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 2ff2_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKNVVLDHDG NLDDFVAMVL LASNTEKVRL IGALCTDADC FVENGFNVTG DATA SEQUENCE KIMCLMHNNM NLPLFPIGKS AATAVNPFPK EWRCLAKNMD DMPILNIPEN DATA SEQUENCE VELWDKIKAE NEKYEGQQLL ADLVMNSEEK VTICVTGPLS NVAWCIDKYG DATA SEQUENCE EKFTSKVEEC VIMGGAVDVR GNVFLPSTDG TAEWNIYWDP ASAKTVFGCP DATA SEQUENCE GLRRIMFSLD STNTVPVRSP YVQRFGEQTN FLLSILVGTM WAMCTHCELL DATA SEQUENCE RDGDGYYAWD ALTAAYVVDQ KVANVDPVPI DVVVDKQPNE GATVRTDAEN DATA SEQUENCE YPLTFVARNP EAEFFLDMLL RSARAC 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.577 177.584 -0.011 0.000 1.274 2 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 2 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 3 K N 1.404 121.795 120.400 -0.015 0.000 2.118 3 K HA 0.573 4.886 4.320 -0.011 0.000 0.254 3 K C -0.783 175.804 176.600 -0.023 0.000 0.961 3 K CA -0.892 55.385 56.287 -0.018 0.000 0.876 3 K CB 0.989 33.478 32.500 -0.018 0.000 1.077 3 K HN 0.518 nan 8.250 nan 0.000 0.440 4 N N 1.263 119.948 118.700 -0.025 0.000 2.475 4 N HA 0.143 4.876 4.740 -0.011 0.000 0.267 4 N C -0.837 174.650 175.510 -0.038 0.000 1.169 4 N CA -0.195 52.836 53.050 -0.033 0.000 0.947 4 N CB 1.167 39.636 38.487 -0.030 0.000 1.061 4 N HN 0.336 nan 8.380 nan 0.000 0.466 5 V N 1.981 121.861 119.914 -0.057 0.000 2.823 5 V HA 0.498 4.611 4.120 -0.011 0.000 0.312 5 V C -0.137 175.904 176.094 -0.088 0.000 1.072 5 V CA -0.820 61.446 62.300 -0.057 0.000 0.937 5 V CB 2.487 34.277 31.823 -0.054 0.000 1.013 5 V HN 0.264 nan 8.190 nan 0.000 0.430 6 V N 4.411 124.292 119.914 -0.055 0.000 2.577 6 V HA 0.438 4.552 4.120 -0.011 0.000 0.303 6 V C -0.717 175.364 176.094 -0.021 0.000 1.042 6 V CA -0.584 61.682 62.300 -0.057 0.000 0.872 6 V CB 1.803 33.619 31.823 -0.010 0.000 0.998 6 V HN 0.674 nan 8.190 nan 0.000 0.423 7 L N 4.265 125.473 121.223 -0.025 0.000 2.265 7 L HA 0.599 4.932 4.340 -0.011 0.000 0.288 7 L C -0.301 176.619 176.870 0.083 0.000 1.058 7 L CA 0.432 55.299 54.840 0.044 0.000 0.809 7 L CB 0.970 43.070 42.059 0.068 0.000 1.179 7 L HN 0.692 nan 8.230 nan 0.000 0.429 8 D N 3.952 124.389 120.400 0.063 0.000 2.472 8 D HA 0.294 4.927 4.640 -0.011 0.000 0.234 8 D C -0.672 175.635 176.300 0.012 0.000 1.088 8 D CA -0.140 53.866 54.000 0.011 0.000 0.882 8 D CB 0.250 41.064 40.800 0.023 0.000 1.037 8 D HN 0.765 nan 8.370 nan 0.000 0.520 9 H N -0.272 118.757 119.070 -0.068 0.000 2.869 9 H HA 0.630 5.180 4.556 -0.011 0.000 0.342 9 H C -0.592 174.623 175.328 -0.188 0.000 1.250 9 H CA -0.835 55.132 56.048 -0.135 0.000 1.217 9 H CB 1.074 30.729 29.762 -0.178 0.000 1.917 9 H HN -0.012 nan 8.280 nan 0.000 0.586 10 D N -1.130 119.210 120.400 -0.101 0.000 2.720 10 D HA 0.178 4.812 4.640 -0.011 0.000 0.285 10 D C 0.956 177.151 176.300 -0.175 0.000 1.359 10 D CA -0.096 53.760 54.000 -0.240 0.000 0.818 10 D CB -0.221 40.321 40.800 -0.429 0.000 1.108 10 D HN 1.180 nan 8.370 nan 0.000 0.474 11 G N 0.597 109.400 108.800 0.005 0.000 2.249 11 G HA2 -0.360 3.594 3.960 -0.011 0.000 0.273 11 G HA3 -0.360 3.594 3.960 -0.011 0.000 0.273 11 G C 0.083 174.755 174.900 -0.380 0.000 1.036 11 G CA 0.437 45.324 45.100 -0.356 0.000 0.824 11 G HN 0.597 nan 8.290 nan 0.000 0.504 12 N N -1.647 116.824 118.700 -0.381 0.000 2.538 12 N HA 0.648 5.382 4.740 -0.011 0.000 0.292 12 N C 1.607 177.108 175.510 -0.016 0.000 1.262 12 N CA -0.911 52.072 53.050 -0.112 0.000 0.976 12 N CB 0.365 38.822 38.487 -0.050 0.000 1.161 12 N HN -0.112 nan 8.380 nan 0.000 0.598 13 L N 0.603 121.962 121.223 0.226 0.000 2.012 13 L HA -0.165 4.169 4.340 -0.011 0.000 0.210 13 L C 1.810 178.866 176.870 0.311 0.000 1.073 13 L CA 1.675 56.693 54.840 0.296 0.000 0.748 13 L CB -1.209 41.014 42.059 0.274 0.000 0.891 13 L HN 0.760 nan 8.230 nan 0.000 0.431 14 D N -1.595 119.127 120.400 0.536 0.000 2.183 14 D HA -0.193 4.441 4.640 -0.011 0.000 0.203 14 D C 1.468 177.861 176.300 0.155 0.000 0.969 14 D CA 0.969 55.298 54.000 0.549 0.000 0.842 14 D CB -0.507 40.727 40.800 0.724 0.000 0.957 14 D HN 0.365 nan 8.370 nan 0.000 0.484 15 D N 0.122 120.497 120.400 -0.043 0.000 2.123 15 D HA -0.137 4.497 4.640 -0.011 0.000 0.196 15 D C 1.998 178.046 176.300 -0.421 0.000 0.992 15 D CA 0.895 54.712 54.000 -0.304 0.000 0.833 15 D CB -0.367 40.094 40.800 -0.565 0.000 0.954 15 D HN 0.328 nan 8.370 nan 0.000 0.455 16 F N 0.776 120.618 119.950 -0.181 0.000 2.259 16 F HA -0.122 4.398 4.527 -0.010 0.000 0.298 16 F C 2.555 178.217 175.800 -0.230 0.000 1.088 16 F CA 0.096 57.953 58.000 -0.238 0.000 1.358 16 F CB -0.143 38.730 39.000 -0.212 0.000 1.040 16 F HN -0.195 nan 8.300 nan 0.000 0.505 17 V N -0.010 119.837 119.914 -0.112 0.000 2.358 17 V HA -0.289 3.825 4.120 -0.011 0.000 0.246 17 V C 2.543 178.585 176.094 -0.087 0.000 1.047 17 V CA 1.690 63.840 62.300 -0.249 0.000 1.035 17 V CB -1.095 30.380 31.823 -0.581 0.000 0.658 17 V HN 0.354 nan 8.190 nan 0.000 0.452 18 A N -0.151 122.654 122.820 -0.024 0.000 1.883 18 A HA -0.320 3.993 4.320 -0.011 0.000 0.217 18 A C 2.306 179.878 177.584 -0.019 0.000 1.186 18 A CA 2.540 54.583 52.037 0.010 0.000 0.624 18 A CB -0.598 18.405 19.000 0.004 0.000 0.822 18 A HN 0.533 nan 8.150 nan 0.000 0.444 19 M N -0.224 119.344 119.600 -0.052 0.000 2.082 19 M HA -0.168 4.306 4.480 -0.011 0.000 0.258 19 M C 1.918 178.215 176.300 -0.005 0.000 1.069 19 M CA 2.328 57.613 55.300 -0.026 0.000 1.102 19 M CB -0.308 32.286 32.600 -0.010 0.000 1.336 19 M HN 0.196 nan 8.290 nan 0.000 0.404 20 V N 0.920 120.820 119.914 -0.023 0.000 2.343 20 V HA -0.296 3.818 4.120 -0.011 0.000 0.247 20 V C 2.440 178.521 176.094 -0.021 0.000 1.051 20 V CA 1.806 64.086 62.300 -0.032 0.000 1.036 20 V CB -0.703 31.072 31.823 -0.081 0.000 0.654 20 V HN 0.556 nan 8.190 nan 0.000 0.451 21 L N -0.888 120.326 121.223 -0.014 0.000 2.012 21 L HA -0.209 4.124 4.340 -0.011 0.000 0.210 21 L C 2.372 179.245 176.870 0.004 0.000 1.073 21 L CA 1.714 56.558 54.840 0.006 0.000 0.748 21 L CB -0.315 41.774 42.059 0.051 0.000 0.891 21 L HN 0.315 nan 8.230 nan 0.000 0.431 22 L N -1.006 120.217 121.223 -0.000 0.000 2.027 22 L HA -0.174 4.160 4.340 -0.011 0.000 0.206 22 L C 2.796 179.655 176.870 -0.019 0.000 1.074 22 L CA 1.191 56.023 54.840 -0.013 0.000 0.745 22 L CB -0.755 41.285 42.059 -0.031 0.000 0.898 22 L HN 0.227 nan 8.230 nan 0.000 0.433 23 A N 0.215 123.030 122.820 -0.007 0.000 1.898 23 A HA -0.185 4.129 4.320 -0.011 0.000 0.216 23 A C 2.510 180.109 177.584 0.025 0.000 1.181 23 A CA 1.844 53.894 52.037 0.022 0.000 0.620 23 A CB -0.666 18.381 19.000 0.079 0.000 0.819 23 A HN 0.510 nan 8.150 nan 0.000 0.442 24 S N -0.037 115.668 115.700 0.009 0.000 2.453 24 S HA -0.038 4.426 4.470 -0.011 0.000 0.231 24 S C 0.829 175.424 174.600 -0.008 0.000 1.005 24 S CA 0.664 58.863 58.200 -0.001 0.000 0.949 24 S CB -0.407 62.782 63.200 -0.019 0.000 0.774 24 S HN 0.499 nan 8.310 nan 0.000 0.510 25 N N 2.845 121.540 118.700 -0.009 0.000 3.250 25 N HA 0.111 4.845 4.740 -0.011 0.000 0.307 25 N C 0.942 176.449 175.510 -0.005 0.000 1.355 25 N CA 0.625 53.668 53.050 -0.011 0.000 1.192 25 N CB 0.705 39.185 38.487 -0.012 0.000 1.478 25 N HN 0.690 nan 8.380 nan 0.000 0.543 26 T N -2.931 111.623 114.554 0.001 0.000 2.946 26 T HA -0.164 4.180 4.350 -0.011 0.000 0.271 26 T C 1.401 176.102 174.700 0.002 0.000 1.104 26 T CA 0.977 63.081 62.100 0.006 0.000 1.114 26 T CB 0.135 69.013 68.868 0.016 0.000 0.867 26 T HN 0.371 nan 8.240 nan 0.000 0.513 27 E N 0.546 120.746 120.200 -0.001 0.000 2.158 27 E HA -0.079 4.265 4.350 -0.011 0.000 0.191 27 E C 1.785 178.383 176.600 -0.003 0.000 0.982 27 E CA 0.602 57.001 56.400 -0.002 0.000 0.823 27 E CB 0.172 29.870 29.700 -0.003 0.000 0.766 27 E HN 0.348 nan 8.360 nan 0.000 0.468 28 K N -0.380 120.018 120.400 -0.005 0.000 2.365 28 K HA 0.187 4.501 4.320 -0.011 0.000 0.195 28 K C -0.009 176.584 176.600 -0.011 0.000 1.079 28 K CA 0.177 56.460 56.287 -0.007 0.000 0.979 28 K CB 1.604 34.102 32.500 -0.004 0.000 0.929 28 K HN -0.062 nan 8.250 nan 0.000 0.523 29 V N 2.474 122.381 119.914 -0.012 0.000 2.487 29 V HA 0.363 4.477 4.120 -0.011 0.000 0.298 29 V C -0.335 175.744 176.094 -0.024 0.000 1.028 29 V CA -0.981 61.307 62.300 -0.021 0.000 0.860 29 V CB 2.302 34.110 31.823 -0.025 0.000 0.991 29 V HN 0.071 nan 8.190 nan 0.000 0.427 30 R N 4.192 124.673 120.500 -0.031 0.000 2.247 30 R HA 0.433 4.766 4.340 -0.011 0.000 0.329 30 R C -1.079 175.176 176.300 -0.075 0.000 1.014 30 R CA -0.810 55.272 56.100 -0.030 0.000 0.907 30 R CB 0.912 31.203 30.300 -0.016 0.000 1.146 30 R HN 0.591 nan 8.270 nan 0.000 0.499 31 L N 7.815 128.964 121.223 -0.122 0.000 2.433 31 L HA 0.166 4.499 4.340 -0.011 0.000 0.284 31 L C 0.722 177.378 176.870 -0.357 0.000 1.120 31 L CA 0.332 54.993 54.840 -0.299 0.000 0.879 31 L CB 0.534 42.331 42.059 -0.436 0.000 1.232 31 L HN 0.727 nan 8.230 nan 0.000 0.454 32 I N 1.696 122.118 120.570 -0.246 0.000 3.875 32 I HA 0.614 4.778 4.170 -0.011 0.000 0.329 32 I C 0.696 176.756 176.117 -0.095 0.000 1.295 32 I CA 0.119 61.348 61.300 -0.117 0.000 1.129 32 I CB -0.408 37.565 38.000 -0.044 0.000 1.008 32 I HN 0.607 nan 8.210 nan 0.000 0.413 33 G N 0.734 109.350 108.800 -0.307 0.000 2.340 33 G HA2 0.593 4.547 3.960 -0.011 0.000 0.300 33 G HA3 0.593 4.547 3.960 -0.011 0.000 0.300 33 G C -1.988 172.867 174.900 -0.075 0.000 1.488 33 G CA -0.178 44.904 45.100 -0.031 0.000 0.878 33 G HN 0.516 nan 8.290 nan 0.000 0.618 34 A N -0.352 122.578 122.820 0.183 0.000 2.572 34 A HA 0.995 5.308 4.320 -0.011 0.000 0.295 34 A C -0.812 176.875 177.584 0.172 0.000 1.072 34 A CA -0.271 51.877 52.037 0.185 0.000 0.691 34 A CB 1.513 20.718 19.000 0.341 0.000 1.291 34 A HN 2.189 nan 8.150 nan 0.000 0.404 35 L N -0.993 120.267 121.223 0.062 0.000 2.409 35 L HA 0.931 5.265 4.340 -0.011 0.000 0.262 35 L C -0.619 176.107 176.870 -0.241 0.000 0.992 35 L CA -0.765 54.074 54.840 -0.003 0.000 0.817 35 L CB 1.603 43.649 42.059 -0.022 0.000 1.350 35 L HN 0.783 nan 8.230 nan 0.000 0.411 36 C N 1.067 120.249 119.300 -0.197 0.000 2.455 36 C HA 0.837 5.291 4.460 -0.011 0.000 0.320 36 C C 0.200 175.073 174.990 -0.194 0.000 1.226 36 C CA 0.222 59.005 59.018 -0.390 0.000 1.569 36 C CB 1.506 29.157 27.740 -0.147 0.000 2.200 36 C HN 0.964 nan 8.230 nan 0.000 0.491 37 T N 3.438 117.843 114.554 -0.248 0.000 2.855 37 T HA 0.213 4.557 4.350 -0.011 0.000 0.281 37 T C -0.003 174.598 174.700 -0.165 0.000 1.007 37 T CA -0.022 61.967 62.100 -0.185 0.000 1.009 37 T CB 1.278 69.988 68.868 -0.263 0.000 0.983 37 T HN 0.731 nan 8.240 nan 0.000 0.455 38 D N 1.833 122.212 120.400 -0.034 0.000 2.924 38 D HA 0.278 4.912 4.640 -0.011 0.000 0.239 38 D C 0.913 177.249 176.300 0.061 0.000 1.198 38 D CA -0.159 53.885 54.000 0.074 0.000 0.958 38 D CB -0.377 40.536 40.800 0.189 0.000 1.169 38 D HN 0.594 nan 8.370 nan 0.000 0.438 39 A N 0.203 122.841 122.820 -0.303 0.000 2.453 39 A HA 0.075 4.389 4.320 -0.011 0.000 0.225 39 A C 1.437 178.702 177.584 -0.531 0.000 2.127 39 A CA -0.046 51.628 52.037 -0.604 0.000 0.864 39 A CB -0.212 17.959 19.000 -1.381 0.000 1.440 39 A HN 0.208 nan 8.150 nan 0.000 0.566 40 D N -0.261 119.521 120.400 -1.031 0.000 2.519 40 D HA 0.260 4.893 4.640 -0.011 0.000 0.238 40 D C -0.074 175.930 176.300 -0.494 0.000 1.192 40 D CA 0.539 53.850 54.000 -1.148 0.000 0.835 40 D CB -0.520 39.382 40.800 -1.495 0.000 0.975 40 D HN 0.638 nan 8.370 nan 0.000 0.490 41 C N -2.570 116.523 119.300 -0.345 0.000 3.216 41 C HA 0.523 4.977 4.460 -0.011 0.000 0.346 41 C C -1.091 173.804 174.990 -0.159 0.000 1.384 41 C CA -1.491 57.359 59.018 -0.279 0.000 1.208 41 C CB 0.226 27.897 27.740 -0.115 0.000 1.483 41 C HN 0.023 nan 8.230 nan 0.000 0.453 42 F N 1.467 121.462 119.950 0.076 0.000 2.391 42 F HA 0.433 4.954 4.527 -0.010 0.000 0.359 42 F C 1.506 177.365 175.800 0.098 0.000 1.122 42 F CA -0.321 57.731 58.000 0.086 0.000 1.120 42 F CB 1.767 40.821 39.000 0.091 0.000 1.142 42 F HN 0.700 nan 8.300 nan 0.000 0.483 43 V N 3.838 123.905 119.914 0.255 0.000 2.313 43 V HA -0.309 3.804 4.120 -0.011 0.000 0.253 43 V C 2.081 178.317 176.094 0.237 0.000 1.070 43 V CA 2.282 64.693 62.300 0.185 0.000 1.057 43 V CB -0.138 31.753 31.823 0.113 0.000 0.653 43 V HN 0.750 nan 8.190 nan 0.000 0.450 44 E N 0.198 120.531 120.200 0.223 0.000 2.058 44 E HA -0.194 4.150 4.350 -0.011 0.000 0.194 44 E C 2.056 178.848 176.600 0.321 0.000 0.997 44 E CA 1.677 58.222 56.400 0.242 0.000 0.801 44 E CB -0.619 29.183 29.700 0.169 0.000 0.746 44 E HN 0.705 nan 8.360 nan 0.000 0.450 45 N N 0.333 119.212 118.700 0.297 0.000 2.142 45 N HA -0.092 4.641 4.740 -0.011 0.000 0.186 45 N C 1.975 177.646 175.510 0.268 0.000 1.023 45 N CA 1.294 54.499 53.050 0.260 0.000 0.852 45 N CB -0.645 37.996 38.487 0.257 0.000 0.998 45 N HN 0.244 nan 8.380 nan 0.000 0.424 46 G N 0.294 109.286 108.800 0.321 0.000 2.432 46 G HA2 -0.233 3.721 3.960 -0.011 0.000 0.219 46 G HA3 -0.233 3.721 3.960 -0.011 0.000 0.219 46 G C 1.375 176.543 174.900 0.447 0.000 1.135 46 G CA 0.232 45.593 45.100 0.435 0.000 0.767 46 G HN 0.305 nan 8.290 nan 0.000 0.550 47 F N 1.798 121.881 119.950 0.221 0.000 2.128 47 F HA 0.022 4.542 4.527 -0.011 0.000 0.295 47 F C 2.278 178.180 175.800 0.170 0.000 1.100 47 F CA 1.578 59.703 58.000 0.207 0.000 1.260 47 F CB -0.313 38.810 39.000 0.205 0.000 1.009 47 F HN 0.150 nan 8.300 nan 0.000 0.476 48 N N 0.138 118.979 118.700 0.235 0.000 2.166 48 N HA -0.155 4.579 4.740 -0.011 0.000 0.186 48 N C 1.749 177.057 175.510 -0.338 0.000 1.019 48 N CA 1.559 54.642 53.050 0.055 0.000 0.856 48 N CB -0.305 38.343 38.487 0.269 0.000 0.993 48 N HN 0.235 nan 8.380 nan 0.000 0.426 49 V N -0.343 119.426 119.914 -0.240 0.000 2.453 49 V HA -0.163 3.951 4.120 -0.011 0.000 0.247 49 V C 2.027 177.785 176.094 -0.559 0.000 1.048 49 V CA 1.780 63.787 62.300 -0.489 0.000 1.049 49 V CB -0.834 30.551 31.823 -0.730 0.000 0.672 49 V HN 0.384 nan 8.190 nan 0.000 0.457 50 T N 0.498 114.886 114.554 -0.277 0.000 2.684 50 T HA -0.155 4.188 4.350 -0.011 0.000 0.267 50 T C 1.930 176.290 174.700 -0.566 0.000 1.036 50 T CA 1.703 63.708 62.100 -0.158 0.000 1.148 50 T CB -0.674 68.250 68.868 0.094 0.000 0.863 50 T HN 0.614 nan 8.240 nan 0.000 0.436 51 G N 1.541 109.659 108.800 -1.137 0.000 2.421 51 G HA2 -0.202 3.752 3.960 -0.011 0.000 0.216 51 G HA3 -0.202 3.752 3.960 -0.011 0.000 0.216 51 G C 1.607 175.632 174.900 -1.458 0.000 1.171 51 G CA 0.664 44.511 45.100 -2.089 0.000 0.775 51 G HN 0.425 nan 8.290 nan 0.000 0.543 52 K N -0.183 119.491 120.400 -1.211 0.000 2.097 52 K HA 0.032 4.346 4.320 -0.011 0.000 0.206 52 K C 2.439 178.781 176.600 -0.429 0.000 1.049 52 K CA 0.864 56.752 56.287 -0.666 0.000 0.933 52 K CB -0.206 32.006 32.500 -0.481 0.000 0.717 52 K HN 0.347 nan 8.250 nan 0.000 0.442 53 I N 0.876 121.189 120.570 -0.429 0.000 2.286 53 I HA -0.265 3.899 4.170 -0.011 0.000 0.245 53 I C 2.638 178.636 176.117 -0.197 0.000 1.104 53 I CA 0.915 62.049 61.300 -0.277 0.000 1.397 53 I CB -0.144 37.706 38.000 -0.249 0.000 1.072 53 I HN 0.225 nan 8.210 nan 0.000 0.417 54 M N 0.299 119.749 119.600 -0.251 0.000 2.080 54 M HA -0.283 4.191 4.480 -0.011 0.000 0.260 54 M C 2.472 178.689 176.300 -0.138 0.000 1.068 54 M CA 2.101 57.277 55.300 -0.207 0.000 1.109 54 M CB -0.230 32.094 32.600 -0.461 0.000 1.342 54 M HN 0.348 nan 8.290 nan 0.000 0.405 55 C N 0.141 119.340 119.300 -0.170 0.000 2.440 55 C HA -0.094 4.360 4.460 -0.011 0.000 0.278 55 C C 2.548 177.541 174.990 0.005 0.000 1.295 55 C CA 0.534 59.529 59.018 -0.038 0.000 1.738 55 C CB -1.333 26.401 27.740 -0.011 0.000 1.987 55 C HN 0.717 nan 8.230 nan 0.000 0.492 56 L N 0.863 122.053 121.223 -0.056 0.000 2.046 56 L HA -0.117 4.217 4.340 -0.011 0.000 0.208 56 L C 2.311 179.175 176.870 -0.010 0.000 1.077 56 L CA 2.060 56.876 54.840 -0.040 0.000 0.747 56 L CB -0.695 41.317 42.059 -0.080 0.000 0.896 56 L HN 0.309 nan 8.230 nan 0.000 0.432 57 M N -1.802 117.798 119.600 -0.001 0.000 2.156 57 M HA -0.158 4.316 4.480 -0.011 0.000 0.264 57 M C 2.357 178.689 176.300 0.054 0.000 1.067 57 M CA 1.632 56.948 55.300 0.026 0.000 1.131 57 M CB -0.717 31.906 32.600 0.038 0.000 1.368 57 M HN 0.394 nan 8.290 nan 0.000 0.416 58 H N 1.142 120.203 119.070 -0.015 0.000 2.352 58 H HA -0.118 4.432 4.556 -0.011 0.000 0.299 58 H C 1.602 176.930 175.328 -0.000 0.000 1.097 58 H CA 1.915 57.962 56.048 -0.003 0.000 1.311 58 H CB -0.023 29.729 29.762 -0.018 0.000 1.377 58 H HN 0.251 nan 8.280 nan 0.000 0.504 59 N N -0.042 118.661 118.700 0.004 0.000 2.550 59 N HA -0.060 4.673 4.740 -0.011 0.000 0.186 59 N C 0.246 175.721 175.510 -0.059 0.000 1.110 59 N CA 0.880 53.903 53.050 -0.046 0.000 0.912 59 N CB 0.028 38.528 38.487 0.022 0.000 0.968 59 N HN 0.550 nan 8.380 nan 0.000 0.448 60 N N -0.772 117.900 118.700 -0.046 0.000 2.143 60 N HA 0.219 4.953 4.740 -0.011 0.000 0.222 60 N C -0.187 175.309 175.510 -0.024 0.000 1.264 60 N CA -0.067 52.965 53.050 -0.030 0.000 0.897 60 N CB 0.854 39.335 38.487 -0.009 0.000 1.092 60 N HN 0.172 nan 8.380 nan 0.000 0.516 61 M N -2.806 116.769 119.600 -0.041 0.000 2.949 61 M HA 0.433 4.906 4.480 -0.011 0.000 0.270 61 M C -1.779 174.494 176.300 -0.046 0.000 1.221 61 M CA -0.952 54.333 55.300 -0.025 0.000 0.818 61 M CB 1.230 33.832 32.600 0.004 0.000 1.635 61 M HN -0.314 nan 8.290 nan 0.000 0.492 62 N N 1.959 120.647 118.700 -0.021 0.000 2.971 62 N HA 0.380 5.113 4.740 -0.011 0.000 0.294 62 N C -1.861 173.671 175.510 0.037 0.000 1.210 62 N CA -0.099 52.945 53.050 -0.010 0.000 1.157 62 N CB -0.338 38.149 38.487 0.000 0.000 1.450 62 N HN 0.617 nan 8.380 nan 0.000 0.527 63 L N 3.306 124.570 121.223 0.068 0.000 2.345 63 L HA 0.642 4.976 4.340 -0.011 0.000 0.274 63 L C -2.572 174.473 176.870 0.291 0.000 0.999 63 L CA -2.083 52.852 54.840 0.159 0.000 0.849 63 L CB 1.536 43.693 42.059 0.164 0.000 1.220 63 L HN 0.172 nan 8.230 nan 0.000 0.422 64 P HA 0.150 nan 4.420 nan 0.000 0.268 64 P C -0.483 176.968 177.300 0.252 0.000 1.205 64 P CA -0.050 63.213 63.100 0.272 0.000 0.771 64 P CB 0.554 32.367 31.700 0.189 0.000 0.858 65 L N 3.621 124.867 121.223 0.038 0.000 2.467 65 L HA 0.304 4.637 4.340 -0.011 0.000 0.270 65 L C 0.427 177.315 176.870 0.030 0.000 1.205 65 L CA 0.248 54.979 54.840 -0.182 0.000 0.828 65 L CB -0.322 41.530 42.059 -0.345 0.000 1.101 65 L HN 0.424 nan 8.230 nan 0.000 0.479 66 F N 0.367 120.327 119.950 0.018 0.000 2.662 66 F HA 0.718 5.240 4.527 -0.008 0.000 0.312 66 F C -2.809 173.039 175.800 0.079 0.000 1.113 66 F CA -2.848 55.175 58.000 0.039 0.000 0.951 66 F CB 0.412 39.429 39.000 0.029 0.000 1.344 66 F HN 0.151 nan 8.300 nan 0.000 0.462 67 P HA 0.399 nan 4.420 nan 0.000 0.275 67 P C -0.907 176.595 177.300 0.336 0.000 1.227 67 P CA 0.144 63.394 63.100 0.250 0.000 0.781 67 P CB 1.715 33.363 31.700 -0.086 0.000 0.906 68 I N 1.546 122.358 120.570 0.403 0.000 2.499 68 I HA 0.534 4.697 4.170 -0.011 0.000 0.288 68 I C 0.475 176.946 176.117 0.591 0.000 1.048 68 I CA -0.504 61.045 61.300 0.416 0.000 1.062 68 I CB 2.371 40.535 38.000 0.273 0.000 1.238 68 I HN 0.380 nan 8.210 nan 0.000 0.426 69 G N 4.579 113.637 108.800 0.429 0.000 2.519 69 G HA2 0.597 4.551 3.960 -0.011 0.000 0.307 69 G HA3 0.597 4.551 3.960 -0.011 0.000 0.307 69 G C -1.248 173.792 174.900 0.233 0.000 1.266 69 G CA -0.715 44.607 45.100 0.370 0.000 0.970 69 G HN 0.445 nan 8.290 nan 0.000 0.481 70 K N 0.840 121.291 120.400 0.086 0.000 2.183 70 K HA 0.436 4.749 4.320 -0.011 0.000 0.274 70 K C 0.165 176.741 176.600 -0.041 0.000 1.009 70 K CA -0.331 55.954 56.287 -0.002 0.000 0.888 70 K CB 1.774 34.187 32.500 -0.144 0.000 1.078 70 K HN 0.423 nan 8.250 nan 0.000 0.459 71 S N 1.588 117.256 115.700 -0.053 0.000 2.565 71 S HA 0.223 4.687 4.470 -0.011 0.000 0.276 71 S C 0.887 175.447 174.600 -0.066 0.000 1.326 71 S CA -0.433 57.712 58.200 -0.091 0.000 1.045 71 S CB 1.042 64.187 63.200 -0.092 0.000 0.918 71 S HN 0.690 nan 8.310 nan 0.000 0.505 72 A N 3.913 126.669 122.820 -0.107 0.000 2.251 72 A HA 0.551 4.865 4.320 -0.011 0.000 0.209 72 A C 1.128 178.713 177.584 0.002 0.000 1.187 72 A CA 0.405 52.407 52.037 -0.058 0.000 0.823 72 A CB -0.880 18.065 19.000 -0.092 0.000 0.846 72 A HN 1.240 nan 8.150 nan 0.000 0.486 73 A N 0.861 123.695 122.820 0.024 0.000 2.561 73 A HA 0.437 4.750 4.320 -0.011 0.000 0.234 73 A C 0.863 178.599 177.584 0.253 0.000 1.055 73 A CA 0.874 52.999 52.037 0.147 0.000 0.756 73 A CB -0.337 18.796 19.000 0.220 0.000 0.986 73 A HN 0.838 nan 8.150 nan 0.000 0.505 74 T N -0.627 114.036 114.554 0.181 0.000 2.950 74 T HA 0.757 5.101 4.350 -0.011 0.000 0.288 74 T C 0.007 174.548 174.700 -0.265 0.000 1.035 74 T CA -0.180 61.969 62.100 0.082 0.000 1.028 74 T CB 1.617 70.484 68.868 -0.002 0.000 1.109 74 T HN 1.573 nan 8.240 nan 0.000 0.514 75 A N 1.117 123.606 122.820 -0.550 0.000 2.286 75 A HA 0.651 4.965 4.320 -0.011 0.000 0.286 75 A C 1.065 178.165 177.584 -0.807 0.000 1.097 75 A CA -0.741 50.438 52.037 -1.430 0.000 0.821 75 A CB 0.549 18.887 19.000 -1.103 0.000 1.076 75 A HN 0.811 nan 8.150 nan 0.000 0.490 76 V N 1.064 120.462 119.914 -0.861 0.000 2.521 76 V HA 0.066 4.180 4.120 -0.011 0.000 0.239 76 V C 0.231 176.040 176.094 -0.475 0.000 1.053 76 V CA 0.978 62.983 62.300 -0.493 0.000 1.073 76 V CB -0.290 31.293 31.823 -0.401 0.000 0.746 76 V HN 0.812 nan 8.190 nan 0.000 0.476 77 N N 1.345 119.685 118.700 -0.600 0.000 2.623 77 N HA 0.330 5.064 4.740 -0.011 0.000 0.256 77 N C -2.931 172.464 175.510 -0.191 0.000 1.045 77 N CA -1.148 51.654 53.050 -0.414 0.000 0.863 77 N CB 1.683 39.695 38.487 -0.791 0.000 1.182 77 N HN 0.251 nan 8.380 nan 0.000 0.523 78 P HA 0.079 nan 4.420 nan 0.000 0.268 78 P C -0.104 177.457 177.300 0.435 0.000 1.208 78 P CA -0.028 63.253 63.100 0.302 0.000 0.777 78 P CB 0.692 32.528 31.700 0.225 0.000 0.875 79 F N 1.819 121.960 119.950 0.319 0.000 2.435 79 F HA 0.234 4.754 4.527 -0.011 0.000 0.316 79 F C -1.314 174.284 175.800 -0.337 0.000 1.220 79 F CA -1.412 56.452 58.000 -0.227 0.000 1.241 79 F CB -1.011 37.860 39.000 -0.215 0.000 1.234 79 F HN 0.204 nan 8.300 nan 0.000 0.569 80 P HA 0.159 nan 4.420 nan 0.000 0.271 80 P C 0.317 177.477 177.300 -0.233 0.000 1.220 80 P CA 0.282 63.063 63.100 -0.532 0.000 0.768 80 P CB 0.647 31.620 31.700 -1.213 0.000 0.848 81 K N 2.895 123.265 120.400 -0.050 0.000 2.089 81 K HA -0.266 4.047 4.320 -0.011 0.000 0.210 81 K C 2.098 178.740 176.600 0.070 0.000 1.048 81 K CA 2.672 59.007 56.287 0.079 0.000 0.926 81 K CB -2.009 30.579 32.500 0.146 0.000 0.714 81 K HN 0.590 nan 8.250 nan 0.000 0.448 82 E N -0.123 120.115 120.200 0.064 0.000 2.085 82 E HA -0.206 4.138 4.350 -0.011 0.000 0.194 82 E C 1.919 178.690 176.600 0.284 0.000 0.994 82 E CA 1.608 58.112 56.400 0.173 0.000 0.801 82 E CB -0.939 28.894 29.700 0.221 0.000 0.743 82 E HN 0.846 nan 8.360 nan 0.000 0.453 83 W N 0.492 121.793 121.300 0.001 0.000 2.388 83 W HA 0.075 4.729 4.660 -0.011 0.000 