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 2f8m_1_A DATA FIRST_RESID -3 DATA SEQUENCE HHHHMDSLKK IVAYKAVDEY VQSNMTIGLG TGSTVFYVLE RIDNLLKSGK DATA SEQUENCE LKDVVCIPTS IDTELKARKL GIPLTTLEKH SNIDITIDGT DEIDLNLNLI DATA SEQUENCE KGRGGALVRE KLVASSSSLL IIIGDESKLC TNGLGMTGAV PIEILTFGYE DATA SEQUENCE KIIENLLKIY TLKGCTYKIR KRNGEIFITD NKNYIVDFFF TEPIQDLLET DATA SEQUENCE CTRIKMTTGV VDHGIFVNMT NVALISKHDG TVLTLNK 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 -3 H HA 0.000 nan 4.556 nan 0.000 0.296 -3 H C 0.000 175.436 175.328 0.179 0.000 0.993 -3 H CA 0.000 56.143 56.048 0.158 0.000 1.023 -3 H CB 0.000 nan 29.762 nan 0.000 1.292 -2 H N 0.613 119.687 119.070 0.007 0.000 2.372 -2 H HA -0.055 4.501 4.556 0.000 0.000 0.301 -2 H C 1.679 176.935 175.328 -0.120 0.000 1.065 -2 H CA 2.473 58.460 56.048 -0.102 0.000 1.364 -2 H CB -0.026 29.616 29.762 -0.200 0.000 1.406 -2 H HN 0.762 nan 8.280 nan 0.000 0.521 -1 H N -0.915 117.945 119.070 -0.349 0.000 2.423 -1 H HA -0.096 4.460 4.556 0.000 0.000 0.297 -1 H C 1.975 177.291 175.328 -0.020 0.000 1.075 -1 H CA 1.510 57.402 56.048 -0.260 0.000 1.342 -1 H CB -0.349 29.267 29.762 -0.245 0.000 1.395 -1 H HN 0.552 nan 8.280 nan 0.000 0.530 0 H N 0.714 119.812 119.070 0.048 0.000 2.326 0 H HA -0.072 4.484 4.556 0.000 0.000 0.301 0 H C 2.150 177.499 175.328 0.034 0.000 1.081 0 H CA 1.348 57.423 56.048 0.045 0.000 1.334 0 H CB 0.032 29.835 29.762 0.068 0.000 1.385 0 H HN 0.024 nan 8.280 nan 0.000 0.504 1 M N 0.535 120.109 119.600 -0.043 0.000 2.159 1 M HA -0.132 4.348 4.480 0.000 0.000 0.263 1 M C 1.618 177.874 176.300 -0.073 0.000 1.063 1 M CA 1.259 56.490 55.300 -0.115 0.000 1.110 1 M CB -0.753 31.847 32.600 0.001 0.000 1.374 1 M HN 0.312 nan 8.290 nan 0.000 0.411 2 D N 0.423 120.829 120.400 0.010 0.000 2.092 2 D HA -0.098 4.542 4.640 0.000 0.000 0.193 2 D C 2.121 178.322 176.300 -0.165 0.000 0.994 2 D CA 1.551 55.571 54.000 0.033 0.000 0.828 2 D CB -0.256 40.622 40.800 0.129 0.000 0.963 2 D HN 0.240 nan 8.370 nan 0.000 0.450 3 S N 0.496 116.113 115.700 -0.138 0.000 2.365 3 S HA -0.156 4.314 4.470 0.000 0.000 0.225 3 S C 1.928 176.384 174.600 -0.240 0.000 1.039 3 S CA 0.611 58.693 58.200 -0.196 0.000 1.033 3 S CB -0.272 62.894 63.200 -0.057 0.000 0.887 3 S HN 0.119 nan 8.310 nan 0.000 0.447 4 L N 1.584 122.668 121.223 -0.232 0.000 2.046 4 L HA -0.055 4.285 4.340 0.000 0.000 0.208 4 L C 2.197 178.951 176.870 -0.195 0.000 1.077 4 L CA 1.660 56.358 54.840 -0.237 0.000 0.747 4 L CB -0.875 40.983 42.059 -0.334 0.000 0.896 4 L HN 0.233 nan 8.230 nan 0.000 0.432 5 K N -0.715 119.581 120.400 -0.174 0.000 2.026 5 K HA -0.219 4.101 4.320 0.000 0.000 0.208 5 K C 2.165 178.648 176.600 -0.196 0.000 1.048 5 K CA 1.370 57.602 56.287 -0.092 0.000 0.929 5 K CB -0.188 32.355 32.500 0.072 0.000 0.713 5 K HN 0.161 nan 8.250 nan 0.000 0.439 6 K N 1.202 121.251 120.400 -0.584 0.000 2.044 6 K HA -0.178 4.142 4.320 0.000 0.000 0.210 6 K C 2.111 178.445 176.600 -0.444 0.000 1.049 6 K CA 1.482 57.261 56.287 -0.846 0.000 0.927 6 K CB -0.178 31.664 32.500 -1.097 0.000 0.713 6 K HN 0.100 nan 8.250 nan 0.000 0.443 7 I N 0.912 121.295 120.570 -0.312 0.000 2.163 7 I HA -0.306 3.864 4.170 0.000 0.000 0.243 7 I C 2.191 178.287 176.117 -0.035 0.000 1.085 7 I CA 1.521 62.726 61.300 -0.158 0.000 1.347 7 I CB -0.135 37.790 38.000 -0.124 0.000 