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_C 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 0.000 176.107 176.094 0.022 0.000 1.182 33 V CA 0.000 62.315 62.300 0.025 0.000 1.235 33 V CB 0.000 31.853 31.823 0.050 0.000 1.184 34 D N 4.174 124.581 120.400 0.012 0.000 2.383 34 D HA 0.317 4.960 4.640 0.005 0.000 0.245 34 D C 1.086 177.394 176.300 0.014 0.000 1.263 34 D CA 0.065 54.070 54.000 0.010 0.000 0.936 34 D CB 1.002 41.803 40.800 0.002 0.000 1.053 34 D HN 0.493 nan 8.370 nan 0.000 0.507 35 L N 2.815 124.050 121.223 0.021 0.000 2.083 35 L HA -0.120 4.223 4.340 0.005 0.000 0.209 35 L C 2.143 179.023 176.870 0.016 0.000 1.083 35 L CA 0.761 55.616 54.840 0.025 0.000 0.752 35 L CB -0.221 41.856 42.059 0.030 0.000 0.899 35 L HN 0.390 nan 8.230 nan 0.000 0.433 36 E N 0.157 120.364 120.200 0.012 0.000 2.118 36 E HA -0.242 4.111 4.350 0.005 0.000 0.195 36 E C 2.208 178.812 176.600 0.006 0.000 0.992 36 E CA 1.094 57.499 56.400 0.009 0.000 0.804 36 E CB -0.190 29.515 29.700 0.007 0.000 0.741 36 E HN 0.405 nan 8.360 nan 0.000 0.458 37 R N 0.427 120.928 120.500 0.002 0.000 2.092 37 R HA -0.018 4.324 4.340 0.005 0.000 0.231 37 R C 2.551 178.844 176.300 -0.011 0.000 1.119 37 R CA 0.639 56.736 56.100 -0.004 0.000 0.970 37 R CB -0.107 30.188 30.300 -0.008 0.000 0.864 37 R HN 0.119 nan 8.270 nan 0.000 0.440 38 L N 0.328 121.542 121.223 -0.015 0.000 2.093 38 L HA -0.177 4.166 4.340 0.005 0.000 0.208 38 L C 2.524 179.381 176.870 -0.021 0.000 1.085 38 L CA 1.362 56.180 54.840 -0.036 0.000 0.755 38 L CB -0.454 41.590 42.059 -0.025 0.000 0.904 38 L HN 0.313 nan 8.230 nan 0.000 0.435 39 Q N -0.130 119.671 119.800 0.001 0.000 2.096 39 Q HA -0.209 4.134 4.340 0.005 0.000 0.204 39 Q C 2.441 178.451 176.000 0.018 0.000 0.982 39 Q CA 1.693 57.503 55.803 0.012 0.000 0.850 39 Q CB -0.260 28.487 28.738 0.016 0.000 0.901 39 Q HN 0.570 nan 8.270 nan 0.000 0.422 40 A N 0.783 123.612 122.820 0.015 0.000 1.898 40 A HA -0.128 4.195 4.320 0.005 0.000 0.216 40 A C 2.071 179.675 177.584 0.034 0.000 1.181 40 A CA 0.962 53.012 52.037 0.022 0.000 0.620 40 A CB -0.578 18.431 19.000 0.015 0.000 0.819 40 A HN 0.259 nan 8.150 nan 0.000 0.442 41 L N -0.789 120.449 121.223 0.024 0.000 2.027 41 L HA -0.177 4.166 4.340 0.005 0.000 0.206 41 L C 3.083 180.008 176.870 0.092 0.000 1.074 41 L CA 1.123 55.990 54.840 0.046 0.000 0.745 41 L CB -0.560 41.495 42.059 -0.007 0.000 0.898 41 L HN 0.424 nan 8.230 nan 0.000 0.433 42 A N -0.070 122.772 122.820 0.037 0.000 1.969 42 A HA -0.115 4.208 4.320 0.005 0.000 0.218 42 A C 2.512 180.175 177.584 0.132 0.000 1.169 42 A CA 1.568 53.640 52.037 0.058 0.000 0.635 42 A CB -0.588 18.409 19.000 -0.005 0.000 0.810 42 A HN 0.403 nan 8.150 nan 0.000 0.445 43 A N -0.389 122.485 122.820 0.090 0.000 1.898 43 A HA -0.164 4.159 4.320 0.005 0.000 0.216 43 A C 2.022 179.663 177.584 0.094 0.000 1.181 43 A CA 1.725 53.810 52.037 0.080 0.000 0.620 43 A CB -0.458 18.572 19.000 0.051 0.000 0.819 43 A HN 0.640 nan 8.150 nan 0.000 0.442 44 E N -1.353 118.908 120.200 0.101 0.000 2.152 44 E HA -0.167 4.186 4.350 0.005 0.000 0.192 44 E C 1.830 178.493 176.600 0.104 0.000 0.983 44 E CA 0.599 57.047 56.400 0.080 0.000 0.818 44 E CB -0.222 29.517 29.700 0.066 0.000 0.758 44 E HN 0.802 nan 8.360 nan 0.000 0.467 45 W N 1.290 122.582 121.300 -0.014 0.000 2.358 45 W HA -0.198 4.465 4.660 0.005 0.000 0.303 45 W C 1.609 178.128 176.519 0.000 0.000 1.208 45 W CA 1.057 58.395 57.345 -0.011 0.000 1.274 45 W CB -0.265 29.183 29.460 -0.020 0.000 1.138 45 W HN 0.138 nan 8.180 nan 0.000 0.515 46 L N 0.609 121.975 121.223 0.239 0.000 2.042 46 L HA -0.311 4.032 4.340 0.005 0.000 0.210 46 L C 2.776 179.670 176.870 0.042 0.000 1.076 46 L CA 2.182 57.109 54.840 0.145 0.000 0.749 46 L CB -1.015 41.118 42.059 0.124 0.000 0.893 46 L HN 0.112 nan 8.230 nan 0.000 0.432 47 Q N -0.508 119.302 119.800 0.017 0.000 2.137 47 Q HA -0.103 4.240 4.340 0.005 0.000 0.198 47 Q C 2.062 178.027 176.000 -0.060 0.000 0.960 47 Q CA 1.365 57.159 55.803 -0.014 0.000 0.847 47 Q CB -0.517 28.218 28.738 -0.006 0.000 0.915 47 Q HN 0.276 nan 8.270 nan 0.000 0.448 48 V N 2.865 122.712 119.914 -0.113 0.000 2.407 48 V HA -0.237 3.886 4.120 0.005 0.000 0.248 48 V C 2.427 178.404 176.094 -0.195 0.000 1.055 48 V CA 1.885 64.080 62.300 -0.176 0.000 1.049 48 V CB -0.859 30.799 31.823 -0.277 0.000 0.662 48 V HN 0.621 nan 8.190 nan 0.000 0.455 49 I N -1.336 119.106 120.570 -0.215 0.000 3.291 49 I HA 0.345 4.518 4.170 0.005 0.000 0.279 49 I C 1.484 177.561 176.117 -0.068 0.000 1.294 49 I CA 1.050 62.256 61.300 -0.156 0.000 1.428 49 I CB -0.444 37.481 38.000 -0.125 0.000 1.070 49 I HN 0.366 nan 8.210 nan 0.000 0.478 50 G N 0.535 109.302 108.800 -0.054 0.000 2.184 50 G HA2 -0.175 3.788 3.960 0.005 0.000 0.206 50 G HA3 -0.175 3.788 3.960 0.005 0.000 0.206 50 G C 0.010 174.906 174.900 -0.007 0.000 0.995 50 G CA -0.283 44.801 45.100 -0.027 0.000 0.651 50 G HN 0.404 nan 8.290 nan 0.000 0.511 51 E N 0.311 120.513 120.200 0.003 0.000 2.280 51 E HA 0.454 4.807 4.350 0.005 0.000 0.261 51 E C -0.866 175.744 176.600 0.017 0.000 1.088 51 E CA -0.504 55.907 56.400 0.019 0.000 0.915 51 E CB 1.210 30.934 29.700 0.041 0.000 1.141 51 E HN 0.148 nan 8.360 nan 0.000 0.433 52 D N 1.116 121.529 120.400 0.020 0.000 2.454 52 D HA 0.233 4.876 4.640 0.005 0.000 0.225 52 D C -2.035 174.280 176.300 0.024 0.000 1.081 52 D CA -2.231 51.780 54.000 0.018 0.000 0.864 52 D CB 1.210 42.018 40.800 0.014 0.000 1.040 52 D HN -0.070 nan 8.370 nan 0.000 0.517 53 P HA 0.032 nan 4.420 nan 0.000 0.223 53 P C 1.096 178.411 177.300 0.025 0.000 1.144 53 P CA 0.645 63.764 63.100 0.032 0.000 0.783 53 P CB 0.397 32.117 31.700 0.034 0.000 0.771 54 G N -1.207 107.605 108.800 0.019 0.000 3.042 54 G HA2 -0.039 3.924 3.960 0.005 0.000 0.212 54 G HA3 -0.039 3.924 3.960 0.005 0.000 0.212 54 G C 0.594 175.503 174.900 0.014 0.000 1.166 54 G CA -0.273 44.836 45.100 0.015 0.000 0.767 54 G HN 0.201 nan 8.290 nan 0.000 0.546 55 R N 0.641 121.150 120.500 0.016 0.000 2.590 55 R HA 0.141 4.484 4.340 0.005 0.000 0.274 55 R C 1.715 178.023 176.300 0.014 0.000 1.061 55 R CA 0.084 56.193 56.100 0.015 0.000 1.081 55 R CB 0.582 30.892 30.300 0.017 0.000 0.984 55 R HN 0.173 nan 8.270 nan 0.000 0.448 56 E N 3.102 123.308 120.200 0.011 0.000 2.068 56 E HA -0.218 4.135 4.350 0.005 0.000 0.207 56 E C 1.477 178.084 176.600 0.010 0.000 1.032 56 