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 2d3y_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDREAFVQTL TACRLCPRLV AWREEVVGRK RAFRGEPYWA RPVPGFGDPE DATA SEQUENCE ARILLFGLAP GAHGSNRTGR PFTGDASGAF LYPLLHEAGL SSKPESLPGD DATA SEQUENCE DLRLYGVYLT AAVRCAPPKN KPTPEELRAC ARWTEVELGL LPEVRVYVAL DATA SEQUENCE GRIALEALLA HFGLRKSAHP FRHGAHYPLP GGRHLLASYH VSRQNTQTGR DATA SEQUENCE LTREMFLEVL MEAKRLAGL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.362 176.300 0.103 0.000 1.140 1 M CA 0.000 55.362 55.300 0.104 0.000 0.988 1 M CB 0.000 32.694 32.600 0.157 0.000 1.302 2 D N 0.963 121.429 120.400 0.110 0.000 2.466 2 D HA 0.380 5.019 4.640 -0.002 0.000 0.262 2 D C 0.764 177.162 176.300 0.164 0.000 1.177 2 D CA -0.489 53.574 54.000 0.105 0.000 1.035 2 D CB 0.773 41.623 40.800 0.083 0.000 1.105 2 D HN 0.824 nan 8.370 nan 0.000 0.551 3 R N -0.526 120.068 120.500 0.157 0.000 2.091 3 R HA -0.164 4.175 4.340 -0.002 0.000 0.238 3 R C 1.664 178.111 176.300 0.246 0.000 1.136 3 R CA 1.304 57.551 56.100 0.244 0.000 0.959 3 R CB -0.058 30.358 30.300 0.193 0.000 0.856 3 R HN 0.462 nan 8.270 nan 0.000 0.437 4 E N 0.302 120.595 120.200 0.156 0.000 2.058 4 E HA -0.212 4.137 4.350 -0.002 0.000 0.194 4 E C 1.895 178.561 176.600 0.110 0.000 0.997 4 E CA 1.495 57.964 56.400 0.114 0.000 0.801 4 E CB -0.318 29.433 29.700 0.086 0.000 0.746 4 E HN 0.492 nan 8.360 nan 0.000 0.450 5 A N 1.054 123.956 122.820 0.137 0.000 1.898 5 A HA -0.161 4.158 4.320 -0.002 0.000 0.216 5 A C 2.063 179.754 177.584 0.178 0.000 1.181 5 A CA 1.262 53.382 52.037 0.138 0.000 0.620 5 A CB -0.778 18.309 19.000 0.145 0.000 0.819 5 A HN 0.291 nan 8.150 nan 0.000 0.442 6 F N 1.170 121.180 119.950 0.101 0.000 2.069 6 F HA -0.182 4.343 4.527 -0.005 0.000 0.298 6 F C 2.141 177.963 175.800 0.036 0.000 1.113 6 F CA 2.093 60.163 58.000 0.118 0.000 1.214 6 F CB -0.750 38.331 39.000 0.135 0.000 0.978 6 F HN 0.017 nan 8.300 nan 0.000 0.474 7 V N 0.774 120.497 119.914 -0.319 0.000 2.343 7 V HA -0.334 3.785 4.120 -0.002 0.000 0.247 7 V C 2.538 178.476 176.094 -0.261 0.000 1.051 7 V CA 2.306 64.354 62.300 -0.420 0.000 1.036 7 V CB -0.958 30.796 31.823 -0.116 0.000 0.654 7 V HN 0.519 nan 8.190 nan 0.000 0.451 8 Q N -0.652 119.081 119.800 -0.113 0.000 2.084 8 Q HA -0.229 4.109 4.340 -0.002 0.000 0.202 8 Q C 2.399 178.339 176.000 -0.099 0.000 0.978 8 Q CA 2.217 57.979 55.803 -0.068 0.000 0.844 8 Q CB -0.185 28.550 28.738 -0.005 0.000 0.898 8 Q HN 0.623 nan 8.270 nan 0.000 0.426 9 T N 0.026 114.531 114.554 -0.083 0.000 2.896 9 T HA -0.083 4.266 4.350 -0.002 0.000 0.263 9 T C 1.753 176.286 174.700 -0.277 0.000 1.050 9 T CA 0.830 62.908 62.100 -0.035 0.000 1.140 9 T CB -0.135 68.843 68.868 0.182 0.000 0.877 9 T HN 0.288 nan 8.240 nan 0.000 0.457 10 L N 1.972 122.795 121.223 -0.668 0.000 2.017 10 L HA -0.020 4.319 4.340 -0.002 0.000 0.208 10 L C 2.639 179.129 176.870 -0.633 0.000 1.073 10 L CA 2.785 56.913 54.840 -1.187 0.000 0.745 10 L CB -1.356 39.908 42.059 -1.325 0.000 0.894 10 L HN 0.450 nan 8.230 nan 0.000 0.432 11 T N -3.141 111.175 114.554 -0.398 0.000 3.051 11 T HA 0.024 4.373 4.350 -0.002 0.000 0.269 11 T C 1.553 176.114 174.700 -0.230 0.000 1.127 11 T CA 0.755 62.703 62.100 -0.253 0.000 1.107 11 T CB -0.618 68.160 68.868 -0.151 0.000 0.898 11 T HN 0.408 nan 8.240 nan 0.000 0.517 12 A N -0.150 122.559 122.820 -0.185 0.000 2.267 12 A HA 0.354 4.673 4.320 -0.002 0.000 0.213 12 A C 1.334 178.886 177.584 -0.053 0.000 1.192 12 A CA -0.338 51.635 52.037 -0.106 0.000 0.851 12 A CB -0.798 18.170 19.000 -0.054 0.000 0.881 12 A HN 0.652 nan 8.150 nan 0.000 0.494 13 C N 0.993 120.255 119.300 -0.062 0.000 2.611 13 C HA 0.342 4.801 4.460 -0.002 0.000 0.416 13 C C 1.197 176.214 174.990 0.045 0.000 1.366 13 C CA 0.225 59.282 59.018 0.067 0.000 1.761 13 C CB -0.893 26.918 27.740 0.119 0.000 2.619 13 C HN 0.570 nan 8.230 nan 0.000 0.606 14 R N 4.398 124.947 120.500 0.082 0.000 2.599 14 R HA 0.174 4.513 4.340 -0.002 0.000 0.451 14 R C 1.026 177.370 176.300 0.072 0.000 0.988 14 R CA -0.284 55.848 56.100 0.053 0.000 1.085 14 R CB 0.108 30.424 30.300 0.027 0.000 1.452 14 R HN 0.720 nan 8.270 nan 0.000 0.596 15 L N -0.035 121.255 121.223 0.110 0.000 2.093 15 L HA -0.022 4.317 4.340 -0.002 0.000 0.208 15 L C 0.564 177.477 176.870 0.072 0.000 1.085 15 L CA 0.917 55.815 54.840 0.097 0.000 0.755 15 L CB 0.027 42.164 42.059 0.130 0.000 0.904 15 L HN 0.232 nan 8.230 nan 0.000 0.435 16 C N 1.504 120.850 119.300 0.076 0.000 2.200 16 C HA 0.204 4.663 4.460 -0.002 0.000 0.328 16 C C -0.412 174.607 174.990 0.048 0.000 1.148 16 C CA -1.462 57.591 59.018 0.058 0.000 1.624 16 C CB 0.277 28.055 27.740 0.065 0.000 2.167 16 C HN 0.249 nan 8.230 nan 0.000 0.484 17 P HA -0.217 nan 4.420 nan 0.000 0.216 17 P C 1.617 178.942 177.300 0.042 0.000 1.153 17 P CA 1.474 64.594 63.100 0.034 0.000 0.858 17 P CB 0.243 31.957 31.700 0.024 0.000 0.789 18 R N 0.002 120.522 120.500 0.034 0.000 2.096 18 R HA -0.045 4.294 4.340 -0.002 0.000 0.235 18 R C 2.552 178.904 176.300 0.086 0.000 1.127 18 R CA 1.156 57.277 56.100 0.035 0.000 0.968 18 R CB -0.567 29.724 30.300 -0.016 0.000 0.861 18 R HN 0.190 nan 8.270 nan 0.000 0.440 19 L N -0.136 121.136 121.223 0.081 0.000 2.179 19 L HA -0.049 4.290 4.340 -0.002 0.000 0.208 19 L C 2.334 179.273 176.870 0.116 0.000 1.096 19 L CA 0.377 55.291 54.840 0.123 0.000 0.779 19 L CB -0.235 41.878 42.059 0.089 0.000 0.922 19 L HN 0.037 nan 8.230 nan 0.000 0.443 20 V N 0.541 120.499 119.914 0.074 0.000 2.407 20 V HA -0.259 3.860 4.120 -0.002 0.000 0.248 20 V C 2.783 178.904 176.094 0.045 0.000 1.055 20 V CA 1.867 64.191 62.300 0.040 0.000 1.049 20 V CB -0.704 31.134 31.823 0.026 0.000 0.662 20 V HN 0.459 nan 8.190 nan 0.000 0.455 21 A N -0.856 122.012 122.820 0.079 0.000 1.872 21 A HA -0.227 4.092 4.320 -0.002 0.000 0.214 21 A C 2.183 179.849 177.584 0.137 0.000 1.187 21 A CA 1.614 53.704 52.037 0.089 0.000 0.614 21 A CB -0.796 18.267 19.000 0.105 0.000 0.826 21 A HN 0.721 nan 8.150 nan 0.000 0.442 22 W N 2.099 123.382 121.300 -0.028 0.000 2.358 22 W HA -0.219 4.444 4.660 0.005 0.000 0.303 22 W C 2.511 179.003 176.519 -0.044 0.000 1.208 22 W CA 1.865 59.190 57.345 -0.033 0.000 1.274 22 W CB -0.108 29.336 29.460 -0.026 0.000 1.138 22 W HN 0.540 nan 8.180 nan 0.000 0.515 23 R N 0.461 120.982 120.500 0.034 0.000 2.159 23 R HA -0.168 4.171 4.340 -0.002 0.000 0.237 23 R C 1.527 177.729 176.300 -0.163 0.000 1.131 23 R CA 1.871 57.923 56.100 -0.080 0.000 0.982 23 R CB -0.793 29.502 30.300 -0.008 0.000 0.868 23 R HN 0.271 nan 8.270 nan 0.000 0.453 24 E N 0.632 120.744 120.200 -0.147 0.000 2.166 24 E HA -0.083 4.266 4.350 -0.002 0.000 0.192 24 E C 1.763 178.222 176.600 -0.235 0.000 0.967 24 E CA 0.335 56.635 56.400 -0.167 0.000 0.840 24 E CB 0.101 29.735 29.700 -0.110 0.000 0.795 24 E HN 0.459 nan 8.360 nan 0.000 0.470 25 E N 1.147 121.200 120.200 -0.244 0.000 2.118 25 E HA -0.166 4.183 4.350 -0.002 0.000 0.195 25 E C 2.137 178.469 176.600 -0.448 0.000 0.992 25 E CA 1.534 57.766 56.400 -0.279 0.000 0.804 25 E CB 0.152 29.745 29.700 -0.178 0.000 0.741 25 E HN 0.185 nan 8.360 nan 0.000 0.458 26 V N -0.952 118.551 119.914 -0.685 0.000 2.970 26 V HA 0.002 4.120 4.120 -0.002 0.000 0.260 26 V C 1.185 177.011 176.094 -0.447 0.000 1.100 26 V CA 0.191 62.098 62.300 -0.655 0.000 1.122 26 V CB -0.399 30.900 31.823 -0.874 0.000 0.721 26 V HN -0.080 nan 8.190 nan 0.000 0.483 27 V N 2.941 122.526 119.914 -0.550 0.000 2.475 27 V HA 0.470 4.589 4.120 -0.002 0.000 0.292 27 V C 1.684 177.472 176.094 -0.510 0.000 1.003 27 V CA 1.346 63.145 62.300 -0.835 