1.044 7 I HN 0.123 nan 8.210 nan 0.000 0.408 8 V N -1.293 118.602 119.914 -0.030 0.000 2.453 8 V HA -0.082 4.038 4.120 0.000 0.000 0.247 8 V C 2.507 178.651 176.094 0.084 0.000 1.048 8 V CA 1.356 63.671 62.300 0.024 0.000 1.049 8 V CB -1.408 30.416 31.823 0.002 0.000 0.672 8 V HN 0.343 nan 8.190 nan 0.000 0.457 9 A N -0.394 122.496 122.820 0.116 0.000 1.855 9 A HA -0.116 4.204 4.320 0.000 0.000 0.215 9 A C 2.130 179.894 177.584 0.300 0.000 1.191 9 A CA 1.832 53.996 52.037 0.212 0.000 0.613 9 A CB -0.953 18.235 19.000 0.314 0.000 0.829 9 A HN 0.524 nan 8.150 nan 0.000 0.442 10 Y N 0.260 120.586 120.300 0.044 0.000 2.165 10 Y HA -0.197 4.353 4.550 0.000 0.000 0.286 10 Y C 2.390 178.318 175.900 0.047 0.000 1.155 10 Y CA 1.432 59.555 58.100 0.039 0.000 1.164 10 Y CB -0.543 37.926 38.460 0.016 0.000 0.978 10 Y HN 0.367 nan 8.280 nan 0.000 0.513 11 K N -0.035 120.492 120.400 0.211 0.000 2.057 11 K HA -0.162 4.158 4.320 0.000 0.000 0.207 11 K C 2.275 178.994 176.600 0.199 0.000 1.049 11 K CA 1.140 57.522 56.287 0.160 0.000 0.931 11 K CB -0.214 32.364 32.500 0.130 0.000 0.714 11 K HN 0.233 nan 8.250 nan 0.000 0.440 12 A N 0.600 123.535 122.820 0.191 0.000 1.902 12 A HA -0.107 4.213 4.320 0.000 0.000 0.217 12 A C 2.207 179.923 177.584 0.220 0.000 1.181 12 A CA 1.608 53.776 52.037 0.217 0.000 0.623 12 A CB -0.530 18.510 19.000 0.067 0.000 0.818 12 A HN 0.170 nan 8.150 nan 0.000 0.443 13 V N 0.592 120.580 119.914 0.124 0.000 2.270 13 V HA -0.209 3.911 4.120 0.000 0.000 0.245 13 V C 2.167 178.292 176.094 0.052 0.000 1.043 13 V CA 2.160 64.497 62.300 0.062 0.000 1.014 13 V CB -0.863 30.949 31.823 -0.018 0.000 0.645 13 V HN 0.484 nan 8.190 nan 0.000 0.447 14 D N 0.040 120.462 120.400 0.036 0.000 2.149 14 D HA -0.166 4.474 4.640 0.000 0.000 0.198 14 D C 2.142 178.435 176.300 -0.011 0.000 0.990 14 D CA 1.435 55.438 54.000 0.006 0.000 0.839 14 D CB -0.095 40.714 40.800 0.015 0.000 0.948 14 D HN 0.586 nan 8.370 nan 0.000 0.460 15 E N -1.455 118.743 120.200 -0.003 0.000 2.364 15 E HA -0.005 4.345 4.350 0.000 0.000 0.196 15 E C 1.048 177.446 176.600 -0.337 0.000 0.990 15 E CA 0.267 56.553 56.400 -0.189 0.000 0.886 15 E CB 0.333 29.871 29.700 -0.271 0.000 0.866 15 E HN 0.382 nan 8.360 nan 0.000 0.493 16 Y N -0.496 119.805 120.300 0.002 0.000 2.512 16 Y HA 0.161 4.711 4.550 0.000 0.000 0.268 16 Y C 0.729 176.628 175.900 -0.002 0.000 1.102 16 Y CA -0.219 57.882 58.100 0.002 0.000 1.261 16 Y CB 0.927 39.391 38.460 0.006 0.000 1.250 16 Y HN -0.249 nan 8.280 nan 0.000 0.506 17 V N 2.628 122.621 119.914 0.133 0.000 2.498 17 V HA 0.246 4.366 4.120 0.000 0.000 0.279 17 V C -0.373 175.740 176.094 0.031 0.000 1.048 17 V CA -0.472 61.871 62.300 0.071 0.000 0.967 17 V CB 1.065 32.916 31.823 0.047 0.000 0.988 17 V HN 0.210 nan 8.190 nan 0.000 0.473 18 Q N 1.942 121.757 119.800 0.024 0.000 2.458 18 Q HA 0.523 4.863 4.340 0.000 0.000 0.282 18 Q C -0.503 175.500 176.000 0.004 0.000 1.106 18 Q CA -0.745 55.063 55.803 0.008 0.000 0.814 18 Q CB 2.206 30.949 28.738 0.008 0.000 1.425 18 Q HN 0.726 nan 8.270 nan 0.000 0.437 19 S N 1.142 116.840 115.700 -0.002 0.000 2.579 19 S HA 0.037 4.507 4.470 0.000 0.000 0.275 19 S C -0.052 174.548 174.600 -0.001 0.000 1.345 19 S CA -0.024 58.174 58.200 -0.004 0.000 1.031 19 S CB -0.030 63.166 63.200 -0.007 0.000 0.892 19 S HN 0.820 nan 8.310 nan 