E CA 2.496 58.902 56.400 0.009 0.000 0.839 56 E CB -0.630 29.074 29.700 0.007 0.000 0.758 56 E HN 0.869 nan 8.360 nan 0.000 0.457 57 G N -0.639 108.168 108.800 0.012 0.000 2.679 57 G HA2 -0.078 3.885 3.960 0.005 0.000 0.212 57 G HA3 -0.078 3.885 3.960 0.005 0.000 0.212 57 G C 1.286 176.197 174.900 0.017 0.000 1.137 57 G CA 0.659 45.766 45.100 0.012 0.000 0.787 57 G HN 0.311 nan 8.290 nan 0.000 0.534 58 L N -0.286 120.950 121.223 0.021 0.000 2.664 58 L HA 0.319 4.662 4.340 0.005 0.000 0.233 58 L C 2.338 179.224 176.870 0.027 0.000 1.113 58 L CA -0.198 54.659 54.840 0.029 0.000 0.896 58 L CB 0.033 42.114 42.059 0.036 0.000 1.163 58 L HN 0.120 nan 8.230 nan 0.000 0.497 59 L N 0.352 121.587 121.223 0.020 0.000 2.013 59 L HA -0.254 4.089 4.340 0.005 0.000 0.212 59 L C 1.900 178.780 176.870 0.017 0.000 1.073 59 L CA 1.769 56.620 54.840 0.017 0.000 0.753 59 L CB -0.404 41.662 42.059 0.012 0.000 0.890 59 L HN 0.274 nan 8.230 nan 0.000 0.432 60 K N -1.265 119.143 120.400 0.015 0.000 2.404 60 K HA 0.075 4.398 4.320 0.005 0.000 0.194 60 K C 1.745 178.355 176.600 0.017 0.000 1.023 60 K CA 0.151 56.445 56.287 0.013 0.000 1.094 60 K CB 0.212 32.716 32.500 0.006 0.000 0.841 60 K HN 0.190 nan 8.250 nan 0.000 0.523 61 T N 1.857 116.426 114.554 0.024 0.000 2.674 61 T HA -0.085 4.268 4.350 0.005 0.000 0.265 61 T C -1.016 173.706 174.700 0.037 0.000 1.039 61 T CA 1.130 63.249 62.100 0.032 0.000 1.150 61 T CB -0.810 68.084 68.868 0.043 0.000 0.864 61 T HN 0.095 nan 8.240 nan 0.000 0.427 62 P HA -0.114 nan 4.420 nan 0.000 0.216 62 P C 1.439 178.758 177.300 0.032 0.000 1.150 62 P CA 1.174 64.295 63.100 0.036 0.000 0.843 62 P CB 0.017 31.738 31.700 0.035 0.000 0.787 63 E N -0.350 119.866 120.200 0.027 0.000 2.046 63 E HA -0.175 4.178 4.350 0.005 0.000 0.190 63 E C 2.112 178.730 176.600 0.030 0.000 0.982 63 E CA 0.848 57.263 56.400 0.025 0.000 0.800 63 E CB -0.146 29.564 29.700 0.016 0.000 0.756 63 E HN 0.051 nan 8.360 nan 0.000 0.449 64 R N 0.052 120.566 120.500 0.024 0.000 2.105 64 R HA -0.127 4.216 4.340 0.005 0.000 0.239 64 R C 2.429 178.757 176.300 0.046 0.000 1.135 64 R CA 1.449 57.560 56.100 0.019 0.000 0.967 64 R CB -0.232 30.072 30.300 0.007 0.000 0.861 64 R HN 0.156 nan 8.270 nan 0.000 0.442 65 V N 0.776 120.734 119.914 0.074 0.000 2.427 65 V HA -0.194 3.929 4.120 0.005 0.000 0.248 65 V C 2.428 178.648 176.094 0.210 0.000 1.051 65 V CA 1.796 64.186 62.300 0.150 0.000 1.048 65 V CB -0.635 31.255 31.823 0.113 0.000 0.666 65 V HN 0.385 nan 8.190 nan 0.000 0.456 66 A N 0.201 123.091 122.820 0.118 0.000 1.877 66 A HA -0.247 4.076 4.320 0.005 0.000 0.216 66 A C 2.299 179.967 177.584 0.141 0.000 1.186 66 A CA 2.071 54.176 52.037 0.113 0.000 0.620 66 A CB -0.438 18.597 19.000 0.058 0.000 0.822 66 A HN 0.542 nan 8.150 nan 0.000 0.443 67 K N -0.278 120.180 120.400 0.096 0.000 2.057 67 K HA -0.031 4.292 4.320 0.005 0.000 0.207 67 K C 2.330 178.989 176.600 0.098 0.000 1.049 67 K CA 1.051 57.385 56.287 0.079 0.000 0.931 67 K CB -0.349 32.167 32.500 0.028 0.000 0.714 67 K HN 0.442 nan 8.250 nan 0.000 0.440 68 A N 0.879 123.748 122.820 0.081 0.000 1.865 68 A HA -0.183 4.140 4.320 0.005 0.000 0.217 68 A C 1.799 179.398 177.584 0.025 0.000 1.191 68 A CA 1.416 53.465 52.037 0.019 0.000 0.623 68 A CB -1.013 17.969 19.000 -0.031 0.000 0.826 68 A HN 0.448 nan 8.150 nan 0.000 0.444 69 W N -0.379 120.943 121.300 0.038 0.000 2.425 69 W HA 0.071 4.735 4.660 0.006 0.000 0.277 69 W C 2.671 179.224 176.519 0.057 0.000 1.231 69 W CA 1.189 58.556 57.345 0.037 0.000 1.248 69 W CB -0.108 29.352 29.460 -0.001 0.000 1.117 69 W HN 0.422 nan 8.180 nan 0.000 0.568 70 A N -0.598 122.369 122.820 0.246 0.000 1.898 70 A HA -0.180 4.142 4.320 0.005 0.000 0.216 70 A C 1.773 179.439 177.584 0.138 0.000 1.181 70 A CA 1.385 53.526 52.037 0.174 0.000 0.620 70 A CB -1.158 17.926 19.000 0.140 0.000 0.819 70 A HN 0.333 nan 8.150 nan 0.000 0.442 71 F N 0.538 120.482 119.950 -0.011 0.000 2.163 71 F HA -0.002 4.528 4.527 0.004 0.000 0.297 71 F C 1.709 177.451 175.800 -0.095 0.000 1.094 71 F CA 1.325 59.290 58.000 -0.058 0.000 1.290 71 F CB -0.132 38.818 39.000 -0.084 0.000 1.017 71 F HN 0.097 nan 8.300 nan 0.000 0.483 72 L N -0.007 121.185 121.223 -0.052 0.000 2.456 72 L HA -0.088 4.255 4.340 0.005 0.000 0.224 72 L C 1.557 178.310 176.870 -0.194 0.000 1.148 72 L CA 1.444 56.151 54.840 -0.222 0.000 0.825 72 L CB -0.902 40.911 42.059 -0.410 0.000 0.937 72 L HN 0.366 nan 8.230 nan 0.000 0.450 73 T N -4.653 109.858 114.554 -0.070 0.000 3.091 73 T HA 0.077 4.430 4.350 0.005 0.000 0.277 73 T C 1.591 176.295 174.700 0.008 0.000 0.996 73 T CA -0.508 61.622 62.100 0.051 0.000 0.897 73 T CB 0.035 69.099 68.868 0.327 0.000 1.109 73 T HN 0.334 nan 8.240 nan 0.000 0.534 74 R N 1.345 121.761 120.500 -0.140 0.000 2.241 74 R HA 0.091 4.434 4.340 0.005 0.000 0.224 74 R C 2.284 178.471 176.300 -0.187 0.000 1.101 74 R CA 1.397 57.408 56.100 -0.148 0.000 0.995 74 R CB -1.174 28.976 30.300 -0.251 0.000 0.870 74 R HN 0.337 nan 8.270 nan 0.000 0.463 75 G N 0.703 109.323 108.800 -0.298 0.000 2.450 75 G HA2 -0.272 3.691 3.960 0.005 0.000 0.220 75 G HA3 -0.272 3.691 3.960 0.005 0.000 0.220 75 G C 0.683 175.396 174.900 -0.312 0.000 1.130 75 G CA 0.590 45.467 45.100 -0.371 0.000 0.760 75 G HN 0.357 nan 8.290 nan 0.000 0.557 76 Y N 0.505 120.724 120.300 -0.136 0.000 2.274 76 Y HA 0.025 4.578 4.550 0.006 0.000 0.290 76 Y C 2.759 178.601 175.900 -0.097 0.000 1.145 76 Y CA 0.960 59.001 58.100 -0.098 0.000 1.203 76 Y CB 0.000 38.432 38.460 -0.046 0.000 0.984 76 Y HN 0.090 nan 8.280 nan 0.000 0.533 77 R N 0.218 120.750 120.500 0.054 0.000 2.356 77 R HA 0.108 4.451 4.340 0.005 0.000 0.234 77 R C -0.006 176.264 176.300 -0.050 0.000 0.929 77 R CA 0.009 56.112 56.100 0.005 0.000 1.084 77 R CB 0.061 30.368 30.300 0.011 0.000 1.105 77 R HN 0.385 nan 8.270 nan 0.000 0.515 78 Q N 0.619 120.358 119.800 -0.102 0.000 2.215 78 Q HA 0.381 4.724 4.340 0.005 0.000 0.256 78 Q C -0.438 175.486 176.000 -0.126 0.000 0.972 78 Q CA -0.609 55.117 55.803 -0.129 0.000 0.889 78 Q CB 1.858 30.482 28.738 -0.189 0.000 1.281 78 Q HN 0.001 nan 8.270 nan 0.000 0.456 79 R N 1.350 121.786 120.500 -0.107 0.000 2.437 79 R HA 0.170 4.513 4.340 0.005 0.000 0.310 79 R C 0.494 176.737 176.300 -0.097 0.000 0.955 79 R CA -0.514 55.533 56.100 -0.088 0.000 0.851 79 R CB 1.193 31.458 30.300 -0.058 0.000 1.161 79 R HN 0.529 nan 8.270 