0.000 1.120 27 V CB -0.633 30.828 31.823 -0.605 0.000 0.937 27 V HN 0.919 nan 8.190 nan 0.000 0.476 28 G N 4.770 113.290 108.800 -0.466 0.000 2.217 28 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.246 28 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.246 28 G C 1.153 175.991 174.900 -0.102 0.000 0.990 28 G CA 0.316 45.308 45.100 -0.181 0.000 0.627 28 G HN 0.542 nan 8.290 nan 0.000 0.522 29 R N 0.501 120.946 120.500 -0.092 0.000 2.120 29 R HA -0.036 4.302 4.340 -0.002 0.000 0.234 29 R C 1.403 177.666 176.300 -0.062 0.000 1.123 29 R CA 1.410 57.481 56.100 -0.048 0.000 0.975 29 R CB -0.181 30.105 30.300 -0.023 0.000 0.866 29 R HN 0.475 nan 8.270 nan 0.000 0.446 30 K N 1.376 121.694 120.400 -0.136 0.000 2.268 30 K HA 0.119 4.438 4.320 -0.002 0.000 0.276 30 K C 0.829 177.351 176.600 -0.130 0.000 1.080 30 K CA -0.072 56.066 56.287 -0.248 0.000 0.910 30 K CB 0.720 32.842 32.500 -0.630 0.000 1.163 30 K HN -0.138 nan 8.250 nan 0.000 0.465 31 R N 2.507 122.936 120.500 -0.120 0.000 2.117 31 R HA -0.222 4.117 4.340 -0.002 0.000 0.243 31 R C 1.779 177.989 176.300 -0.150 0.000 1.143 31 R CA 1.708 57.748 56.100 -0.101 0.000 0.968 31 R CB -0.384 29.862 30.300 -0.090 0.000 0.863 31 R HN 0.775 nan 8.270 nan 0.000 0.444 32 A N 0.208 122.859 122.820 -0.282 0.000 1.986 32 A HA -0.162 4.157 4.320 -0.002 0.000 0.220 32 A C 1.265 178.495 177.584 -0.590 0.000 1.171 32 A CA 1.407 53.140 52.037 -0.507 0.000 0.640 32 A CB -0.260 18.276 19.000 -0.773 0.000 0.811 32 A HN 0.287 nan 8.150 nan 0.000 0.451 33 F N -1.257 118.693 119.950 0.000 0.000 2.688 33 F HA 0.306 4.832 4.527 -0.002 0.000 0.310 33 F C 0.810 176.692 175.800 0.136 0.000 1.098 33 F CA -0.741 57.301 58.000 0.070 0.000 1.228 33 F CB 0.025 39.092 39.000 0.112 0.000 1.042 33 F HN 0.054 nan 8.300 nan 0.000 0.557 34 R N 0.654 121.255 120.500 0.168 0.000 2.484 34 R HA 0.373 4.712 4.340 -0.002 0.000 0.293 34 R C 1.253 177.617 176.300 0.108 0.000 1.023 34 R CA 1.391 57.558 56.100 0.111 0.000 1.037 34 R CB 0.003 30.314 30.300 0.019 0.000 0.951 34 R HN 0.509 nan 8.270 nan 0.000 0.418 35 G N 2.780 111.648 108.800 0.114 0.000 2.259 35 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.217 35 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.217 35 G C -0.190 174.784 174.900 0.124 0.000 1.001 35 G CA -0.211 44.942 45.100 0.090 0.000 0.627 35 G HN 0.595 nan 8.290 nan 0.000 0.501 36 E N 2.222 122.540 120.200 0.197 0.000 2.366 36 E HA 0.374 4.723 4.350 -0.002 0.000 0.266 36 E C -2.035 174.690 176.600 0.210 0.000 1.051 36 E CA -1.197 55.307 56.400 0.174 0.000 0.884 36 E CB 1.056 30.863 29.700 0.177 0.000 1.006 36 E HN 0.337 nan 8.360 nan 0.000 0.417 37 P HA 0.124 nan 4.420 nan 0.000 0.276 37 P C -1.107 176.264 177.300 0.118 0.000 1.230 37 P CA 0.172 63.346 63.100 0.124 0.000 0.776 37 P CB 0.281 32.017 31.700 0.061 0.000 0.888 38 Y N 1.000 121.316 120.300 0.028 0.000 2.393 38 Y HA 0.152 4.700 4.550 -0.003 0.000 0.341 38 Y C 1.402 177.353 175.900 0.085 0.000 0.988 38 Y CA -0.644 57.479 58.100 0.038 0.000 1.078 38 Y CB 1.870 40.330 38.460 -0.001 0.000 1.203 38 Y HN 0.535 nan 8.280 nan 0.000 0.453 39 W N 3.685 124.977 121.300 -0.013 0.000 2.355 39 W HA -0.131 4.527 4.660 -0.003 0.000 0.309 39 W C 1.012 177.528 176.519 -0.005 0.000 1.206 39 W CA 1.654 58.976 57.345 -0.039 0.000 1.284 39 W CB -0.019 29.386 29.460 -0.092 0.000 1.145 39 W HN 0.761 nan 8.180 nan 0.000 0.502 40 A N 2.032 124.905 122.820 0.088 0.000 2.596 40 A HA -0.270 4.049 4.320 -0.002 0.000 0.300 40 A C -0.013 177.420 177.584 -0.252 0.000 1.495 40 A CA 1.902 53.907 52.037 -0.053 0.000 0.769 40 A CB -1.770 17.200 19.000 -0.052 0.000 1.047 40 A HN 0.576 nan 8.150 nan 0.000 0.436 41 R N -1.964 118.321 120.500 -0.359 0.000 2.747 41 R HA 0.504 4.843 4.340 -0.002 0.000 0.272 41 R C -3.211 173.019 176.300 -0.117 0.000 1.032 41 R CA -2.182 53.658 56.100 -0.432 0.000 0.896 41 R CB 0.954 30.697 30.300 -0.929 0.000 1.253 41 R HN 0.099 nan 8.270 nan 0.000 0.461 42 P HA 0.007 nan 4.420 nan 0.000 0.266 42 P C -0.790 176.658 177.300 0.246 0.000 1.195 42 P CA -0.071 63.041 63.100 0.019 0.000 0.768 42 P CB 0.475 32.090 31.700 -0.142 0.000 0.838 43 V N 6.502 126.514 119.914 0.164 0.000 2.385 43 V HA 0.250 4.369 4.120 -0.002 0.000 0.269 43 V C -1.936 174.169 176.094 0.018 0.000 1.043 43 V CA -1.641 60.721 62.300 0.104 0.000 0.906 43 V CB 0.809 32.620 31.823 -0.019 0.000 0.995 43 V HN 0.539 nan 8.190 nan 0.000 0.467 44 P HA 0.280 nan 4.420 nan 0.000 0.277 44 P C 0.432 177.790 177.300 0.097 0.000 1.240 44 P CA 0.044 63.155 63.100 0.018 0.000 0.798 44 P CB 0.692 32.362 31.700 -0.050 0.000 0.979 45 G N 1.024 109.990 108.800 0.277 0.000 2.664 45 G HA2 0.343 4.302 3.960 -0.002 0.000 0.242 45 G HA3 0.343 4.302 3.960 -0.002 0.000 0.242 45 G C -1.372 173.458 174.900 -0.117 0.000 1.225 45 G CA 0.022 45.169 45.100 0.079 0.000 0.849 45 G HN 0.454 nan 8.290 nan 0.000 0.581 46 F N 0.251 119.840 119.950 -0.601 0.000 2.569 46 F HA 0.671 5.196 4.527 -0.003 0.000 0.312 46 F C 0.322 175.854 175.800 -0.447 0.000 1.109 46 F CA 0.594 58.370 58.000 -0.374 0.000 0.919 46 F CB 1.851 40.759 39.000 -0.153 0.000 1.211 46 F HN 1.178 nan 8.300 nan 0.000 0.446 47 G N 3.928 112.105 108.800 -1.038 0.000 2.302 47 G HA2 0.066 4.024 3.960 -0.002 0.000 0.264 47 G HA3 0.066 4.024 3.960 -0.002 0.000 0.264 47 G C -1.882 172.892 174.900 -0.209 0.000 1.335 47 G CA -0.850 43.849 45.100 -0.668 0.000 0.982 47 G HN 0.685 nan 8.290 nan 0.000 0.473 48 D N 1.799 122.186 120.400 -0.022 0.000 2.358 48 D HA 0.357 4.996 4.640 -0.002 0.000 0.258 48 D C -0.670 175.704 176.300 0.123 0.000 1.223 48 D CA -1.477 52.549 54.000 0.043 0.000 0.886 48 D CB 1.654 42.484 40.800 0.050 0.000 1.120 48 D HN 0.089 nan 8.370 nan 0.000 0.482 49 P HA -0.044 nan 4.420 nan 0.000 0.234 49 P C 0.104 177.399 177.300 -0.008 0.000 1.167 49 P CA 0.615 63.741 63.100 0.045 0.000 0.763 49 P CB 0.595 32.325 31.700 0.050 0.000 0.835 50 E N -0.508 119.697 120.200 0.009 0.000 2.685 50 E HA 0.306 4.655 4.350 -0.002 0.000 0.208 50 E C 0.484 177.082 176.600 -0.003 0.000 0.996 50 E CA -0.656 55.741 56.400 -0.004 0.000 1.054 50 E CB 0.436 30.140 29.700 0.006 0.000 1.075 50 E HN 0.121 nan 8.360 nan 0.000 0.460 51 A N 0.876 123.698 122.820 0.003 0.000 2.520 51 A HA 0.114 4.433 4.320 -0.002 0.000 0.235 51 A C 1.125 178.691 177.584 -0.030 0.000 1.065 51 A CA 0.203 52.248 52.037 0.012 0.000 0.764 51 A CB 0.478 19.518 19.000 0.066 0.000 1.002 51 A HN 0.007 nan 8.150 nan 0.000 0.502 52 R N 0.102 120.585 120.500 -0.028 0.000 2.335 52 R HA 0.392 4.731 4.340 -0.002 0.000 0.210 52 R C -0.328 175.916 176.300 -0.093 0.000 0.892 52 R CA 0.507 56.573 56.100 -0.056 0.000 1.048 52 R CB 0.155 30.436 30.300 -0.032 0.000 1.067 52 R HN 0.717 nan 8.270 nan 0.000 0.524 53 I N 0.873 121.404 120.570 -0.066 0.000 2.498 53 I HA 0.290 4.459 4.170 -0.002 0.000 0.290 53 I C -1.246 174.855 176.117 -0.026 0.000 1.032 53 I CA -1.010 60.247 61.300 -0.072 0.000 1.073 53 I CB 2.399 40.380 38.000 -0.032 0.000 1.251 53 I HN -0.167 nan 8.210 nan 0.000 0.426 54 L N 7.189 128.380 121.223 -0.053 0.000 2.349 54 L HA 0.541 4.880 4.340 -0.002 0.000 0.278 54 L C -1.556 175.442 176.870 0.214 0.000 0.996 54 L CA -0.718 54.185 54.840 0.104 0.000 0.825 54 L CB 1.725 43.807 42.059 0.038 0.000 1.243 54 L HN 0.437 nan 8.230 nan 0.000 0.412 55 L N 5.912 127.305 121.223 0.283 0.000 2.264 55 L HA 0.409 4.748 4.340 -0.002 0.000 0.289 55 L C -0.701 176.474 176.870 0.508 0.000 1.044 55 L CA 0.145 55.180 54.840 0.325 0.000 0.807 55 L CB 1.112 43.296 42.059 0.208 0.000 1.192 55 L HN 0.417 nan 8.230 nan 0.000 0.425 56 F