.820 33.573 31.823 -0.117 0.000 0.985 173 V HN 0.966 nan 8.190 nan 0.000 0.436 174 E N 2.971 123.268 120.200 0.162 0.000 2.191 174 E HA 0.710 5.065 4.350 0.008 0.000 0.263 174 E C -0.304 176.441 176.600 0.243 0.000 0.881 174 E CA -0.343 56.169 56.400 0.186 0.000 0.757 174 E CB 1.784 31.587 29.700 0.171 0.000 1.147 174 E HN 0.872 nan 8.360 nan 0.000 0.414 175 G N 1.656 110.591 108.800 0.226 0.000 2.690 175 G HA2 0.527 4.492 3.960 0.008 0.000 0.291 175 G HA3 0.527 4.492 3.960 0.008 0.000 0.291 175 G C -0.935 173.959 174.900 -0.009 0.000 1.403 175 G CA -0.537 44.628 45.100 0.108 0.000 0.864 175 G HN 0.522 nan 8.290 nan 0.000 0.480 176 V N -1.584 118.138 119.914 -0.320 0.000 2.547 176 V HA 0.665 4.789 4.120 0.008 0.000 0.299 176 V C -0.570 175.318 176.094 -0.344 0.000 1.040 176 V CA -0.999 61.141 62.300 -0.267 0.000 0.913 176 V CB 1.482 33.045 31.823 -0.432 0.000 0.992 176 V HN 0.763 nan 8.190 nan 0.000 0.449 177 H N 4.418 123.427 119.070 -0.102 0.000 2.587 177 H HA 0.426 4.986 4.556 0.007 0.000 0.325 177 H C 0.519 175.855 175.328 0.014 0.000 1.012 177 H CA -0.541 55.513 56.048 0.011 0.000 1.213 177 H CB 2.337 32.086 29.762 -0.022 0.000 1.431 177 H HN 0.623 nan 8.280 nan 0.000 0.492 178 L N 1.968 123.281 121.223 0.150 0.000 2.191 178 L HA -0.184 4.160 4.340 0.008 0.000 0.212 178 L C 2.505 179.427 176.870 0.085 0.000 1.103 178 L CA 1.003 55.924 54.840 0.134 0.000 0.769 178 L CB -0.255 41.919 42.059 0.192 0.000 0.908 178 L HN 0.690 nan 8.230 nan 0.000 0.438 179 C N -2.084 117.264 119.300 0.078 0.000 2.472 179 C HA -0.015 4.449 4.460 0.008 0.000 0.278 179 C C 2.241 177.162 174.990 -0.115 0.000 1.447 179 C CA -0.141 58.823 59.018 -0.089 0.000 1.773 179 C CB -0.803 26.807 27.740 -0.215 0.000 1.793 179 C HN 0.500 nan 8.230 nan 0.000 0.544 180 M N -0.548 119.040 119.600 -0.021 0.000 2.421 180 M HA 0.273 4.758 4.480 0.008 0.000 0.258 180 M C 1.955 178.246 176.300 -0.015 0.000 1.122 180 M CA 0.710 55.992 55.300 -0.031 0.000 1.078 180 M CB 0.120 32.708 32.600 -0.021 0.000 1.380 180 M HN 0.365 nan 8.290 nan 0.000 0.499 181 M N -1.173 118.430 119.600 0.005 0.000 2.691 181 M HA 0.131 4.616 4.480 0.008 0.000 0.261 181 M C 1.908 178.214 176.300 0.010 0.000 1.227 181 M CA 0.941 56.243 55.300 0.004 0.000 1.197 181 M CB 0.081 32.689 32.600 0.014 0.000 1.294 181 M HN 0.147 nan 8.290 nan 0.000 0.508 182 M N 0.496 120.111 119.600 0.025 0.000 2.419 182 M HA 0.029 4.514 4.480 0.008 0.000 0.264 