0.294 83 W C 2.423 178.857 176.519 -0.141 0.000 1.212 83 W CA 0.676 58.005 57.345 -0.027 0.000 1.271 83 W CB -0.564 28.871 29.460 -0.041 0.000 1.126 83 W HN 0.300 nan 8.180 nan 0.000 0.535 84 R N -0.658 119.823 120.500 -0.031 0.000 2.237 84 R HA -0.083 4.250 4.340 -0.011 0.000 0.219 84 R C 1.850 177.759 176.300 -0.652 0.000 1.080 84 R CA 1.304 57.158 56.100 -0.410 0.000 0.995 84 R CB -0.875 29.077 30.300 -0.580 0.000 0.875 84 R HN 0.107 nan 8.270 nan 0.000 0.462 85 C N 0.666 119.770 119.300 -0.328 0.000 2.456 85 C HA 0.077 4.530 4.460 -0.011 0.000 0.279 85 C C 2.337 177.318 174.990 -0.014 0.000 1.427 85 C CA 0.118 59.060 59.018 -0.127 0.000 1.778 85 C CB -0.874 26.915 27.740 0.081 0.000 1.842 85 C HN 0.449 nan 8.230 nan 0.000 0.531 86 L N 1.210 122.434 121.223 0.002 0.000 2.127 86 L HA -0.195 4.139 4.340 -0.011 0.000 0.211 86 L C 2.798 179.716 176.870 0.080 0.000 1.089 86 L CA 1.611 56.485 54.840 0.057 0.000 0.757 86 L CB -0.612 41.496 42.059 0.083 0.000 0.899 86 L HN 0.361 nan 8.230 nan 0.000 0.434 87 A N -0.617 122.255 122.820 0.086 0.000 1.968 87 A HA -0.167 4.147 4.320 -0.011 0.000 0.217 87 A C 2.402 180.047 177.584 0.101 0.000 1.169 87 A CA 1.202 53.334 52.037 0.158 0.000 0.638 87 A CB -0.293 18.838 19.000 0.218 0.000 0.812 87 A HN 0.128 nan 8.150 nan 0.000 0.446 88 K N 0.651 121.121 120.400 0.115 0.000 2.097 88 K HA -0.122 4.192 4.320 -0.011 0.000 0.206 88 K C 1.548 178.192 176.600 0.073 0.000 1.049 88 K CA 1.408 57.775 56.287 0.134 0.000 0.933 88 K CB -0.471 32.151 32.500 0.203 0.000 0.717 88 K HN 0.491 nan 8.250 nan 0.000 0.442 89 N N 0.502 119.236 118.700 0.056 0.000 2.084 89 N HA -0.142 4.591 4.740 -0.011 0.000 0.190 89 N C 1.743 177.245 175.510 -0.013 0.000 1.030 89 N CA 1.189 54.254 53.050 0.025 0.000 0.849 89 N CB -0.170 38.330 38.487 0.023 0.000 1.012 89 N HN 0.167 nan 8.380 nan 0.000 0.423 90 M N 0.887 120.466 119.600 -0.034 0.000 2.229 90 M HA -0.095 4.379 4.480 -0.011 0.000 0.264 90 M C 1.531 177.753 176.300 -0.130 0.000 1.063 90 M CA 0.994 56.226 55.300 -0.113 0.000 1.114 90 M CB -1.187 31.290 32.600 -0.205 0.000 1.387 90 M HN 0.028 nan 8.290 nan 0.000 0.420 91 D N 0.803 121.154 120.400 -0.081 0.000 2.182 91 D HA -0.169 4.465 4.640 -0.011 0.000 0.201 91 D C 0.821 177.097 176.300 -0.039 0.000 0.986 91 D CA 1.151 55.115 54.000 -0.060 0.000 0.847 91 D CB 0.074 40.883 40.800 0.015 0.000 0.942 91 D HN 0.255 nan 8.370 nan 0.000 0.467 92 D N -0.720 119.665 120.400 -0.024 0.000 2.340 92 D HA 0.020 4.653 4.640 -0.011 0.000 0.217 92 D C 0.343 176.624 176.300 -0.032 0.000 1.081 92 D CA -0.115 53.876 54.000 -0.016 0.000 0.842 92 D CB 0.031 40.833 40.800 0.003 0.000 0.934 92 D HN 0.245 nan 8.370 nan 0.000 0.511 93 M N 1.715 121.282 119.600 -0.056 0.000 2.239 93 M HA 0.063 4.537 4.480 -0.011 0.000 0.348 93 M C -1.217 175.047 176.300 -0.060 0.000 1.239 93 M CA -1.400 53.862 55.300 -0.063 0.000 1.114 93 M CB 0.667 33.214 32.600 -0.089 0.000 1.641 93 M HN -0.206 nan 8.290 nan 0.000 0.453 94 P HA -0.139 nan 4.420 nan 0.000 0.216 94 P C 1.467 178.736 177.300 -0.053 0.000 1.150 94 P CA 1.206 64.280 63.100 -0.043 0.000 0.837 94 P CB 0.084 31.764 31.700 -0.035 0.000 0.786 95 I N -0.779 119.752 120.570 -0.065 0.000 2.567 95 I HA -0.129 4.035 4.170 -0.011 0.000 0.257 95 I C 1.938 178.002 176.117 -0.088 0.000 1.184 95 I CA 1.222 62.479 61.300 -0.072 0.000 1.451 95 I CB -0.549 37.403 38.000 -0.080 0.000 1.089 95 I HN -0.163 nan 8.210 nan 0.000 0.441 96 L N -0.200 120.961 121.223 -0.103 0.000 2.667 96 L HA 0.222 4.555 4.340 -0.011 0.000 0.232 96 L C 0.537 177.351 176.870 -0.093 0.000 1.138 96 L CA 0.083 54.846 54.840 -0.129 0.000 0.921 96 L CB -0.264 41.684 42.059 -0.185 0.000 1.180 96 L HN 0.147 nan 8.230 nan 0.000 0.487 97 N N 0.623 119.286 118.700 -0.061 0.000 2.497 97 N HA 0.317 5.051 4.740 -0.011 0.000 0.284 97 N C -0.053 175.444 175.510 -0.021 0.000 1.459 97 N CA -0.047 52.984 53.050 -0.032 0.000 0.899 97 N CB 1.357 39.830 38.487 -0.023 0.000 1.316 97 N HN 0.185 nan 8.380 nan 0.000 0.500 98 I N 1.638 122.193 120.570 -0.026 0.000 2.556 98 I HA 0.080 4.244 4.170 -0.011 0.000 0.284 98 I C -1.051 175.063 176.117 -0.005 0.000 1.114 98 I CA -1.548 59.741 61.300 -0.019 0.000 1.418 98 I CB 0.995 38.981 38.000 -0.024 0.000 1.394 98 I HN -0.170 nan 8.210 nan 0.000 0.552 99 P HA -0.273 nan 4.420 nan 0.000 0.217 99 P C 1.220 178.528 177.300 0.014 0.000 1.162 99 P CA 1.611 64.715 63.100 0.007 0.000 0.901 99 P CB -0.001 31.700 31.700 0.002 0.000 0.793 100 E N -0.877 119.328 120.200 0.009 0.000 2.118 100 E HA -0.227 4.117 4.350 -0.011 0.000 0.195 100 E C 1.508 178.126 176.600 0.030 0.000 0.992 100 E CA 1.313 57.722 56.400 0.016 0.000 0.804 100 E CB -0.961 28.744 29.700 0.009 0.000 0.741 100 E HN 0.275 nan 8.360 nan 0.000 0.458 101 N N 0.944 119.658 118.700 0.024 0.000 2.290 101 N HA -0.055 4.679 4.740 -0.011 0.000 0.179 101 N C 2.065 177.616 175.510 0.069 0.000 1.016 101 N CA 1.090 54.160 53.050 0.034 0.000 0.871 101 N CB -0.265 38.220 38.487 -0.003 0.000 0.987 101 N HN 0.077 nan 8.380 nan 0.000 0.431 102 V N 1.961 121.912 119.914 0.063 0.000 2.515 102 V HA -0.175 3.939 4.120 -0.011 0.000 0.250 102 V C 2.461 178.624 176.094 0.114 0.000 1.058 102 V CA 1.508 63.876 62.300 0.113 0.000 1.064 102 V CB -0.487 31.380 31.823 0.075 0.000 0.675 102 V HN 0.393 nan 8.190 nan 0.000 0.461 103 E N 0.129 120.369 120.200 0.065 0.000 2.072 103 E HA -0.254 4.090 4.350 -0.011 0.000 0.191 103 E C 2.209 178.835 176.600 0.043 0.000 0.985 103 E CA 1.472 57.895 56.400 0.039 0.000 0.801 103 E CB -0.129 29.586 29.700 0.025 0.000 0.750 103 E HN 0.459 nan 8.360 nan 0.000 0.452 104 L N 1.060 122.326 121.223 0.071 0.000 1.994 104 L HA -0.151 4.183 4.340 -0.011 0.000 0.208 104 L C 2.172 179.105 176.870 0.106 0.000 1.071 104 L CA 2.107 56.993 54.840 0.076 0.000 0.745 104 L CB -1.033 41.083 42.059 0.095 0.000 0.892 104 L HN 0.433 nan 8.230 nan 0.000 0.431 105 W N 0.524 121.784 121.300 -0.067 0.000 2.338 105 W HA -0.257 4.396 4.660 -0.011 0.000 0.304 105 W C 1.873 178.357 176.519 -0.058 0.000 1.212 105 W CA 1.465 58.758 57.345 -0.087 0.000 1.264 105 W CB -0.049 29.352 29.460 -0.099 0.000 1.142 105 W HN 0.282 nan 8.180 nan 0.000 0.512 106 D N 0.366 120.682 120.400 -0.140 0.000 2.149 106 D HA -0.224 4.410 4.640 -0.011 0.000 0.198 106 D C 1.940 178.098 176.300 -0.237 0.000 0.990 106 D CA 1.676 55.529 54.000 -0.246 0.000 0.839 106 D CB -0.376 40.366 40.800 -0.097 0.000 0.948 106 D HN 0.263 nan 8.370 nan 0.000 0.460 107 K N 0.715 121.028 120.400 -0.145 0.000 2.155 107 K HA -0.041 4.273 4.320 -0.011 0.000 0.203 107 K C 2.029 178.542 176.600 -0.146 0.000 1.052 107 K CA 0.704 56.921 56.287 -0.115 0.000 0.948 107 K CB 0.077 32.544 32.500 -0.055 0.000 0.728 107 K HN 0.263 nan 8.250 nan 0.000 0.448 108 I N -2.744 117.717 120.570 -0.181 0.000 3.956 108 I HA 0.133 4.297 4.170 -0.011 0.000 0.333 108 I C 1.682 177.606 176.117 -0.321 0.000 1.302 108 I CA -0.083 61.115 61.300 -0.170 0.000 1.122 108 I CB 0.152 38.114 38.000 -0.062 0.000 1.013 108 I HN -0.062 nan 8.210 nan 0.000 0.405 109 K N 2.698 122.733 120.400 -0.609 0.000 2.032 109 K HA -0.136 4.178 4.320 -0.011 0.000 0.209 109 K C 2.230 178.630 176.600 -0.332 0.000 1.048 109 K CA 2.152 57.957 56.287 -0.803 0.000 0.927 109 K CB -0.289 31.640 32.500 -0.952 0.000 0.712 109 K HN 0.423 nan 8.250 nan 0.000 0.441 110 A N 0.606 123.275 122.820 -0.251 0.000 1.986 110 A HA -0.241 4.072 4.320 -0.011 0.000 0.220 110 A C 2.044 179.524 177.584 -0.173 0.000 1.171 110 A CA 2.138 54.071 52.037 -0.172 0.000 0.640 110 A CB -0.663 18.252 19.000 -0.142 0.000 0.811 110 A HN 0.589 nan 8.150 nan 0.000 0.451 111 E N 0.504 120.600 120.200 -0.174 0.000 2.046 111 E HA -0.115 4.229 4.350 -0.011 0.000 0.190 111 E C 1.842 178.219 176.600 -0.371 0.000 0.982 111 E CA 1.565 57.837 56.400 -0.213 0.000 0.800 111 E CB -0.231 29.408 29.700 -0.103 0.000 0.756 111 E HN 0.590 nan 8.360 nan 0.000 0.449 112 N N 0.911 119.538 118.700 -0.120 0.000 2.250 112 N HA -0.139 4.595 4.740 -0.011 0.000 0.181 112 N C 1.303 176.901 175.510 0.146 0.000 1.017 112 N CA 1.308 54.432 53.050 0.124 0.000 0.866 112 N CB -0.276 38.482 38.487 0.453 0.000 0.985 112 N HN 0.528 nan 8.380 nan 0.000 0.429 113 E N 0.657 120.916 120.200 0.098 0.000 2.533 113 E HA -0.058 4.286 4.350 -0.011 0.000 0.201 113 E C 1.398 177.884 176.600 -0.190 0.000 1.097 113 E CA 0.843 57.161 56.400 -0.137 0.000 0.887 113 E CB -0.147 29.470 29.700 -0.139 0.000 0.855 113 E HN 0.248 nan 8.360 nan 0.000 0.540 114 K N 0.718 120.974 120.400 -0.240 0.000 2.334 114 K HA 0.097 4.411 4.320 -0.011 0.000 0.195 114 K C 0.131 176.643 176.600 -0.146 0.000 1.045 114 K CA 0.314 56.461 56.287 -0.233 0.000 1.004 114 K CB -0.397 31.922 32.500 -0.301 0.000 0.837 114 K HN 0.129 nan 8.250 nan 0.000 0.510 115 Y N 1.819 122.129 120.300 0.017 0.000 2.411 115 Y HA 0.284 4.829 4.550 -0.009 0.000 0.333 115 Y C 0.759 176.647 175.900 -0.019 0.000 1.186 115 Y CA -1.190 56.923 58.100 0.023 0.000 1.381 115 Y CB 0.851 39.356 38.460 0.075 0.000 1.273 115 Y HN 0.214 nan 8.280 nan 0.000 0.546 116 E N 2.222 122.508 120.200 0.143 0.000 2.081 116 E HA 0.185 4.529 4.350 -0.011 0.000 0.281 116 E C 1.076 177.649 176.600 -0.045 0.000 0.986 116 E CA -0.036 56.364 56.400 0.000 0.000 0.796 116 E CB 1.293 30.966 29.700 -0.044 0.000 1.085 116 E HN 0.945 nan 8.360 nan 0.000 0.398 117 G N 4.441 113.206 108.800 -0.058 0.000 2.556 117 G HA2 -0.365 3.589 3.960 -0.011 0.000 0.220 117 G HA3 -0.365 3.589 3.960 -0.011 0.000 0.220 117 G C 1.230 176.023 174.900 -0.177 0.000 1.156 117 G CA 1.118 46.171 45.100 -0.079 0.000 0.766 117 G HN 0.591 nan 8.290 nan 0.000 0.583 118 Q N -0.911 118.664 119.800 -0.376 0.000 2.046 118 Q HA -0.110 4.223 4.340 -0.011 0.000 0.200 118 Q C 2.647 178.330 176.000 -0.528 0.000 0.975 118 Q CA 1.503 56.926 55.803 -0.634 0.000 0.836 118 Q CB -0.197 27.702 28.738 -1.399 0.000 0.896 118 Q HN 0.501 nan 8.270 nan 0.000 0.428 119 Q N 0.777 120.302 119.800 -0.459 0.000 2.124 119 Q HA -0.161 4.173 4.340 -0.011 0.000 0.202 119 Q C 1.831 177.850 176.000 0.032 0.000 0.977 119 Q CA 1.040 56.826 55.803 -0.029 0.000 0.850 119 Q CB -0.266 28.515 28.738 0.072 0.000 0.901 119 Q HN 0.331 nan 8.270 nan 0.000 0.429 120 L N -0.224 120.979 121.223 -0.033 0.000 2.046 120 L HA -0.110 4.223 4.340 -0.011 0.000 0.208 120 L C 2.011 178.875 176.870 -0.011 0.000 1.077 120 L CA 1.673 56.481 54.840 -0.054 0.000 0.747 120 L CB -0.915 41.085 42.059 -0.099 0.000 0.896 120 L HN 0.451 nan 8.230 nan 0.000 0.432 121 L N -0.021 121.209 121.223 0.011 0.000 2.046 121 L HA -0.086 4.247 4.340 -0.011 0.000 0.208 121 L C 2.479 179.455 176.870 0.178 0.000 1.077 121 L CA 2.127 57.017 54.840 0.083 0.000 0.747 121 L CB -1.217 40.891 42.059 0.081 0.000 0.896 121 L HN 0.285 nan 8.230 nan 0.000 0.432 122 A N -0.707 122.217 122.820 0.173 0.000 1.877 122 A HA -0.199 4.115 4.320 -0.011 0.000 0.216 122 A C 1.974 179.618 177.584 0.100 0.000 1.186 122 A CA 1.864 54.020 52.037 0.198 0.000 0.620 122 A CB -0.829 18.331 19.000 0.265 0.000 0.822 122 A HN 0.541 nan 8.150 nan 0.000 0.443 123 D N 0.085 120.516 120.400 0.052 0.000 2.117 123 D HA -0.075 4.558 4.640 -0.011 0.000 0.198 123 D C 1.977 178.282 176.300 0.009 0.000 0.982 123 D CA 0.835 54.839 54.000 0.005 0.000 0.828 123 D CB -0.391 40.412 40.800 0.006 0.000 0.967 123 D HN 0.425 nan 8.370 nan 0.000 0.464 124 L N 0.368 121.602 121.223 0.018 0.000 2.046 124 L HA -0.146 4.188 