nan 0.000 0.446 80 L N 2.877 124.046 121.223 -0.089 0.000 2.129 80 L HA -0.222 4.121 4.340 0.005 0.000 0.212 80 L C 2.026 178.852 176.870 -0.073 0.000 1.087 80 L CA 2.007 56.803 54.840 -0.073 0.000 0.757 80 L CB -0.358 41.691 42.059 -0.017 0.000 0.896 80 L HN 0.741 nan 8.230 nan 0.000 0.434 81 E N -0.799 119.363 120.200 -0.064 0.000 2.106 81 E HA -0.222 4.131 4.350 0.005 0.000 0.192 81 E C 1.906 178.464 176.600 -0.069 0.000 0.984 81 E CA 1.311 57.672 56.400 -0.065 0.000 0.806 81 E CB -0.008 29.661 29.700 -0.051 0.000 0.750 81 E HN 0.691 nan 8.360 nan 0.000 0.458 82 E N -0.222 119.938 120.200 -0.066 0.000 2.112 82 E HA -0.102 4.251 4.350 0.005 0.000 0.190 82 E C 2.189 178.746 176.600 -0.071 0.000 0.979 82 E CA 0.821 57.184 56.400 -0.062 0.000 0.814 82 E CB 0.242 29.908 29.700 -0.056 0.000 0.762 82 E HN 0.109 nan 8.360 nan 0.000 0.460 83 V N 1.123 120.985 119.914 -0.086 0.000 2.295 83 V HA -0.217 3.906 4.120 0.005 0.000 0.246 83 V C 2.257 178.291 176.094 -0.099 0.000 1.049 83 V CA 1.366 63.611 62.300 -0.093 0.000 1.024 83 V CB -0.247 31.509 31.823 -0.113 0.000 0.648 83 V HN 0.136 nan 8.190 nan 0.000 0.447 84 V N -0.425 119.420 119.914 -0.115 0.000 2.871 84 V HA 0.157 4.280 4.120 0.005 0.000 0.256 84 V C 1.681 177.696 176.094 -0.133 0.000 1.082 84 V CA 1.170 63.381 62.300 -0.148 0.000 1.105 84 V CB -1.029 30.690 31.823 -0.173 0.000 0.713 84 V HN 0.766 nan 8.190 nan 0.000 0.473 85 G N 0.679 109.419 108.800 -0.100 0.000 2.574 85 G HA2 -0.239 3.724 3.960 0.005 0.000 0.286 85 G HA3 -0.239 3.724 3.960 0.005 0.000 0.286 85 G C 0.784 175.625 174.900 -0.098 0.000 1.212 85 G CA 0.129 45.181 45.100 -0.080 0.000 0.979 85 G HN 1.014 nan 8.290 nan 0.000 0.557 86 G N -0.132 108.613 108.800 -0.092 0.000 3.453 86 G HA2 0.604 4.567 3.960 0.005 0.000 0.263 86 G HA3 0.604 4.567 3.960 0.005 0.000 0.263 86 G C 0.850 175.623 174.900 -0.212 0.000 1.060 86 G CA 1.176 46.209 45.100 -0.112 0.000 0.793 86 G HN 1.831 nan 8.290 nan 0.000 0.532 87 A N 1.040 123.695 122.820 -0.274 0.000 3.004 87 A HA 0.460 4.783 4.320 0.005 0.000 0.254 87 A C 0.433 177.462 177.584 -0.924 0.000 1.857 87 A CA 0.051 51.751 52.037 -0.561 0.000 1.460 87 A CB -1.044 17.792 19.000 -0.273 0.000 0.963 87 A HN 0.847 nan 8.150 nan 0.000 0.624 88 V N -2.039 117.345 119.914 -0.882 0.000 2.376 88 V HA 0.830 4.953 4.120 0.005 0.000 0.287 88 V C -0.870 174.865 176.094 -0.599 0.000 1.015 88 V CA -0.987 60.926 62.300 -0.646 0.000 0.834 88 V CB 0.113 31.750 31.823 -0.311 0.000 1.001 88 V HN 0.256 nan 8.190 nan 0.000 0.428 89 F N 3.889 123.845 119.950 0.011 0.000 2.557 89 F HA 0.851 5.381 4.527 0.004 0.000 0.336 89 F C -2.372 173.448 175.800 0.033 0.000 1.058 89 F CA -3.112 54.901 58.000 0.022 0.000 0.988 89 F CB 1.103 40.121 39.000 0.030 0.000 1.275 89 F HN 0.279 nan 8.300 nan 0.000 0.488 90 P HA 0.243 nan 4.420 nan 0.000 0.271 90 P C -1.011 176.373 177.300 0.141 0.000 1.216 90 P CA -0.318 62.865 63.100 0.138 0.000 0.776 90 P CB 0.556 32.318 31.700 0.104 0.000 0.881 91 A N 3.080 125.966 122.820 0.110 0.000 2.488 91 A HA 0.052 4.375 4.320 0.005 0.000 0.249 91 A C 1.212 178.839 177.584 0.072 0.000 1.083 91 A CA 0.086 52.184 52.037 0.101 0.000 0.768 91 A CB -0.082 18.969 19.000 0.085 0.000 1.017 91 A HN 0.519 nan 8.150 nan 0.000 0.496 92 E N 1.521 121.760 120.200 0.064 0.000 2.371 92 E HA 0.146 4.499 4.350 0.005 0.000 0.194 92 E C 0.939 177.555 176.600 0.027 0.000 1.012 92 E CA 1.089 57.514 56.400 0.040 0.000 0.860 92 E CB 0.318 30.038 29.700 0.034 0.000 0.811 92 E HN 0.850 nan 8.360 nan 0.000 0.502 93 G N -0.001 108.815 108.800 0.026 0.000 2.548 93 G HA2 0.214 4.177 3.960 0.005 0.000 0.301 93 G HA3 0.214 4.177 3.960 0.005 0.000 0.301 93 G C -0.146 174.761 174.900 0.011 0.000 1.349 93 G CA 0.036 45.145 45.100 0.015 0.000 0.792 93 G HN 0.001 nan 8.290 nan 0.000 0.481 94 S N -0.860 114.844 115.700 0.006 0.000 2.554 94 S HA 0.297 4.770 4.470 0.005 0.000 0.226 94 S C 0.227 174.821 174.600 -0.009 0.000 0.980 94 S CA -0.127 58.077 58.200 0.006 0.000 0.939 94 S CB 0.332 63.540 63.200 0.014 0.000 0.832 94 S HN 0.421 nan 8.310 nan 0.000 0.486 95 E N 1.643 121.830 120.200 -0.021 0.000 2.374 95 E HA 0.189 4.542 4.350 0.005 0.000 0.260 95 E C -0.102 176.456 176.600 -0.069 0.000 1.101 95 E CA -0.352 56.032 56.400 -0.026 0.000 0.907 95 E CB 0.646 30.337 29.700 -0.014 0.000 1.014 95 E HN 0.438 nan 8.360 nan 0.000 0.427 96 M N 1.620 121.195 119.600 -0.041 0.000 2.249 96 M HA 0.028 4.511 4.480 0.005 0.000 0.340 96 M C -0.928 175.281 176.300 -0.152 0.000 1.166 96 M CA 0.106 55.368 55.300 -0.062 0.000 1.115 96 M CB 0.413 33.053 32.600 0.067 0.000 1.606 96 M HN 0.064 nan 8.290 nan 0.000 0.448 97 V N 5.800 125.527 119.914 -0.312 0.000 2.448 97 V HA 0.505 4.628 4.120 0.005 0.000 0.295 97 V C -0.701 175.276 176.094 -0.195 0.000 1.025 97 V CA -0.738 61.382 62.300 -0.299 0.000 0.859 97 V CB 1.836 33.376 31.823 -0.471 0.000 0.988 97 V HN 0.680 nan 8.190 nan 0.000 0.431 98 V N 5.424 125.267 119.914 -0.117 0.000 2.444 98 V HA 0.455 4.578 4.120 0.005 0.000 0.294 98 V C -0.381 175.685 176.094 -0.047 0.000 1.022 98 V CA -0.601 61.681 62.300 -0.030 0.000 0.850 98 V CB 2.048 33.896 31.823 0.042 0.000 0.992 98 V HN 0.590 nan 8.190 nan 0.000 0.426 99 V N 6.329 126.192 119.914 -0.085 0.000 2.293 99 V HA 0.410 4.533 4.120 0.005 0.000 0.275 99 V C 0.212 176.335 176.094 0.049 0.000 1.021 99 V CA -0.743 61.512 62.300 -0.076 0.000 0.815 99 V CB 0.990 32.658 31.823 -0.257 0.000 1.025 99 V HN 0.966 nan 8.190 nan 0.000 0.448 100 K N 2.324 122.799 120.400 0.125 0.000 2.185 100 K HA 0.812 5.135 4.320 0.005 0.000 0.240 100 K C 0.752 177.496 176.600 0.241 0.000 0.983 100 K CA -0.232 56.232 56.287 0.294 0.000 0.873 100 K CB 1.698 34.357 32.500 0.264 0.000 1.118 100 K HN 0.793 nan 8.250 nan 0.000 0.441 101 G N 0.073 109.056 108.800 0.306 0.000 2.176 101 G HA2 -0.221 3.742 3.960 0.005 0.000 0.252 101 G HA3 -0.221 3.742 3.960 0.005 0.000 0.252 101 G C -0.168 174.762 174.900 0.050 0.000 1.024 101 G CA 0.046 45.226 45.100 0.135 0.000 0.755 101 G HN 0.393 nan 8.290 nan 0.000 0.507 102 V N 2.794 122.718 119.914 0.016 0.000 2.381 102 V HA 0.252 4.375 4.120 0.005 0.000 0.257 102 V C 1.133 177.265 176.094 0.062 0.000 1.057 102 V CA -0.124 62.207 62.300 0.051 0.000 1.013 102 V CB 0.589 32.451 31.823 0.065 0.000 1.069 102 V HN 0.601 nan 8.190 nan 0.000 0.484 103 E N 6.187 126.421 120.200 0.056 0.000 2.415 103 E HA 0.215 