0.000 0.529 20 N N -0.860 117.840 118.700 -0.001 0.000 2.747 20 N HA -0.179 4.561 4.740 0.000 0.000 0.249 20 N C -0.755 174.758 175.510 0.005 0.000 1.107 20 N CA 0.752 53.803 53.050 0.001 0.000 0.707 20 N CB -1.380 37.107 38.487 -0.000 0.000 1.054 20 N HN 0.505 nan 8.380 nan 0.000 0.555 21 M N 0.033 119.637 119.600 0.007 0.000 2.537 21 M HA 0.312 4.792 4.480 0.000 0.000 0.324 21 M C 0.105 176.411 176.300 0.010 0.000 1.187 21 M CA -0.354 54.952 55.300 0.011 0.000 0.993 21 M CB 1.544 34.154 32.600 0.017 0.000 1.666 21 M HN -0.025 nan 8.290 nan 0.000 0.461 22 T N 3.596 118.158 114.554 0.013 0.000 2.799 22 T HA 0.562 4.912 4.350 0.000 0.000 0.286 22 T C -0.434 174.274 174.700 0.014 0.000 0.973 22 T CA -0.421 61.687 62.100 0.013 0.000 1.035 22 T CB 0.629 69.506 68.868 0.015 0.000 0.932 22 T HN 0.295 nan 8.240 nan 0.000 0.469 23 I N 2.761 123.338 120.570 0.012 0.000 2.466 23 I HA 0.404 4.574 4.170 0.000 0.000 0.289 23 I C 0.753 176.877 176.117 0.011 0.000 1.026 23 I CA -0.754 60.553 61.300 0.012 0.000 1.078 23 I CB 1.437 39.443 38.000 0.009 0.000 1.249 23 I HN 0.714 nan 8.210 nan 0.000 0.429 24 G N 6.745 115.552 108.800 0.012 0.000 2.353 24 G HA2 0.616 4.576 3.960 0.000 0.000 0.284 24 G HA3 0.616 4.576 3.960 0.000 0.000 0.284 24 G C -0.650 174.257 174.900 0.013 0.000 1.172 24 G CA -0.413 44.695 45.100 0.014 0.000 0.854 24 G HN 0.481 nan 8.290 nan 0.000 0.485 25 L N 2.789 124.020 121.223 0.014 0.000 2.305 25 L HA 0.471 4.811 4.340 0.000 0.000 0.284 25 L C 1.260 178.142 176.870 0.020 0.000 1.013 25 L CA -0.841 54.007 54.840 0.014 0.000 0.819 25 L CB 1.675 43.739 42.059 0.009 0.000 1.227 25 L HN 0.693 nan 8.230 nan 0.000 0.417 26 G N 2.181 110.992 108.800 0.018 0.000 2.481 26 G HA2 0.419 4.379 3.960 0.000 0.000 0.251 26 G HA3 0.419 4.379 3.960 0.000 0.000 0.251 26 G C -0.378 174.538 174.900 0.026 0.000 1.492 26 G CA -0.062 45.049 45.100 0.018 0.000 1.060 26 G HN 0.478 nan 8.290 nan 0.000 0.553 27 T N -1.194 113.374 114.554 0.023 0.000 2.912 27 T HA 0.679 5.029 4.350 0.000 0.000 0.299 27 T C 0.155 174.872 174.700 0.027 0.000 1.052 27 T CA 0.636 62.755 62.100 0.031 0.000 0.996 27 T CB 1.590 70.479 68.868 0.035 0.000 1.070 27 T HN 1.996 nan 8.240 nan 0.000 0.465 28 G N 1.456 110.279 108.800 0.039 0.000 2.409 28 G HA2 -0.011 3.950 3.960 0.000 0.000 0.421 28 G HA3 -0.011 3.950 3.960 0.000 0.000 0.421 28 G C 0.819 175.751 174.900 0.054 0.000 1.259 28 G CA 0.352 45.469 45.100 0.028 0.000 1.011 28 G HN 1.208 nan 8.290 nan 0.000 0.497 29 S N -1.711 114.007 115.700 0.030 0.000 2.425 29 S HA 0.029 4.499 4.470 0.000 0.000 0.225 29 S C 2.165 176.841 174.600 0.127 0.000 1.024 29 S CA 2.273 60.482 58.200 0.015 0.000 0.951 29 S CB -0.319 62.862 63.200 -0.032 0.000 0.796 29 S HN 1.080 nan 8.310 nan 0.000 0.498 30 T N 2.523 117.162 114.554 0.142 0.000 2.737 30 T HA 0.014 4.364 4.350 0.000 0.000 0.265 30 T C 1.833 176.686 174.700 0.255 0.000 1.038 30 T CA 1.457 63.688 62.100 0.217 0.000 1.144 30 T CB -0.541 68.393 68.868 0.110 0.000 0.866 30 T HN 0.281 nan 8.240 nan 0.000 0.434 31 V N 1.459 121.469 119.914 0.159 0.000 2.759 31 V HA -0.084 4.036 4.120 0.000 0.000 0.256 31 V C 1.932 178.101 176.094 0.127 0.000 1.080 31 V CA 1.084 63.461 62.300 0.127 0.000 1.101 31 V CB -0.957 30.909 31.823 0.071 0.000 0.698 31 V HN 0.447 nan 8.190 nan 0.000 0.477 32 F N 0.774 120.692 