4.340 -0.011 0.000 0.208 124 L C 2.474 179.355 176.870 0.018 0.000 1.077 124 L CA 0.722 55.566 54.840 0.008 0.000 0.747 124 L CB -0.343 41.718 42.059 0.002 0.000 0.896 124 L HN -0.032 nan 8.230 nan 0.000 0.432 125 V N -0.265 119.686 119.914 0.061 0.000 2.270 125 V HA -0.292 3.822 4.120 -0.011 0.000 0.245 125 V C 2.418 178.502 176.094 -0.017 0.000 1.043 125 V CA 1.935 64.249 62.300 0.023 0.000 1.014 125 V CB -0.349 31.515 31.823 0.067 0.000 0.645 125 V HN 0.372 nan 8.190 nan 0.000 0.447 126 M N 0.383 119.990 119.600 0.011 0.000 2.175 126 M HA -0.098 4.376 4.480 -0.011 0.000 0.264 126 M C 1.630 177.910 176.300 -0.033 0.000 1.063 126 M CA 1.456 56.738 55.300 -0.030 0.000 1.119 126 M CB -0.474 32.087 32.600 -0.065 0.000 1.377 126 M HN 0.349 nan 8.290 nan 0.000 0.415 127 N N 0.128 118.813 118.700 -0.024 0.000 2.398 127 N HA 0.030 4.763 4.740 -0.011 0.000 0.188 127 N C 0.466 175.968 175.510 -0.012 0.000 1.122 127 N CA 0.163 53.203 53.050 -0.017 0.000 0.866 127 N CB 0.057 38.538 38.487 -0.010 0.000 0.970 127 N HN 0.140 nan 8.380 nan 0.000 0.462 128 S N 0.486 116.176 115.700 -0.016 0.000 2.572 128 S HA 0.246 4.710 4.470 -0.011 0.000 0.279 128 S C 1.472 176.062 174.600 -0.016 0.000 1.341 128 S CA 0.353 58.544 58.200 -0.016 0.000 1.043 128 S CB 1.109 64.296 63.200 -0.022 0.000 0.887 128 S HN 0.447 nan 8.310 nan 0.000 0.516 129 E N 3.672 123.865 120.200 -0.011 0.000 2.016 129 E HA 0.002 4.346 4.350 -0.011 0.000 0.190 129 E C 0.843 177.433 176.600 -0.016 0.000 0.985 129 E CA 1.105 57.498 56.400 -0.010 0.000 0.802 129 E CB -0.589 29.108 29.700 -0.005 0.000 0.762 129 E HN 0.822 nan 8.360 nan 0.000 0.448 130 E N 0.195 120.385 120.200 -0.017 0.000 2.322 130 E HA 0.338 4.681 4.350 -0.011 0.000 0.257 130 E C -0.360 176.222 176.600 -0.031 0.000 1.155 130 E CA -0.464 55.923 56.400 -0.021 0.000 0.936 130 E CB 0.801 30.490 29.700 -0.018 0.000 1.130 130 E HN 0.292 nan 8.360 nan 0.000 0.465 131 K N 0.207 120.585 120.400 -0.036 0.000 2.258 131 K HA 0.270 4.584 4.320 -0.011 0.000 0.264 131 K C -0.436 176.135 176.600 -0.049 0.000 1.007 131 K CA -0.320 55.936 56.287 -0.051 0.000 0.941 131 K CB 0.772 33.241 32.500 -0.052 0.000 0.966 131 K HN 0.130 nan 8.250 nan 0.000 0.480 132 V N 1.741 121.616 119.914 -0.065 0.000 2.513 132 V HA 0.182 4.296 4.120 -0.011 0.000 0.299 132 V C -0.103 175.962 176.094 -0.049 0.000 1.035 132 V CA -0.812 61.457 62.300 -0.053 0.000 0.889 132 V CB 1.866 33.659 31.823 -0.050 0.000 0.988 132 V HN 0.739 nan 8.190 nan 0.000 0.440 133 T N 5.916 120.455 114.554 -0.025 0.000 2.744 133 T HA 0.568 4.911 4.350 -0.011 0.000 0.291 133 T C -0.094 174.610 174.700 0.008 0.000 0.957 133 T CA 0.004 62.103 62.100 -0.003 0.000 1.002 133 T CB 0.321 69.199 68.868 0.016 0.000 0.919 133 T HN 0.392 nan 8.240 nan 0.000 0.468 134 I N 2.743 123.326 120.570 0.023 0.000 2.304 134 I HA 0.275 4.438 4.170 -0.011 0.000 0.291 134 I C 0.405 176.555 176.117 0.055 0.000 1.018 134 I CA -0.597 60.728 61.300 0.043 0.000 1.260 134 I CB 0.885 38.928 38.000 0.072 0.000 1.390 134 I HN 0.580 nan 8.210 nan 0.000 0.475 135 C N 8.299 127.627 119.300 0.047 0.000 2.225 135 C HA 0.502 4.955 4.460 -0.011 0.000 0.328 135 C C 0.246 175.269 174.990 0.054 0.000 1.187 135 C CA -0.329 58.721 59.018 0.053 0.000 1.665 135 C CB -0.491 27.272 27.740 0.038 0.000 2.253 135 C HN 0.559 nan 8.230 nan 0.000 0.497 136 V N 7.200 127.150 119.914 0.061 0.000 2.333 136 V HA 0.359 4.472 4.120 -0.011 0.000 0.274 136 V C 1.166 177.295 176.094 0.057 0.000 1.028 136 V CA 0.129 62.462 62.300 0.055 0.000 0.851 136 V CB 1.085 32.939 31.823 0.051 0.000 1.000 136 V HN 0.947 nan 8.190 nan 0.000 0.456 137 T N 0.418 115.001 114.554 0.047 0.000 3.040 137 T HA 0.402 4.746 4.350 -0.011 0.000 0.266 137 T C 0.690 175.393 174.700 0.004 0.000 1.005 137 T CA 0.384 62.509 62.100 0.041 0.000 0.906 137 T CB 0.576 69.466 68.868 0.036 0.000 1.082 137 T HN 0.737 nan 8.240 nan 0.000 0.531 138 G N 1.488 110.276 108.800 -0.019 0.000 3.209 138 G HA2 0.715 4.668 3.960 -0.011 0.000 0.236 138 G HA3 0.715 4.668 3.960 -0.011 0.000 0.236 138 G C -3.017 171.868 174.900 -0.025 0.000 1.329 138 G CA -2.003 43.040 45.100 -0.094 0.000 1.015 138 G HN 0.036 nan 8.290 nan 0.000 0.571 139 P HA 0.198 nan 4.420 nan 0.000 0.272 139 P C 0.389 177.749 177.300 0.100 0.000 1.254 139 P CA -0.208 62.952 63.100 0.100 0.000 0.795 139 P CB 0.725 32.525 31.700 0.167 0.000 1.022 140 L N 0.166 121.481 121.223 0.152 0.000 2.653 140 L HA 0.044 4.378 4.340 -0.011 0.000 0.232 140 L C 1.688 178.634 176.870 0.128 0.000 1.169 140 L CA 0.402 55.302 54.840 0.100 0.000 0.951 140 L CB -0.531 41.556 42.059 0.048 0.000 1.181 140 L HN 0.318 nan 8.230 nan 0.000 0.460 141 S N 0.302 116.114 115.700 0.187 0.000 2.370 141 S HA -0.157 4.307 4.470 -0.011 0.000 0.226 141 S C 1.678 176.378 174.600 0.167 0.000 1.033 141 S CA 1.450 59.776 58.200 0.209 0.000 1.011 141 S CB -0.183 63.207 63.200 0.317 0.000 0.852 141 S HN 0.574 nan 8.310 nan 0.000 0.457 142 N N 1.104 119.868 118.700 0.108 0.000 2.216 142 N HA 0.005 4.738 4.740 -0.011 0.000 0.183 142 N C 1.711 177.289 175.510 0.115 0.000 1.017 142 N CA 0.829 53.925 53.050 0.076 0.000 0.861 142 N CB -0.474 38.012 38.487 -0.002 0.000 0.986 142 N HN 0.240 nan 8.380 nan 0.000 0.428 143 V N 1.642 121.621 119.914 0.107 0.000 2.548 143 V HA -0.076 4.038 4.120 -0.011 0.000 0.249 143 V C 2.432 178.576 176.094 0.082 0.000 1.055 143 V CA 1.471 63.845 62.300 0.125 0.000 1.065 143 V CB -0.744 31.174 31.823 0.158 0.000 0.681 143 V HN 0.256 nan 8.190 nan 0.000 0.462 144 A N -0.835 122.045 122.820 0.099 0.000 1.897 144 A HA -0.245 4.069 4.320 -0.011 0.000 0.215 144 A C 1.940 179.567 177.584 0.072 0.000 1.181 144 A CA 1.612 53.696 52.037 0.079 0.000 0.620 144 A CB -0.848 18.208 19.000 0.092 0.000 0.821 144 A HN 0.706 nan 8.150 nan 0.000 0.443 145 W N 0.376 121.633 121.300 -0.071 0.000 2.335 145 W HA -0.288 4.365 4.660 -0.012 0.000 0.311 145 W C 2.287 178.706 176.519 -0.168 0.000 1.213 145 W CA 2.225 59.515 57.345 -0.090 0.000 1.274 145 W CB -0.635 28.788 29.460 -0.061 0.000 1.148 145 W HN 0.359 nan 8.180 nan 0.000 0.498 146 C N 0.206 119.544 119.300 0.063 0.000 2.429 146 C HA -0.207 4.247 4.460 -0.011 0.000 0.277 146 C C 2.711 177.440 174.990 -0.435 0.000 1.262 146 C CA 1.270 60.056 59.018 -0.387 0.000 1.733 146 C CB -1.498 25.461 27.740 -1.302 0.000 2.010 146 C HN 0.387 nan 8.230 nan 0.000 0.483 147 I N 0.996 121.422 120.570 -0.240 0.000 2.179 147 I HA -0.204 3.959 4.170 -0.011 0.000 0.242 147 I C 2.193 178.252 176.117 -0.097 0.000 1.088 147 I CA 1.630 62.924 61.300 -0.011 0.000 1.357 147 I CB -0.615 37.425 38.000 0.067 0.000 1.051 147 I HN 0.345 nan 8.210 nan 0.000 0.409 148 D N 0.773 121.066 120.400 -0.179 0.000 2.097 148 D HA -0.219 4.415 4.640 -0.011 0.000 0.195 148 D C 2.092 178.173 176.300 -0.365 0.000 0.989 148 D CA 1.355 55.215 54.000 -0.233 0.000 0.827 148 D CB -0.197 40.457 40.800 -0.243 0.000 0.966 148 D HN 0.289 nan 8.370 nan 0.000 0.456 149 K N -0.815 119.219 120.400 -0.611 0.000 2.116 149 K HA -0.078 4.236 4.320 -0.011 0.000 0.203 149 K C 1.246 177.362 176.600 -0.806 0.000 1.052 149 K CA 0.833 56.607 56.287 -0.855 0.000 0.952 149 K CB 0.151 31.795 32.500 -1.426 0.000 0.729 149 K HN 0.192 nan 8.250 nan 0.000 0.446 150 Y N -0.702 119.464 120.300 -0.223 0.000 2.426 150 Y HA 0.230 4.774 4.550 -0.010 0.000 0.249 150 Y C 1.277 177.185 175.900 0.013 0.000 1.103 150 Y CA -0.094 57.965 58.100 -0.069 0.000 1.256 150 Y CB 0.894 39.360 38.460 0.010 0.000 1.208 150 Y HN 0.259 nan 8.280 nan 0.000 0.519 151 G N 1.347 110.218 108.800 0.119 0.000 2.652 151 G HA2 -0.466 3.488 3.960 -0.011 0.000 0.318 151 G HA3 -0.466 3.488 3.960 -0.011 0.000 0.318 151 G C 1.290 176.299 174.900 0.182 0.000 1.295 151 G CA 0.853 46.024 45.100 0.119 0.000 0.999 151 G HN 0.328 nan 8.290 nan 0.000 0.548 152 E N 0.953 121.221 120.200 0.112 0.000 2.171 152 E HA -0.155 4.188 4.350 -0.011 0.000 0.197 152 E C 2.496 179.151 176.600 0.093 0.000 0.997 152 E CA 2.013 58.465 56.400 0.085 0.000 0.810 152 E CB -0.322 29.408 29.700 0.050 0.000 0.738 152 E HN 0.656 nan 8.360 nan 0.000 0.467 153 K N -0.738 119.741 120.400 0.131 0.000 2.209 153 K HA -0.135 4.179 4.320 -0.011 0.000 0.204 153 K C 2.015 178.692 176.600 0.129 0.000 1.048 153 K CA 1.285 57.641 56.287 0.114 0.000 0.940 153 K CB -0.221 32.364 32.500 0.143 0.000 0.729 153 K HN 0.112 nan 8.250 nan 0.000 0.451 154 F N 1.466 121.447 119.950 0.051 0.000 2.164 154 F HA -0.144 4.382 4.527 -0.003 0.000 0.287 154 F C 2.473 178.290 175.800 0.028 0.000 1.086 154 F CA 1.655 59.676 58.000 0.035 0.000 1.249 154 F CB -0.817 38.247 39.000 0.108 0.000 1.059 154 F HN -0.002 nan 8.300 nan 0.000 0.490 155 T N -1.468 113.054 114.554 -0.054 0.000 2.759 155 T HA -0.200 4.143 4.350 -0.011 0.000 0.269 155 T C 2.191 176.794 174.700 -0.162 0.000 1.042 155 T CA 1.552 63.550 62.100 -0.169 0.000 1.140 155 T CB -1.321 67.556 68.868 0.015 0.000 0.864 155 T HN 0.396 nan 8.240 nan 0.000 0.455 156 S N 1.150 116.797 115.700 -0.089 0.000 2.474 156 S HA 0.032 4.495 4.470 -0.011 0.000 0.235 156 S C 1.841 176.382 174.600 -0.099 0.000 0.997 156 S CA 0.253 58.412 58.200 -0.069 0.000 0.949 156 S CB -0.315 62.867 63.200 -0.030 0.000 0.766 156 S HN 0.353 nan 8.310 nan 0.000 0.517 157 K N 1.013 121.317 120.400 -0.160 0.000 2.367 157 K HA 0.336 4.650 4.320 -0.011 0.000 0.194 157 K C -0.110 176.372 176.600 -0.196 0.000 1.027 157 K CA 0.032 56.225 56.287 -0.156 0.000 1.075 157 K CB 0.343 32.754 32.500 -0.148 0.000 0.845 157 K HN 0.310 nan 8.250 nan 0.000 0.529 158 V N 2.406 122.161 119.914 -0.264 0.000 2.432 158 V HA 0.020 4.134 4.120 -0.011 0.000 0.271 158 V C 1.622 177.644 176.094 -0.120 0.000 1.046 158 V CA -0.081 62.078 62.300 -0.234 0.000 0.945 158 V CB 1.438 33.065 31.823 -0.327 0.000 0.992 158 V HN 0.152 nan 8.190 nan 0.000 0.471 159 E N 4.462 124.614 120.200 -0.080 0.000 2.031 159 E HA -0.138 4.205 4.350 -0.011 0.000 0.193 159 E C 0.624 177.211 176.600 -0.023 0.000 0.994 159 E CA 1.861 58.235 56.400 -0.043 0.000 0.800 159 E CB 0.253 29.936 29.700 -0.028 0.000 0.752 159 E HN 0.920 nan 8.360 nan 0.000 0.447 160 E N -2.905 117.290 120.200 -0.009 0.000 2.389 160 E HA 0.257 4.600 4.350 -0.011 0.000 0.281 160 E C -1.546 175.078 176.600 0.041 0.000 1.111 160 E CA -0.723 55.693 56.400 0.027 0.000 0.869 160 E CB 0.166 29.900 29.700 0.058 0.000 1.259 160 E HN 0.006 nan 8.360 nan 0.000 0.434 161 C N 2.183 121.517 119.300 0.058 0.000 2.255 161 C HA 0.478 4.932 4.460 -0.011 0.000 0.326 161 C C -0.165 174.884 174.990 0.100 0.000 1.258 161 C CA -0.347 58.709 59.018 0.063 0.000 1.676 161 C CB 0.264 28.027 27.740 0.037 0.000 2.314 161 C HN 0.446 nan 8.230 nan 0.000 0.509 162 V N 7.005 126.990 119.914 0.118 0.000 2.348 162 V HA 0.386 4.499 4.120 -0.011 0.000 0.270 162 V C 0.130 176.308 176.094 0.140 0.000 1.037 162 V CA 0.039 62.434 62.300 0.160 0.000 0.872 162 V CB 0.537 32.479 31.823 0.198 0.000 1.002 162 V HN 0.677 nan 8.190 nan 0.000 0.464 163 I N 5.584 126.256 120.570 0.170 0.000 2.404 163 I HA 0.442 4.606 4.170 -0.011 0.000 0.293 163 I C -0.017 176.234 176.117 0.222 0.000 0.992 163 I CA -0.493 60.903 61.300 0.159 0.000 1.149 163 I CB 1.763 39.839 38.000 0.126 0.000 1.315 163 I HN 0.447 nan 8.210 nan 0.000 0.446 164 M N 5.983 125.687 119.600 0.174 0.000 2.063 164 M HA 0.661 5.134 4.480 -0.011 0.000 0.348 164 M C -0.385 176.019 176.300 0.173 0.000 1.180 164 M CA -0.109 55.303 55.300 0.188 