4.568 4.350 0.005 0.000 0.262 103 E C -0.674 175.963 176.600 0.061 0.000 1.038 103 E CA -0.166 56.236 56.400 0.004 0.000 0.921 103 E CB 1.100 30.779 29.700 -0.035 0.000 0.950 103 E HN 0.535 nan 8.360 nan 0.000 0.438 104 F N 0.247 120.064 119.950 -0.221 0.000 2.626 104 F HA 0.683 5.213 4.527 0.004 0.000 0.311 104 F C -1.929 173.637 175.800 -0.390 0.000 1.088 104 F CA -1.277 56.619 58.000 -0.172 0.000 0.949 104 F CB 1.368 40.294 39.000 -0.124 0.000 1.322 104 F HN 0.293 nan 8.300 nan 0.000 0.461 105 Y N 0.900 121.088 120.300 -0.186 0.000 2.457 105 Y HA 0.655 5.208 4.550 0.005 0.000 0.343 105 Y C -0.013 175.755 175.900 -0.220 0.000 0.994 105 Y CA -0.727 57.181 58.100 -0.319 0.000 1.031 105 Y CB 2.271 40.582 38.460 -0.248 0.000 1.246 105 Y HN 0.972 nan 8.280 nan 0.000 0.449 106 S N 2.390 117.910 115.700 -0.300 0.000 2.794 106 S HA 0.765 5.237 4.470 0.005 0.000 0.299 106 S C -1.722 172.677 174.600 -0.335 0.000 1.179 106 S CA -0.732 57.219 58.200 -0.414 0.000 0.838 106 S CB 1.239 63.999 63.200 -0.734 0.000 1.206 106 S HN 0.511 nan 8.310 nan 0.000 0.523 107 M N 2.493 122.043 119.600 -0.083 0.000 2.259 107 M HA 0.325 4.808 4.480 0.005 0.000 0.304 107 M C -0.447 176.138 176.300 0.474 0.000 1.019 107 M CA -0.517 54.895 55.300 0.188 0.000 0.922 107 M CB 0.636 33.296 32.600 0.101 0.000 1.600 107 M HN 0.928 nan 8.290 nan 0.000 0.433 108 C N 2.259 121.934 119.300 0.624 0.000 2.632 108 C HA 0.204 4.667 4.460 0.005 0.000 0.415 108 C C 1.528 176.717 174.990 0.332 0.000 1.332 108 C CA -0.373 58.961 59.018 0.526 0.000 1.874 108 C CB -0.577 27.459 27.740 0.494 0.000 2.596 108 C HN 1.057 nan 8.230 nan 0.000 0.590 109 E N 1.319 121.613 120.200 0.157 0.000 2.338 109 E HA -0.222 4.131 4.350 0.005 0.000 0.197 109 E C 0.982 177.532 176.600 -0.083 0.000 1.007 109 E CA 1.582 57.989 56.400 0.013 0.000 0.849 109 E CB -0.379 29.266 29.700 -0.092 0.000 0.774 109 E HN 0.972 nan 8.360 nan 0.000 0.506 110 H N -0.380 118.755 119.070 0.109 0.000 2.372 110 H HA 0.077 4.636 4.556 0.005 0.000 0.301 110 H C 0.901 176.098 175.328 -0.218 0.000 1.065 110 H CA 1.688 57.701 56.048 -0.059 0.000 1.364 110 H CB 0.134 29.854 29.762 -0.070 0.000 1.406 110 H HN 0.329 nan 8.280 nan 0.000 0.521 111 H N -1.391 117.841 119.070 0.269 0.000 3.170 111 H HA 0.217 4.776 4.556 0.006 0.000 0.264 111 H C -0.104 175.360 175.328 0.226 0.000 1.113 111 H CA -0.151 56.030 56.048 0.222 0.000 1.194 111 H CB 0.993 30.881 29.762 0.209 0.000 1.553 111 H HN -0.049 nan 8.280 nan 0.000 0.538 112 L N 0.562 121.998 121.223 0.356 0.000 3.717 112 L HA -0.217 4.126 4.340 0.005 0.000 0.414 112 L C -0.925 176.181 176.870 0.393 0.000 1.228 112 L CA 0.640 55.718 54.840 0.398 0.000 0.918 112 L CB -1.764 40.492 42.059 0.328 0.000 1.865 112 L HN 0.259 nan 8.230 nan 0.000 0.922 113 L N -0.242 121.197 121.223 0.360 0.000 2.342 113 L HA 0.610 4.953 4.340 0.005 0.000 0.271 113 L C -1.945 175.101 176.870 0.293 0.000 1.008 113 L CA -1.986 53.027 54.840 0.289 0.000 0.818 113 L CB 1.734 43.945 42.059 0.254 0.000 1.296 113 L HN -0.195 nan 8.230 nan 0.000 0.427 114 P HA 0.124 nan 4.420 nan 0.000 0.271 114 P C -1.288 176.225 177.300 0.354 0.000 1.218 114 P CA 0.089 63.323 63.100 0.224 0.000 0.780 114 P CB 0.326 32.121 31.700 0.159 0.000 0.901 115 F N 2.328 122.360 119.950 0.135 0.000 2.569 115 F HA 0.836 5.365 4.527 0.003 0.000 0.312 115 F C -1.375 174.351 175.800 -0.123 0.000 1.109 115 F CA -1.359 56.559 58.000 -0.136 0.000 0.919 115 F CB 1.298 40.007 39.000 -0.486 0.000 1.211 115 F HN 0.299 nan 8.300 nan 0.000 0.446 116 F N 0.570 120.265 119.950 -0.426 0.000 2.741 116 F HA 1.020 5.549 4.527 0.002 0.000 0.313 116 F C -0.146 175.104 175.800 -0.916 0.000 1.153 116 F CA -0.786 56.560 58.000 -1.091 0.000 0.931 116 F CB 1.386 39.807 39.000 -0.964 0.000 1.335 116 F HN 1.038 nan 8.300 nan 0.000 0.460 117 G N 1.023 109.143 108.800 -1.133 0.000 2.563 117 G HA2 0.418 4.381 3.960 0.005 0.000 0.068 117 G HA3 0.418 4.381 3.960 0.005 0.000 0.068 117 G C -1.889 172.899 174.900 -0.187 0.000 1.001 117 G CA -0.835 44.014 45.100 -0.417 0.000 1.188 117 G HN 0.726 nan 8.290 nan 0.000 0.512 118 K N -0.726 119.778 120.400 0.173 0.000 2.508 118 K HA 0.704 5.027 4.320 0.005 0.000 0.260 118 K C -1.530 175.054 176.600 -0.026 0.000 0.949 118 K CA -0.739 55.603 56.287 0.091 0.000 0.834 118 K CB 3.238 35.674 32.500 -0.106 0.000 1.365 118 K HN 0.332 nan 8.250 nan 0.000 0.437 119 V N 2.289 122.101 119.914 -0.170 0.000 2.495 119 V HA 0.352 4.475 4.120 0.005 0.000 0.298 119 V C -0.851 175.043 176.094 -0.333 0.000 1.031 119 V CA -0.866 61.288 62.300 -0.244 0.000 0.871 119 V CB 1.508 33.247 31.823 -0.139 0.000 0.988 119 V HN 0.688 nan 8.190 nan 0.000 0.432 120 H N 4.936 124.062 119.070 0.092 0.000 2.505 120 H HA 0.625 5.184 4.556 0.004 0.000 0.338 120 H C -0.823 174.633 175.328 0.213 0.000 1.057 120 H CA -0.448 55.681 56.048 0.135 0.000 1.202 120 H CB 2.178 32.010 29.762 0.117 0.000 1.466 120 H HN 0.463 nan 8.280 nan 0.000 0.499 121 I N 1.625 122.324 120.570 0.215 0.000 2.509 121 I HA 0.489 4.662 4.170 0.005 0.000 0.293 121 I C 0.403 176.440 176.117 -0.133 0.000 1.020 121 I CA -0.728 60.565 61.300 -0.011 0.000 1.088 121 I CB 2.446 40.307 38.000 -0.232 0.000 1.267 121 I HN 0.586 nan 8.210 nan 0.000 0.430 122 G N 4.928 113.371 108.800 -0.595 0.000 2.638 122 G HA2 0.715 4.678 3.960 0.005 0.000 0.302 122 G HA3 0.715 4.678 3.960 0.005 0.000 0.302 122 G C -1.826 172.638 174.900 -0.727 0.000 1.365 122 G CA -0.461 44.214 45.100 -0.709 0.000 0.987 122 G HN 0.646 nan 8.290 nan 0.000 0.495 123 Y N -0.269 119.761 120.300 -0.450 0.000 2.592 123 Y HA 0.740 5.293 4.550 0.004 0.000 0.334 123 Y C -1.587 174.334 175.900 0.034 0.000 1.136 123 Y CA -1.672 56.209 58.100 -0.365 0.000 1.042 123 Y CB 1.413 39.715 38.460 -0.264 0.000 1.325 123 Y HN 0.454 nan 8.280 nan 0.000 0.457 124 I N 5.255 125.918 120.570 0.157 0.000 2.354 124 I HA 0.367 4.540 4.170 0.005 0.000 0.286 124 I C -2.414 173.783 176.117 0.134 0.000 1.007 124 I CA -2.354 58.992 61.300 0.076 0.000 1.167 124 I CB 2.031 40.142 38.000 0.185 0.000 1.320 124 I HN 0.398 nan 8.210 nan 0.000 0.458 125 P HA 0.045 nan 4.420 nan 0.000 0.271 125 P C -0.333 177.039 177.300 0.120 0.000 1.218 125 P CA 0.115 63.332 63.100 0.194 0.000 0.780 125 P CB 1.793 33.595 31.700 0.170 0.000 0.901 126 D N 1.490 121.959 120.400 0.115 0.000 2.259 126 D HA 0.093 4.736 4.640 0.005 0.000 0.216 126 D C 1.542 177.881 