N 3.028 123.168 119.950 0.318 0.000 2.347 56 F HA 0.682 5.207 4.527 -0.003 0.000 0.366 56 F C 0.721 176.720 175.800 0.332 0.000 1.107 56 F CA -0.755 57.437 58.000 0.319 0.000 1.058 56 F CB 0.873 40.045 39.000 0.286 0.000 1.236 56 F HN 0.493 nan 8.300 nan 0.000 0.456 57 G N 3.958 112.860 108.800 0.169 0.000 2.510 57 G HA2 0.292 4.251 3.960 -0.002 0.000 0.280 57 G HA3 0.292 4.251 3.960 -0.002 0.000 0.280 57 G C 0.141 174.940 174.900 -0.169 0.000 1.386 57 G CA -0.409 44.779 45.100 0.148 0.000 1.047 57 G HN 0.641 nan 8.290 nan 0.000 0.527 58 L N -0.778 120.398 121.223 -0.077 0.000 2.187 58 L HA 0.674 5.013 4.340 -0.002 0.000 0.197 58 L C 1.095 177.881 176.870 -0.141 0.000 1.090 58 L CA 1.862 56.636 54.840 -0.109 0.000 0.781 58 L CB -0.372 41.678 42.059 -0.016 0.000 0.956 58 L HN 0.851 nan 8.230 nan 0.000 0.463 59 A N -1.711 121.037 122.820 -0.120 0.000 2.608 59 A HA 0.679 4.998 4.320 -0.002 0.000 0.292 59 A C -2.742 174.765 177.584 -0.129 0.000 1.066 59 A CA -0.908 51.064 52.037 -0.108 0.000 0.676 59 A CB -0.091 18.881 19.000 -0.045 0.000 1.277 59 A HN 0.060 nan 8.150 nan 0.000 0.413 60 P HA 0.373 nan 4.420 nan 0.000 0.269 60 P C 0.346 177.615 177.300 -0.052 0.000 1.209 60 P CA 0.385 63.416 63.100 -0.116 0.000 0.776 60 P CB 0.688 32.351 31.700 -0.062 0.000 0.876 61 G N 1.010 109.774 108.800 -0.059 0.000 2.395 61 G HA2 0.374 4.333 3.960 -0.002 0.000 0.283 61 G HA3 0.374 4.333 3.960 -0.002 0.000 0.283 61 G C 1.100 175.982 174.900 -0.030 0.000 1.178 61 G CA -0.028 45.067 45.100 -0.007 0.000 0.837 61 G HN 0.518 nan 8.290 nan 0.000 0.518 62 A N 1.511 124.308 122.820 -0.039 0.000 1.948 62 A HA -0.127 4.192 4.320 -0.002 0.000 0.220 62 A C 1.551 178.873 177.584 -0.438 0.000 1.177 62 A CA 1.407 53.291 52.037 -0.254 0.000 0.636 62 A CB -0.341 18.446 19.000 -0.355 0.000 0.815 62 A HN 0.712 nan 8.150 nan 0.000 0.449 63 H N -1.824 117.301 119.070 0.091 0.000 2.581 63 H HA 0.301 4.857 4.556 0.000 0.000 0.275 63 H C 1.335 176.568 175.328 -0.159 0.000 1.126 63 H CA 0.426 56.495 56.048 0.035 0.000 1.097 63 H CB 0.001 29.866 29.762 0.172 0.000 1.626 63 H HN 0.468 nan 8.280 nan 0.000 0.565 64 G N 0.686 109.443 108.800 -0.071 0.000 3.198 64 G HA2 -0.052 3.907 3.960 -0.002 0.000 0.203 64 G HA3 -0.052 3.907 3.960 -0.002 0.000 0.203 64 G C 1.417 176.216 174.900 -0.169 0.000 1.950 64 G CA 0.451 45.484 45.100 -0.112 0.000 0.798 64 G HN 0.281 nan 8.290 nan 0.000 0.720 65 S N 0.492 116.105 115.700 -0.145 0.000 2.419 65 S HA -0.157 4.312 4.470 -0.002 0.000 0.233 65 S C 1.877 176.409 174.600 -0.113 0.000 1.016 65 S CA 1.762 59.857 58.200 -0.175 0.000 0.974 65 S CB -0.417 62.665 63.200 -0.196 0.000 0.786 65 S HN 0.436 nan 8.310 nan 0.000 0.492 66 N N 1.856 120.524 118.700 -0.053 0.000 2.381 66 N HA -0.059 4.680 4.740 -0.002 0.000 0.182 66 N C 1.763 177.305 175.510 0.053 0.000 1.025 66 N CA 1.103 54.188 53.050 0.058 0.000 0.888 66 N CB -0.221 38.283 38.487 0.028 0.000 0.965 66 N HN 0.650 nan 8.380 nan 0.000 0.438 67 R N -0.882 119.505 120.500 -0.189 0.000 2.074 67 R HA 0.017 4.356 4.340 -0.002 0.000 0.218 67 R C 1.888 177.968 176.300 -0.367 0.000 1.137 67 R CA 1.652 57.407 56.100 -0.574 0.000 0.998 67 R CB -0.565 29.143 30.300 -0.986 0.000 0.895 67 R HN 0.360 nan 8.270 nan 0.000 0.442 68 T N -3.144 111.210 114.554 -0.335 0.000 2.985 68 T HA 0.152 4.501 4.350 -0.002 0.000 0.266 68 T C 1.447 175.934 174.700 -0.356 0.000 1.076 68 T CA 0.861 62.772 62.100 -0.314 0.000 1.135 68 T CB 0.180 68.854 68.868 -0.324 0.000 0.890 68 T HN 0.511 nan 8.240 nan 0.000 0.480 69 G N 1.290 109.831 108.800 -0.432 0.000 2.176 69 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.253 69 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.253 69 G C 0.081 174.530 174.900 -0.751 0.000 0.979 69 G CA 0.138 44.672 45.100 -0.944 0.000 0.641 69 G HN 0.863 nan 8.290 nan 0.000 0.530 70 R N 0.497 120.705 120.500 -0.486 0.000 2.561 70 R HA 0.539 4.878 4.340 -0.002 0.000 0.297 70 R C -2.814 173.337 176.300 -0.249 0.000 0.969 70 R CA -2.245 53.607 56.100 -0.413 0.000 0.879 70 R CB 1.811 31.773 30.300 -0.564 0.000 1.178 70 R HN -0.027 nan 8.270 nan 0.000 0.445 71 P HA -0.089 nan 4.420 nan 0.000 0.261 71 P C -0.584 176.798 177.300 0.138 0.000 1.165 71 P CA 0.770 63.804 63.100 -0.109 0.000 0.759 71 P CB 0.006 31.737 31.700 0.051 0.000 0.772 72 F N -0.570 119.392 119.950 0.020 0.000 2.945 72 F HA -0.280 4.248 4.527 0.001 0.000 0.334 72 F C 0.806 176.670 175.800 0.107 0.000 0.683 72 F CA 1.209 59.244 58.000 0.057 0.000 1.044 72 F CB -2.607 36.412 39.000 0.031 0.000 1.478 72 F HN 0.226 nan 8.300 nan 0.000 0.324 73 T N 0.375 115.024 114.554 0.159 0.000 2.761 73 T HA 0.461 4.810 4.350 -0.002 0.000 0.296 73 T C 1.099 175.737 174.700 -0.102 0.000 0.934 73 T CA 0.655 62.752 62.100 -0.005 0.000 1.091 73 T CB 1.190 69.931 68.868 -0.211 0.000 0.896 73 T HN 0.870 nan 8.240 nan 0.000 0.515 74 G N 3.308 112.054 108.800 -0.089 0.000 2.201 74 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.212 74 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.212 74 G C -0.209 174.645 174.900 -0.078 0.000 0.994 74 G CA 0.021 45.024 45.100 -0.161 0.000 0.644 74 G HN 0.854 nan 8.290 nan 0.000 0.508 75 D N -1.208 119.202 120.400 0.016 0.000 2.714 75 D HA 0.765 5.404 4.640 -0.002 0.000 0.278 75 D C 1.482 177.839 176.300 0.095 0.000 1.102 75 D CA 0.384 54.425 54.000 0.067 0.000 1.108 75 D CB 0.619 41.461 40.800 0.070 0.000 1.444 75 D HN 0.724 nan 8.370 nan 0.000 0.568 76 A N -0.028 122.845 122.820 0.088 0.000 1.986 76 A HA -0.164 4.154 4.320 -0.002 0.000 0.220 76 A C 2.024 179.661 177.584 0.089 0.000 1.171 76 A CA 2.905 54.988 52.037 0.077 0.000 0.640 76 A CB -1.372 17.651 19.000 0.038 0.000 0.811 76 A HN 0.655 nan 8.150 nan 0.000 0.451 77 S N -0.457 115.301 115.700 0.096 0.000 2.356 77 S HA -0.018 4.451 4.470 -0.002 0.000 0.223 77 S C 2.064 176.761 174.600 0.162 0.000 1.032 77 S CA 1.419 59.691 58.200 0.120 0.000 1.005 77 S CB -1.299 62.051 63.200 0.250 0.000 0.867 77 S HN 0.704 nan 8.310 nan 0.000 0.449 78 G N 1.271 110.213 108.800 0.237 0.000 2.422 78 G HA2 0.150 4.109 3.960 -0.002 0.000 0.218 78 G HA3 0.150 4.109 3.960 -0.002 0.000 0.218 78 G C 1.629 176.692 174.900 0.272 0.000 1.140 78 G CA 0.680 45.969 45.100 0.317 0.000 0.775 78 G HN 0.802 nan 8.290 nan 0.000 0.545 79 A N -0.026 122.908 122.820 0.190 0.000 2.019 79 A HA 0.135 4.454 4.320 -0.002 0.000 0.219 79 A C 2.044 179.718 177.584 0.150 0.000 1.164 79 A CA 1.380 53.505 52.037 0.147 0.000 0.644 79 A CB -0.361 18.709 19.000 0.117 0.000 0.805 79 A HN 0.434 nan 8.150 nan 0.000 0.449 80 F N -0.635 119.308 119.950 -0.012 0.000 2.274 80 F HA 0.163 4.690 4.527 -0.001 0.000 0.288 80 F C 1.802 177.544 175.800 -0.096 0.000 1.069 80 F CA 1.076 59.039 58.000 -0.062 0.000 1.343 80 F CB -0.165 38.761 39.000 -0.124 0.000 1.089 80 F HN 0.164 nan 8.300 nan 0.000 0.517 81 L N -0.770 120.473 121.223 0.033 0.000 2.005 81 L HA -0.220 4.119 4.340 -0.002 0.000 0.207 81 L C 2.313 179.079 176.870 -0.173 0.000 1.072 81 L CA 1.638 56.373 54.840 -0.175 0.000 0.744 81 L CB -0.743 41.047 42.059 -0.449 0.000 0.895 81 L HN 0.142 nan 8.230 nan 0.000 0.433 82 Y N 0.160 120.444 120.300 -0.026 0.000 2.165 82 Y HA -0.161 4.388 4.550 -0.002 0.000 0.286 82 Y C -0.391 175.511 175.900 0.003 0.000 1.155 82 Y CA 1.663 59.759 58.100 -0.006 0.000 1.164 82 Y CB -1.963 36.490 38.460 -0.012 0.000 0.978 82 Y HN 0.307 nan 8.280 nan 0.000 0.513 83 P HA -0.130 nan 4.420 nan 0.000 0.219 83 P C 1.424 178.753 177.300 0.049 0.000 1.150 83 P CA 1.436 64.571 63.100 0.059 0.000 0.814 83 P CB -0.018 31.679 31.700 -0.005 0.000 0.787 84 L N -1.711 119.498 121.223 -0.023 0.000 2.156 84 L HA -0.091 4.248 4.340 -0.002 0.000 0.208 84 L C 2.342 179.233 176.870 0.035 0.000 1.095 84 L CA 0.940 55.773 54.840 -0.011 0.000 0.770 84 L CB -0.789 41.262 42.059 -0.013 0.000 0.914 84 L HN -0.030 nan 8.230 nan 0.000 0.439 85 L N -0.776 120.479 121.223 0.053 0.000 2.046 85 L HA -0.275 4.064 4.340 -0.002 0.000 0.208 85 L C 2.780 179.680 176.870 0.051 0.000 1.077 85 L CA 1.280 56.143 54.840 0.038 0.000 0.747 85 L CB -0.746 41.334 42.059 0.035 0.000 0.896 85 L HN 0.419 nan 8.230 nan 0.000 0.432 86 H N 0.057 119.140 119.070 0.022 0.000 2.357 86 H HA -0.208 4.347 4.556 -0.002 0.000 0.301 86 H C 2.090 177.434 175.328 0.026 0.000 1.082 86 H CA 1.915 57.978 56.048 0.026 0.000 1.342 86 H CB 0.375 30.155 29.762 0.029 0.000 1.389 86 H HN 0.266 nan 8.280 nan 0.000 0.511 87 E N 0.905 121.135 120.200 0.049 0.000 2.153 87 E HA -0.068 4.280 4.350 -0.002 0.000 0.194 87 E C 1.998 178.560 176.600 -0.063 0.000 0.988 87 E CA 1.220 57.618 56.400 -0.003 0.000 0.811 87 E CB -0.376 29.342 29.700 0.029 0.000 0.746 87 E HN 0.484 nan 8.360 nan 0.000 0.466 88 A N -0.534 122.252 122.820 -0.057 0.000 2.235 88 A HA 0.314 4.633 4.320 -0.002 0.000 0.208 88 A C 1.665 179.213 177.584 -0.060 0.000 1.172 88 A CA 0.867 52.867 52.037 -0.062 0.000 0.786 88 A CB -0.689 18.269 19.000 -0.069 0.000 0.804 88 A HN 0.498 nan 8.150 nan 0.000 0.479 89 G N -1.263 107.484 108.800 -0.087 0.000 2.171 89 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.238 89 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.238 89 G C 0.351 175.311 174.900 0.099 0.000 1.039 89 G CA 0.388 45.465 45.100 -0.039 0.000 0.759 89 G HN 0.555 nan 8.290 nan 0.000 0.501 90 L N 0.460 121.716 121.223 0.054 0.000 2.857 90 L HA 0.439 4.778 4.340 -0.002 0.000 0.249 90 L C 1.059 177.844 176.870 -0.141 0.000 1.172 90 L CA 0.606 55.493 54.840 0.077 0.000 0.980 90 L CB 0.317 42.386 42.059 0.017 0.000 1.299 90 L HN 0.543 nan 8.230 nan 0.000 0.535 91 S N -2.732 112.810 115.700 -0.263 0.000 2.596 91 S HA 0.240 4.709 4.470 -0.002 0.000 0.270 91 S C 0.620 175.024 174.600 -0.326 0.000 1.155 91 S CA -0.014 57.889 58.200 -0.496 0.000 0.827 91 S CB 1.542 64.705 63.200 -0.063 0.000 1.130 91 S HN 0.065 nan 8.310 nan 0.000 0.467 92 S N 0.154 115.679 115.700 -0.292 0.000 2.436 92 S HA 0.156 4.625 4.470 -0.002 0.000 0.228 92 S C 0.484 175.205 174.600 0.203 0.000 1.014 92 S CA 0.615 58.863 58.200 0.080 0.000 0.950 92 S CB -0.857 62.380 63.200 0.061 0.000 0.784 92 S HN 1.063 nan 8.310 nan 0.000 0.504 93 K N -0.829 119.655 120.400 0.140 0.000 2.575 93 K HA 0.468 4.787 4.320 -0.002 0.000 0.279 93 K C -3.222 173.292 176.600 -0.144 0.000 0.969 93 K CA -1.865 54.366 56.287 -0.093 0.000 0.868 93 K CB 0.950 33.396 32.500 -0.090 0.000 1.457 93 K HN -0.282 nan 8.250 nan 0.000 0.426 94 P HA -0.124 nan 4.420 nan 0.000 0.217 94 P C -0.703 176.576 177.300 -0.034 0.000 1.150 94 P CA 1.197 64.207 63.100 -0.150 0.000 0.832 94 P CB 0.212 31.782 31.700 -0.216 0.000 0.787 95 E N -0.962 119.181 120.200 -0.094 0.000 2.248 95 E HA 0.446 4.795 4.350 -0.002 0.000 0.272 95 E C -0.374 176.074 176.600 -0.253 0.000 1.008 95 E CA -0.650 55.678 56.400 -0.120 0.000 0.856 95 E CB 1.197 30.830 29.700 -0.111 0.000 1.120 95 E HN -0.239 nan 8.360 nan 0.000 0.397 96 S N 2.414 117.865 115.700 -0.414 0.000 2.605 96 S HA 0.532 5.001 4.470 -0.002 0.000 0.308 96 S C -1.231 173.105 174.600 -0.441 0.000 1.113 96 S CA -0.615 57.185 58.200 -0.667 0.000 1.049 96 S CB 0.180 62.414 63.200 -1.610 0.000 1.001 96 S HN 0.387 nan 8.310 nan 0.000 0.480 97 L N 5.834 126.846 121.223 -0.352 0.000 2.422 97 L HA 0.598 4.937 4.340 -0.002 0.000 0.264 97 L C -2.288 174.418 176.870 -0.273 0.000 0.984 97 L CA -2.477 52.203 54.840 -0.266 0.000 0.819 97 L CB 2.795 44.746 42.059 -0.180 0.000 1.330 97 L HN 0.499 nan 8.230 nan 0.000 0.410 98 P HA 0.041 nan 4.420 nan 0.000 0.265 98 P C 0.693 177.888 177.300 -0.175 0.000 1.193 98 P CA 0.776 63.725 63.100 -0.251 0.000 0.765 98 P CB 1.057 32.612 31.700 -0.241 0.000 0.823 99 G N 2.146 110.855 108.800 -0.151 0.000 2.176 99 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.253 99 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.253 99 G C 0.058 174.913 174.900 -0.075 0.000 0.979 99 G CA 0.412 45.456 45.100 -0.093 0.000 0.641 99 G HN 0.775 nan 8.290 nan 0.000 0.530 100 D N 0.436 120.777 120.400 -0.099 0.000 2.433 100 D HA 0.452 5.091 4.640 -0.002 0.000 0.255 100 D C 0.754 177.034 176.300 -0.033 0.000 1.226 100 D CA -0.053 53.903 54.000 -0.074 0.000 1.015 100 D CB 0.318 41.054 40.800 -0.107 0.000 1.091 100 D HN 0.203 nan 8.370 nan 0.000 0.527 101 D N -0.712 119.679 120.400 -0.016 0.000 2.460 101 D HA 0.105 4.744 4.640 -0.002 0.000 0.229 101 D C 0.302 176.624 176.300 0.036 0.000 1.170 101 D CA -0.665 53.346 54.000 0.018 0.000 0.827 101 D CB -0.778 40.032 40.800 0.017 0.000 0.973 101 D HN 0.223 nan 8.370 nan 0.000 0.496 102 L N 1.967 123.212 121.223 0.036 0.000 2.499 102 L HA 0.216 4.555 4.340 -0.002 0.000 0.273 102 L C 0.173 177.125 176.870 0.136 0.000 1.195 102 L CA 0.275 55.153 54.840 0.064 0.000 0.882 102 L CB 0.266 42.340 42.059 0.025 0.000 1.133 102 L HN 0.242 nan 8.230 nan 0.000 0.483 103 R N 5.244 125.761 120.500 0.027 0.000 2.673 103 R HA 0.661 5.000 4.340 -0.002 0.000 0.281 103 R C -1.700 174.456 176.300 -0.240 0.000 0.991 103 R CA -0.998 55.069 56.100 -0.055 0.000 0.896 103 R CB 0.967 31.267 30.300 -0.001 0.000 1.201 103 R HN 0.599 nan 8.270 nan 0.000 0.457 104 L N 2.641 123.728 121.223 -0.227 0.000 2.322 104 L HA 0.429 4.768 4.340 -0.002 0.000 0.279 104 L C -0.822 175.952 176.870 -0.159 0.000 1.036 104 L CA -1.277 53.411 54.840 -0.254 0.000 0.807 104 L CB 0.902 42.892 42.059 -0.114 0.000 1.226 104 L HN 0.563 nan 8.230 nan 0.000 0.433 105 Y N 0.968 121.276 120.300 0.014 0.000 2.594 105 Y HA 0.389 4.938 4.550 -0.001 0.000 0.342 105 Y C 1.192 177.088 175.900 -0.006 0.000 1.010 105 Y CA -0.996 57.104 58.100 -0.001 0.000 1.270 105 Y CB 0.545 39.001 38.460 -0.007 0.000 1.125 105 Y HN 0.862 nan 8.280 nan 0.000 0.513 106 G N 1.592 110.472 108.800 0.133 0.000 2.160 106 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.251 106 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.251 106 G C -0.513 174.420 174.900 0.054 0.000 1.008 106 G CA 0.261 45.405 45.100 0.072 0.000 0.724 106 G HN 0.490 nan 8.290 nan 0.000 0.514 107 V N -0.469 119.481 119.914 0.060 0.000 2.735 107 V HA 0.748 4.867 4.120 -0.002 0.000 0.310 107 V C -0.574 175.592 176.094 0.121 0.000 1.061 107 V CA -1.192 61.150 62.300 0.070 0.000 0.913 107 V CB 2.159 34.006 31.823 0.041 0.000 1.005 107 V HN 0.365 nan 8.190 nan 0.000 0.428 108 Y N 4.200 124.514 120.300 0.023 0.000 2.442 108 Y HA 0.766 5.314 4.550 -0.003 0.000 0.344 108 Y C -1.081 174.912 175.900 0.156 0.000 0.976 108 Y CA -0.837 57.297 58.100 0.057 0.000 1.040 108 Y CB 1.801 40.288 38.460 0.047 0.000 1.228 108 Y HN 0.536 nan 8.280 nan 0.000 0.451 109 L N 5.908 127.064 121.223 -0.110 0.000 2.341 109 L HA 0.767 5.106 4.340 -0.002 0.000 0.278 109 L C -0.124 176.832 176.870 0.142 0.000 1.005 109 L CA -0.518 54.424 54.840 0.170 0.000 0.818 109 L CB 1.912 44.155 42.059 0.307 0.000 1.259 109 L HN 0.783 nan 8.230 nan 0.000 0.418 110 T N 1.136 115.908 114.554 0.365 0.000 2.637 110 T HA 0.867 5.216 4.350 -0.002 0.000 0.303 110 T C -1.904 172.891 174.700 0.159 0.000 1.288 110 T CA 0.143 62.417 62.100 0.291 0.000 1.040 110 T CB 1.866 71.028 68.868 0.490 0.000 1.644 110 T HN 0.806 nan 8.240 nan 0.000 0.480 111 A N -0.398 122.401 122.820 -0.036 0.000 2.602 111 A HA 0.852 5.171 4.320 -0.002 0.000 0.290 