119.950 -0.054 0.000 2.111 32 F HA -0.322 4.205 4.527 0.000 0.000 0.300 32 F C 2.022 177.725 175.800 -0.161 0.000 1.088 32 F CA 2.095 59.987 58.000 -0.180 0.000 1.243 32 F CB -0.299 38.478 39.000 -0.371 0.000 0.996 32 F HN 0.254 nan 8.300 nan 0.000 0.483 33 Y N -1.135 119.253 120.300 0.147 0.000 2.490 33 Y HA 0.005 4.556 4.550 0.000 0.000 0.285 33 Y C 2.273 178.267 175.900 0.156 0.000 1.117 33 Y CA 0.810 59.011 58.100 0.167 0.000 1.262 33 Y CB -0.767 37.858 38.460 0.274 0.000 1.043 33 Y HN -0.094 nan 8.280 nan 0.000 0.553 34 V N -0.498 119.540 119.914 0.207 0.000 2.295 34 V HA -0.285 3.835 4.120 0.000 0.000 0.246 34 V C 2.129 178.210 176.094 -0.022 0.000 1.049 34 V CA 1.496 63.849 62.300 0.088 0.000 1.024 34 V CB -0.668 31.198 31.823 0.071 0.000 0.648 34 V HN 0.258 nan 8.190 nan 0.000 0.447 35 L N -0.053 121.118 121.223 -0.087 0.000 2.046 35 L HA -0.178 4.162 4.340 0.000 0.000 0.208 35 L C 2.480 179.242 176.870 -0.179 0.000 1.077 35 L CA 2.081 56.836 54.840 -0.142 0.000 0.747 35 L CB -0.890 41.053 42.059 -0.194 0.000 0.896 35 L HN 0.439 nan 8.230 nan 0.000 0.432 36 E N -0.602 119.449 120.200 -0.249 0.000 2.058 36 E HA -0.299 4.051 4.350 0.000 0.000 0.194 36 E C 2.365 178.890 176.600 -0.125 0.000 0.997 36 E CA 1.194 57.482 56.400 -0.186 0.000 0.801 36 E CB 0.053 29.689 29.700 -0.107 0.000 0.746 36 E HN 0.140 nan 8.360 nan 0.000 0.450 37 R N 0.673 121.072 120.500 -0.169 0.000 2.073 37 R HA 0.016 4.356 4.340 0.000 0.000 0.229 37 R C 2.205 178.376 176.300 -0.216 0.000 1.120 37 R CA 1.240 57.120 56.100 -0.367 0.000 0.967 37 R CB -0.562 29.375 30.300 -0.605 0.000 0.862 37 R HN 0.291 nan 8.270 nan 0.000 0.436 38 I N 0.511 120.998 120.570 -0.139 0.000 2.179 38 I HA -0.269 3.901 4.170 0.000 0.000 0.242 38 I C 1.922 177.989 176.117 -0.083 0.000 1.088 38 I CA 1.894 63.138 61.300 -0.094 0.000 1.357 38 I CB -0.450 37.512 38.000 -0.063 0.000 1.051 38 I HN 0.280 nan 8.210 nan 0.000 0.409 39 D N 1.104 121.453 120.400 -0.084 0.000 2.092 39 D HA -0.279 4.361 4.640 0.000 0.000 0.193 39 D C 1.989 178.250 176.300 -0.064 0.000 0.994 39 D CA 1.727 55.686 54.000 -0.068 0.000 0.828 39 D CB -0.298 40.459 40.800 -0.072 0.000 0.963 39 D HN 0.198 nan 8.370 nan 0.000 0.450 40 N N -0.023 118.629 118.700 -0.080 0.000 2.037 40 N HA -0.192 4.548 4.740 0.000 0.000 0.196 40 N C 2.071 177.541 175.510 -0.066 0.000 1.034 40 N CA 1.506 54.513 53.050 -0.070 0.000 0.861 40 N CB -0.319 38.110 38.487 -0.097 0.000 1.039 40 N HN 0.314 nan 8.380 nan 0.000 0.427 41 L N 0.638 121.810 121.223 -0.085 0.000 2.217 41 L HA -0.062 4.278 4.340 0.000 0.000 0.211 41 L C 2.502 179.344 176.870 -0.047 0.000 1.107 41 L CA 0.328 55.128 54.840 -0.068 0.000 0.783 41 L CB -0.253 41.760 42.059 -0.078 0.000 0.919 41 L HN 0.211 nan 8.230 nan 0.000 0.442 42 L N -0.307 120.889 121.223 -0.045 0.000 2.072 42 L HA -0.169 4.171 4.340 0.000 0.000 0.205 42 L C 2.576 179.430 176.870 -0.027 0.000 1.079 42 L CA 1.295 56.115 54.840 -0.033 0.000 0.752 42 L CB -0.227 41.813 42.059 -0.032 0.000 0.906 42 L HN 0.184 nan 8.230 nan 0.000 0.436 43 K N -0.373 120.010 120.400 -0.028 0.000 2.148 43 K HA -0.125 4.195 4.320 0.000 0.000 0.204 43 K C 2.195 178.784 176.600 -0.017 0.000 1.050 43 K CA 1.578 57.853 56.287 -0.020 0.000 0.942 43 K CB -0.096 32.392 32.500 -0.019 0.000 0.724 43 K HN 0.324 nan 8.250 nan 0.000 0.446 44 S N -0.697 