176.300 0.064 0.000 0.961 126 D CA 1.120 55.165 54.000 0.075 0.000 0.878 126 D CB 0.011 40.848 40.800 0.062 0.000 1.009 126 D HN 0.536 nan 8.370 nan 0.000 0.490 127 G N -0.878 107.965 108.800 0.072 0.000 3.668 127 G HA2 0.132 4.095 3.960 0.005 0.000 0.185 127 G HA3 0.132 4.095 3.960 0.005 0.000 0.185 127 G C -0.192 174.752 174.900 0.074 0.000 1.159 127 G CA -0.406 44.731 45.100 0.063 0.000 0.875 127 G HN 0.025 nan 8.290 nan 0.000 0.689 128 K N 0.939 121.392 120.400 0.089 0.000 2.427 128 K HA 0.645 4.968 4.320 0.005 0.000 0.252 128 K C -0.841 175.853 176.600 0.156 0.000 0.931 128 K CA -0.799 55.541 56.287 0.088 0.000 0.793 128 K CB 2.713 35.227 32.500 0.022 0.000 1.211 128 K HN 0.300 nan 8.250 nan 0.000 0.426 129 I N -0.123 120.554 120.570 0.177 0.000 2.603 129 I HA 0.506 4.679 4.170 0.005 0.000 0.300 129 I C -0.891 175.301 176.117 0.125 0.000 1.017 129 I CA -1.317 60.159 61.300 0.294 0.000 1.098 129 I CB 1.300 39.505 38.000 0.342 0.000 1.279 129 I HN 0.349 nan 8.210 nan 0.000 0.437 130 L N 3.666 124.951 121.223 0.103 0.000 2.360 130 L HA 0.706 5.049 4.340 0.005 0.000 0.271 130 L C 0.640 177.523 176.870 0.021 0.000 1.057 130 L CA 0.219 54.954 54.840 -0.175 0.000 0.803 130 L CB 1.513 43.217 42.059 -0.591 0.000 1.207 130 L HN 0.845 nan 8.230 nan 0.000 0.445 131 G N 4.106 112.851 108.800 -0.092 0.000 2.340 131 G HA2 0.213 4.176 3.960 0.005 0.000 0.245 131 G HA3 0.213 4.176 3.960 0.005 0.000 0.245 131 G C 0.932 175.920 174.900 0.147 0.000 1.294 131 G CA -0.325 44.882 45.100 0.178 0.000 0.896 131 G HN 0.857 nan 8.290 nan 0.000 0.522 132 L N 2.467 123.860 121.223 0.283 0.000 2.021 132 L HA -0.259 4.084 4.340 0.005 0.000 0.215 132 L C 3.205 180.257 176.870 0.303 0.000 1.074 132 L CA 2.095 57.155 54.840 0.367 0.000 0.760 132 L CB -0.563 41.649 42.059 0.255 0.000 0.889 132 L HN 0.723 nan 8.230 nan 0.000 0.433 133 S N -0.923 114.878 115.700 0.168 0.000 2.442 133 S HA -0.126 4.347 4.470 0.005 0.000 0.236 133 S C 1.862 176.500 174.600 0.063 0.000 1.007 133 S CA 0.599 58.869 58.200 0.117 0.000 0.965 133 S CB -0.226 63.023 63.200 0.081 0.000 0.773 133 S HN 0.294 nan 8.310 nan 0.000 0.504 134 K N 0.976 121.361 120.400 -0.024 0.000 2.209 134 K HA 0.091 4.414 4.320 0.005 0.000 0.204 134 K C 1.427 177.923 176.600 -0.174 0.000 1.048 134 K CA 0.746 56.944 56.287 -0.148 0.000 0.940 134 K CB -0.844 31.491 32.500 -0.275 0.000 0.729 134 K HN 0.500 nan 8.250 nan 0.000 0.451 135 F N 1.316 121.258 119.950 -0.014 0.000 2.134 135 F HA -0.150 4.381 4.527 0.007 0.000 0.299 135 F C 2.450 178.252 175.800 0.003 0.000 1.097 135 F CA 1.249 59.238 58.000 -0.018 0.000 1.264 135 F CB -0.739 38.260 39.000 -0.002 0.000 1.001 135 F HN 0.012 nan 8.300 nan 0.000 0.479 136 A N 0.054 122.990 122.820 0.194 0.000 1.930 136 A HA -0.153 4.170 4.320 0.005 0.000 0.217 136 A C 2.303 179.929 177.584 0.070 0.000 1.175 136 A CA 1.343 53.455 52.037 0.125 0.000 0.627 136 A CB -0.569 18.498 19.000 0.112 0.000 0.815 136 A HN 0.301 nan 8.150 nan 0.000 0.443 137 R N -0.560 119.959 120.500 0.032 0.000 2.092 137 R HA 0.014 4.357 4.340 0.005 0.000 0.231 137 R C 1.944 178.230 176.300 -0.024 0.000 1.119 137 R CA 1.433 57.526 56.100 -0.012 0.000 0.970 137 R CB -0.437 29.840 30.300 -0.039 0.000 0.864 137 R HN 0.550 nan 8.270 nan 0.000 0.440 138 I N 0.259 120.830 120.570 0.002 0.000 2.252 138 I HA -0.250 3.923 4.170 0.005 0.000 0.245 138 I C 2.248 178.453 176.117 0.147 0.000 1.102 138 I CA 1.076 62.413 61.300 0.061 0.000 1.385 138 I CB -0.230 37.813 38.000 0.072 0.000 1.064 138 I HN -0.026 nan 8.210 nan 0.000 0.414 139 V N 0.915 120.898 119.914 0.116 0.000 2.287 139 V HA -0.322 3.801 4.120 0.005 0.000 0.248 139 V C 2.061 178.197 176.094 0.071 0.000 1.053 139 V CA 2.106 64.466 62.300 0.101 0.000 1.027 139 V CB -0.652 31.218 31.823 0.078 0.000 0.646 139 V HN 0.406 nan 8.190 nan 0.000 0.447 140 D N -0.797 119.620 120.400 0.029 0.000 2.144 140 D HA -0.187 4.456 4.640 0.005 0.000 0.199 140 D C 2.030 178.249 176.300 -0.135 0.000 0.984 140 D CA 1.342 55.322 54.000 -0.033 0.000 0.834 140 D CB -0.297 40.477 40.800 -0.044 0.000 0.955 140 D HN 0.396 nan 8.370 nan 0.000 0.465 141 M N -0.713 118.778 119.600 -0.182 0.000 2.108 141 M HA -0.208 4.275 4.480 0.005 0.000 0.261 141 M C 1.337 177.322 176.300 -0.524 0.000 1.066 141 M CA 1.573 56.638 55.300 -0.390 0.000 1.107 141 M CB -0.040 32.257 32.600 -0.505 0.000 1.356 141 M HN -0.073 nan 8.290 nan 0.000 0.406 142 F N -0.543 119.324 119.950 -0.139 0.000 2.473 142 F HA 0.215 4.745 4.527 0.004 0.000 0.294 142 F C 2.433 178.139 175.800 -0.156 0.000 1.103 142 F CA 0.731 58.642 58.000 -0.148 0.000 1.442 142 F CB -0.702 38.234 39.000 -0.106 0.000 1.097 142 F HN 0.178 nan 8.300 nan 0.000 0.547 143 A N 0.272 123.099 122.820 0.011 0.000 1.968 143 A HA -0.047 4.276 4.320 0.005 0.000 0.217 143 A C 1.582 179.103 177.584 -0.104 0.000 1.169 143 A CA 0.547 52.575 52.037 -0.014 0.000 0.638 143 A CB -0.482 18.565 19.000 0.078 0.000 0.812 143 A HN 0.220 nan 8.150 nan 0.000 0.446 144 R N 0.549 120.935 120.500 -0.190 0.000 4.556 144 R HA 0.334 4.677 4.340 0.005 0.000 0.197 144 R C -0.460 175.622 176.300 -0.363 0.000 1.791 144 R CA 0.140 56.077 56.100 -0.272 0.000 1.526 144 R CB -0.123 29.962 30.300 -0.359 0.000 1.410 144 R HN 0.436 nan 8.270 nan 0.000 0.826 145 R N -0.147 120.166 120.500 -0.313 0.000 2.781 145 R HA 0.394 4.737 4.340 0.005 0.000 0.268 145 R C -0.972 175.310 176.300 -0.030 0.000 1.047 145 R CA -1.060 54.767 56.100 -0.455 0.000 0.925 145 R CB 1.130 30.990 30.300 -0.733 0.000 1.246 145 R HN 0.065 nan 8.270 nan 0.000 0.456 146 L N 2.361 123.701 121.223 0.195 0.000 2.290 146 L HA 0.355 4.698 4.340 0.005 0.000 0.284 146 L C 0.015 177.023 176.870 0.229 0.000 1.078 146 L CA -0.176 54.820 54.840 0.260 0.000 0.815 146 L CB 0.828 43.066 42.059 0.299 0.000 1.162 146 L HN 0.378 nan 8.230 nan 0.000 0.435 147 Q N 2.392 122.366 119.800 0.291 0.000 2.882 147 Q HA 0.692 5.035 4.340 0.005 0.000 0.315 147 Q C -1.139 175.042 176.000 0.301 0.000 1.004 147 Q CA -0.664 55.324 55.803 0.309 0.000 0.777 147 Q CB 3.178 32.151 28.738 0.392 0.000 1.506 147 Q HN 0.436 nan 8.270 nan 0.000 0.489 148 V N -1.596 118.452 119.914 0.223 0.000 2.686 148 V HA 0.332 4.455 4.120 0.005 0.000 0.306 148 V C 0.745 176.903 176.094 0.107 0.000 1.065 148 V CA -0.694 61.673 62.300 0.112 0.000 0.894 148 V CB 1.724 33.615 31.823 0.114 0.000 1.004 148 V HN 0.862 nan 8.190 nan 0.000 