0.000 1.059 164 M CB -0.000 32.681 32.600 0.136 0.000 1.544 164 M HN 0.808 nan 8.290 nan 0.000 0.447 165 G N 2.391 111.305 108.800 0.190 0.000 2.377 165 G HA2 0.530 4.484 3.960 -0.011 0.000 0.297 165 G HA3 0.530 4.484 3.960 -0.011 0.000 0.297 165 G C -0.597 174.383 174.900 0.133 0.000 1.547 165 G CA 0.318 45.522 45.100 0.173 0.000 0.833 165 G HN 1.253 nan 8.290 nan 0.000 0.583 166 G N -1.015 107.827 108.800 0.071 0.000 2.860 166 G HA2 0.506 4.459 3.960 -0.011 0.000 0.553 166 G HA3 0.506 4.459 3.960 -0.011 0.000 0.553 166 G C 0.053 174.923 174.900 -0.048 0.000 1.439 166 G CA 0.627 45.717 45.100 -0.017 0.000 0.879 166 G HN 2.615 nan 8.290 nan 0.000 0.545 167 A N -0.927 121.841 122.820 -0.086 0.000 2.456 167 A HA 0.814 5.128 4.320 -0.011 0.000 0.288 167 A C 0.465 177.989 177.584 -0.099 0.000 1.042 167 A CA 0.466 52.454 52.037 -0.082 0.000 0.738 167 A CB 1.646 20.597 19.000 -0.083 0.000 1.266 167 A HN 1.849 nan 8.150 nan 0.000 0.407 168 V N 1.154 121.010 119.914 -0.097 0.000 2.635 168 V HA 0.108 4.221 4.120 -0.011 0.000 0.233 168 V C 0.981 177.026 176.094 -0.082 0.000 1.097 168 V CA 1.183 63.420 62.300 -0.106 0.000 1.134 168 V CB -0.199 31.552 31.823 -0.120 0.000 0.841 168 V HN 0.748 nan 8.190 nan 0.000 0.496 169 D N 0.738 121.096 120.400 -0.070 0.000 2.388 169 D HA 0.256 4.890 4.640 -0.011 0.000 0.221 169 D C 0.078 176.354 176.300 -0.040 0.000 1.133 169 D CA 0.522 54.490 54.000 -0.054 0.000 0.831 169 D CB 0.866 41.636 40.800 -0.051 0.000 0.962 169 D HN 0.432 nan 8.370 nan 0.000 0.502 170 V N -2.692 117.198 119.914 -0.040 0.000 3.102 170 V HA 0.520 4.634 4.120 -0.011 0.000 0.312 170 V C 0.135 176.218 176.094 -0.019 0.000 1.135 170 V CA -1.470 60.816 62.300 -0.024 0.000 1.022 170 V CB 2.494 34.302 31.823 -0.024 0.000 1.056 170 V HN -0.226 nan 8.190 nan 0.000 0.436 171 R N 0.577 121.084 120.500 0.011 0.000 2.734 171 R HA 0.485 4.818 4.340 -0.011 0.000 0.266 171 R C 0.750 177.056 176.300 0.009 0.000 1.044 171 R CA 0.771 56.895 56.100 0.038 0.000 1.128 171 R CB 0.630 30.997 30.300 0.113 0.000 1.010 171 R HN 1.224 nan 8.270 nan 0.000 0.461 172 G N 0.891 109.663 108.800 -0.045 0.000 2.504 172 G HA2 -0.007 3.947 3.960 -0.011 0.000 0.257 172 G HA3 -0.007 3.947 3.960 -0.011 0.000 0.257 172 G C -0.222 174.518 174.900 -0.267 0.000 1.451 172 G CA -0.217 44.785 45.100 -0.163 0.000 1.059 172 G HN 0.837 nan 8.290 nan 0.000 0.550 173 N N -2.196 116.207 118.700 -0.494 0.000 2.307 173 N HA 0.083 4.817 4.740 -0.011 0.000 0.248 173 N C -0.726 174.202 175.510 -0.969 0.000 1.322 173 N CA -0.275 52.358 53.050 -0.695 0.000 0.861 173 N CB 0.716 39.137 38.487 -0.111 0.000 1.303 173 N HN 0.177 nan 8.380 nan 0.000 0.498 174 V N 1.870 121.069 119.914 -1.191 0.000 2.304 174 V HA 0.393 4.507 4.120 -0.011 0.000 0.262 174 V C -0.797 174.754 176.094 -0.905 0.000 1.061 174 V CA -0.374 61.160 62.300 -1.277 0.000 0.872 174 V CB -0.805 29.999 31.823 -1.698 0.000 1.077 174 V HN 0.135 nan 8.190 nan 0.000 0.480 175 F N 6.013 125.890 119.950 -0.122 0.000 2.308 175 F HA 0.637 5.158 4.527 -0.010 0.000 0.370 175 F C 0.089 175.867 175.800 -0.037 0.000 1.100 175 F CA -0.456 57.510 58.000 -0.057 0.000 1.108 175 F CB 0.750 39.780 39.000 0.050 0.000 1.293 175 F HN 0.233 nan 8.300 nan 0.000 0.478 176 L N 3.548 124.797 121.223 0.043 0.000 2.303 176 L HA 0.466 4.799 4.340 -0.011 0.000 0.256 176 L C -1.733 175.152 176.870 0.025 0.000 1.034 176 L CA -2.008 52.846 54.840 0.023 0.000 0.832 176 L CB 2.165 44.188 42.059 -0.060 0.000 1.403 176 L HN 0.154 nan 8.230 nan 0.000 0.419 177 P HA -0.139 nan 4.420 nan 0.000 0.216 177 P C 1.174 178.479 177.300 0.008 0.000 1.150 177 P CA 1.107 64.221 63.100 0.023 0.000 0.837 177 P CB 0.204 31.920 31.700 0.026 0.000 0.786 178 S N -2.291 113.409 115.700 -0.000 0.000 2.593 178 S HA 0.070 4.533 4.470 -0.011 0.000 0.217 178 S C 0.781 175.363 174.600 -0.030 0.000 0.966 178 S CA 0.110 58.307 58.200 -0.006 0.000 0.914 178 S CB -1.250 61.955 63.200 0.009 0.000 0.776 178 S HN 0.235 nan 8.310 nan 0.000 0.523 179 T N -0.618 113.900 114.554 -0.060 0.000 2.942 179 T HA 0.543 4.887 4.350 -0.011 0.000 0.289 179 T C -0.231 174.437 174.700 -0.053 0.000 1.044 179 T CA -0.362 61.676 62.100 -0.104 0.000 1.023 179 T CB 1.749 70.455 68.868 -0.271 0.000 1.123 179 T HN 0.120 nan 8.240 nan 0.000 0.512 180 D N -1.281 119.084 120.400 -0.058 0.000 2.363 180 D HA 0.235 4.869 4.640 -0.011 0.000 0.214 180 D C 1.535 177.851 176.300 0.026 0.000 1.093 180 D CA 0.196 54.189 54.000 -0.012 0.000 0.837 180 D CB -0.573 40.213 40.800 -0.022 0.000 0.948 180 D HN 1.225 nan 8.370 nan 0.000 0.507 181 G N 0.612 109.413 108.800 0.002 0.000 2.162 181 G HA2 -0.372 3.582 3.960 -0.011 0.000 0.260 181 G HA3 -0.372 3.582 3.960 -0.011 0.000 0.260 181 G C 1.113 175.982 174.900 -0.051 0.000 0.976 181 G CA 1.075 46.214 45.100 0.066 0.000 0.655 181 G HN 0.583 nan 8.290 nan 0.000 0.533 182 T N -2.472 112.021 114.554 -0.102 0.000 3.054 182 T HA 0.601 4.945 4.350 -0.011 0.000 0.259 182 T C 1.367 175.970 174.700 -0.163 0.000 1.092 182 T CA 1.457 63.497 62.100 -0.101 0.000 1.121 182 T CB 0.339 69.162 68.868 -0.076 0.000 0.912 182 T HN 1.611 nan 8.240 nan 0.000 0.489 183 A N 1.502 124.171 122.820 -0.250 0.000 2.316 183 A HA 0.546 4.860 4.320 -0.011 0.000 0.284 183 A C 0.247 177.611 177.584 -0.367 0.000 1.115 183 A CA -0.657 51.215 52.037 -0.274 0.000 0.812 183 A CB 0.502 19.330 19.000 -0.286 0.000 1.064 183 A HN 0.333 nan 8.150 nan 0.000 0.489 184 E N 1.631 121.689 120.200 -0.237 0.000 2.231 184 E HA 0.123 4.467 4.350 -0.011 0.000 0.277 184 E C 0.049 176.557 176.600 -0.153 0.000 0.999 184 E CA -0.634 55.643 56.400 -0.206 0.000 0.827 184 E CB 0.667 30.310 29.700 -0.095 0.000 1.101 184 E HN 0.738 nan 8.360 nan 0.000 0.393 185 W N 3.506 124.709 121.300 -0.161 0.000 2.304 185 W HA -0.260 4.393 4.660 -0.011 0.000 0.315 185 W C 1.827 178.342 176.519 -0.006 0.000 1.233 185 W CA 1.319 58.575 57.345 -0.148 0.000 1.261 185 W CB -0.177 29.155 29.460 -0.214 0.000 1.150 185 W HN 0.576 nan 8.180 nan 0.000 0.494 186 N N -0.217 118.687 118.700 0.339 0.000 2.149 186 N HA -0.170 4.564 4.740 -0.011 0.000 0.188 186 N C 1.469 177.168 175.510 0.314 0.000 1.019 186 N CA 1.599 54.857 53.050 0.347 0.000 0.857 186 N CB -0.619 38.003 38.487 0.224 0.000 0.997 186 N HN 0.064 nan 8.380 nan 0.000 0.426 187 I N -0.408 120.304 120.570 0.237 0.000 2.333 187 I HA -0.175 3.988 4.170 -0.011 0.000 0.246 187 I C 2.012 178.247 176.117 0.196 0.000 1.106 187 I CA 0.610 62.043 61.300 0.221 0.000 1.411 187 I CB -1.334 36.767 38.000 0.169 0.000 1.082 187 I HN 0.087 nan 8.210 nan 0.000 0.420 188 Y N 0.600 120.902 120.300 0.004 0.000 2.207 188 Y HA -0.306 4.237 4.550 -0.011 0.000 0.287 188 Y C 2.613 178.528 175.900 0.026 0.000 1.156 188 Y CA 1.582 59.619 58.100 -0.105 0.000 1.182 188 Y CB -0.661 37.556 38.460 -0.406 0.000 0.979 188 Y HN 0.187 nan 8.280 nan 0.000 0.521 189 W N 1.236 122.509 121.300 -0.046 0.000 2.325 189 W HA -0.185 4.469 4.660 -0.011 0.000 0.299 189 W C 0.250 176.734 176.519 -0.059 0.000 1.215 189 W CA 2.270 59.606 57.345 -0.015 0.000 1.244 189 W CB 0.060 29.661 29.460 0.236 0.000 1.140 189 W HN 0.131 nan 8.180 nan 0.000 0.523 190 D N -2.886 117.621 120.400 0.179 0.000 2.527 190 D HA 0.146 4.780 4.640 -0.011 0.000 0.242 190 D C -2.095 174.253 176.300 0.080 0.000 1.285 190 D CA -1.521 52.517 54.000 0.062 0.000 0.886 190 D CB 0.759 41.711 40.800 0.253 0.000 1.402 190 D HN -0.196 nan 8.370 nan 0.000 0.528 191 P HA -0.104 nan 4.420 nan 0.000 0.214 191 P C 1.304 178.640 177.300 0.061 0.000 1.163 191 P CA 1.750 64.869 63.100 0.032 0.000 0.883 191 P CB 0.337 32.020 31.700 -0.027 0.000 0.788 192 A N -0.679 122.158 122.820 0.028 0.000 1.908 192 A HA -0.216 4.098 4.320 -0.011 0.000 0.218 192 A C 2.368 179.994 177.584 0.071 0.000 1.181 192 A CA 2.395 54.456 52.037 0.041 0.000 0.627 192 A CB -1.639 17.369 19.000 0.013 0.000 0.818 192 A HN 0.133 nan 8.150 nan 0.000 0.445 193 S N -0.340 115.411 115.700 0.085 0.000 2.382 193 S HA -0.003 4.460 4.470 -0.011 0.000 0.228 193 S C 2.290 176.956 174.600 0.109 0.000 1.027 193 S CA 1.094 59.356 58.200 0.103 0.000 0.991 193 S CB -0.442 62.841 63.200 0.139 0.000 0.823 193 S HN 0.807 nan 8.310 nan 0.000 0.469 194 A N 1.755 124.662 122.820 0.146 0.000 1.902 194 A HA -0.155 4.159 4.320 -0.011 0.000 0.217 194 A C 2.008 179.751 177.584 0.265 0.000 1.181 194 A CA 1.939 54.101 52.037 0.208 0.000 0.623 194 A CB -0.565 18.608 19.000 0.288 0.000 0.818 194 A HN 0.472 nan 8.150 nan 0.000 0.443 195 K N -0.860 119.665 120.400 0.210 0.000 2.032 195 K HA -0.160 4.154 4.320 -0.011 0.000 0.209 195 K C 2.053 178.757 176.600 0.173 0.000 1.048 195 K CA 2.066 58.476 56.287 0.205 0.000 0.927 195 K CB -0.450 32.128 32.500 0.130 0.000 0.712 195 K HN 0.437 nan 8.250 nan 0.000 0.441 196 T N 0.464 115.083 114.554 0.108 0.000 2.684 196 T HA -0.141 4.202 4.350 -0.011 0.000 0.267 196 T C 1.829 176.557 174.700 0.048 0.000 1.036 196 T CA 1.628 63.769 62.100 0.067 0.000 1.148 196 T CB -0.199 68.698 68.868 0.047 0.000 0.863 196 T HN 0.023 nan 8.240 nan 0.000 0.436 197 V N 0.433 120.354 119.914 0.012 0.000 2.307 197 V HA -0.071 4.043 4.120 -0.011 0.000 0.245 197 V C 2.042 178.078 176.094 -0.095 0.000 1.045 197 V CA 1.585 63.834 62.300 -0.086 0.000 1.024 197 V CB -0.763 30.921 31.823 -0.230 0.000 0.651 197 V HN 0.463 nan 8.190 nan 0.000 0.449 198 F N 1.015 121.012 119.950 0.078 0.000 2.451 198 F HA 0.050 4.570 4.527 -0.012 0.000 0.299 198 F C 2.150 177.971 175.800 0.035 0.000 1.101 198 F CA 0.999 59.048 58.000 0.082 0.000 1.436 198 F CB -0.305 38.767 39.000 0.120 0.000 1.074 198 F HN 0.271 nan 8.300 nan 0.000 0.553 199 G N -1.648 107.240 108.800 0.146 0.000 3.233 199 G HA2 -0.020 3.933 3.960 -0.011 0.000 0.234 199 G HA3 -0.020 3.933 3.960 -0.011 0.000 0.234 199 G C -0.221 174.583 174.900 -0.161 0.000 1.137 199 G CA -0.130 44.898 45.100 -0.120 0.000 0.763 199 G HN 0.262 nan 8.290 nan 0.000 0.549 200 C N 3.443 122.707 119.300 -0.059 0.000 2.566 200 C HA 0.478 4.932 4.460 -0.011 0.000 0.393 200 C C -1.632 173.324 174.990 -0.056 0.000 1.309 200 C CA -2.124 56.870 59.018 -0.040 0.000 1.801 200 C CB 0.579 28.324 27.740 0.009 0.000 2.493 200 C HN 0.283 nan 8.230 nan 0.000 0.575 201 P HA 0.343 nan 4.420 nan 0.000 0.284 201 P C 0.446 177.740 177.300 -0.010 0.000 1.253 201 P CA 0.845 63.916 63.100 -0.048 0.000 0.800 201 P CB 1.167 32.835 31.700 -0.052 0.000 0.961 202 G N 0.918 109.719 108.800 0.002 0.000 2.159 202 G HA2 -0.211 3.743 3.960 -0.011 0.000 0.256 202 G HA3 -0.211 3.743 3.960 -0.011 0.000 0.256 202 G C -0.499 174.409 174.900 0.014 0.000 0.977 202 G CA 0.192 45.299 45.100 0.011 0.000 0.652 202 G HN 0.652 nan 8.290 nan 0.000 0.531 203 L N 0.448 121.685 121.223 0.023 0.000 2.356 203 L HA 0.808 5.141 4.340 -0.011 0.000 0.277 203 L C 0.236 177.144 176.870 0.063 0.000 0.996 203 L CA -1.438 53.417 54.840 0.025 0.000 0.822 203 L CB 1.489 43.564 42.059 0.027 0.000 1.256 203 L HN 0.240 nan 8.230 nan 0.000 0.413 204 R N 4.396 124.938 120.500 0.070 0.000 2.308 204 R HA 0.585 4.919 4.340 -0.011 0.000 0.305 204 R C -0.879 175.508 176.300 0.146 0.000 1.053 204 R CA -0.381 55.803 56.100 0.139 0.000 0.957 204 R CB 0.588 30.940 30.300 0.087 0.000 1.022 204 R HN 0.738 nan 8.270 nan 0.000 0.461 205 R N 4.416 125.060 120.500 0.241 0.000 2.561 205 R HA 0.441 4.774 4.340 -0.011 0.000 0.297 205 R C -0.906 175.567 176.300 0.289 0.000 0.969 205 R CA -0.886 55.339 56.100 