114.990 115.700 -0.021 0.000 2.489 44 S HA 0.035 4.505 4.470 0.000 0.000 0.228 44 S C 1.546 176.136 174.600 -0.016 0.000 0.995 44 S CA 0.714 58.903 58.200 -0.017 0.000 0.934 44 S CB 0.130 63.318 63.200 -0.020 0.000 0.771 44 S HN 0.447 nan 8.310 nan 0.000 0.522 45 G N 0.664 109.453 108.800 -0.018 0.000 2.176 45 G HA2 -0.315 3.645 3.960 0.000 0.000 0.253 45 G HA3 -0.315 3.645 3.960 0.000 0.000 0.253 45 G C 0.976 175.866 174.900 -0.018 0.000 0.979 45 G CA 0.794 45.884 45.100 -0.016 0.000 0.641 45 G HN 1.049 nan 8.290 nan 0.000 0.530 46 K N -0.459 119.927 120.400 -0.022 0.000 2.147 46 K HA 0.566 4.886 4.320 0.000 0.000 0.205 46 K C 1.207 177.793 176.600 -0.024 0.000 1.049 46 K CA 1.567 57.840 56.287 -0.023 0.000 0.936 46 K CB -0.027 32.456 32.500 -0.029 0.000 0.722 46 K HN 0.694 nan 8.250 nan 0.000 0.446 47 L N -0.218 120.989 121.223 -0.026 0.000 2.346 47 L HA 0.661 5.001 4.340 0.000 0.000 0.274 47 L C 0.072 176.931 176.870 -0.019 0.000 1.007 47 L CA -0.884 53.943 54.840 -0.023 0.000 0.818 47 L CB 2.262 44.304 42.059 -0.028 0.000 1.284 47 L HN 0.408 nan 8.230 nan 0.000 0.424 48 K N 0.137 120.529 120.400 -0.014 0.000 2.509 48 K HA 0.442 4.762 4.320 0.000 0.000 0.266 48 K C -0.367 176.227 176.600 -0.009 0.000 0.987 48 K CA -0.534 55.745 56.287 -0.012 0.000 0.868 48 K CB 0.953 33.447 32.500 -0.011 0.000 1.421 48 K HN 0.708 nan 8.250 nan 0.000 0.444 49 D N -0.163 120.232 120.400 -0.008 0.000 2.689 49 D HA -0.120 4.520 4.640 0.000 0.000 0.237 49 D C -0.655 175.642 176.300 -0.005 0.000 1.148 49 D CA 1.045 55.041 54.000 -0.006 0.000 0.656 49 D CB -1.433 39.364 40.800 -0.005 0.000 1.050 49 D HN 0.381 nan 8.370 nan 0.000 0.426 50 V N 0.884 120.794 119.914 -0.006 0.000 2.357 50 V HA 0.469 4.589 4.120 0.000 0.000 0.284 50 V C 0.347 176.438 176.094 -0.005 0.000 1.018 50 V CA -0.737 61.560 62.300 -0.005 0.000 0.841 50 V CB 2.171 33.989 31.823 -0.009 0.000 0.991 50 V HN 0.083 nan 8.190 nan 0.000 0.437 51 V N 5.769 125.683 119.914 -0.001 0.000 2.715 51 V HA 0.677 4.797 4.120 0.000 0.000 0.310 51 V C -0.469 175.626 176.094 0.002 0.000 1.054 51 V CA -0.181 62.120 62.300 0.000 0.000 0.928 51 V CB 1.952 33.776 31.823 0.003 0.000 1.007 51 V HN 1.027 nan 8.190 nan 0.000 0.437 52 C N 5.860 125.161 119.300 0.002 0.000 2.614 52 C HA 0.657 5.117 4.460 0.000 0.000 0.320 52 C C -0.278 174.716 174.990 0.007 0.000 1.200 52 C CA -0.861 58.159 59.018 0.003 0.000 1.700 52 C CB 1.149 28.888 27.740 -0.001 0.000 2.275 52 C HN 0.758 nan 8.230 nan 0.000 0.492 53 I N 4.174 124.749 120.570 0.009 0.000 2.389 53 I HA 0.351 4.521 4.170 0.000 0.000 0.288 53 I C -2.237 173.888 176.117 0.014 0.000 0.999 53 I CA -1.604 59.703 61.300 0.012 0.000 1.129 53 I CB 1.914 39.922 38.000 0.013 0.000 1.288 53 I HN 0.411 nan 8.210 nan 0.000 0.444 54 P HA 0.180 nan 4.420 nan 0.000 0.284 54 P C 0.439 177.754 177.300 0.025 0.000 1.253 54 P CA -0.382 62.729 63.100 0.019 0.000 0.800 54 P CB 1.203 32.914 31.700 0.018 0.000 0.961 55 T N -1.843 112.730 114.554 0.032 0.000 3.107 55 T HA 0.179 4.529 4.350 0.000 0.000 0.249 55 T C 0.664 175.393 174.700 0.048 0.000 1.096 55 T CA 0.117 62.242 62.100 0.042 0.000 1.012 55 T CB -0.458 68.439 68.868 0.049 0.000 0.977 55 T HN 0.583 nan 8.240 nan 0.000 0.527 56 S N -0.971 114.756 115.700 0.045 0.000 2.625 56 S HA 0.601 5.071 4.470 0.000 0.000 0.271 56 S C 0.471 175.097 