182 M C 0.688 177.001 176.300 0.021 0.000 1.082 182 M CA 0.972 56.291 55.300 0.033 0.000 1.119 182 M CB 0.162 32.795 32.600 0.056 0.000 1.398 182 M HN 0.216 nan 8.290 nan 0.000 0.453 183 R N -2.055 118.445 120.500 0.000 0.000 2.909 183 R HA 0.713 5.057 4.340 0.008 0.000 0.262 183 R C 0.457 176.742 176.300 -0.025 0.000 1.095 183 R CA -0.470 55.627 56.100 -0.005 0.000 0.965 183 R CB 0.053 30.352 30.300 -0.002 0.000 1.300 183 R HN 0.040 nan 8.270 nan 0.000 0.442 184 G N 0.028 108.818 108.800 -0.016 0.000 2.622 184 G HA2 -0.398 3.566 3.960 0.008 0.000 0.307 184 G HA3 -0.398 3.566 3.960 0.008 0.000 0.307 184 G C 1.030 175.923 174.900 -0.010 0.000 1.226 184 G CA 1.722 46.813 45.100 -0.015 0.000 0.997 184 G HN 1.421 nan 8.290 nan 0.000 0.551 185 V N -1.697 118.207 119.914 -0.017 0.000 2.720 185 V HA 0.148 4.273 4.120 0.008 0.000 0.256 185 V C 1.318 177.405 176.094 -0.011 0.000 1.082 185 V CA 2.604 64.897 62.300 -0.012 0.000 1.101 185 V CB -1.051 30.762 31.823 -0.017 0.000 0.693 185 V HN 1.123 nan 8.190 nan 0.000 0.479 186 E N -0.694 119.497 120.200 -0.015 0.000 2.539 186 E HA -0.199 4.155 4.350 0.008 0.000 0.253 186 E C -0.206 176.381 176.600 -0.021 0.000 1.145 186 E CA 0.514 56.906 56.400 -0.014 0.000 0.738 186 E CB -0.878 28.817 29.700 -0.008 0.000 1.308 186 E HN 0.657 nan 8.360 nan 0.000 0.409 187 K N 0.701 121.089 120.400 -0.021 0.000 2.326 187 K HA 0.065 4.390 4.320 0.008 0.000 0.275 187 K C 1.215 177.785 176.600 -0.050 0.000 1.018 187 K CA 0.194 56.468 56.287 -0.022 0.000 0.962 187 K CB 0.832 33.328 32.500 -0.007 0.000 0.953 187 K HN 0.152 nan 8.250 nan 0.000 0.475 188 Q N 0.841 120.575 119.800 -0.109 0.000 2.394 188 Q HA 0.029 4.374 4.340 0.008 0.000 0.218 188 Q C 1.130 176.981 176.000 -0.249 0.000 0.907 188 Q CA 0.923 56.596 55.803 -0.216 0.000 0.919 188 Q CB 0.360 28.885 28.738 -0.356 0.000 1.051 188 Q HN 0.538 nan 8.270 nan 0.000 0.538 189 H N -0.237 118.835 119.070 0.003 0.000 2.539 189 H HA 0.237 4.796 4.556 0.006 0.000 0.269 189 H C 0.338 175.665 175.328 -0.002 0.000 0.980 189 H CA 0.002 56.051 56.048 0.001 0.000 1.152 189 H CB 0.721 30.484 29.762 0.002 0.000 1.407 189 H HN -0.024 nan 8.280 nan 0.000 0.564 190 S N 1.459 117.207 115.700 0.081 0.000 2.584 190 S HA 0.405 4.880 4.470 0.008 0.000 0.273 190 S C 0.334 174.957 174.600 0.037 0.000 1.311 190 S CA -0.725 57.505 58.200 0.049 0.000 1.034 190 S CB 0.748 63.961 63.200 0.022 0.000 0.939 190 S HN 0.589 nan 8.310 nan 