111 A C 0.902 178.106 177.584 -0.633 0.000 1.114 111 A CA 0.248 51.991 52.037 -0.489 0.000 0.683 111 A CB 0.488 19.297 19.000 -0.319 0.000 1.281 111 A HN 1.356 nan 8.150 nan 0.000 0.416 112 A N -0.340 121.945 122.820 -0.893 0.000 1.930 112 A HA 0.375 4.694 4.320 -0.002 0.000 0.217 112 A C 0.764 178.328 177.584 -0.032 0.000 1.175 112 A CA 1.947 53.781 52.037 -0.339 0.000 0.627 112 A CB -0.361 18.520 19.000 -0.198 0.000 0.815 112 A HN 1.206 nan 8.150 nan 0.000 0.443 113 V N -0.707 119.167 119.914 -0.067 0.000 2.604 113 V HA 0.355 4.474 4.120 -0.002 0.000 0.305 113 V C 0.535 176.634 176.094 0.008 0.000 1.043 113 V CA -0.660 61.651 62.300 0.018 0.000 0.888 113 V CB 1.658 33.485 31.823 0.007 0.000 0.995 113 V HN 0.475 nan 8.190 nan 0.000 0.429 114 R N 1.448 121.983 120.500 0.058 0.000 2.432 114 R HA 0.361 4.700 4.340 -0.002 0.000 0.260 114 R C -0.394 175.924 176.300 0.031 0.000 0.935 114 R CA 0.005 56.125 56.100 0.034 0.000 1.080 114 R CB 0.520 30.849 30.300 0.047 0.000 1.155 114 R HN 0.589 nan 8.270 nan 0.000 0.531 115 C N 0.968 120.293 119.300 0.042 0.000 2.498 115 C HA 0.622 5.081 4.460 -0.002 0.000 0.316 115 C C 0.530 175.562 174.990 0.070 0.000 1.209 115 C CA -1.415 57.636 59.018 0.056 0.000 1.518 115 C CB 1.454 29.231 27.740 0.061 0.000 2.147 115 C HN 0.475 nan 8.230 nan 0.000 0.483 116 A N 5.636 128.511 122.820 0.093 0.000 2.545 116 A HA 0.461 4.779 4.320 -0.002 0.000 0.253 116 A C -2.193 175.550 177.584 0.264 0.000 1.074 116 A CA -0.085 52.038 52.037 0.143 0.000 0.760 116 A CB -0.379 18.696 19.000 0.123 0.000 1.005 116 A HN 0.687 nan 8.150 nan 0.000 0.506 117 P HA 0.452 nan 4.420 nan 0.000 0.292 117 P C -3.001 174.227 177.300 -0.120 0.000 1.300 117 P CA -2.383 60.728 63.100 0.019 0.000 0.900 117 P CB 1.216 32.902 31.700 -0.024 0.000 1.139 118 P HA -0.011 nan 4.420 nan 0.000 0.266 118 P C 0.295 177.444 177.300 -0.250 0.000 1.195 118 P CA 0.622 63.289 63.100 -0.721 0.000 0.768 118 P CB 0.006 31.103 31.700 -1.006 0.000 0.838 119 K N 1.600 121.939 120.400 -0.103 0.000 3.193 119 K HA -0.259 4.060 4.320 -0.002 0.000 0.294 119 K C -0.051 176.548 176.600 -0.002 0.000 1.185 119 K CA 1.165 57.434 56.287 -0.030 0.000 0.866 119 K CB -2.593 29.867 32.500 -0.066 0.000 1.227 119 K HN 0.694 nan 8.250 nan 0.000 0.467 120 N N -0.465 118.244 118.700 0.016 0.000 2.725 120 N HA -0.220 4.519 4.740 -0.002 0.000 0.249 120 N C -0.238 175.273 175.510 0.001 0.000 1.103 120 N CA 1.705 54.770 53.050 0.026 0.000 0.707 120 N CB -0.724 37.790 38.487 0.045 0.000 1.043 120 N HN 0.570 nan 8.380 nan 0.000 0.553 121 K N 0.548 120.929 120.400 -0.032 0.000 2.575 121 K HA 0.294 4.613 4.320 -0.002 0.000 0.236 121 K C -2.732 173.836 176.600 -0.053 0.000 0.976 121 K CA -1.838 54.425 56.287 -0.040 0.000 0.985 121 K CB 1.553 34.026 32.500 -0.045 0.000 1.198 121 K HN -0.091 nan 8.250 nan 0.000 0.464 122 P HA 0.055 nan 4.420 nan 0.000 0.274 122 P C -0.345 176.937 177.300 -0.030 0.000 1.237 122 P CA -0.239 62.843 63.100 -0.031 0.000 0.793 122 P CB 1.058 32.751 31.700 -0.013 0.000 0.977 123 T N -2.058 112.481 114.554 -0.026 0.000 2.847 123 T HA 0.305 4.653 4.350 -0.002 0.000 0.279 123 T C -1.892 172.803 174.700 -0.008 0.000 0.984 123 T CA -1.824 60.263 62.100 -0.022 0.000 0.988 123 T CB 0.261 69.115 68.868 -0.023 0.000 1.040 123 T HN 0.130 nan 8.240 nan 0.000 0.528 124 P HA -0.052 nan 4.420 nan 0.000 0.216 124 P C 1.432 178.736 177.300 0.007 0.000 1.150 124 P CA 0.925 64.025 63.100 0.001 0.000 0.837 124 P CB 0.110 31.809 31.700 -0.001 0.000 0.786 125 E N 0.065 120.268 120.200 0.004 0.000 2.077 125 E HA -0.216 4.133 4.350 -0.002 0.000 0.193 125 E C 1.736 178.346 176.600 0.018 0.000 0.989 125 E CA 1.118 57.523 56.400 0.008 0.000 0.800 125 E CB -0.180 29.522 29.700 0.004 0.000 0.746 125 E HN 0.273 nan 8.360 nan 0.000 0.452 126 E N 0.270 120.481 120.200 0.019 0.000 2.072 126 E HA -0.163 4.186 4.350 -0.002 0.000 0.191 126 E C 2.235 178.863 176.600 0.047 0.000 0.985 126 E CA 0.903 57.324 56.400 0.035 0.000 0.801 126 E CB -0.021 29.695 29.700 0.025 0.000 0.750 126 E HN 0.289 nan 8.360 nan 0.000 0.452 127 L N 0.619 121.864 121.223 0.036 0.000 2.046 127 L HA -0.186 4.153 4.340 -0.002 0.000 0.208 127 L C 2.538 179.440 176.870 0.054 0.000 1.077 127 L CA 1.225 56.094 54.840 0.047 0.000 0.747 127 L CB -0.252 41.828 42.059 0.035 0.000 0.896 127 L HN 0.050 nan 8.230 nan 0.000 0.432 128 R N -0.450 120.071 120.500 0.036 0.000 2.115 128 R HA -0.103 4.236 4.340 -0.002 0.000 0.230 128 R C 2.366 178.680 176.300 0.022 0.000 1.111 128 R CA 1.165 57.281 56.100 0.025 0.000 0.976 128 R CB -0.404 29.903 30.300 0.011 0.000 0.870 128 R HN 0.365 nan 8.270 nan 0.000 0.445 129 A N 0.394 123.234 122.820 0.034 0.000 1.873 129 A HA -0.173 4.146 4.320 -0.002 0.000 0.215 129 A C 2.252 179.869 177.584 0.056 0.000 1.186 129 A CA 1.198 53.255 52.037 0.034 0.000 0.616 129 A CB -0.883 18.151 19.000 0.058 0.000 0.823 129 A HN 0.455 nan 8.150 nan 0.000 0.442 130 C N -0.478 118.899 119.300 0.128 0.000 2.472 130 C HA 0.265 4.724 4.460 -0.002 0.000 0.278 130 C C 3.018 178.122 174.990 0.190 0.000 1.447 130 C CA 0.290 59.454 59.018 0.243 0.000 1.773 130 C CB -1.607 26.283 27.740 0.251 0.000 1.793 130 C HN 0.643 nan 8.230 nan 0.000 0.544 131 A N 1.526 124.405 122.820 0.098 0.000 2.076 131 A HA -0.212 4.107 4.320 -0.002 0.000 0.220 131 A C 2.265 179.859 177.584 0.017 0.000 1.160 131 A CA 1.680 53.765 52.037 0.080 0.000 0.653 131 A CB -0.570 18.460 19.000 0.049 0.000 0.801 131 A HN 0.833 nan 8.150 nan 0.000 0.455 132 R N -1.642 118.794 120.500 -0.107 0.000 2.115 132 R HA -0.148 4.191 4.340 -0.002 0.000 0.230 132 R C 1.769 177.910 176.300 -0.266 0.000 1.111 132 R CA 1.466 57.401 56.100 -0.275 0.000 0.976 132 R CB -0.591 29.409 30.300 -0.501 0.000 0.870 132 R HN 0.651 nan 8.270 nan 0.000 0.445 133 W N 1.240 122.617 121.300 0.127 0.000 2.576 133 W HA 0.102 4.758 4.660 -0.007 0.000 0.270 133 W C 2.106 178.701 176.519 0.127 0.000 1.255 133 W CA 0.717 58.181 57.345 0.199 0.000 1.314 133 W CB 0.072 29.695 29.460 0.272 0.000 1.101 133 W HN 0.017 nan 8.180 nan 0.000 0.595 134 T N 0.488 115.205 114.554 0.271 0.000 2.821 134 T HA -0.174 4.174 4.350 -0.002 0.000 0.267 134 T C 1.342 175.993 174.700 -0.082 0.000 1.046 134 T CA 1.545 63.710 62.100 0.107 0.000 1.139 134 T CB -0.182 68.733 68.868 0.077 0.000 0.871 134 T HN 0.229 nan 8.240 nan 0.000 0.454 135 E N 0.468 120.664 120.200 -0.006 0.000 2.051 135 E HA -0.093 4.256 4.350 -0.002 0.000 0.192 135 E C 2.377 178.968 176.600 -0.016 0.000 0.991 135 E CA 1.045 57.466 56.400 0.034 0.000 0.799 135 E CB -0.233 29.485 29.700 0.030 0.000 0.748 135 E HN 0.259 nan 8.360 nan 0.000 0.449 136 V N 1.355 121.266 119.914 -0.004 0.000 2.295 136 V HA -0.262 3.857 4.120 -0.002 0.000 0.246 136 V C 2.361 178.283 176.094 -0.286 0.000 1.049 136 V CA 2.092 64.362 62.300 -0.050 0.000 1.024 136 V CB -0.476 31.441 31.823 0.157 0.000 0.648 136 V HN 0.272 nan 8.190 nan 0.000 0.447 137 E N 0.027 119.994 120.200 -0.388 0.000 2.051 137 E HA -0.182 4.167 4.350 -0.002 0.000 0.192 137 E C 2.187 178.601 176.600 -0.309 0.000 0.991 137 E CA 1.219 57.285 56.400 -0.556 0.000 0.799 137 E CB -0.107 29.445 29.700 -0.246 0.000 0.748 137 E HN 0.543 nan 8.360 nan 0.000 0.449 138 L N -0.174 120.929 121.223 -0.199 0.000 2.291 138 L HA -0.007 4.332 4.340 -0.002 0.000 0.214 138 L C 2.456 179.279 176.870 -0.078 0.000 1.120 138 L CA 0.756 55.513 54.840 -0.138 0.000 0.799 138 L CB -0.387 41.543 42.059 -0.216 0.000 0.925 138 L HN 0.291 nan 8.230 nan 0.000 0.446 139 G N 0.084 108.832 108.800 -0.087 0.000 2.471 139 G HA2 -0.154 3.805 3.960 -0.002 0.000 0.219 