0.424 149 Q N 1.290 121.078 119.800 -0.020 0.000 2.181 149 Q HA -0.220 4.123 4.340 0.005 0.000 0.205 149 Q C 1.609 177.643 176.000 0.056 0.000 0.980 149 Q CA 2.613 58.464 55.803 0.079 0.000 0.862 149 Q CB 0.220 29.004 28.738 0.076 0.000 0.905 149 Q HN 0.985 nan 8.270 nan 0.000 0.429 150 E N -0.058 120.160 120.200 0.031 0.000 2.110 150 E HA -0.190 4.163 4.350 0.005 0.000 0.193 150 E C 1.826 178.433 176.600 0.010 0.000 0.988 150 E CA 1.164 57.575 56.400 0.018 0.000 0.804 150 E CB -0.136 29.573 29.700 0.016 0.000 0.745 150 E HN 0.233 nan 8.360 nan 0.000 0.458 151 R N 0.202 120.717 120.500 0.026 0.000 2.090 151 R HA -0.075 4.268 4.340 0.005 0.000 0.228 151 R C 2.146 178.428 176.300 -0.030 0.000 1.110 151 R CA 0.647 56.752 56.100 0.008 0.000 0.973 151 R CB -0.223 30.102 30.300 0.042 0.000 0.869 151 R HN 0.187 nan 8.270 nan 0.000 0.440 152 L N 1.049 122.275 121.223 0.005 0.000 2.012 152 L HA -0.130 4.213 4.340 0.005 0.000 0.210 152 L C 2.269 179.057 176.870 -0.136 0.000 1.073 152 L CA 2.262 57.074 54.840 -0.048 0.000 0.748 152 L CB -0.826 41.228 42.059 -0.008 0.000 0.891 152 L HN 0.248 nan 8.230 nan 0.000 0.431 153 A N -1.362 121.397 122.820 -0.101 0.000 1.902 153 A HA -0.150 4.173 4.320 0.005 0.000 0.217 153 A C 2.262 179.773 177.584 -0.121 0.000 1.181 153 A CA 2.055 54.032 52.037 -0.100 0.000 0.623 153 A CB -1.083 17.891 19.000 -0.043 0.000 0.818 153 A HN 0.321 nan 8.150 nan 0.000 0.443 154 V N -0.043 119.803 119.914 -0.113 0.000 2.307 154 V HA -0.312 3.811 4.120 0.005 0.000 0.245 154 V C 2.637 178.596 176.094 -0.225 0.000 1.045 154 V CA 2.219 64.443 62.300 -0.126 0.000 1.024 154 V CB -0.984 30.788 31.823 -0.084 0.000 0.651 154 V HN 0.633 nan 8.190 nan 0.000 0.449 155 Q N -0.574 119.026 119.800 -0.332 0.000 2.124 155 Q HA -0.160 4.183 4.340 0.005 0.000 0.202 155 Q C 2.269 177.760 176.000 -0.848 0.000 0.977 155 Q CA 1.724 57.134 55.803 -0.655 0.000 0.850 155 Q CB -0.241 27.962 28.738 -0.892 0.000 0.901 155 Q HN 0.597 nan 8.270 nan 0.000 0.429 156 I N 0.487 120.708 120.570 -0.582 0.000 2.202 156 I HA -0.259 3.914 4.170 0.005 0.000 0.242 156 I C 2.431 178.414 176.117 -0.222 0.000 1.091 156 I CA 0.946 62.035 61.300 -0.351 0.000 1.368 156 I CB -0.382 37.516 38.000 -0.171 0.000 1.058 156 I HN 0.144 nan 8.210 nan 0.000 0.410 157 A N 0.438 123.141 122.820 -0.195 0.000 1.902 157 A HA -0.216 4.107 4.320 0.005 0.000 0.217 157 A C 2.208 179.702 177.584 -0.151 0.000 1.181 157 A CA 1.636 53.582 52.037 -0.151 0.000 0.623 157 A CB -0.562 18.362 19.000 -0.125 0.000 0.818 157 A HN 0.441 nan 8.150 nan 0.000 0.443 158 E N -0.272 119.823 120.200 -0.175 0.000 2.106 158 E HA -0.093 4.260 4.350 0.005 0.000 0.192 158 E C 2.319 178.846 176.600 -0.122 0.000 0.984 158 E CA 0.848 57.164 56.400 -0.140 0.000 0.806 158 E CB -0.276 29.338 29.700 -0.143 0.000 0.750 158 E HN 0.622 nan 8.360 nan 0.000 0.458 159 A N 1.300 124.028 122.820 -0.153 0.000 1.902 159 A HA -0.169 4.154 4.320 0.005 0.000 0.217 159 A C 2.172 179.707 177.584 -0.081 0.000 1.181 159 A CA 1.089 53.092 52.037 -0.055 0.000 0.623 159 A CB -0.557 18.480 19.000 0.061 0.000 0.818 159 A HN 0.128 nan 8.150 nan 0.000 0.443 160 I N -0.786 119.718 120.570 -0.110 0.000 2.315 160 I HA -0.257 3.916 4.170 0.005 0.000 0.248 160 I C 2.725 178.750 176.117 -0.154 0.000 1.117 160 I CA 1.668 62.877 61.300 -0.151 0.000 1.404 160 I CB -0.265 37.670 38.000 -0.108 0.000 1.071 160 I HN 0.412 nan 8.210 nan 0.000 0.419 161 Q N 1.448 121.175 119.800 -0.121 0.000 2.084 161 Q HA -0.274 4.069 4.340 0.005 0.000 0.202 161 Q C 2.013 177.966 176.000 -0.078 0.000 0.978 161 Q CA 1.970 57.716 55.803 -0.094 0.000 0.844 161 Q CB -0.259 28.433 28.738 -0.077 0.000 0.898 161 Q HN 0.499 nan 8.270 nan 0.000 0.426 162 E N -1.196 118.960 120.200 -0.074 0.000 2.110 162 E HA -0.133 4.220 4.350 0.005 0.000 0.193 162 E C 1.688 178.245 176.600 -0.072 0.000 0.988 162 E CA 1.360 57.725 56.400 -0.058 0.000 0.804 162 E CB 0.141 29.816 29.700 -0.042 0.000 0.745 162 E HN 0.312 nan 8.360 nan 0.000 0.458 163 V N 0.676 120.529 119.914 -0.102 0.000 2.488 163 V HA -0.153 3.970 4.120 0.005 0.000 0.246 163 V C 2.103 178.115 176.094 -0.137 0.000 1.046 163 V CA 1.170 63.392 62.300 -0.129 0.000 1.053 163 V CB -0.095 31.621 31.823 -0.179 0.000 0.679 163 V HN 0.309 nan 8.190 nan 0.000 0.458 164 L N -1.366 119.771 121.223 -0.143 0.000 2.537 164 L HA 0.258 4.601 4.340 0.005 0.000 0.224 164 L C 0.702 177.540 176.870 -0.053 0.000 1.065 164 L CA 0.201 54.971 54.840 -0.116 0.000 0.860 164 L CB -0.028 41.929 42.059 -0.171 0.000 1.086 164 L HN 0.257 nan 8.230 nan 0.000 0.482 165 E N 0.264 120.434 120.200 -0.050 0.000 2.297 165 E HA -0.175 4.178 4.350 0.005 0.000 0.228 165 E C -2.188 174.421 176.600 0.015 0.000 1.213 165 E CA -0.245 56.145 56.400 -0.018 0.000 0.712 165 E CB -1.340 28.352 29.700 -0.014 0.000 1.202 165 E HN 0.364 nan 8.360 nan 0.000 0.376 166 P HA -0.025 nan 4.420 nan 0.000 0.279 166 P C 0.352 177.706 177.300 0.090 0.000 1.282 166 P CA -0.098 63.061 63.100 0.098 0.000 0.788 166 P CB 0.633 32.443 31.700 0.183 0.000 1.139 167 Q N -0.965 118.906 119.800 0.118 0.000 2.291 167 Q HA 0.109 4.452 4.340 0.005 0.000 0.206 167 Q C 0.890 176.975 176.000 0.143 0.000 0.976 167 Q CA 1.239 57.109 55.803 0.112 0.000 0.875 167 Q CB -0.190 28.614 28.738 0.111 0.000 0.927 167 Q HN 0.716 nan 8.270 nan 0.000 0.450 168 G N -1.157 107.743 108.800 0.167 0.000 2.411 168 G HA2 0.405 4.368 3.960 0.005 0.000 0.295 168 G HA3 0.405 4.368 3.960 0.005 0.000 0.295 168 G C -1.804 173.024 174.900 -0.120 0.000 1.542 168 G CA -0.785 44.416 45.100 0.168 0.000 0.814 168 G HN -0.061 nan 8.290 nan 0.000 0.557 169 V N -0.430 119.260 119.914 -0.373 0.000 2.841 169 V HA 0.942 5.065 4.120 0.005 0.000 0.310 169 V C 0.457 176.028 176.094 -0.872 0.000 1.090 169 V CA -0.128 61.745 62.300 -0.710 0.000 0.930 169 V CB 2.152 33.778 31.823 -0.328 0.000 1.014 169 V HN 1.556 nan 8.190 nan 0.000 0.425 170 G N 1.664 109.773 108.800 -1.151 0.000 2.666 170 G HA2 0.663 4.626 3.960 0.005 0.000 0.303 170 G HA3 0.663 4.626 3.960 0.005 0.000 0.303 170 G C -1.615 173.110 174.900 -0.291 0.000 1.412 170 G CA -0.525 44.224 45.100 -0.586 0.000 0.979 170 G HN 0.571 nan 8.290 nan 0.000 0.507 171 V N 2.236 122.170 119.914 0.032 0.000 2.531 171 V HA 0.572 4.695 4.120 0.005 0.000 0.301 171 V C -0.496 175.717 176.094 0.198 0.000 1.034 171 V CA -0.709 61.654 62.300 0.105 0.000 0.865 171 V CB 1.897 