0.000 0.513 191 R N 1.427 121.950 120.500 0.039 0.000 2.668 191 R HA 0.595 4.940 4.340 0.008 0.000 0.272 191 R C -1.583 174.750 176.300 0.056 0.000 1.019 191 R CA -0.898 55.233 56.100 0.053 0.000 0.894 191 R CB 1.054 31.378 30.300 0.041 0.000 1.228 191 R HN 0.451 nan 8.270 nan 0.000 0.460 192 T N 1.595 116.208 114.554 0.099 0.000 2.823 192 T HA 0.438 4.793 4.350 0.008 0.000 0.279 192 T C -0.711 174.050 174.700 0.103 0.000 0.998 192 T CA -0.619 61.524 62.100 0.071 0.000 0.994 192 T CB 1.782 70.662 68.868 0.019 0.000 0.960 192 T HN 0.333 nan 8.240 nan 0.000 0.448 193 V N 3.901 123.854 119.914 0.065 0.000 2.448 193 V HA 0.714 4.838 4.120 0.008 0.000 0.295 193 V C 0.341 176.468 176.094 0.055 0.000 1.025 193 V CA -0.744 61.600 62.300 0.073 0.000 0.859 193 V CB 1.709 33.567 31.823 0.058 0.000 0.988 193 V HN 1.131 nan 8.190 nan 0.000 0.431 194 T N 1.094 115.686 114.554 0.062 0.000 2.916 194 T HA 0.911 5.266 4.350 0.008 0.000 0.292 194 T C -0.390 174.341 174.700 0.052 0.000 1.055 194 T CA -0.497 61.629 62.100 0.044 0.000 1.009 194 T CB 2.121 71.010 68.868 0.035 0.000 1.118 194 T HN 0.916 nan 8.240 nan 0.000 0.497 195 S N -0.275 115.454 115.700 0.049 0.000 2.625 195 S HA 0.888 5.362 4.470 0.008 0.000 0.271 195 S C -1.350 173.281 174.600 0.053 0.000 1.161 195 S CA -0.806 57.436 58.200 0.071 0.000 0.820 195 S CB 1.313 64.578 63.200 0.110 0.000 1.137 195 S HN 1.875 nan 8.310 nan 0.000 0.470 196 A N 1.405 124.262 122.820 0.062 0.000 2.437 196 A HA 0.734 5.058 4.320 0.008 0.000 0.293 196 A C -1.193 176.422 177.584 0.052 0.000 1.038 196 A CA -0.654 51.402 52.037 0.031 0.000 0.708 196 A CB 1.334 20.322 19.000 -0.021 0.000 1.251 196 A HN 0.703 nan 8.150 nan 0.000 0.409 197 M N 3.148 122.789 119.600 0.067 0.000 2.259 197 M HA 0.558 5.042 4.480 0.008 0.000 0.304 197 M C -1.164 175.179 176.300 0.072 0.000 1.019 197 M CA -0.142 55.223 55.300 0.109 0.000 0.922 197 M CB 0.957 33.669 32.600 0.186 0.000 1.600 197 M HN 0.621 nan 8.290 nan 0.000 0.433 198 L N 0.893 122.145 121.223 0.049 0.000 2.354 198 L HA 0.900 5.245 4.340 0.008 0.000 0.264 198 L C 1.001 177.925 176.870 0.090 0.000 1.008 198 L CA -0.510 54.352 54.840 0.035 0.000 0.819 198 L CB 2.093 44.136 42.059 -0.027 0.000 1.339 198 L HN 0.939 nan 8.230 nan 0.000 0.420 199 G N 0.914 109.760 108.800 0.078 0.000 2.583 199 G HA2 -0.323 3.642 3.960 0.008 0.000 0.292 199 G HA3 -0.323 3.642 3.960 0.008 0.000 0.292 199 G C 0.919 175.902 174.900 