139 G HA3 -0.154 3.805 3.960 -0.002 0.000 0.219 139 G C 1.491 176.350 174.900 -0.070 0.000 1.125 139 G CA 0.224 45.298 45.100 -0.044 0.000 0.775 139 G HN 0.293 nan 8.290 nan 0.000 0.548 140 L N -0.224 120.915 121.223 -0.140 0.000 2.591 140 L HA 0.351 4.690 4.340 -0.002 0.000 0.228 140 L C 0.462 177.244 176.870 -0.147 0.000 1.133 140 L CA 0.090 54.848 54.840 -0.136 0.000 0.880 140 L CB 0.203 42.153 42.059 -0.183 0.000 1.033 140 L HN 0.097 nan 8.230 nan 0.000 0.450 141 L N 1.251 122.387 121.223 -0.146 0.000 2.637 141 L HA 0.245 4.584 4.340 -0.002 0.000 0.241 141 L C -1.392 175.451 176.870 -0.046 0.000 1.398 141 L CA -0.827 53.929 54.840 -0.141 0.000 0.895 141 L CB 0.848 42.761 42.059 -0.244 0.000 1.183 141 L HN -0.126 nan 8.230 nan 0.000 0.497 142 P HA -0.113 nan 4.420 nan 0.000 0.226 142 P C 0.623 177.930 177.300 0.012 0.000 1.153 142 P CA 0.993 64.103 63.100 0.016 0.000 0.777 142 P CB 0.527 32.233 31.700 0.009 0.000 0.794 143 E N -0.155 120.035 120.200 -0.016 0.000 2.489 143 E HA 0.077 4.426 4.350 -0.002 0.000 0.193 143 E C 0.533 177.107 176.600 -0.043 0.000 1.057 143 E CA -0.153 56.234 56.400 -0.020 0.000 0.866 143 E CB 0.008 29.695 29.700 -0.022 0.000 0.916 143 E HN 0.148 nan 8.360 nan 0.000 0.500 144 V N 2.004 121.873 119.914 -0.074 0.000 2.599 144 V HA -0.038 4.081 4.120 -0.002 0.000 0.300 144 V C 1.453 177.451 176.094 -0.159 0.000 1.034 144 V CA 0.710 62.895 62.300 -0.191 0.000 1.115 144 V CB 0.707 32.293 31.823 -0.396 0.000 0.934 144 V HN 0.121 nan 8.190 nan 0.000 0.485 145 R N 2.816 123.224 120.500 -0.153 0.000 2.287 145 R HA 0.318 4.657 4.340 -0.002 0.000 0.197 145 R C -0.558 175.736 176.300 -0.009 0.000 0.900 145 R CA 0.128 56.205 56.100 -0.038 0.000 1.052 145 R CB 1.010 31.321 30.300 0.018 0.000 1.117 145 R HN 0.540 nan 8.270 nan 0.000 0.568 146 V N 1.329 121.163 119.914 -0.134 0.000 2.531 146 V HA 0.337 4.456 4.120 -0.002 0.000 0.301 146 V C -1.403 174.580 176.094 -0.184 0.000 1.034 146 V CA -0.898 61.377 62.300 -0.041 0.000 0.865 146 V CB 1.555 33.367 31.823 -0.019 0.000 0.995 146 V HN 0.051 nan 8.190 nan 0.000 0.424 147 Y N 3.077 123.439 120.300 0.103 0.000 2.328 147 Y HA 0.606 5.155 4.550 -0.001 0.000 0.337 147 Y C 0.060 176.049 175.900 0.149 0.000 0.966 147 Y CA -0.880 57.295 58.100 0.125 0.000 1.136 147 Y CB 2.012 40.551 38.460 0.131 0.000 1.170 147 Y HN 0.377 nan 8.280 nan 0.000 0.470 148 V N 3.879 123.964 119.914 0.285 0.000 2.328 148 V HA 0.590 4.709 4.120 -0.002 0.000 0.278 148 V C 0.092 176.404 176.094 0.363 0.000 1.021 148 V CA -0.984 61.470 62.300 0.256 0.000 0.838 148 V CB 0.889 32.812 31.823 0.166 0.000 0.999 148 V HN 0.880 nan 8.190 nan 0.000 0.447 149 A N 6.560 129.603 122.820 0.372 0.000 2.309 149 A HA 0.675 4.994 4.320 -0.002 0.000 0.290 149 A C -0.150 177.690 177.584 0.427 0.000 1.206 149 A CA -0.337 51.965 52.037 0.441 0.000 0.850 149 A CB 0.058 19.316 19.000 0.430 0.000 1.118 149 A HN 0.858 nan 8.150 nan 0.000 0.523 150 L N 3.726 125.198 121.223 0.415 0.000 2.352 150 L HA 0.549 4.888 4.340 -0.002 0.000 0.272 150 L C 0.865 177.937 176.870 0.336 0.000 1.109 150 L CA 0.285 55.366 54.840 0.403 0.000 0.952 150 L CB -0.446 41.836 42.059 0.372 0.000 1.314 150 L HN 1.128 nan 8.230 nan 0.000 0.427 151 G N 1.480 110.501 108.800 0.369 0.000 2.570 151 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.686 151 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.686 151 G C 0.132 174.853 174.900 -0.297 0.000 1.257 151 G CA -0.191 44.909 45.100 -0.001 0.000 0.846 151 G HN 0.606 nan 8.290 nan 0.000 0.627 152 R N -0.093 119.800 120.500 -1.012 0.000 2.073 152 R HA -0.067 4.271 4.340 -0.002 0.000 0.234 152 R C 2.538 178.706 176.300 -0.220 0.000 1.134 152 R CA 1.931 57.535 56.100 -0.828 0.000 0.952 152 R CB -0.278 29.524 30.300 -0.830 0.000 0.850 152 R HN 0.560 nan 8.270 nan 0.000 0.433 153 I N 1.103 121.565 120.570 -0.179 0.000 2.226 153 I HA -0.181 3.988 4.170 -0.002 0.000 0.245 153 I C 2.546 178.690 176.117 0.046 0.000 1.100 153 I CA 1.453 62.722 61.300 -0.053 0.000 1.374 153 I CB -1.578 36.385 38.000 -0.063 0.000 1.057 153 I HN 0.282 nan 8.210 nan 0.000 0.413 154 A N 0.801 123.665 122.820 0.074 0.000 1.902 154 A HA -0.204 4.115 4.320 -0.002 0.000 0.217 154 A C 2.326 180.129 177.584 0.365 0.000 1.181 154 A CA 1.429 53.597 52.037 0.220 0.000 0.623 154 A CB -0.869 18.265 19.000 0.223 0.000 0.818 154 A HN 0.380 nan 8.150 nan 0.000 0.443 155 L N 0.256 121.652 121.223 0.289 0.000 2.017 155 L HA -0.153 4.186 4.340 -0.002 0.000 0.208 155 L C 2.133 179.135 176.870 0.221 0.000 1.073 155 L CA 2.472 57.498 54.840 0.310 0.000 0.745 155 L CB -0.741 41.556 42.059 0.396 0.000 0.894 155 L HN 0.522 nan 8.230 nan 0.000 0.432 156 E N -0.446 119.852 120.200 0.163 0.000 2.153 156 E HA -0.204 4.145 4.350 -0.002 0.000 0.194 156 E C 2.125 178.794 176.600 0.115 0.000 0.988 156 E CA 1.004 57.471 56.400 0.112 0.000 0.811 156 E CB -0.270 29.473 29.700 0.073 0.000 0.746 156 E HN 0.680 nan 8.360 nan 0.000 0.466 157 A N 1.093 124.018 122.820 0.175 0.000 1.898 157 A HA -0.120 4.199 4.320 -0.002 0.000 0.216 157 A C 2.160 179.830 177.584 0.143 0.000 1.181 157 A CA 0.867 53.027 52.037 0.204 0.000 0.620 157 A CB -0.463 18.755 19.000 0.363 0.000 0.819 157 A HN 0.122 nan 8.150 nan 0.000 0.442 158 L N -0.566 120.740 121.223 0.139 0.000 2.093 158 L HA -0.136 4.203 4.340 -0.002 0.000 0.208 158 L C 2.508 179.413 176.870 0.058 0.000 1.085 158 L CA 0.816 55.646 54.840 -0.015 0.000 0.755 158 L CB -0.502 41.577 42.059 0.033 0.000 0.904 158 L HN 0.374 nan 8.230 nan 0.000 0.435 159 L N -0.378 120.884 121.223 0.065 0.000 2.046 159 L HA -0.208 4.131 4.340 -0.002 0.000 0.208 159 L C 2.889 179.752 176.870 -0.012 0.000 1.077 159 L CA 1.238 56.077 54.840 -0.002 0.000 0.747 159 L CB -0.791 41.244 42.059 -0.040 0.000 0.896 159 L HN 0.247 nan 8.230 nan 0.000 0.432 160 A N -0.481 122.339 122.820 -0.000 0.000 1.902 160 A HA -0.293 4.026 4.320 -0.002 0.000 0.217 160 A C 2.122 179.662 177.584 -0.072 0.000 1.181 160 A CA 1.904 53.929 52.037 -0.020 0.000 0.623 160 A CB -0.861 18.143 19.000 0.007 0.000 0.818 160 A HN 0.533 nan 8.150 nan 0.000 0.443 161 H N -1.698 117.237 119.070 -0.225 0.000 2.387 161 H HA -0.098 4.455 4.556 -0.004 0.000 0.299 161 H C 0.968 175.996 175.328 -0.500 0.000 1.099 161 H CA 1.948 57.744 56.048 -0.420 0.000 1.315 161 H CB -0.223 29.137 29.762 -0.670 0.000 1.380 161 H HN 0.442 nan 8.280 nan 0.000 0.513 162 F N -0.412 119.414 119.950 -0.207 0.000 2.727 162 F HA 0.288 4.816 4.527 0.001 0.000 0.302 162 F C 1.736 177.416 175.800 -0.200 0.000 1.097 162 F CA 0.497 58.345 58.000 -0.252 0.000 1.330 162 F CB 0.211 39.084 39.000 -0.212 0.000 1.084 162 F HN 0.344 nan 8.300 nan 0.000 0.578 163 G N 1.512 110.285 108.800 -0.045 0.000 2.246 163 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.273 163 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.273 163 G C -0.162 174.715 174.900 -0.039 0.000 1.055 163 G CA -0.117 44.955 45.100 -0.046 0.000 0.851 163 G HN 0.307 nan 8.290 nan 0.000 0.500 164 L N 0.019 121.201 121.223 -0.069 0.000 2.325 164 L HA 0.598 4.937 4.340 -0.002 0.000 0.278 164 L C 0.985 177.807 176.870 -0.079 0.000 1.023 164 L CA -1.294 53.458 54.840 -0.147 0.000 0.811 164 L CB 1.118 42.906 42.059 -0.453 0.000 1.249 164 L HN 0.019 nan 8.230 nan 0.000 0.431 165 R N 2.126 122.648 120.500 0.036 0.000 2.442 165 R HA 0.102 4.441 4.340 -0.002 0.000 0.291 165 R C 0.754 177.131 176.300 0.130 0.000 1.069 165 R CA -0.173 55.975 56.100 0.079 0.000 1.022 165 R CB 0.818 31.166 30.300 0.080 0.000 0.976 165 R HN 0.602 nan 8.270 nan 0.000 0.443 166 K N 1.038 121.479 120.400 