33.711 31.823 -0.016 0.000 0.995 171 V HN 0.585 nan 8.190 nan 0.000 0.424 172 V N 5.464 125.529 119.914 0.251 0.000 2.444 172 V HA 0.542 4.665 4.120 0.005 0.000 0.294 172 V C -0.426 175.737 176.094 0.116 0.000 1.022 172 V CA -0.572 61.846 62.300 0.197 0.000 0.850 172 V CB 2.083 34.040 31.823 0.224 0.000 0.992 172 V HN 0.605 nan 8.190 nan 0.000 0.426 173 V N 4.312 124.257 119.914 0.053 0.000 2.495 173 V HA 0.555 4.678 4.120 0.005 0.000 0.298 173 V C -0.267 175.885 176.094 0.097 0.000 1.031 173 V CA -0.546 61.745 62.300 -0.015 0.000 0.871 173 V CB 1.813 33.552 31.823 -0.140 0.000 0.988 173 V HN 0.972 nan 8.190 nan 0.000 0.432 174 E N 2.898 123.195 120.200 0.162 0.000 2.218 174 E HA 0.714 5.066 4.350 0.005 0.000 0.263 174 E C -0.350 176.399 176.600 0.248 0.000 0.879 174 E CA -0.339 56.176 56.400 0.191 0.000 0.762 174 E CB 1.849 31.655 29.700 0.177 0.000 1.166 174 E HN 0.883 nan 8.360 nan 0.000 0.415 175 G N 1.528 110.464 108.800 0.227 0.000 2.695 175 G HA2 0.530 4.493 3.960 0.005 0.000 0.290 175 G HA3 0.530 4.493 3.960 0.005 0.000 0.290 175 G C -0.971 173.928 174.900 -0.002 0.000 1.410 175 G CA -0.459 44.701 45.100 0.101 0.000 0.844 175 G HN 0.555 nan 8.290 nan 0.000 0.478 176 V N -1.758 117.970 119.914 -0.310 0.000 2.547 176 V HA 0.674 4.797 4.120 0.005 0.000 0.299 176 V C -0.595 175.316 176.094 -0.305 0.000 1.040 176 V CA -0.976 61.173 62.300 -0.251 0.000 0.913 176 V CB 1.428 33.004 31.823 -0.412 0.000 0.992 176 V HN 0.766 nan 8.190 nan 0.000 0.449 177 H N 4.598 123.608 119.070 -0.100 0.000 2.551 177 H HA 0.425 4.984 4.556 0.004 0.000 0.321 177 H C 0.527 175.867 175.328 0.020 0.000 1.028 177 H CA -0.535 55.520 56.048 0.013 0.000 1.215 177 H CB 2.337 32.085 29.762 -0.023 0.000 1.414 177 H HN 0.632 nan 8.280 nan 0.000 0.480 178 L N 2.026 123.348 121.223 0.165 0.000 2.191 178 L HA -0.198 4.145 4.340 0.005 0.000 0.212 178 L C 2.596 179.519 176.870 0.088 0.000 1.103 178 L CA 0.965 55.891 54.840 0.143 0.000 0.769 178 L CB -0.274 41.904 42.059 0.198 0.000 0.908 178 L HN 0.701 nan 8.230 nan 0.000 0.438 179 C N -0.846 118.502 119.300 0.081 0.000 2.437 179 C HA -0.096 4.367 4.460 0.005 0.000 0.283 179 C C 2.261 177.175 174.990 -0.127 0.000 1.424 179 C CA 0.228 59.191 59.018 -0.093 0.000 1.782 179 C CB -1.018 26.604 27.740 -0.197 0.000 1.833 179 C HN 0.679 nan 8.230 nan 0.000 0.532 180 M N -2.027 117.553 119.600 -0.032 0.000 2.313 180 M HA 0.444 4.926 4.480 0.005 0.000 0.273 180 M C 1.421 177.709 176.300 -0.019 0.000 1.049 180 M CA 0.436 55.710 55.300 -0.043 0.000 1.004 180 M CB -0.103 32.465 32.600 -0.052 0.000 1.461 180 M HN 0.233 nan 8.290 nan 0.000 0.514 181 M N 1.043 120.644 119.600 0.003 0.000 2.906 181 M HA 0.280 4.763 4.480 0.005 0.000 0.252 181 M C 2.016 178.322 176.300 0.009 0.000 1.359 181 M CA 0.839 56.142 55.300 0.005 0.000 1.239 181 M CB 0.142 32.754 32.600 0.021 0.000 1.229 181 M HN 0.467 nan 8.290 nan 0.000 0.547 182 M N 0.949 120.564 119.600 0.026 0.000 2.494 182 M HA 0.312 4.795 4.480 0.005 0.000 0.232 182 M C 0.182 176.495 176.300 0.022 0.000 1.137 182 M CA 0.205 55.524 55.300 0.031 0.000 1.012 182 M CB -0.086 32.547 32.600 0.055 0.000 1.567 182 M HN 0.127 nan 8.290 nan 0.000 0.486 183 R N -1.822 118.679 120.500 0.001 0.000 2.835 183 R HA 0.747 5.090 4.340 0.005 0.000 0.271 183 R C 0.217 176.502 176.300 -0.025 0.000 1.013 183 R CA -0.576 55.522 56.100 -0.004 0.000 0.876 183 R CB -0.286 30.014 30.300 -0.001 0.000 1.348 183 R HN 0.112 nan 8.270 nan 0.000 0.453 184 G N 0.108 108.899 108.800 -0.014 0.000 2.629 184 G HA2 -0.405 3.558 3.960 0.005 0.000 0.313 184 G HA3 -0.405 3.558 3.960 0.005 0.000 0.313 184 G C 1.031 175.925 174.900 -0.011 0.000 1.217 184 G CA 1.984 47.077 45.100 -0.013 0.000 0.994 184 G HN 1.536 nan 8.290 nan 0.000 0.549 185 V N -1.655 118.247 119.914 -0.019 0.000 2.759 185 V HA 0.167 4.290 4.120 0.005 0.000 0.256 185 V C 1.274 177.359 176.094 -0.016 0.000 1.080 185 V CA 2.557 64.847 62.300 -0.016 0.000 1.101 185 V CB -1.017 30.793 31.823 -0.021 0.000 0.698 185 V HN 1.135 nan 8.190 nan 0.000 0.477 186 E N -0.533 119.656 120.200 -0.019 0.000 2.440 186 E HA -0.191 4.162 4.350 0.005 0.000 0.246 186 E C -0.262 176.321 176.600 -0.028 0.000 1.165 186 E CA 0.453 56.842 56.400 -0.018 0.000 0.726 186 E CB -0.916 28.777 29.700 -0.011 0.000 1.271 186 E HN 0.647 nan 8.360 nan 0.000 0.397 187 K N 0.709 121.092 120.400 -0.029 0.000 2.270 187 K HA 0.101 4.424 4.320 0.005 0.000 0.276 187 K C 1.219 177.781 176.600 -0.062 0.000 1.023 187 K CA 0.089 56.354 56.287 -0.036 0.000 0.955 187 K CB 0.934 33.423 32.500 -0.019 0.000 0.975 187 K HN 0.151 nan 8.250 nan 0.000 0.471 188 Q N 0.787 120.509 119.800 -0.130 0.000 2.423 188 Q HA 0.032 4.375 4.340 0.005 0.000 0.231 188 Q C 1.155 177.022 176.000 -0.223 0.000 0.894 188 Q CA 0.867 56.542 55.803 -0.214 0.000 0.938 188 Q CB 0.329 28.859 28.738 -0.347 0.000 1.079 188 Q HN 0.525 nan 8.270 nan 0.000 0.552 189 H N -0.026 119.046 119.070 0.004 0.000 2.539 189 H HA 0.216 4.775 4.556 0.005 0.000 0.267 189 H C 0.384 175.712 175.328 -0.001 0.000 0.982 189 H CA 0.014 56.063 56.048 0.002 0.000 1.146 189 H CB 0.573 30.336 29.762 0.002 0.000 1.382 189 H HN -0.018 nan 8.280 nan 0.000 0.577 190 S N 0.935 116.684 115.700 0.081 0.000 2.565 190 S HA 0.369 4.842 4.470 0.005 0.000 0.276 190 S C 0.253 174.875 174.600 0.037 0.000 1.326 190 S CA -0.388 57.841 58.200 0.048 0.000 1.045 190 S CB 0.807 64.018 63.200 0.017 0.000 0.918 190 S HN 0.344 nan 8.310 nan 0.000 0.505 191 R N 1.705 122.227 120.500 0.037 0.000 2.673 191 R HA 0.448 4.791 4.340 0.005 0.000 0.281 191 R C -1.272 175.059 176.300 0.051 0.000 0.991 191 R CA -0.672 55.457 56.100 0.048 0.000 0.896 191 R CB 2.300 32.625 30.300 0.042 0.000 1.201 191 R HN 0.534 nan 8.270 nan 0.000 0.457 192 T N 1.773 116.382 114.554 0.092 0.000 2.807 192 T HA 0.412 4.765 4.350 0.005 0.000 0.279 192 T C -0.725 174.036 174.700 0.103 0.000 0.993 192 T CA -0.525 61.617 62.100 0.070 0.000 0.970 192 T CB 1.715 70.600 68.868 0.028 0.000 0.950 192 T HN 0.108 nan 8.240 nan 0.000 0.441 193 V N 4.120 124.074 119.914 0.066 0.000 2.448 193 V HA 0.690 4.813 4.120 0.005 0.000 0.295 193 V C 0.327 176.455 176.094 0.056 0.000 1.025 193 V CA -0.757 61.587 62.300 0.074 0.000 0.859 193 V CB 1.699 33.556 31.823 0.058 0.000 0.988 193 V HN 1.117 nan 8.190 nan 0.000 0.431 194 T N 1.182 115.773 114.554 0.063 0.000 2.907 194 T HA 0.890 5.243 4.350 0.005 