0.138 0.000 1.203 199 G CA 0.786 45.945 45.100 0.098 0.000 0.987 199 G HN 1.031 nan 8.290 nan 0.000 0.554 200 V N -2.230 117.787 119.914 0.172 0.000 2.720 200 V HA 0.053 4.178 4.120 0.008 0.000 0.256 200 V C 2.476 178.643 176.094 0.121 0.000 1.082 200 V CA 2.862 65.238 62.300 0.128 0.000 1.101 200 V CB -0.934 30.944 31.823 0.091 0.000 0.693 200 V HN 0.592 nan 8.190 nan 0.000 0.479 201 F N 0.408 120.365 119.950 0.011 0.000 2.325 201 F HA 0.073 4.604 4.527 0.006 0.000 0.299 201 F C 2.783 178.605 175.800 0.037 0.000 1.090 201 F CA 1.774 59.787 58.000 0.022 0.000 1.392 201 F CB -0.097 38.898 39.000 -0.008 0.000 1.053 201 F HN 0.056 nan 8.300 nan 0.000 0.521 202 R N 0.283 120.901 120.500 0.195 0.000 2.105 202 R HA -0.046 4.298 4.340 0.008 0.000 0.214 202 R C 1.822 178.164 176.300 0.070 0.000 1.091 202 R CA 0.898 57.067 56.100 0.116 0.000 1.007 202 R CB 0.058 30.413 30.300 0.091 0.000 0.912 202 R HN 0.071 nan 8.270 nan 0.000 0.450 203 E N 0.496 120.733 120.200 0.062 0.000 2.230 203 E HA -0.045 4.310 4.350 0.008 0.000 0.192 203 E C 0.041 176.650 176.600 0.015 0.000 0.987 203 E CA 0.396 56.818 56.400 0.035 0.000 0.841 203 E CB -0.093 29.628 29.700 0.035 0.000 0.783 203 E HN 0.162 nan 8.360 nan 0.000 0.481 204 N N 1.380 120.080 118.700 0.001 0.000 2.511 204 N HA -0.004 4.741 4.740 0.008 0.000 0.249 204 N C 0.686 176.169 175.510 -0.045 0.000 0.971 204 N CA -0.039 52.993 53.050 -0.029 0.000 0.938 204 N CB 1.670 40.126 38.487 -0.052 0.000 1.131 204 N HN -0.191 nan 8.380 nan 0.000 0.505 205 Q N 3.596 123.379 119.800 -0.028 0.000 2.077 205 Q HA -0.122 4.223 4.340 0.008 0.000 0.206 205 Q C 0.956 176.929 176.000 -0.045 0.000 0.989 205 Q CA 1.860 57.648 55.803 -0.025 0.000 0.853 205 Q CB 0.217 28.945 28.738 -0.017 0.000 0.907 205 Q HN 0.412 nan 8.270 nan 0.000 0.418 206 K N -0.575 119.792 120.400 -0.055 0.000 2.097 206 K HA -0.050 4.275 4.320 0.008 0.000 0.206 206 K C 2.181 178.720 176.600 -0.101 0.000 1.049 206 K CA 1.636 57.884 56.287 -0.066 0.000 0.933 206 K CB -0.785 31.681 32.500 -0.057 0.000 0.717 206 K HN 0.305 nan 8.250 nan 0.000 0.442 207 T N 1.155 115.619 114.554 -0.150 0.000 2.674 207 T HA -0.150 4.205 4.350 0.008 0.000 0.265 207 T C 2.026 176.530 174.700 -0.327 0.000 1.039 207 T CA 1.497 63.428 62.100 -0.282 0.000 1.150 207 T CB -0.119 68.511 68.868 -0.396 0.000 0.864 207 T HN 0.291 nan 8.240 nan 0.000 0.427 208 R N 0.885 121.250 120.500 -0.224 0.000 2.081 208 R HA -0.106 