0.068 0.000 2.057 166 K HA -0.171 4.148 4.320 -0.002 0.000 0.207 166 K C 2.041 178.684 176.600 0.072 0.000 1.049 166 K CA 2.031 58.362 56.287 0.074 0.000 0.931 166 K CB -0.012 32.522 32.500 0.056 0.000 0.714 166 K HN 0.650 nan 8.250 nan 0.000 0.440 167 S N 1.242 116.970 115.700 0.047 0.000 2.365 167 S HA -0.190 4.279 4.470 -0.002 0.000 0.225 167 S C 2.205 176.786 174.600 -0.032 0.000 1.039 167 S CA 1.294 59.504 58.200 0.017 0.000 1.033 167 S CB -0.393 62.812 63.200 0.009 0.000 0.887 167 S HN 0.315 nan 8.310 nan 0.000 0.447 168 A N 0.610 123.383 122.820 -0.077 0.000 2.208 168 A HA 0.211 4.530 4.320 -0.002 0.000 0.209 168 A C 0.423 177.578 177.584 -0.716 0.000 1.161 168 A CA 0.353 52.202 52.037 -0.313 0.000 0.782 168 A CB -0.399 18.392 19.000 -0.349 0.000 0.816 168 A HN 0.741 nan 8.150 nan 0.000 0.477 169 H N -0.231 118.647 119.070 -0.319 0.000 2.439 169 H HA 0.257 4.812 4.556 -0.001 0.000 0.230 169 H C -2.783 172.423 175.328 -0.204 0.000 1.420 169 H CA -1.942 53.679 56.048 -0.712 0.000 1.305 169 H CB 0.030 29.309 29.762 -0.805 0.000 1.667 169 H HN 0.252 nan 8.280 nan 0.000 0.515 170 P HA -0.099 nan 4.420 nan 0.000 0.267 170 P C -0.094 177.382 177.300 0.293 0.000 1.200 170 P CA -0.071 63.142 63.100 0.188 0.000 0.772 170 P CB 1.046 32.831 31.700 0.142 0.000 0.855 171 F N 3.994 124.044 119.950 0.167 0.000 2.410 171 F HA 0.415 4.943 4.527 0.002 0.000 0.348 171 F C 0.676 176.561 175.800 0.142 0.000 1.106 171 F CA -0.080 58.023 58.000 0.172 0.000 1.163 171 F CB 0.712 39.799 39.000 0.145 0.000 1.129 171 F HN 0.415 nan 8.300 nan 0.000 0.516 172 R N 3.618 123.522 120.500 -0.994 0.000 2.664 172 R HA 0.244 4.583 4.340 -0.002 0.000 0.260 172 R C -1.948 173.806 176.300 -0.909 0.000 1.062 172 R CA -1.099 54.551 56.100 -0.750 0.000 0.902 172 R CB 0.414 30.565 30.300 -0.249 0.000 1.258 172 R HN 0.758 nan 8.270 nan 0.000 0.465 173 H N 0.867 119.389 119.070 -0.912 0.000 2.886 173 H HA 0.318 4.872 4.556 -0.002 0.000 0.329 173 H C 1.320 176.383 175.328 -0.441 0.000 1.044 173 H CA 2.385 57.934 56.048 -0.832 0.000 1.456 173 H CB 0.887 29.877 29.762 -1.287 0.000 1.464 173 H HN 0.986 nan 8.280 nan 0.000 0.573 174 G N 2.504 110.795 108.800 -0.849 0.000 2.175 174 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.244 174 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.244 174 G C 0.433 175.128 174.900 -0.342 0.000 0.982 174 G CA 0.059 44.849 45.100 -0.517 0.000 0.641 174 G HN 0.992 nan 8.290 nan 0.000 0.527 175 A N 0.176 122.777 122.820 -0.364 0.000 2.498 175 A HA 0.544 4.863 4.320 -0.002 0.000 0.239 175 A C 0.142 177.493 177.584 -0.388 0.000 1.068 175 A CA 1.071 52.872 52.037 -0.393 0.000 0.766 175 A CB 0.282 19.070 19.000 -0.354 0.000 1.003 175 A HN 1.673 nan 8.150 nan 0.000 0.497 176 H N 0.940 119.604 119.070 -0.677 0.000 2.840 176 H HA 0.568 5.122 4.556 -0.002 0.000 0.340 176 H C -2.276 172.712 175.328 -0.567 0.000 1.004 176 H CA -1.141 54.630 56.048 -0.463 0.000 1.288 176 H CB 0.409 30.025 29.762 -0.243 0.000 1.607 176 H HN 0.473 nan 8.280 nan 0.000 0.522 177 Y N 6.381 126.675 120.300 -0.009 0.000 2.338 177 Y HA 0.341 4.890 4.550 -0.001 0.000 0.328 177 Y C -2.387 173.449 175.900 -0.106 0.000 0.965 177 Y CA -2.809 55.236 58.100 -0.092 0.000 1.208 177 Y CB 1.704 40.252 38.460 0.148 0.000 1.132 177 Y HN 0.513 nan 8.280 nan 0.000 0.469 178 P HA 0.265 nan 4.420 nan 0.000 0.275 178 P C -0.759 176.486 177.300 -0.091 0.000 1.227 178 P CA 0.034 63.076 63.100 -0.096 0.000 0.781 178 P CB 1.724 33.368 31.700 -0.095 0.000 0.906 179 L N 3.738 124.844 121.223 -0.195 0.000 2.323 179 L HA 0.528 4.867 4.340 -0.002 0.000 0.265 179 L C -2.269 174.494 176.870 -0.177 0.000 1.012 179 L CA -2.895 51.838 54.840 -0.180 0.000 0.820 179 L CB 1.700 43.602 42.059 -0.263 0.000 1.334 179 L HN 0.144 nan 8.230 nan 0.000 0.427 180 P HA 0.098 nan 4.420 nan 0.000 0.267 180 P C 0.519 177.759 177.300 -0.100 0.000 1.200 180 P CA 0.598 63.639 63.100 -0.098 0.000 0.772 180 P CB 0.528 32.183 31.700 -0.074 0.000 0.855 181 G N 1.821 110.577 108.800 -0.073 0.000 2.137 181 G HA2 -0.029 3.929 3.960 -0.002 0.000 0.237 181 G HA3 -0.029 3.929 3.960 -0.002 0.000 0.237 181 G C 0.758 175.620 174.900 -0.063 0.000 1.002 181 G CA 0.310 45.377 45.100 -0.055 0.000 0.702 181 G HN 1.070 nan 8.290 nan 0.000 0.515 182 G N -1.325 107.416 108.800 -0.097 0.000 2.176 182 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.252 182 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.252 182 G C 0.391 175.174 174.900 -0.195 0.000 1.024 182 G CA 1.162 46.201 45.100 -0.101 0.000 0.755 182 G HN 0.960 nan 8.290 nan 0.000 0.507 183 R N -0.387 119.938 120.500 -0.292 0.000 2.596 183 R HA 0.722 5.061 4.340 -0.002 0.000 0.267 183 R C -0.244 175.739 176.300 -0.528 0.000 1.026 183 R CA -0.665 55.294 56.100 -0.235 0.000 1.087 183 R CB 0.919 31.156 30.300 -0.106 0.000 1.132 183 R HN 0.451 nan 8.270 nan 0.000 0.531 184 H N 0.784 119.920 119.070 0.110 0.000 2.930 184 H HA 0.284 4.838 4.556 -0.002 0.000 0.371 184 H C -1.356 174.103 175.328 0.218 0.000 1.169 184 H CA -0.835 55.324 56.048 0.184 0.000 1.157 184 H CB 2.193 32.078 29.762 0.205 0.000 1.789 184 H HN 0.147 nan 8.280 nan 0.000 0.547 185 L N 3.209 124.648 121.223 0.360 0.000 2.333 185 L HA 0.456 4.795 4.340 -0.002 0.000 0.280 185 L C -1.407 175.653 176.870 0.317 0.000 1.004 185 L CA -0.366 54.674 54.840 0.332 0.000 0.820 185 L CB 0.956 43.193 42.059 0.297 0.000 1.247 185 L HN 0.459 nan 8.230 nan 0.000 0.416 186 L N 4.594 125.956 121.223 0.231 0.000 2.362 186 L HA 0.900 5.239 4.340 -0.002 0.000 0.271 186 L C -0.342 176.600 176.870 0.120 0.000 1.002 186 L CA -0.770 54.131 54.840 0.102 0.000 0.818 186 L CB 1.975 44.033 42.059 -0.000 0.000 1.298 186 L HN 0.770 nan 8.230 nan 0.000 0.420 187 A N 1.778 124.608 122.820 0.016 0.000 2.350 187 A HA 0.810 5.129 4.320 -0.002 0.000 0.324 187 A C -0.676 176.847 177.584 -0.101 0.000 1.118 187 A CA -0.418 51.654 52.037 0.058 0.000 0.783 187 A CB 1.919 20.926 19.000 0.012 0.000 1.236 187 A HN 0.569 nan 8.150 nan 0.000 0.457 188 S N 0.462 116.245 115.700 0.138 0.000 2.595 188 S HA 0.685 5.154 4.470 -0.002 0.000 0.281 188 S C -1.240 173.698 174.600 0.562 0.000 1.117 188 S CA -0.465 57.859 58.200 0.206 0.000 0.873 188 S CB 0.513 63.951 63.200 0.396 0.000 1.108 188 S HN 0.469 nan 8.310 nan 0.000 0.477 189 Y N 3.063 123.811 120.300 0.748 0.000 2.457 189 Y HA 0.191 4.739 4.550 -0.003 0.000 0.341 189 Y C 1.304 177.495 175.900 0.485 0.000 1.240 189 Y CA -0.087 58.379 58.100 0.609 0.000 1.437 189 Y CB 0.092 38.782 38.460 0.383 0.000 1.328 189 Y HN 0.738 nan 8.280 nan 0.000 0.588 190 H N -1.042 118.244 119.070 0.360 0.000 2.771 190 H HA 0.347 4.902 4.556 -0.002 0.000 0.364 190 H C 0.555 175.886 175.328 0.004 0.000 1.133 190 H CA -0.527 55.621 56.048 0.168 0.000 1.423 190 H CB 0.635 30.454 29.762 0.096 0.000 1.425 190 H HN 0.440 nan 8.280 nan 0.000 0.606 191 V N 0.050 119.911 119.914 -0.089 0.000 3.272 191 V HA 0.097 4.215 4.120 -0.002 0.000 0.361 191 V C 0.611 176.459 176.094 -0.411 0.000 1.288 191 V CA -0.124 61.919 62.300 -0.429 0.000 1.315 191 V CB -1.535 30.006 31.823 -0.470 0.000 1.235 191 V HN 0.756 nan 8.190 nan 0.000 0.465 192 S N -0.010 115.396 115.700 -0.489 0.000 2.608 192 S HA 0.271 4.740 4.470 -0.002 0.000 0.261 192 S C 1.143 175.518 174.600 -0.374 0.000 1.314 192 S CA 0.045 57.997 58.200 -0.415 0.000 0.992 192 S CB 1.218 64.062 63.200 -0.593 0.000 0.935 192 S HN 0.587 nan 8.310 nan 0.000 0.564 193 R N 0.335 120.702 120.500 -0.221 0.000 2.096 193 R HA -0.151 4.188 4.340 -0.002 0.000 0.235 193 R C 2.158 178.353 176.300 -0.175 0.000 1.127 193 R CA 