174.600 0.043 0.000 1.161 56 S CA -1.006 57.225 58.200 0.053 0.000 0.820 56 S CB 0.768 64.009 63.200 0.067 0.000 1.137 56 S HN 0.008 nan 8.310 nan 0.000 0.470 57 I N 0.945 121.543 120.570 0.046 0.000 2.353 57 I HA -0.072 4.098 4.170 0.000 0.000 0.248 57 I C 2.327 178.468 176.117 0.041 0.000 1.119 57 I CA 1.574 62.895 61.300 0.037 0.000 1.417 57 I CB -0.321 37.698 38.000 0.032 0.000 1.078 57 I HN 0.921 nan 8.210 nan 0.000 0.421 58 D N 0.252 120.684 120.400 0.053 0.000 2.116 58 D HA -0.217 4.423 4.640 0.000 0.000 0.193 58 D C 2.057 178.386 176.300 0.047 0.000 0.998 58 D CA 1.897 55.929 54.000 0.054 0.000 0.836 58 D CB 0.096 40.934 40.800 0.064 0.000 0.951 58 D HN 0.145 nan 8.370 nan 0.000 0.449 59 T N -0.480 114.101 114.554 0.044 0.000 2.857 59 T HA -0.124 4.226 4.350 0.000 0.000 0.266 59 T C 1.675 176.390 174.700 0.025 0.000 1.048 59 T CA 1.196 63.318 62.100 0.036 0.000 1.139 59 T CB -0.306 68.583 68.868 0.034 0.000 0.874 59 T HN 0.335 nan 8.240 nan 0.000 0.455 60 E N 0.802 121.016 120.200 0.025 0.000 2.051 60 E HA -0.130 4.220 4.350 0.000 0.000 0.192 60 E C 2.122 178.732 176.600 0.016 0.000 0.991 60 E CA 0.984 57.395 56.400 0.017 0.000 0.799 60 E CB -0.240 29.471 29.700 0.017 0.000 0.748 60 E HN 0.429 nan 8.360 nan 0.000 0.449 61 L N 0.620 121.856 121.223 0.021 0.000 2.017 61 L HA -0.203 4.137 4.340 0.000 0.000 0.208 61 L C 2.749 179.631 176.870 0.021 0.000 1.073 61 L CA 1.588 56.441 54.840 0.021 0.000 0.745 61 L CB -0.373 41.702 42.059 0.027 0.000 0.894 61 L HN 0.073 nan 8.230 nan 0.000 0.432 62 K N -0.134 120.282 120.400 0.027 0.000 2.103 62 K HA -0.175 4.146 4.320 0.000 0.000 0.207 62 K C 2.143 178.740 176.600 -0.003 0.000 1.048 62 K CA 1.466 57.767 56.287 0.024 0.000 0.930 62 K CB -0.247 32.278 32.500 0.042 0.000 0.716 62 K HN 0.326 nan 8.250 nan 0.000 0.444 63 A N 0.961 123.778 122.820 -0.006 0.000 1.970 63 A HA -0.079 4.241 4.320 0.000 0.000 0.216 63 A C 2.034 179.610 177.584 -0.013 0.000 1.170 63 A CA 0.881 52.907 52.037 -0.018 0.000 0.645 63 A CB -0.217 18.775 19.000 -0.013 0.000 0.816 63 A HN 0.151 nan 8.150 nan 0.000 0.447 64 R N -0.341 120.157 120.500 -0.003 0.000 2.073 64 R HA -0.079 4.261 4.340 0.000 0.000 0.229 64 R C 2.605 178.905 176.300 -0.001 0.000 1.120 64 R CA 1.619 57.718 56.100 -0.001 0.000 0.967 64 R CB -0.268 30.034 30.300 0.004 0.000 0.862 64 R HN 0.461 nan 8.270 nan 0.000 0.436 65 K N 0.976 121.378 120.400 0.002 0.000 2.044 65 K HA -0.140 4.180 4.320 0.000 0.000 0.210 65 K C 1.981 178.579 176.600 -0.004 0.000 1.049 65 K CA 1.804 58.093 56.287 0.004 0.000 0.927 65 K CB -1.206 31.301 32.500 0.013 0.000 0.713 65 K HN 0.218 nan 8.250 nan 0.000 0.443 66 L N -1.265 119.949 121.223 -0.015 0.000 2.131 66 L HA 0.029 4.369 4.340 0.000 0.000 0.210 66 L C 2.011 178.868 176.870 -0.022 0.000 1.092 66 L CA 1.112 55.935 54.840 -0.027 0.000 0.759 66 L CB -0.250 41.777 42.059 -0.053 0.000 0.903 66 L HN 0.746 nan 8.230 nan 0.000 0.435 67 G N 0.045 108.835 108.800 -0.017 0.000 2.131 67 G HA2 -0.245 3.715 3.960 0.000 0.000 0.223 67 G HA3 -0.245 3.715 3.960 0.000 0.000 0.223 67 G C 0.190 175.080 174.900 -0.017 0.000 0.990 67 G CA -0.350 44.742 45.100 -0.014 0.000 0.671 67 G HN 0.247 nan 8.290 nan 0.000 0.521 68 I N 1.991 122.548 120.570 -0.022 0.000 2.587 68 I HA 0.190 4.360 4.170 0.000 0.000 0.284 68 I C -1.534 174.574 176.117 -0.014 