4.239 4.340 0.008 0.000 0.235 208 R C 2.428 178.753 176.300 0.041 0.000 1.131 208 R CA 1.732 57.814 56.100 -0.030 0.000 0.960 208 R CB -0.163 30.171 30.300 0.057 0.000 0.856 208 R HN 0.481 nan 8.270 nan 0.000 0.436 209 E N 0.129 120.315 120.200 -0.023 0.000 2.077 209 E HA -0.258 4.097 4.350 0.008 0.000 0.193 209 E C 1.820 178.387 176.600 -0.055 0.000 0.989 209 E CA 1.527 57.904 56.400 -0.038 0.000 0.800 209 E CB 0.032 29.703 29.700 -0.048 0.000 0.746 209 E HN 0.441 nan 8.360 nan 0.000 0.452 210 E N -0.233 119.932 120.200 -0.058 0.000 2.077 210 E HA -0.213 4.141 4.350 0.008 0.000 0.193 210 E C 1.890 178.502 176.600 0.020 0.000 0.989 210 E CA 1.129 57.483 56.400 -0.078 0.000 0.800 210 E CB -0.278 29.383 29.700 -0.065 0.000 0.746 210 E HN 0.390 nan 8.360 nan 0.000 0.452 211 F N 0.942 120.875 119.950 -0.029 0.000 2.102 211 F HA -0.162 4.371 4.527 0.011 0.000 0.298 211 F C 1.877 177.738 175.800 0.101 0.000 1.105 211 F CA 1.118 59.194 58.000 0.127 0.000 1.239 211 F CB -0.007 39.119 39.000 0.211 0.000 0.991 211 F HN -0.005 nan 8.300 nan 0.000 0.474 212 L N -0.221 120.846 121.223 -0.261 0.000 2.083 212 L HA -0.213 4.132 4.340 0.008 0.000 0.209 212 L C 2.517 179.242 176.870 -0.242 0.000 1.083 212 L CA 1.223 55.839 54.840 -0.373 0.000 0.752 212 L CB -0.867 41.074 42.059 -0.198 0.000 0.899 212 L HN 0.137 nan 8.230 nan 0.000 0.433 213 S N -1.549 114.048 115.700 -0.172 0.000 2.382 213 S HA -0.163 4.311 4.470 0.008 0.000 0.228 213 S C 1.889 176.394 174.600 -0.159 0.000 1.027 213 S CA 0.767 58.865 58.200 -0.171 0.000 0.991 213 S CB -0.361 62.721 63.200 -0.196 0.000 0.823 213 S HN 0.441 nan 8.310 nan 0.000 0.469 214 H N 1.193 120.209 119.070 -0.091 0.000 2.456 214 H HA 0.086 4.645 4.556 0.006 0.000 0.296 214 H C 1.819 177.071 175.328 -0.127 0.000 1.079 214 H CA 0.859 56.869 56.048 -0.064 0.000 1.322 214 H CB -0.253 29.521 29.762 0.020 0.000 1.388 214 H HN 0.355 nan 8.280 nan 0.000 0.538 215 L N 0.032 121.183 121.223 -0.120 0.000 2.395 215 L HA 0.002 4.347 4.340 0.008 0.000 0.218 215 L C 1.327 178.082 176.870 -0.191 0.000 1.130 215 L CA 0.426 55.112 54.840 -0.257 0.000 0.826 215 L CB 0.022 41.816 42.059 -0.441 0.000 0.941 215 L HN 0.040 nan 8.230 nan 0.000 0.451 216 R N 0.000 120.423 120.500 -0.129 0.000 2.786 216 R HA 0.000 4.345 4.340 0.008 0.000 0.208 216 R CA 0.000 56.045 56.100 -0.091 0.000 0.921 216 R CB 0.000 30.250 30.300 -0.084 0.000 0.687 216 R HN 0.000 nan 8.270 nan 0.000 0.535