1.737 57.739 56.100 -0.164 0.000 0.968 193 R CB -0.480 29.776 30.300 -0.073 0.000 0.861 193 R HN 0.783 nan 8.270 nan 0.000 0.440 194 Q N 0.210 119.901 119.800 -0.183 0.000 2.030 194 Q HA -0.139 4.200 4.340 -0.002 0.000 0.204 194 Q C 1.707 177.604 176.000 -0.172 0.000 0.986 194 Q CA 2.227 57.945 55.803 -0.141 0.000 0.843 194 Q CB -0.364 28.315 28.738 -0.099 0.000 0.904 194 Q HN 0.492 nan 8.270 nan 0.000 0.420 195 N N -0.786 117.756 118.700 -0.264 0.000 2.188 195 N HA -0.123 4.616 4.740 -0.002 0.000 0.184 195 N C 1.656 177.016 175.510 -0.250 0.000 1.018 195 N CA 1.494 54.395 53.050 -0.248 0.000 0.858 195 N CB -0.005 38.327 38.487 -0.259 0.000 0.989 195 N HN 0.448 nan 8.380 nan 0.000 0.426 196 T N -0.767 113.586 114.554 -0.334 0.000 2.942 196 T HA -0.124 4.225 4.350 -0.002 0.000 0.265 196 T C 1.907 176.530 174.700 -0.129 0.000 1.062 196 T CA 0.690 62.597 62.100 -0.323 0.000 1.139 196 T CB -0.158 68.365 68.868 -0.575 0.000 0.883 196 T HN 0.350 nan 8.240 nan 0.000 0.468 197 Q N 1.685 121.418 119.800 -0.112 0.000 2.187 197 Q HA -0.062 4.277 4.340 -0.002 0.000 0.199 197 Q C 2.253 178.228 176.000 -0.041 0.000 0.957 197 Q CA 1.664 57.435 55.803 -0.052 0.000 0.857 197 Q CB -0.950 27.760 28.738 -0.047 0.000 0.929 197 Q HN 0.661 nan 8.270 nan 0.000 0.453 198 T N -3.743 110.774 114.554 -0.061 0.000 3.043 198 T HA 0.309 4.658 4.350 -0.002 0.000 0.263 198 T C 1.490 176.167 174.700 -0.038 0.000 1.094 198 T CA 0.651 62.722 62.100 -0.048 0.000 1.127 198 T CB 0.266 69.097 68.868 -0.061 0.000 0.905 198 T HN 0.642 nan 8.240 nan 0.000 0.490 199 G N 1.630 110.405 108.800 -0.042 0.000 2.176 199 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.232 199 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.232 199 G C 0.859 175.742 174.900 -0.028 0.000 0.986 199 G CA 0.543 45.635 45.100 -0.014 0.000 0.643 199 G HN 0.641 nan 8.290 nan 0.000 0.522 200 R N -0.431 120.019 120.500 -0.083 0.000 2.083 200 R HA 0.064 4.403 4.340 -0.002 0.000 0.237 200 R C 1.055 177.309 176.300 -0.076 0.000 1.137 200 R CA 1.675 57.691 56.100 -0.140 0.000 0.951 200 R CB -0.161 29.965 30.300 -0.290 0.000 0.851 200 R HN 0.656 nan 8.270 nan 0.000 0.434 201 L N 2.129 123.317 121.223 -0.059 0.000 2.295 201 L HA 0.273 4.612 4.340 -0.002 0.000 0.281 201 L C -0.489 176.439 176.870 0.097 0.000 1.018 201 L CA -0.307 54.563 54.840 0.050 0.000 0.841 201 L CB 1.424 43.504 42.059 0.035 0.000 1.218 201 L HN 0.226 nan 8.230 nan 0.000 0.424 202 T N 0.925 115.575 114.554 0.160 0.000 2.847 202 T HA 0.384 4.733 4.350 -0.002 0.000 0.279 202 T C 1.237 176.153 174.700 0.361 0.000 0.984 202 T CA -0.438 61.792 62.100 0.217 0.000 0.988 202 T CB 0.968 69.918 68.868 0.137 0.000 1.040 202 T HN 0.672 nan 8.240 nan 0.000 0.528 203 R N 0.211 120.885 120.500 0.289 0.000 2.092 203 R HA -0.053 4.286 4.340 -0.002 0.000 0.231 203 R C 2.453 178.835 176.300 0.136 0.000 1.119 203 R CA 1.259 57.442 56.100 0.139 0.000 0.970 203 R CB -0.145 30.145 30.300 -0.016 0.000 0.864 203 R HN 0.684 nan 8.270 nan 0.000 0.440 204 E N 0.609 120.881 120.200 0.119 0.000 2.106 204 E HA -0.158 4.191 4.350 -0.002 0.000 0.192 204 E C 1.999 178.674 176.600 0.126 0.000 0.984 204 E CA 1.171 57.626 56.400 0.091 0.000 0.806 204 E CB -0.077 29.663 29.700 0.068 0.000 0.750 204 E HN 0.391 nan 8.360 nan 0.000 0.458 205 M N -0.392 119.316 119.600 0.181 0.000 2.117 205 M HA -0.142 4.337 4.480 -0.002 0.000 0.262 205 M C 2.159 178.652 176.300 0.320 0.000 1.065 205 M CA 1.249 56.685 55.300 0.227 0.000 1.114 205 M CB -0.285 32.413 32.600 0.163 0.000 1.361 205 M HN 0.013 nan 8.290 nan 0.000 0.408 206 F N 0.636 120.721 119.950 0.225 0.000 2.206 206 F HA -0.151 4.375 4.527 -0.002 0.000 0.298 206 F C 1.936 177.795 175.800 0.098 0.000 1.090 206 F CA 0.997 59.135 58.000 0.230 0.000 1.323 206 F CB -0.280 38.925 39.000 0.341 0.000 1.028 206 F HN -0.026 nan 8.300 nan 0.000 0.492 207 L N 0.700 121.952 121.223 0.049 0.000 2.083 207 L HA -0.171 4.168 4.340 -0.002 0.000 0.209 207 L C 2.269 179.071 176.870 -0.114 0.000 1.083 207 L CA 2.102 56.901 54.840 -0.069 0.000 0.752 207 L CB -1.056 40.994 42.059 -0.014 0.000 0.899 207 L HN 0.210 nan 8.230 nan 0.000 0.433 208 E N -0.750 119.419 120.200 -0.053 0.000 2.077 208 E HA -0.168 4.181 4.350 -0.002 0.000 0.193 208 E C 2.034 178.551 176.600 -0.137 0.000 0.989 208 E CA 1.864 58.226 56.400 -0.064 0.000 0.800 208 E CB -0.436 29.265 29.700 0.001 0.000 0.746 208 E HN 0.332 nan 8.360 nan 0.000 0.452 209 V N 0.806 120.608 119.914 -0.187 0.000 2.343 209 V HA -0.246 3.873 4.120 -0.002 0.000 0.247 209 V C 2.510 178.414 176.094 -0.317 0.000 1.051 209 V CA 1.791 63.927 62.300 -0.274 0.000 1.036 209 V CB -0.525 31.100 31.823 -0.330 0.000 0.654 209 V HN 0.316 nan 8.190 nan 0.000 0.451 210 L N -1.127 119.853 121.223 -0.404 0.000 2.083 210 L HA -0.182 4.157 4.340 -0.002 0.000 0.209 210 L C 2.623 179.374 176.870 -0.197 0.000 1.083 210 L CA 1.217 55.869 54.840 -0.313 0.000 0.752 210 L CB -0.528 41.340 42.059 -0.318 0.000 0.899 210 L HN 0.299 nan 8.230 nan 0.000 0.433 211 M N -0.830 118.667 119.600 -0.172 0.000 2.175 211 M HA -0.145 4.334 4.480 -0.002 0.000 0.264 211 M C 2.184 178.397 176.300 -0.145 0.000 1.063 211 M CA 1.445 56.667 55.300 -0.131 0.000 1.119 211 M CB -0.956 31.581 32.600 -0.105 0.000 1.377 211 M HN 0.180 nan 8.290 nan 0.000 0.415 212 E N 0.275 120.370 120.200 -0.174 0.000 2.106 212 E HA -0.024 4.325 4.350 -0.002 0.000 0.192 212 E C 2.126 178.592 176.600 -0.223 0.000 0.984 212 E CA 1.283 57.558 56.400 -0.208 0.000 0.806 212 E CB -0.204 29.352 29.700 -0.240 0.000 0.750 212 E HN 0.450 nan 8.360 nan 0.000 0.458 213 A N 1.616 124.318 122.820 -0.196 0.000 1.902 213 A HA -0.214 4.105 4.320 -0.002 0.000 0.217 213 A C 2.088 179.590 177.584 -0.136 0.000 1.181 213 A CA 1.620 53.560 52.037 -0.162 0.000 0.623 213 A CB -0.319 18.602 19.000 -0.131 0.000 0.818 213 A HN 0.121 nan 8.150 nan 0.000 0.443 214 K N -0.862 119.464 120.400 -0.123 0.000 2.026 214 K HA -0.160 4.159 4.320 -0.002 0.000 0.208 214 K C 2.412 178.951 176.600 -0.103 0.000 1.048 214 K CA 1.498 57.728 56.287 -0.094 0.000 0.929 214 K CB -0.210 32.241 32.500 -0.081 0.000 0.713 214 K HN 0.478 nan 8.250 nan 0.000 0.439 215 R N 1.315 121.739 120.500 -0.126 0.000 2.080 215 R HA -0.119 4.220 4.340 -0.002 0.000 0.236 215 R C 2.216 178.423 176.300 -0.154 0.000 1.137 215 R CA 1.350 57.372 56.100 -0.130 0.000 0.943 215 R CB -0.293 29.920 30.300 -0.145 0.000 0.846 215 R HN 0.126 nan 8.270 nan 0.000 0.431 216 L N 0.079 121.165 121.223 -0.228 0.000 2.275 216 L HA -0.052 4.287 4.340 -0.002 0.000 0.215 216 L C 2.255 179.041 176.870 -0.140 0.000 1.119 216 L CA 0.955 55.607 54.840 -0.315 0.000 0.790 216 L CB -0.244 41.477 42.059 -0.563 0.000 0.919 216 L HN 0.313 nan 8.230 nan 0.000 0.443 217 A N -0.585 122.179 122.820 -0.093 0.000 2.275 217 A HA 0.344 4.663 4.320 -0.002 0.000 0.212 217 A C 1.746 179.311 177.584 -0.032 0.000 1.201 217 A CA 0.609 52.622 52.037 -0.040 0.000 0.843 217 A CB -0.289 18.682 19.000 -0.048 0.000 0.873 217 A HN 0.467 nan 8.150 nan 0.000 0.492 218 G N -0.999 107.774 108.800 -0.045 0.000 2.148 218 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.254 218 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.254 218 G C 0.208 175.086 174.900 -0.036 0.000 0.981 218 G CA 0.588 45.667 45.100 -0.035 0.000 0.670 218 G HN 0.434 nan 8.290 nan 0.000 0.528 219 L N 0.000 121.197 121.223 -0.043 0.000 2.949 219 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 219 L CA 0.000 54.817 54.840 -0.038 0.000 0.813 219 L CB 0.000 42.040 42.059 -0.032 0.000 0.961 219 L HN 0.000 nan 8.230 nan 0.000 0.502