0.208 0.000 0.879 205 R CB 1.767 32.171 30.300 0.173 0.000 1.178 205 R HN 0.433 nan 8.270 nan 0.000 0.445 206 I N 3.807 124.496 120.570 0.198 0.000 2.355 206 I HA 0.318 4.482 4.170 -0.011 0.000 0.288 206 I C -0.144 176.049 176.117 0.127 0.000 0.999 206 I CA -0.466 60.911 61.300 0.128 0.000 1.163 206 I CB 1.514 39.531 38.000 0.029 0.000 1.316 206 I HN 0.650 nan 8.210 nan 0.000 0.454 207 M N 6.848 126.490 119.600 0.070 0.000 2.114 207 M HA 0.443 4.917 4.480 -0.011 0.000 0.332 207 M C -1.697 174.559 176.300 -0.072 0.000 1.014 207 M CA -0.473 54.897 55.300 0.116 0.000 0.956 207 M CB 1.012 33.723 32.600 0.184 0.000 1.551 207 M HN 0.304 nan 8.290 nan 0.000 0.427 208 F N 3.904 123.865 119.950 0.017 0.000 2.303 208 F HA 0.310 4.829 4.527 -0.013 0.000 0.368 208 F C 0.629 176.447 175.800 0.030 0.000 1.105 208 F CA -0.176 57.821 58.000 -0.006 0.000 1.153 208 F CB 0.812 39.803 39.000 -0.015 0.000 1.362 208 F HN 0.580 nan 8.300 nan 0.000 0.511 209 S N 2.411 118.146 115.700 0.059 0.000 2.707 209 S HA 0.437 4.900 4.470 -0.011 0.000 0.276 209 S C 1.199 175.828 174.600 0.049 0.000 1.179 209 S CA -0.888 57.338 58.200 0.042 0.000 0.992 209 S CB 1.016 64.195 63.200 -0.035 0.000 1.030 209 S HN 0.573 nan 8.310 nan 0.000 0.554 210 L N 0.329 121.564 121.223 0.020 0.000 2.261 210 L HA -0.140 4.194 4.340 -0.011 0.000 0.216 210 L C 1.631 178.483 176.870 -0.030 0.000 1.114 210 L CA 1.211 56.053 54.840 0.004 0.000 0.777 210 L CB -1.058 40.982 42.059 -0.031 0.000 0.910 210 L HN 0.667 nan 8.230 nan 0.000 0.440 211 D N -0.279 120.100 120.400 -0.034 0.000 2.149 211 D HA -0.184 4.450 4.640 -0.011 0.000 0.198 211 D C 2.282 178.562 176.300 -0.033 0.000 0.990 211 D CA 1.734 55.708 54.000 -0.043 0.000 0.839 211 D CB 0.013 40.777 40.800 -0.060 0.000 0.948 211 D HN 0.414 nan 8.370 nan 0.000 0.460 212 S N -1.183 114.506 115.700 -0.019 0.000 2.502 212 S HA -0.061 4.403 4.470 -0.011 0.000 0.228 212 S C 1.997 176.631 174.600 0.058 0.000 1.061 212 S CA 0.785 58.992 58.200 0.013 0.000 0.935 212 S CB -0.630 62.556 63.200 -0.023 0.000 0.809 212 S HN 0.301 nan 8.310 nan 0.000 0.510 213 T N 0.458 115.058 114.554 0.076 0.000 3.007 213 T HA 0.063 4.406 4.350 -0.011 0.000 0.270 213 T C 1.367 176.007 174.700 -0.100 0.000 1.107 213 T CA 0.959 63.081 62.100 0.037 0.000 1.118 213 T CB -0.679 68.290 68.868 0.169 0.000 0.889 213 T HN 0.239 nan 8.240 nan 0.000 0.506 214 N N 1.952 120.568 118.700 -0.140 0.000 2.573 214 N HA -0.021 4.712 4.740 -0.011 0.000 0.187 214 N C 1.756 177.290 175.510 0.040 0.000 1.107 214 N CA 1.375 54.305 53.050 -0.199 0.000 0.918 214 N CB -0.304 38.101 38.487 -0.138 0.000 0.966 214 N HN 0.823 nan 8.380 nan 0.000 0.448 215 T N -3.504 111.078 114.554 0.046 0.000 3.107 215 T HA 0.174 4.518 4.350 -0.011 0.000 0.249 215 T C 0.580 175.332 174.700 0.085 0.000 1.096 215 T CA -0.055 62.088 62.100 0.071 0.000 1.012 215 T CB 0.006 68.908 68.868 0.058 0.000 0.977 215 T HN -0.184 nan 8.240 nan 0.000 0.527 216 V N 3.741 123.719 119.914 0.107 0.000 2.454 216 V HA 0.368 4.482 4.120 -0.011 0.000 0.255 216 V C -2.554 173.545 176.094 0.008 0.000 1.009 216 V CA -2.015 60.328 62.300 0.071 0.000 1.149 216 V CB 0.571 32.418 31.823 0.040 0.000 1.418 216 V HN 0.327 nan 8.190 nan 0.000 0.567 217 P HA 0.179 nan 4.420 nan 0.000 0.275 217 P C -0.148 176.907 177.300 -0.408 0.000 1.228 217 P CA 0.066 62.865 63.100 -0.501 0.000 0.786 217 P CB 1.890 33.306 31.700 -0.473 0.000 0.927 218 V N 4.342 123.922 119.914 -0.556 0.000 2.415 218 V HA 0.113 4.227 4.120 -0.011 0.000 0.267 218 V C 1.050 176.963 176.094 -0.302 0.000 1.042 218 V CA 0.120 62.113 62.300 -0.512 0.000 1.000 218 V CB -0.325 31.007 31.823 -0.819 0.000 1.015 218 V HN 0.423 nan 8.190 nan 0.000 0.478 219 R N 2.668 123.087 120.500 -0.134 0.000 2.711 219 R HA 0.414 4.748 4.340 -0.011 0.000 0.284 219 R C 1.257 177.576 176.300 0.033 0.000 0.968 219 R CA -0.287 55.778 56.100 -0.057 0.000 0.924 219 R CB 1.600 31.877 30.300 -0.039 0.000 1.162 219 R HN 0.846 nan 8.270 nan 0.000 0.465 220 S N 2.693 118.403 115.700 0.016 0.000 2.378 220 S HA -0.170 4.293 4.470 -0.011 0.000 0.229 220 S C -0.853 173.786 174.600 0.064 0.000 1.052 220 S CA 2.341 60.565 58.200 0.039 0.000 1.084 220 S CB -0.859 62.353 63.200 0.021 0.000 0.950 220 S HN 0.595 nan 8.310 nan 0.000 0.440 221 P HA -0.148 nan 4.420 nan 0.000 0.215 221 P C 1.301 178.663 177.300 0.104 0.000 1.157 221 P CA 1.147 64.289 63.100 0.069 0.000 0.874 221 P CB -0.089 31.649 31.700 0.063 0.000 0.790 222 Y N 0.288 120.607 120.300 0.032 0.000 2.163 222 Y HA -0.174 4.370 4.550 -0.010 0.000 0.288 222 Y C 2.074 178.074 175.900 0.167 0.000 1.136 222 Y CA 1.168 59.301 58.100 0.055 0.000 1.147 222 Y CB -1.069 37.429 38.460 0.063 0.000 0.987 222 Y HN -0.303 nan 8.280 nan 0.000 0.509 223 V N 0.971 120.971 119.914 0.144 0.000 2.282 223 V HA -0.387 3.727 4.120 -0.011 0.000 0.249 223 V C 2.189 178.388 176.094 0.175 0.000 1.057 223 V CA 2.444 64.872 62.300 0.214 0.000 1.032 223 V CB -0.859 31.072 31.823 0.180 0.000 0.645 223 V HN 0.479 nan 8.190 nan 0.000 0.447 224 Q N -0.618 119.223 119.800 0.069 0.000 2.364 224 Q HA -0.162 4.172 4.340 -0.011 0.000 0.209 224 Q C 2.344 178.332 176.000 -0.020 0.000 0.977 224 Q CA 0.919 56.744 55.803 0.036 0.000 0.885 224 Q CB -0.210 28.541 28.738 0.021 0.000 0.941 224 Q HN 0.615 nan 8.270 nan 0.000 0.464 225 R N -0.516 119.905 120.500 -0.131 0.000 2.189 225 R HA -0.063 4.271 4.340 -0.011 0.000 0.218 225 R C 1.390 177.495 176.300 -0.325 0.000 1.074 225 R CA 0.758 56.701 56.100 -0.261 0.000 0.991 225 R CB -0.030 30.027 30.300 -0.405 0.000 0.883 225 R HN 0.233 nan 8.270 nan 0.000 0.457 226 F N -0.225 119.610 119.950 -0.191 0.000 2.546 226 F HA 0.019 4.539 4.527 -0.011 0.000 0.298 226 F C 2.332 178.088 175.800 -0.073 0.000 1.120 226 F CA 0.909 58.823 58.000 -0.143 0.000 1.456 226 F CB -0.283 38.624 39.000 -0.155 0.000 1.088 226 F HN 0.102 nan 8.300 nan 0.000 0.572 227 G N -0.348 108.491 108.800 0.065 0.000 2.534 227 G HA2 -0.153 3.801 3.960 -0.011 0.000 0.217 227 G HA3 -0.153 3.801 3.960 -0.011 0.000 0.217 227 G C 1.328 176.237 174.900 0.015 0.000 1.128 227 G CA 0.278 45.401 45.100 0.039 0.000 0.784 227 G HN 0.362 nan 8.290 nan 0.000 0.542 228 E N -0.362 119.829 120.200 -0.014 0.000 2.489 228 E HA 0.081 4.425 4.350 -0.011 0.000 0.193 228 E C 1.117 177.737 176.600 0.033 0.000 1.057 228 E CA 0.153 56.546 56.400 -0.011 0.000 0.866 228 E CB 0.289 29.960 29.700 -0.048 0.000 0.916 228 E HN 0.452 nan 8.360 nan 0.000 0.500 229 Q N -0.191 119.651 119.800 0.070 0.000 2.129 229 Q HA 0.054 4.387 4.340 -0.011 0.000 0.274 229 Q C 0.650 176.781 176.000 0.219 0.000 0.854 229 Q CA 0.006 55.936 55.803 0.212 0.000 1.123 229 Q CB 0.891 29.741 28.738 0.187 0.000 1.226 229 Q HN 0.185 nan 8.270 nan 0.000 0.454 230 T N -1.962 112.645 114.554 0.090 0.000 3.155 230 T HA -0.111 4.232 4.350 -0.011 0.000 0.264 230 T C 1.252 175.935 174.700 -0.029 0.000 1.160 230 T CA 1.030 63.154 62.100 0.041 0.000 1.075 230 T CB -0.216 68.657 68.868 0.008 0.000 0.921 230 T HN 0.304 nan 8.240 nan 0.000 0.533 231 N N 0.482 119.110 118.700 -0.119 0.000 2.398 231 N HA 0.065 4.799 4.740 -0.011 0.000 0.188 231 N C -0.640 174.549 175.510 -0.535 0.000 1.122 231 N CA -0.240 52.605 53.050 -0.342 0.000 0.866 231 N CB -0.370 37.842 38.487 -0.459 0.000 0.970 231 N HN 0.454 nan 8.380 nan 0.000 0.462 232 F N 0.615 120.552 119.950 -0.022 0.000 2.449 232 F HA 0.424 4.945 4.527 -0.010 0.000 0.342 232 F C 1.545 177.329 175.800 -0.027 0.000 1.127 232 F CA -1.063 56.924 58.000 -0.023 0.000 0.975 232 F CB 1.738 40.727 39.000 -0.019 0.000 1.146 232 F HN -0.304 nan 8.300 nan 0.000 0.444 233 L N 2.588 123.872 121.223 0.103 0.000 2.013 233 L HA -0.273 4.061 4.340 -0.011 0.000 0.212 233 L C 2.164 179.051 176.870 0.027 0.000 1.073 233 L CA 1.542 56.403 54.840 0.034 0.000 0.753 233 L CB -0.533 41.529 42.059 0.005 0.000 0.890 233 L HN 0.683 nan 8.230 nan 0.000 0.432 234 L N -0.994 120.258 121.223 0.049 0.000 2.187 234 L HA -0.189 4.144 4.340 -0.011 0.000 0.213 234 L C 2.620 179.486 176.870 -0.007 0.000 1.100 234 L CA 0.865 55.703 54.840 -0.004 0.000 0.765 234 L CB -0.496 41.560 42.059 -0.005 0.000 0.904 234 L HN 0.227 nan 8.230 nan 0.000 0.437 235 S N -0.099 115.656 115.700 0.092 0.000 2.395 235 S HA -0.014 4.450 4.470 -0.011 0.000 0.225 235 S C 1.960 176.583 174.600 0.038 0.000 1.027 235 S CA 0.797 59.099 58.200 0.170 0.000 0.965 235 S CB -0.048 63.312 63.200 0.266 0.000 0.812 235 S HN 0.282 nan 8.310 nan 0.000 0.482 236 I N 1.162 121.743 120.570 0.018 0.000 2.226 236 I HA -0.174 3.990 4.170 -0.011 0.000 0.245 236 I C 2.290 178.340 176.117 -0.112 0.000 1.100 236 I CA 0.789 62.068 61.300 -0.034 0.000 1.374 236 I CB -0.266 37.719 38.000 -0.026 0.000 1.057 236 I HN 0.255 nan 8.210 nan 0.000 0.413 237 L N 0.501 121.647 121.223 -0.130 0.000 1.994 237 L HA -0.145 4.189 4.340 -0.011 0.000 0.208 237 L C 2.382 179.076 176.870 -0.294 0.000 1.071 237 L CA 1.902 56.630 54.840 -0.186 0.000 0.745 237 L CB -0.617 41.341 42.059 -0.170 0.000 0.892 237 L HN -0.038 nan 8.230 nan 0.000 0.431 238 V N 0.330 120.009 119.914 -0.391 0.000 2.307 238 V HA -0.175 3.939 4.120 -0.011 0.000 0.245 238 V C 2.637 178.196 176.094 -0.892 0.000 1.045 238 V CA 1.761 63.643 62.300 -0.697 0.000 1.024 238 V CB -1.626 29.734 31.823 -0.771 0.000 0.651 238 V HN 0.646 nan 8.190 nan 0.000 0.449 239 G N -0.680 107.608 108.800 -0.854 0.000 2.422 239 G HA2 -0.236 3.717 3.960 -0.011 0.000 0.218 239 G HA3 -0.236 3.717 3.960 -0.011 0.000 0.218 239 G C 1.695 176.444 174.900 -0.251 0.000 1.146 239 G CA 1.541 46.274 45.100 -0.612 0.000 0.769 239 G HN 0.466 nan 8.290 nan 0.000 0.547 240 T N 1.228 115.657 114.554 -0.209 0.000 2.737 240 T HA -0.060 4.283 4.350 -0.011 0.000 0.265 240 T C 2.548 177.189 174.700 -0.099 0.000 1.038 240 T CA 1.267 63.295 62.100 -0.120 0.000 1.144 240 T CB -0.201 68.599 68.868 -0.112 0.000 0.866 240 T HN 0.189 nan 8.240 nan 0.000 0.434 241 M N -0.668 118.838 119.600 -0.157 0.000 2.117 241 M HA -0.078 4.396 4.480 -0.011 0.000 0.262 241 M C 2.218 178.594 176.300 0.126 0.000 1.065 241 M CA 1.739 56.991 55.300 -0.080 0.000 1.114 241 M CB -0.427 32.056 32.600 -0.195 0.000 1.361 241 M HN 0.402 nan 8.290 nan 0.000 0.408 242 W N -0.049 121.120 121.300 -0.219 0.000 2.402 242 W HA -0.093 4.560 4.660 -0.012 0.000 0.286 242 W C 2.564 178.987 176.519 -0.159 0.000 1.221 242 W CA 0.316 57.544 57.345 -0.194 0.000 1.257 242 W CB -0.079 29.273 29.460 -0.181 0.000 1.120 242 W HN 0.251 nan 8.180 nan 0.000 0.551 243 A N 0.115 123.000 122.820 0.108 0.000 2.019 243 A HA -0.206 4.107 4.320 -0.011 0.000 0.219 243 A C 1.705 179.300 177.584 0.019 0.000 1.164 243 A CA 1.386 53.448 52.037 0.041 0.000 0.644 243 A CB -0.682 18.324 19.000 0.010 0.000 0.805 243 A HN 0.299 nan 8.150 nan 0.000 0.449 244 M N -1.308 118.295 119.600 0.006 0.000 2.628 244 M HA 0.035 4.509 4.480 -0.011 0.000 0.232 244 M C 0.889 177.194 176.300 0.009 0.000 1.128 244 M CA 0.138 55.432 55.300 -0.010 0.000 1.040 244 M CB -0.009 32.576 32.600 -0.026 0.000 1.608 244 M HN 0.510 nan 8.290 nan 0.000 0.507 245 C N -1.758 117.490 119.300 -0.087 0.000 3.449 245 C HA 0.060 4.514 4.460 -0.011 0.000 0.404 245 C C 2.598 177.459 174.990 -0.215 0.000 1.383 245 C CA 0.376 59.190 59.018 -0.341 0.000 1.936 245 C CB -0.564 26.656 27.740 -0.867 0.000 2.738 245 C HN 0.595 nan 8.230 nan 0.000 0.663 246 T N 0.293 114.796 114.554 -0.084 0.000 3.077 246 T HA -0.203 4.141 