0.000 1.134 68 I CA -1.684 59.603 61.300 -0.022 0.000 1.410 68 I CB 0.621 38.604 38.000 -0.028 0.000 1.392 68 I HN -0.081 nan 8.210 nan 0.000 0.545 69 P HA 0.198 nan 4.420 nan 0.000 0.268 69 P C -0.869 176.429 177.300 -0.004 0.000 1.204 69 P CA 0.092 63.188 63.100 -0.007 0.000 0.768 69 P CB 0.526 32.223 31.700 -0.006 0.000 0.842 70 L N 1.783 123.005 121.223 -0.001 0.000 2.362 70 L HA 0.617 4.957 4.340 0.000 0.000 0.271 70 L C 0.698 177.571 176.870 0.005 0.000 1.002 70 L CA -0.398 54.443 54.840 0.002 0.000 0.818 70 L CB 2.353 44.413 42.059 0.003 0.000 1.298 70 L HN 0.361 nan 8.230 nan 0.000 0.420 71 T N -0.235 114.323 114.554 0.007 0.000 2.598 71 T HA 0.544 4.894 4.350 0.000 0.000 0.254 71 T C -0.863 173.843 174.700 0.011 0.000 0.889 71 T CA -0.180 61.926 62.100 0.010 0.000 1.091 71 T CB 2.152 71.028 68.868 0.013 0.000 1.437 71 T HN 0.588 nan 8.240 nan 0.000 0.542 72 T N 0.923 115.485 114.554 0.013 0.000 2.883 72 T HA 0.582 4.932 4.350 0.000 0.000 0.301 72 T C -1.612 173.095 174.700 0.012 0.000 1.158 72 T CA -0.504 61.603 62.100 0.012 0.000 1.007 72 T CB 1.290 70.164 68.868 0.011 0.000 1.186 72 T HN 0.437 nan 8.240 nan 0.000 0.499 73 L N 3.713 124.940 121.223 0.007 0.000 2.385 73 L HA 0.618 4.958 4.340 0.000 0.000 0.285 73 L C 0.431 177.297 176.870 -0.005 0.000 1.125 73 L CA 0.544 55.385 54.840 0.002 0.000 0.890 73 L CB -0.722 41.336 42.059 -0.002 0.000 1.251 73 L HN 0.889 nan 8.230 nan 0.000 0.445 74 E N 2.606 122.805 120.200 -0.002 0.000 2.303 74 E HA 0.650 5.000 4.350 0.000 0.000 0.254 74 E C 0.950 177.508 176.600 -0.070 0.000 0.979 74 E CA 0.063 56.449 56.400 -0.023 0.000 0.843 74 E CB 0.238 29.948 29.700 0.017 0.000 1.245 74 E HN 0.516 nan 8.360 nan 0.000 0.413 75 K N -0.345 119.950 120.400 -0.175 0.000 2.147 75 K HA -0.154 4.166 4.320 0.000 0.000 0.205 75 K C 1.689 178.134 176.600 -0.258 0.000 1.049 75 K CA 2.234 58.365 56.287 -0.259 0.000 0.936 75 K CB -0.842 31.433 32.500 -0.376 0.000 0.722 75 K HN 0.669 nan 8.250 nan 0.000 0.446 76 H N 0.472 119.540 119.070 -0.003 0.000 2.470 76 H HA 0.122 4.678 4.556 0.000 0.000 0.289 76 H C 0.581 175.908 175.328 -0.002 0.000 1.033 76 H CA 0.551 56.597 56.048 -0.002 0.000 1.331 76 H CB -0.276 29.484 29.762 -0.002 0.000 1.414 76 H HN 0.324 nan 8.280 nan 0.000 0.545 77 S N 1.783 117.535 115.700 0.086 0.000 2.702 77 S HA -0.090 4.380 4.470 0.000 0.000 0.314 77 S C 0.663 175.284 174.600 0.034 0.000 1.244 77 S CA 0.250 58.479 58.200 0.049 0.000 1.058 77 S CB 0.098 63.312 63.200 0.024 0.000 0.783 77 S HN 0.482 nan 8.310 nan 0.000 0.503 78 N N 2.911 121.631 118.700 0.034 0.000 2.454 78 N HA 0.310 5.050 4.740 0.000 0.000 0.291 78 N C -1.218 174.304 175.510 0.021 0.000 1.079 78 N CA -0.554 52.510 53.050 0.022 0.000 0.893 78 N CB 0.904 39.404 38.487 0.022 0.000 1.512 78 N HN 0.418 nan 8.380 nan 0.000 0.497 79 I N 2.879 123.459 120.570 0.017 0.000 2.441 79 I HA 0.040 4.210 4.170 0.000 0.000 0.287 79 I C 1.199 177.326 176.117 0.018 0.000 1.049 79 I CA -0.371 60.939 61.300 0.017 0.000 1.381 79 I CB 0.959 38.968 38.000 0.015 0.000 1.409 79 I HN 0.552 nan 8.210 nan 0.000 0.523 80 D N 6.061 126.473 120.400 0.020 0.000 2.123 80 D HA 0.107 4.747 4.640 0.000 0.000 0.200 80 D C 0.415 176.729 176.300 0.024 0.000 0.976 80 D CA 1.647 55.661 54.000 0.023 0.000 0.831 80 D CB 0.533 41.349 40.800 0.026 0.000 0.974 80 D HN 0.318 