0.000 0.292 194 T C -0.350 174.380 174.700 0.050 0.000 1.043 194 T CA -0.558 61.568 62.100 0.044 0.000 1.003 194 T CB 2.072 70.960 68.868 0.034 0.000 1.084 194 T HN 0.836 nan 8.240 nan 0.000 0.483 195 S N -0.029 115.699 115.700 0.048 0.000 2.671 195 S HA 0.919 5.392 4.470 0.005 0.000 0.277 195 S C -1.225 173.405 174.600 0.050 0.000 1.165 195 S CA -0.896 57.346 58.200 0.069 0.000 0.822 195 S CB 1.455 64.718 63.200 0.105 0.000 1.150 195 S HN 1.826 nan 8.310 nan 0.000 0.479 196 A N 1.387 124.243 122.820 0.060 0.000 2.456 196 A HA 0.693 5.016 4.320 0.005 0.000 0.288 196 A C -1.208 176.405 177.584 0.048 0.000 1.042 196 A CA -0.628 51.427 52.037 0.029 0.000 0.738 196 A CB 1.216 20.203 19.000 -0.022 0.000 1.266 196 A HN 0.680 nan 8.150 nan 0.000 0.407 197 M N 3.501 123.141 119.600 0.066 0.000 2.190 197 M HA 0.520 5.003 4.480 0.005 0.000 0.312 197 M C -1.093 175.250 176.300 0.071 0.000 0.990 197 M CA -0.106 55.258 55.300 0.106 0.000 0.927 197 M CB 0.800 33.506 32.600 0.177 0.000 1.571 197 M HN 0.618 nan 8.290 nan 0.000 0.427 198 L N 1.080 122.329 121.223 0.044 0.000 2.341 198 L HA 0.911 5.254 4.340 0.005 0.000 0.267 198 L C 1.063 177.983 176.870 0.083 0.000 1.009 198 L CA -0.500 54.359 54.840 0.032 0.000 0.819 198 L CB 1.999 44.042 42.059 -0.026 0.000 1.323 198 L HN 0.932 nan 8.230 nan 0.000 0.425 199 G N 0.885 109.729 108.800 0.074 0.000 2.583 199 G HA2 -0.322 3.641 3.960 0.005 0.000 0.292 199 G HA3 -0.322 3.641 3.960 0.005 0.000 0.292 199 G C 0.885 175.866 174.900 0.135 0.000 1.203 199 G CA 0.688 45.845 45.100 0.096 0.000 0.987 199 G HN 0.989 nan 8.290 nan 0.000 0.554 200 V N -2.261 117.756 119.914 0.171 0.000 2.720 200 V HA 0.089 4.212 4.120 0.005 0.000 0.256 200 V C 2.449 178.614 176.094 0.117 0.000 1.082 200 V CA 2.821 65.197 62.300 0.127 0.000 1.101 200 V CB -0.892 30.989 31.823 0.097 0.000 0.693 200 V HN 0.592 nan 8.190 nan 0.000 0.479 201 F N 0.440 120.396 119.950 0.009 0.000 2.407 201 F HA 0.110 4.640 4.527 0.004 0.000 0.299 201 F C 2.737 178.558 175.800 0.034 0.000 1.097 201 F CA 1.649 59.661 58.000 0.020 0.000 1.422 201 F CB -0.060 38.934 39.000 -0.011 0.000 1.067 201 F HN 0.061 nan 8.300 nan 0.000 0.539 202 R N 0.099 120.711 120.500 0.186 0.000 2.128 202 R HA -0.044 4.299 4.340 0.005 0.000 0.211 202 R C 1.950 178.289 176.300 0.066 0.000 1.067 202 R CA 0.701 56.867 56.100 0.110 0.000 1.010 202 R CB 0.107 30.459 30.300 0.087 0.000 0.922 202 R HN 0.065 nan 8.270 nan 0.000 0.457 203 E N 0.985 121.220 120.200 0.057 0.000 2.005 203 E HA -0.111 4.242 4.350 0.005 0.000 0.191 203 E C 0.261 176.867 176.600 0.009 0.000 0.987 203 E CA 0.738 57.156 56.400 0.030 0.000 0.814 203 E CB -0.675 29.043 29.700 0.030 0.000 0.772 203 E HN 0.124 nan 8.360 nan 0.000 0.453 204 N N 2.264 120.958 118.700 -0.011 0.000 2.405 204 N HA -0.077 4.666 4.740 0.005 0.000 0.260 204 N C 0.740 176.218 175.510 -0.053 0.000 1.152 204 N CA 0.163 53.191 53.050 -0.037 0.000 0.948 204 N CB 0.831 39.282 38.487 -0.059 0.000 1.111 204 N HN 0.008 nan 8.380 nan 0.000 0.485 205 Q N 3.777 123.557 119.800 -0.033 0.000 2.170 205 Q HA -0.150 4.193 4.340 0.005 0.000 0.203 205 Q C 0.547 176.517 176.000 -0.049 0.000 0.976 205 Q CA 1.411 57.197 55.803 -0.028 0.000 0.858 205 Q CB 0.237 28.965 28.738 -0.016 0.000 0.907 205 Q HN 0.585 nan 8.270 nan 0.000 0.433 206 K N -0.523 119.842 120.400 -0.059 0.000 2.148 206 K HA -0.062 4.261 4.320 0.005 0.000 0.204 206 K C 2.078 178.616 176.600 -0.104 0.000 1.050 206 K CA 1.475 57.721 56.287 -0.068 0.000 0.942 206 K CB -0.214 32.251 32.500 -0.058 0.000 0.724 206 K HN 0.201 nan 8.250 nan 0.000 0.446 207 T N 1.159 115.619 114.554 -0.158 0.000 2.770 207 T HA -0.109 4.244 4.350 0.005 0.000 0.263 207 T C 1.979 176.472 174.700 -0.346 0.000 1.039 207 T CA 1.104 63.027 62.100 -0.294 0.000 1.142 207 T CB -0.084 68.531 68.868 -0.421 0.000 0.868 207 T HN 0.284 nan 8.240 nan 0.000 0.435 208 R N 1.016 121.370 120.500 -0.244 0.000 2.091 208 R HA -0.118 4.225 4.340 0.005 0.000 0.238 208 R C 2.416 178.742 176.300 0.044 0.000 1.136 208 R CA 1.756 57.834 56.100 -0.036 0.000 0.959 208 R CB -0.164 30.169 30.300 0.055 0.000 0.856 208 R HN 0.496 nan 8.270 nan 0.000 0.437 209 E N 0.327 120.513 120.200 -0.023 0.000 2.051 209 E HA -0.268 4.085 4.350 0.005 0.000 0.192 209 E C 1.817 178.387 176.600 -0.049 0.000 0.991 209 E CA 1.588 57.967 56.400 -0.035 0.000 0.799 209 E CB -0.038 29.633 29.700 -0.048 0.000 0.748 209 E HN 0.468 nan 8.360 nan 0.000 0.449 210 E N -0.374 119.794 120.200 -0.054 0.000 2.110 210 E HA -0.196 4.157 4.350 0.005 0.000 0.193 210 E C 1.914 178.536 176.600 0.037 0.000 0.988 210 E CA 0.962 57.320 56.400 -0.070 0.000 0.804 210 E CB -0.265 29.397 29.700 -0.063 0.000 0.745 210 E HN 0.411 nan 8.360 nan 0.000 0.458 211 F N 0.901 120.846 119.950 -0.008 0.000 2.113 211 F HA -0.140 4.391 4.527 0.008 0.000 0.297 211 F C 1.864 177.734 175.800 0.116 0.000 1.103 211 F CA 1.049 59.141 58.000 0.154 0.000 1.248 211 F CB -0.009 39.161 39.000 0.285 0.000 0.999 211 F HN -0.029 nan 8.300 nan 0.000 0.475 212 L N -0.193 120.872 121.223 -0.264 0.000 2.131 212 L HA -0.199 4.144 4.340 0.005 0.000 0.210 212 L C 2.477 179.200 176.870 -0.245 0.000 1.092 212 L CA 1.104 55.716 54.840 -0.381 0.000 0.759 212 L CB -0.833 41.109 42.059 -0.195 0.000 0.903 212 L HN 0.151 nan 8.230 nan 0.000 0.435 213 S N -1.594 114.003 115.700 -0.171 0.000 2.383 213 S HA -0.142 4.331 4.470 0.005 0.000 0.227 213 S C 1.878 176.384 174.600 -0.157 0.000 1.026 213 S CA 0.681 58.779 58.200 -0.169 0.000 0.981 213 S CB -0.319 62.765 63.200 -0.193 0.000 0.818 213 S HN 0.445 nan 8.310 nan 0.000 0.472 214 H N 1.112 120.122 119.070 -0.099 0.000 2.489 214 H HA 0.106 4.664 4.556 0.003 0.000 0.293 214 H C 1.804 177.052 175.328 -0.133 0.000 1.066 214 H CA 0.801 56.806 56.048 -0.071 0.000 1.305 214 H CB -0.197 29.571 29.762 0.010 0.000 1.386 214 H HN 0.348 nan 8.280 nan 0.000 0.551 215 L N -0.008 121.138 121.223 -0.129 0.000 2.313 215 L HA 0.001 4.344 4.340 0.005 0.000 0.214 215 L C 1.342 178.095 176.870 -0.196 0.000 1.119 215 L CA 0.437 55.118 54.840 -0.265 0.000 0.809 215 L CB 0.051 41.832 42.059 -0.463 0.000 0.933 215 L HN 0.050 nan 8.230 nan 0.000 0.449 216 R N 0.000 120.419 120.500 -0.135 0.000 2.786 216 R HA 0.000 4.343 4.340 0.005 0.000 0.208 216 R CA 0.000 56.043 56.100 -0.095 0.000 0.921 216 R CB 0.000 30.248 30.300 -0.087 0.000 0.687 216 R HN 0.000 nan 8.270 nan 0.000 0.535