4.350 -0.011 0.000 0.269 246 T C 1.423 176.107 174.700 -0.027 0.000 1.146 246 T CA 1.893 63.946 62.100 -0.077 0.000 1.091 246 T CB -0.698 68.154 68.868 -0.027 0.000 0.892 246 T HN 0.808 nan 8.240 nan 0.000 0.533 247 H N -0.759 118.270 119.070 -0.068 0.000 2.486 247 H HA 0.165 4.715 4.556 -0.011 0.000 0.287 247 H C 2.125 177.451 175.328 -0.003 0.000 1.010 247 H CA 0.493 56.525 56.048 -0.027 0.000 1.324 247 H CB -1.236 28.519 29.762 -0.012 0.000 1.446 247 H HN 0.401 nan 8.280 nan 0.000 0.537 248 C N 1.756 120.588 119.300 -0.780 0.000 2.385 248 C HA -0.204 4.250 4.460 -0.011 0.000 0.275 248 C C 2.745 177.653 174.990 -0.137 0.000 1.199 248 C CA 1.847 60.598 59.018 -0.445 0.000 1.782 248 C CB -0.971 26.586 27.740 -0.306 0.000 2.068 248 C HN 0.722 nan 8.230 nan 0.000 0.471 249 E N 0.121 120.247 120.200 -0.123 0.000 2.118 249 E HA -0.229 4.115 4.350 -0.011 0.000 0.195 249 E C 2.081 178.677 176.600 -0.008 0.000 0.992 249 E CA 1.100 57.467 56.400 -0.055 0.000 0.804 249 E CB -0.215 29.434 29.700 -0.086 0.000 0.741 249 E HN 0.715 nan 8.360 nan 0.000 0.458 250 L N 0.110 121.332 121.223 -0.001 0.000 2.095 250 L HA -0.081 4.253 4.340 -0.011 0.000 0.204 250 L C 2.401 179.302 176.870 0.051 0.000 1.080 250 L CA 0.588 55.445 54.840 0.029 0.000 0.759 250 L CB -0.163 41.919 42.059 0.039 0.000 0.914 250 L HN 0.267 nan 8.230 nan 0.000 0.439 251 L N 0.468 121.732 121.223 0.069 0.000 2.042 251 L HA -0.173 4.161 4.340 -0.011 0.000 0.210 251 L C 2.066 178.997 176.870 0.102 0.000 1.076 251 L CA 1.791 56.694 54.840 0.105 0.000 0.749 251 L CB -0.451 41.706 42.059 0.163 0.000 0.893 251 L HN 0.183 nan 8.230 nan 0.000 0.432 252 R N 0.293 120.850 120.500 0.095 0.000 2.586 252 R HA 0.112 4.446 4.340 -0.011 0.000 0.306 252 R C -0.612 175.740 176.300 0.088 0.000 1.079 252 R CA 0.053 56.226 56.100 0.122 0.000 1.083 252 R CB -0.388 30.022 30.300 0.182 0.000 1.306 252 R HN 0.310 nan 8.270 nan 0.000 0.567 253 D N 1.179 121.615 120.400 0.059 0.000 2.890 253 D HA -0.197 4.437 4.640 -0.011 0.000 0.226 253 D C 1.074 177.395 176.300 0.036 0.000 1.207 253 D CA 1.551 55.573 54.000 0.036 0.000 0.764 253 D CB -1.000 39.812 40.800 0.020 0.000 0.948 253 D HN 0.668 nan 8.370 nan 0.000 0.404 254 G N 1.194 110.020 108.800 0.043 0.000 2.284 254 G HA2 -0.353 3.600 3.960 -0.011 0.000 0.247 254 G HA3 -0.353 3.600 3.960 -0.011 0.000 0.247 254 G C 0.268 175.235 174.900 0.113 0.000 1.012 254 G CA 0.326 45.460 45.100 0.057 0.000 0.618 254 G HN 0.592 nan 8.290 nan 0.000 0.521 255 D N 1.966 122.454 120.400 0.147 0.000 2.713 255 D HA 0.507 5.141 4.640 -0.011 0.000 0.229 255 D C 1.339 177.778 176.300 0.231 0.000 1.136 255 D CA 0.886 55.049 54.000 0.271 0.000 1.010 255 D CB -0.533 40.478 40.800 0.350 0.000 1.084 255 D HN 0.544 nan 8.370 nan 0.000 0.495 256 G N 0.816 109.695 108.800 0.131 0.000 2.516 256 G HA2 0.162 4.116 3.960 -0.011 0.000 0.276 256 G HA3 0.162 4.116 3.960 -0.011 0.000 0.276 256 G C -0.816 174.034 174.900 -0.083 0.000 1.390 256 G CA -0.496 44.567 45.100 -0.062 0.000 1.050 256 G HN 0.394 nan 8.290 nan 0.000 0.519 257 Y N -0.913 119.101 120.300 -0.477 0.000 2.361 257 Y HA 0.591 5.134 4.550 -0.011 0.000 0.332 257 Y C -0.825 174.347 175.900 -1.213 0.000 1.101 257 Y CA -0.468 57.271 58.100 -0.602 0.000 1.137 257 Y CB 1.325 39.501 38.460 -0.474 0.000 1.207 257 Y HN 0.374 nan 8.280 nan 0.000 0.463 258 Y N 1.604 120.762 120.300 -1.902 0.000 2.602 258 Y HA 0.577 5.121 4.550 -0.010 0.000 0.342 258 Y C 0.153 175.248 175.900 -1.341 0.000 1.029 258 Y CA -1.234 55.921 58.100 -1.575 0.000 1.080 258 Y CB 1.775 39.192 38.460 -1.739 0.000 1.284 258 Y HN 0.628 nan 8.280 nan 0.000 0.485 259 A N 1.822 124.327 122.820 -0.526 0.000 2.916 259 A HA 0.068 4.381 4.320 -0.011 0.000 0.254 259 A C 0.813 178.410 177.584 0.022 0.000 1.544 259 A CA -0.453 51.541 52.037 -0.072 0.000 1.224 259 A CB -1.108 18.059 19.000 0.279 0.000 1.012 259 A HN 0.874 nan 8.150 nan 0.000 0.636 260 W N 0.445 121.783 121.300 0.062 0.000 2.285 260 W HA -0.221 4.432 4.660 -0.012 0.000 0.333 260 W C 1.007 177.521 176.519 -0.008 0.000 1.290 260 W CA 1.893 59.241 57.345 0.005 0.000 1.234 260 W CB -1.039 28.407 29.460 -0.024 0.000 1.154 260 W HN 0.509 nan 8.180 nan 0.000 0.463 261 D N -0.402 120.199 120.400 0.334 0.000 2.224 261 D HA -0.024 4.610 4.640 -0.011 0.000 0.205 261 D C 2.213 178.579 176.300 0.110 0.000 0.965 261 D CA 1.523 55.624 54.000 0.169 0.000 0.852 261 D CB -0.746 40.141 40.800 0.145 0.000 0.947 261 D HN 0.052 nan 8.370 nan 0.000 0.494 262 A N 0.965 123.916 122.820 0.219 0.000 1.898 262 A HA -0.079 4.234 4.320 -0.011 0.000 0.216 262 A C 2.233 179.849 177.584 0.052 0.000 1.181 262 A CA 0.611 52.814 52.037 0.277 0.000 0.620 262 A CB -0.734 18.650 19.000 0.641 0.000 0.819 262 A HN 0.211 nan 8.150 nan 0.000 0.442 263 L N -0.378 120.630 121.223 -0.358 0.000 2.017 263 L HA -0.175 4.159 4.340 -0.011 0.000 0.208 263 L C 2.701 179.156 176.870 -0.691 0.000 1.073 263 L CA 2.204 56.543 54.840 -0.834 0.000 0.745 263 L CB -0.723 40.906 42.059 -0.716 0.000 0.894 263 L HN 0.423 nan 8.230 nan 0.000 0.432 264 T N -0.039 114.134 114.554 -0.635 0.000 2.684 264 T HA -0.219 4.125 4.350 -0.011 0.000 0.267 264 T C 1.836 176.336 174.700 -0.333 0.000 1.036 264 T CA 1.473 63.127 62.100 -0.743 0.000 1.148 264 T CB -0.322 68.388 68.868 -0.264 0.000 0.863 264 T HN 0.526 nan 8.240 nan 0.000 0.436 265 A N 1.278 124.019 122.820 -0.132 0.000 1.930 265 A HA 0.260 4.574 4.320 -0.011 0.000 0.217 265 A C 2.658 180.265 177.584 0.038 0.000 1.175 265 A CA 1.651 53.681 52.037 -0.010 0.000 0.627 265 A CB -1.046 17.969 19.000 0.025 0.000 0.815 265 A HN 0.505 nan 8.150 nan 0.000 0.443 266 A N -1.261 121.595 122.820 0.060 0.000 1.908 266 A HA -0.185 4.129 4.320 -0.011 0.000 0.218 266 A C 2.124 179.799 177.584 0.152 0.000 1.181 266 A CA 1.703 53.839 52.037 0.165 0.000 0.627 266 A CB -0.888 18.326 19.000 0.357 0.000 0.818 266 A HN 0.758 nan 8.150 nan 0.000 0.445 267 Y N 0.438 120.723 120.300 -0.025 0.000 2.256 267 Y HA -0.176 4.365 4.550 -0.014 0.000 0.288 267 Y C 2.251 178.199 175.900 0.080 0.000 1.155 267 Y CA 1.840 59.983 58.100 0.071 0.000 1.203 267 Y CB -0.138 38.371 38.460 0.082 0.000 0.980 267 Y HN 0.081 nan 8.280 nan 0.000 0.530 268 V N -1.113 118.898 119.914 0.161 0.000 2.358 268 V HA -0.285 3.829 4.120 -0.011 0.000 0.246 268 V C 2.277 178.372 176.094 0.001 0.000 1.047 268 V CA 1.612 63.965 62.300 0.088 0.000 1.035 268 V CB -0.664 31.214 31.823 0.091 0.000 0.658 268 V HN 0.334 nan 8.190 nan 0.000 0.452 269 V N -0.590 119.337 119.914 0.022 0.000 2.295 269 V HA -0.118 3.996 4.120 -0.011 0.000 0.246 269 V C 0.870 176.967 176.094 0.004 0.000 1.049 269 V CA 1.899 64.209 62.300 0.017 0.000 1.024 269 V CB -0.199 31.647 31.823 0.038 0.000 0.648 269 V HN 0.617 nan 8.190 nan 0.000 0.447 270 D N -1.384 119.022 120.400 0.010 0.000 2.613 270 D HA 0.154 4.787 4.640 -0.011 0.000 0.230 270 D C 0.856 177.076 176.300 -0.133 0.000 1.365 270 D CA -0.340 53.664 54.000 0.007 0.000 0.976 270 D CB 1.600 42.529 40.800 0.215 0.000 1.415 270 D HN 0.428 nan 8.370 nan 0.000 0.589 271 Q N 2.504 122.076 119.800 -0.380 0.000 2.515 271 Q HA -0.148 4.186 4.340 -0.011 0.000 0.215 271 Q C 1.275 177.136 176.000 -0.231 0.000 0.983 271 Q CA 0.836 56.226 55.803 -0.687 0.000 0.905 271 Q CB 0.103 28.484 28.738 -0.596 0.000 0.961 271 Q HN 0.291 nan 8.270 nan 0.000 0.503 272 K N 1.122 121.423 120.400 -0.165 0.000 2.442 272 K HA -0.087 4.227 4.320 -0.011 0.000 0.198 272 K C 1.556 178.050 176.600 -0.178 0.000 1.044 272 K CA 0.677 56.818 56.287 -0.243 0.000 0.948 272 K CB 0.055 32.243 32.500 -0.521 0.000 0.762 272 K HN 0.166 nan 8.250 nan 0.000 0.472 273 V N 0.866 120.831 119.914 0.085 0.000 2.380 273 V HA -0.169 3.945 4.120 -0.011 0.000 0.251 273 V C 0.981 177.275 176.094 0.335 0.000 1.063 273 V CA 1.626 64.128 62.300 0.337 0.000 1.055 273 V CB -0.445 31.663 31.823 0.474 0.000 0.657 273 V HN 0.531 nan 8.190 nan 0.000 0.455 274 A N -1.278 121.776 122.820 0.389 0.000 2.599 274 A HA 0.585 4.899 4.320 -0.011 0.000 0.294 274 A C -0.875 176.847 177.584 0.229 0.000 1.055 274 A CA -0.729 51.474 52.037 0.276 0.000 0.683 274 A CB 0.823 19.975 19.000 0.253 0.000 1.278 274 A HN 0.297 nan 8.150 nan 0.000 0.412 275 N N -1.003 117.754 118.700 0.095 0.000 2.476 275 N HA 0.652 5.386 4.740 -0.011 0.000 0.275 275 N C -0.423 175.100 175.510 0.020 0.000 1.190 275 N CA -0.323 52.770 53.050 0.071 0.000 0.977 275 N CB 1.871 40.380 38.487 0.037 0.000 1.200 275 N HN 0.843 nan 8.380 nan 0.000 0.515 276 V N -2.250 117.693 119.914 0.048 0.000 2.823 276 V HA 0.602 4.716 4.120 -0.011 0.000 0.312 276 V C -1.388 174.770 176.094 0.107 0.000 1.072 276 V CA -0.902 61.430 62.300 0.052 0.000 0.937 276 V CB 2.150 34.054 31.823 0.134 0.000 1.013 276 V HN 0.485 nan 8.190 nan 0.000 0.430 277 D N 3.834 124.269 120.400 0.058 0.000 2.375 277 D HA 0.495 5.128 4.640 -0.011 0.000 0.247 277 D C -2.883 173.392 176.300 -0.042 0.000 1.061 277 D CA -1.165 52.852 54.000 0.028 0.000 0.834 277 D CB 2.685 43.470 40.800 -0.025 0.000 1.247 277 D HN 0.535 nan 8.370 nan 0.000 0.489 278 P HA 0.188 nan 4.420 nan 0.000 0.276 278 P C -0.655 176.509 177.300 -0.227 0.000 1.235 278 P CA -0.314 62.567 63.100 -0.366 0.000 0.772 278 P CB 1.229 32.741 31.700 -0.313 0.000 0.871 279 V N 5.082 124.850 119.914 -0.243 0.000 2.851 279 V HA 0.283 4.397 4.120 -0.011 0.000 0.307 279 V C -2.607 173.423 176.094 -0.107 0.000 1.129 279 V CA -1.963 60.247 62.300 -0.149 0.000 0.932 279 V CB 2.564 34.304 31.823 -0.138 0.000 1.024 279 V HN 0.375 nan 8.190 nan 0.000 0.426 280 P HA 0.318 nan 4.420 nan 0.000 0.277 280 P C -0.749 176.499 177.300 -0.087 0.000 1.354 280 P CA -0.038 63.081 63.100 0.031 0.000 0.891 280 P CB 0.056 31.736 31.700 -0.034 0.000 1.058 281 I N 3.789 124.377 120.570 0.030 0.000 2.312 281 I HA 0.316 4.480 4.170 -0.011 0.000 0.290 281 I C 0.609 176.699 176.117 -0.045 0.000 1.008 281 I CA -0.105 61.114 61.300 -0.135 0.000 1.226 281 I CB 1.043 38.830 38.000 -0.356 0.000 1.371 281 I HN 0.238 nan 8.210 nan 0.000 0.468 282 D N 5.341 125.623 120.400 -0.196 0.000 2.449 282 D HA 0.677 5.311 4.640 -0.011 0.000 0.250 282 D C -1.060 175.195 176.300 -0.076 0.000 1.050 282 D CA -0.342 53.602 54.000 -0.093 0.000 1.024 282 D CB 2.539 43.192 40.800 -0.244 0.000 1.218 282 D HN 0.125 nan 8.370 nan 0.000 0.566 283 V N 0.922 120.842 119.914 0.009 0.000 2.760 283 V HA 0.326 4.440 4.120 -0.011 0.000 0.309 283 V C -0.276 175.823 176.094 0.008 0.000 1.077 283 V CA -0.987 61.321 62.300 0.013 0.000 0.910 283 V CB 1.964 33.849 31.823 0.104 0.000 1.008 283 V HN 0.377 nan 8.190 nan 0.000 0.424 284 V N 5.029 124.936 119.914 -0.011 0.000 2.427 284 V HA 0.141 4.254 4.120 -0.011 0.000 0.268 284 V C 0.989 177.081 176.094 -0.002 0.000 1.046 284 V CA 0.349 62.641 62.300 -0.013 0.000 0.970 284 V CB 1.296 33.104 31.823 -0.026 0.000 1.001 284 V HN 0.864 nan 8.190 nan 0.000 0.476 285 V N 0.403 120.315 119.914 -0.003 0.000 3.660 285 V HA 0.279 4.392 4.120 -0.011 0.000 0.276 285 V C 0.547 176.625 176.094 -0.025 0.000 1.317 285 V CA -0.002 62.291 62.300 -0.012 0.000 1.097 285 V CB -0.078 31.744 31.823 -0.002 0.000 0.863 285 V HN 0.707 nan 8.190 nan 0.000 0.438 286 D N 2.273 122.661 120.400 -0.020 0.000 2.382 286 D HA 0.186 4.820 4.640 -0.011 0.000 0.245 286 D C 0.100 176.386 176.300 -0.024 0.000 1.120 286 D CA -0.145 53.841 54.000 -0.023 0.000 0.890 286 D CB 1.033 41.822 40.800 -0.019 0.000 1.201 286 D HN 0.165 nan 8.370 nan 0.000 0.433 287 K N 2.825 123.208 120.400 -0.027 0.000 2.408 287 K HA 0.039 4.352 4.320 -0.011 0.000 0.231 287 K C 0.366 176.958 176.600 -0.014 0.000 1.261 287 K CA 0.051 56.324 56.287 -0.025 0.000 1.193 287 K CB -0.133 32.349 32.500 -0.029 0.000 1.431 287 K HN 0.329 nan 8.250 nan 0.000 0.243 288 Q N -0.402 119.392 119.800 -0.010 0.000 2.418 288 Q HA 0.315 4.649 4.340 -0.011 0.000 0.276 288 Q C -1.697 174.297 176.000 -0.009 0.000 1.081 288 Q CA -2.091 53.705 55.803 -0.012 0.000 0.864 288 Q CB 0.565 29.293 28.738 -0.017 0.000 1.384 288 Q HN -0.065 nan 8.270 nan 0.000 0.467 289 P HA -0.109 nan 4.420 nan 0.000 0.221 289 P C 0.459 177.733 177.300 -0.044 0.000 1.145 289 P CA 1.216 64.300 63.100 -0.026 0.000 0.795 289 P CB 0.250 31.935 31.700 -0.025 0.000 0.775 290 N N -0.763 117.915 118.700 -0.037 0.000 2.273 290 N HA -0.016 4.718 4.740 -0.011 0.000 0.231 290 N C 0.011 175.505 175.510 -0.028 0.000 1.134 290 N CA -0.142 52.877 53.050 -0.051 0.000 0.856 290 N CB -0.645 37.812 38.487 -0.049 0.000 1.068 290 N HN 0.169 nan 8.380 nan 0.000 0.510 291 E N 0.524 120.731 120.200 0.011 0.000 2.558 291 E HA 0.214 4.557 4.350 -0.011 0.000 0.255 291 E C 0.714 177.377 176.600 0.104 0.000 0.968 291 E CA 1.050 57.477 56.400 0.046 0.000 0.939 291 E CB -0.154 29.587 29.700 0.067 0.000 0.921 291 E HN 0.462 nan 8.360 nan 0.000 0.477 292 G N 2.435 111.267 108.800 0.053 0.000 2.175 292 G HA2 -0.282 3.672 3.960 -0.011 0.000 0.244 292 G HA3 -0.282 3.672 3.960 -0.011 0.000 0.244 292 G C 0.249 175.153 174.900 0.006 0.000 0.982 292 G CA -0.001 45.140 45.100 0.069 0.000 0.641 292 G HN 0.902 nan 8.290 nan 0.000 0.527 293 A N 0.632 123.434 122.820 -0.031 0.000 2.425 293 A HA 0.673 4.986 4.320 -0.011 0.000 0.249 293 A C 0.876 178.412 177.584 -0.081 0.000 1.084 293 A CA 1.157 53.152 52.037 -0.070 0.000 0.781 293 A CB 0.247 19.202 19.000 -0.075 0.000 1.019 293 A HN 1.704 nan 8.150 nan 0.000 0.490 294 T N -0.169 114.314 114.554 -0.118 0.000 2.749 294 T HA 0.577 4.921 4.350 -0.011 0.000 0.287 294 T C -0.240 174.358 174.700 -0.171 0.000 0.970 294 T CA -0.155 61.836 62.100 -0.182 0.000 0.980 294 T CB 0.424 69.134 68.868 -0.265 0.000 0.924 294 T HN 1.700 nan 8.240 nan 0.000 0.456 295 V N 1.012 120.821 119.914 -0.175 0.000 2.789 295 V HA 0.715 4.829 4.120 -0.011 0.000 0.311 295 V C -0.298 175.683 176.094 -0.189 0.000 1.073 295 V CA -1.669 60.536 62.300 -0.158 0.000 0.921 295 V CB 1.617 33.363 31.823 -0.128 0.000 1.009 295 V HN 0.906 nan 8.190 nan 0.000 0.426 296 R N 1.630 122.029 120.500 -0.169 0.000 2.590 296 R HA 0.534 4.868 4.340 -0.011 0.000 0.274 296 R C 0.211 176.386 176.300 -0.208 0.000 1.061 296 R CA 0.390 56.382 56.100 -0.180 0.000 1.081 296 R CB 0.814 31.032 30.300 -0.136 0.000 0.984 296 R HN 0.953 nan 8.270 nan 0.000 0.448 297 T N 0.190 114.574 114.554 -0.284 0.000 2.887 297 T HA 0.203 4.546 4.350 -0.011 0.000 0.288 297 T C -0.121 174.442 174.700 -0.228 0.000 1.021 297 T CA -0.901 61.011 62.100 -0.315 0.000 1.000 297 T CB 1.262 69.786 68.868 -0.574 0.000 1.034 297 T HN 0.544 nan 8.240 nan 0.000 0.467 298 D N 2.158 122.465 120.400 -0.155 0.000 2.350 298 D HA 0.319 4.952 4.640 -0.011 0.000 0.213 298 D C 0.948 177.212 176.300 -0.060 0.000 1.031 298 D CA 0.110 54.056 54.000 -0.091 0.000 0.861 298 D CB 0.021 40.781 40.800 -0.067 0.000 0.926 298 D HN 0.762 nan 8.370 nan 0.000 0.520 299 A N 1.026 123.798 122.820 -0.079 0.000 2.584 299 A HA 0.341 4.655 4.320 -0.011 0.000 0.239 299 A C 0.815 178.437 177.584 0.062 0.000 1.043 299 A CA 0.419 52.456 52.037 0.000 0.000 0.756 299 A CB -0.405 18.613 19.000 0.030 0.000 0.963 299 A HN 0.299 nan 8.150 nan 0.000 0.511 300 E N 1.855 122.087 120.200 0.054 0.000 2.392 300 E HA 0.362 4.706 4.350 -0.011 0.000 0.264 300 E C 0.573 177.222 176.600 0.081 0.000 1.024 300 E CA 0.140 56.573 56.400 0.055 0.000 0.903 300 E CB -0.354 29.365 29.700 0.032 0.000 0.963 300 E HN 1.028 nan 8.360 nan 0.000 0.432 301 N N -1.779 116.962 118.700 0.068 0.000 2.863 301 N HA -0.210 4.524 4.740 -0.011 0.000 0.245 301 N C -0.491 175.057 175.510 0.063 0.000 1.001 301 N CA 1.177 54.258 53.050 0.052 0.000 0.901 301 N CB -2.270 36.236 38.487 0.031 0.000 1.124 301 N HN 0.723 nan 8.380 nan 0.000 0.582 302 Y N 1.819 122.115 120.300 -0.007 0.000 2.544 302 Y HA 0.224 4.769 4.550 -0.009 0.000 0.330 302 Y C -1.689 174.206 175.900 -0.008 0.000 1.136 302 Y CA -1.543 56.554 58.100 -0.005 0.000 1.417 302 Y CB 0.519 38.971 38.460 -0.013 0.000 1.229 302 Y HN 0.003 nan 8.280 nan 0.000 0.532 303 P HA 0.004 nan 4.420 nan 0.000 0.265 303 P C -0.841 176.446 177.300 -0.022 0.000 1.187 303 P CA 0.319 63.313 63.100 -0.177 0.000 0.766 303 P CB 0.454 32.002 31.700 -0.255 0.000 0.820 304 L N 2.092 123.293 121.223 -0.038 0.000 2.379 304 L HA 0.448 4.781 4.340 -0.011 0.000 0.269 304 L C 0.672 177.431 176.870 -0.184 0.000 1.084 304 L CA -0.115 54.650 54.840 -0.125 0.000 0.802 304 L CB 1.035 42.934 42.059 -0.267 0.000 1.175 304 L HN 0.306 nan 8.230 nan 0.000 0.448 305 T N 1.271 115.680 114.554 -0.242 0.000 2.861 305 T HA 0.471 4.815 4.350 -0.011 0.000 0.287 305 T C -0.686 173.794 174.700 -0.368 0.000 1.003 305 T CA -0.337 61.680 62.100 -0.138 0.000 0.977 305 T CB 0.821 69.762 68.868 0.121 0.000 0.996 305 T HN 0.096 nan 8.240 nan 0.000 0.448 306 F N 2.726 122.696 119.950 0.033 0.000 2.377 306 F HA 0.355 4.882 4.527 0.000 0.000 0.360 306 F C 0.492 176.235 175.800 -0.095 0.000 1.147 306 F CA -0.885 57.100 58.000 -0.026 0.000 1.170 306 F CB 0.145 39.134 39.000 -0.019 0.000 1.339 306 F HN 0.166 nan 8.300 nan 0.000 0.552 307 V N 3.486 123.371 119.914 -0.049 0.000 2.555 307 V HA 0.418 4.532 4.120 -0.011 0.000 0.286 307 V C 0.729 176.690 176.094 -0.221 0.000 1.044 307 V CA -1.038 61.181 62.300 -0.135 0.000 1.026 307 V CB 0.537 32.281 31.823 -0.130 0.000 0.981 307 V HN 0.808 nan 8.190 nan 0.000 0.480 308 A N 6.251 128.794 122.820 -0.462 0.000 2.462 308 A HA 0.585 4.899 4.320 -0.011 0.000 0.243 308 A C 0.447 177.834 177.584 -0.328 0.000 1.076 308 A CA -0.184 51.479 52.037 -0.623 0.000 0.773 308 A CB 0.137 18.209 19.000 -1.547 0.000 1.010 308 A HN 1.057 nan 8.150 nan 0.000 0.493 309 R N 0.507 120.889 120.500 -0.197 0.000 2.698 309 R HA 0.629 4.963 4.340 -0.011 0.000 0.275 309 R C 0.008 176.284 176.300 -0.039 0.000 1.001 309 R CA -0.077 55.965 56.100 -0.097 0.000 0.896 309 R CB 0.372 30.635 30.300 -0.062 0.000 1.218 309 R HN 1.702 nan 8.270 nan 0.000 0.462 310 N N 0.907 119.598 118.700 -0.015 0.000 2.652 310 N HA -0.119 4.615 4.740 -0.011 0.000 0.281 310 N C -2.459 173.080 175.510 0.049 0.000 1.084 310 N CA 0.751 53.811 53.050 0.017 0.000 0.775 310 N CB -1.551 36.945 38.487 0.014 0.000 0.923 310 N HN 0.609 nan 8.380 nan 0.000 0.558 311 P HA 0.239 nan 4.420 nan 0.000 0.272 311 P C -0.197 177.189 177.300 0.144 0.000 1.223 311 P CA -0.154 63.033 63.100 0.146 0.000 0.784 311 P CB 0.645 32.450 31.700 0.176 0.000 0.923 312 E N 1.587 121.900 120.200 0.187 0.000 1.856 312 E HA 0.151 4.495 4.350 -0.011 0.000 0.263 312 E C 1.166 177.939 176.600 0.288 0.000 1.137 312 E CA -0.170 56.348 56.400 0.197 0.000 1.007 312 E CB 0.078 29.872 29.700 0.157 0.000 1.117 312 E HN 0.377 nan 8.360 nan 0.000 0.438 313 A N 3.380 126.328 122.820 0.214 0.000 1.849 313 A HA -0.329 3.985 4.320 -0.011 0.000 0.217 313 A C 2.288 179.995 177.584 0.206 0.000 1.202 313 A CA 2.485 54.657 52.037 0.224 0.000 0.629 313 A CB -0.671 18.409 19.000 0.133 0.000 0.834 313 A HN 0.569 nan 8.150 nan 0.000 0.447 314 E N -1.354 118.931 120.200 0.141 0.000 2.130 314 E HA -0.245 4.099 4.350 -0.011 0.000 0.196 314 E C 1.889 178.560 176.600 0.118 0.000 0.998 314 E CA 1.691 58.143 56.400 0.088 0.000 0.806 314 E CB -0.991 28.759 29.700 0.084 0.000 0.738 314 E HN 0.764 nan 8.360 nan 0.000 0.459 315 F N 0.206 120.196 119.950 0.067 0.000 2.102 315 F HA -0.038 4.483 4.527 -0.010 0.000 0.298 315 F C 2.164 178.022 175.800 0.097 0.000 1.105 315 F CA 2.037 60.081 58.000 0.073 0.000 1.239 315 F CB -0.460 38.596 39.000 0.093 0.000 0.991 315 F HN 0.271 nan 8.300 nan 0.000 0.474 316 F N 0.943 120.947 119.950 0.090 0.000 2.102 316 F HA -0.190 4.330 4.527 -0.011 0.000 0.298 316 F C 1.867 177.627 175.800 -0.067 0.000 1.105 316 F CA 1.840 59.841 58.000 0.001 0.000 1.239 316 F CB -0.940 38.118 39.000 0.096 0.000 0.991 316 F HN -0.005 nan 8.300 nan 0.000 0.474 317 L N 0.106 121.058 121.223 -0.453 0.000 2.079 317 L HA -0.223 4.111 4.340 -0.011 0.000 0.210 317 L C 2.126 178.821 176.870 -0.292 0.000 1.081 317 L CA 1.531 55.997 54.840 -0.623 0.000 0.752 317 L CB -0.880 40.843 42.059 -0.559 0.000 0.896 317 L HN 0.137 nan 8.230 nan 0.000 0.433 318 D N -0.523 119.739 120.400 -0.230 0.000 2.194 318 D HA -0.161 4.473 4.640 -0.011 0.000 0.204 318 D C 2.164 178.312 176.300 -0.253 0.000 0.964 318 D CA 0.913 54.801 54.000 -0.187 0.000 0.846 318 D CB 0.008 40.713 40.800 -0.159 0.000 0.962 318 D HN 0.295 nan 8.370 nan 0.000 0.490 319 M N 0.288 119.669 119.600 -0.365 0.000 2.117 319 M HA -0.175 4.298 4.480 -0.011 0.000 0.262 319 M C 1.992 178.166 176.300 -0.210 0.000 1.065 319 M CA 1.152 56.253 55.300 -0.332 0.000 1.114 319 M CB 0.041 32.421 32.600 -0.366 0.000 1.361 319 M HN 0.010 nan 8.290 nan 0.000 0.408 320 L N 0.852 121.939 121.223 -0.227 0.000 2.056 320 L HA -0.132 4.202 4.340 -0.011 0.000 0.207 320 L C 2.055 178.923 176.870 -0.005 0.000 1.078 320 L CA 1.746 56.535 54.840 -0.084 0.000 0.749 320 L CB -0.806 41.212 42.059 -0.067 0.000 0.901 320 L HN 0.361 nan 8.230 nan 0.000 0.433 321 L N -0.766 120.411 121.223 -0.077 0.000 2.046 321 L HA -0.221 4.112 4.340 -0.011 0.000 0.208 321 L C 2.833 179.567 176.870 -0.228 0.000 1.077 321 L CA 1.586 56.270 54.840 -0.259 0.000 0.747 321 L CB -0.406 41.449 42.059 -0.340 0.000 0.896 321 L HN 0.330 nan 8.230 nan 0.000 0.432 322 R N -0.497 119.885 120.500 -0.198 0.000 2.066 322 R HA -0.133 4.200 4.340 -0.011 0.000 0.232 322 R C 2.384 178.568 176.300 -0.194 0.000 1.131 322 R CA 1.716 57.692 56.100 -0.206 0.000 0.955 322 R CB -0.087 30.107 30.300 -0.176 0.000 0.851 322 R HN 0.208 nan 8.270 nan 0.000 0.432 323 S N 0.670 116.285 115.700 -0.142 0.000 2.383 323 S HA -0.129 4.335 4.470 -0.011 0.000 0.229 323 S C 1.874 176.410 174.600 -0.105 0.000 1.030 323 S CA 1.145 59.281 58.200 -0.107 0.000 1.002 323 S CB -0.184 62.974 63.200 -0.071 0.000 0.829 323 S HN 0.555 nan 8.310 nan 0.000 0.467 324 A N 1.129 123.899 122.820 -0.084 0.000 2.259 324 A HA -0.000 4.314 4.320 -0.011 0.000 0.212 324 A C 1.833 179.318 177.584 -0.165 0.000 1.178 324 A CA 0.741 52.753 52.037 -0.041 0.000 0.734 324 A CB -0.271 18.821 19.000 0.152 0.000 0.774 324 A HN 0.391 nan 8.150 nan 0.000 0.481 325 R N -1.040 119.245 120.500 -0.360 0.000 2.427 325 R HA 0.291 4.625 4.340 -0.011 0.000 0.262 325 R C 1.822 177.867 176.300 -0.425 0.000 0.943 325 R CA 0.486 56.088 56.100 -0.829 0.000 1.081 325 R CB 0.051 29.683 30.300 -1.113 0.000 1.166 325 R HN 0.436 nan 8.270 nan 0.000 0.534 326 A N 0.976 123.696 122.820 -0.166 0.000 1.972 326 A HA -0.119 4.195 4.320 -0.011 0.000 0.219 326 A C 1.198 178.809 177.584 0.045 0.000 1.169 326 A CA 1.343 53.348 52.037 -0.053 0.000 0.635 326 A CB -0.333 18.646 19.000 -0.035 0.000 0.810 326 A HN 0.591 nan 8.150 nan 0.000 0.446 327 C N 0.000 119.368 119.300 0.113 0.000 2.653 327 C HA 0.000 4.454 4.460 -0.011 0.000 0.325 327 C CA 0.000 59.128 59.018 0.183 0.000 1.963 327 C CB 0.000 27.786 27.740 0.076 0.000 2.134 327 C HN 0.000 nan 8.230 nan 0.000 0.568