nan 8.370 nan 0.000 0.469 81 I N 0.067 120.650 120.570 0.021 0.000 2.644 81 I HA 0.101 4.271 4.170 0.000 0.000 0.291 81 I C -0.851 175.270 176.117 0.006 0.000 1.180 81 I CA -0.292 61.016 61.300 0.013 0.000 1.040 81 I CB 2.742 40.757 38.000 0.024 0.000 1.255 81 I HN -0.342 nan 8.210 nan 0.000 0.422 82 T N 6.547 121.099 114.554 -0.003 0.000 2.797 82 T HA 0.644 4.994 4.350 0.000 0.000 0.279 82 T C -0.294 174.393 174.700 -0.021 0.000 0.991 82 T CA -0.320 61.779 62.100 -0.001 0.000 0.979 82 T CB 1.122 69.998 68.868 0.014 0.000 0.943 82 T HN 0.248 nan 8.240 nan 0.000 0.444 83 I N 3.175 123.736 120.570 -0.015 0.000 2.389 83 I HA 0.515 4.685 4.170 0.000 0.000 0.288 83 I C -0.379 175.731 176.117 -0.012 0.000 0.999 83 I CA -0.644 60.641 61.300 -0.025 0.000 1.129 83 I CB 1.574 39.568 38.000 -0.011 0.000 1.288 83 I HN 0.491 nan 8.210 nan 0.000 0.444 84 D N 3.565 123.948 120.400 -0.027 0.000 2.579 84 D HA 0.630 5.270 4.640 0.000 0.000 0.257 84 D C -0.305 175.968 176.300 -0.045 0.000 1.176 84 D CA -0.220 53.762 54.000 -0.029 0.000 0.914 84 D CB 2.490 43.266 40.800 -0.042 0.000 1.431 84 D HN 0.545 nan 8.370 nan 0.000 0.454 85 G N -0.971 107.801 108.800 -0.047 0.000 2.568 85 G HA2 0.572 4.533 3.960 0.000 0.000 0.293 85 G HA3 0.572 4.533 3.960 0.000 0.000 0.293 85 G C -0.754 174.079 174.900 -0.112 0.000 1.347 85 G CA -0.172 44.894 45.100 -0.056 0.000 1.039 85 G HN 0.427 nan 8.290 nan 0.000 0.523 86 T N -2.184 112.307 114.554 -0.104 0.000 2.853 86 T HA 0.383 4.733 4.350 0.000 0.000 0.311 86 T C -0.377 174.268 174.700 -0.092 0.000 1.307 86 T CA -0.513 61.503 62.100 -0.141 0.000 1.019 86 T CB 1.814 70.588 68.868 -0.156 0.000 1.264 86 T HN 0.295 nan 8.240 nan 0.000 0.497 87 D N 1.333 121.679 120.400 -0.090 0.000 2.216 87 D HA 0.183 4.823 4.640 0.000 0.000 0.208 87 D C 0.278 176.553 176.300 -0.041 0.000 0.960 87 D CA 0.831 54.800 54.000 -0.053 0.000 0.861 87 D CB 0.614 41.389 40.800 -0.042 0.000 0.985 87 D HN 0.697 nan 8.370 nan 0.000 0.493 88 E N -0.171 119.997 120.200 -0.052 0.000 2.408 88 E HA 0.655 5.005 4.350 0.000 0.000 0.275 88 E C -0.870 175.699 176.600 -0.052 0.000 0.935 88 E CA -0.708 55.668 56.400 -0.040 0.000 0.775 88 E CB 3.161 32.846 29.700 -0.026 0.000 1.277 88 E HN -0.092 nan 8.360 nan 0.000 0.455 89 I N 1.585 122.131 120.570 -0.040 0.000 2.692 89 I HA 0.259 4.429 4.170 0.000 0.000 0.293 89 I C -1.786 174.316 176.117 -0.024 0.000 1.200 89 I CA -0.647 60.630 61.300 -0.038 0.000 1.036 89 I CB 1.713 39.687 38.000 -0.044 0.000 1.258 89 I HN 0.669 nan 8.210 nan 0.000 0.421 90 D N 5.975 126.363 120.400 -0.020 0.000 2.487 90 D HA 0.269 4.909 4.640 0.000 0.000 0.262 90 D C 0.695 176.990 176.300 -0.010 0.000 1.130 90 D CA -0.603 53.389 54.000 -0.014 0.000 1.038 90 D CB 1.019 41.810 40.800 -0.014 0.000 1.142 90 D HN 0.516 nan 8.370 nan 0.000 0.575 91 L N -0.401 120.819 121.223 -0.006 0.000 2.362 91 L HA -0.033 4.307 4.340 0.000 0.000 0.219 91 L C 1.496 178.365 176.870 -0.001 0.000 1.134 91 L CA 0.591 55.430 54.840 -0.003 0.000 0.807 91 L CB -0.522 41.537 42.059 0.000 0.000 0.927 91 L HN 0.362 nan 8.230 nan 0.000 0.447 92 N N 0.483 119.182 118.700 -0.001 0.000 2.461 92 N HA 0.031 4.771 4.740 0.000 0.000 0.188 92 N C 0.759 176.270 175.510 0.002 0.000 1.134 92 N CA 0.382 53.433 53.050 0.001 0.000 0.878 92 N CB 0.542 39.030 38.487 0.001 0.000 0.972 92 N HN 0.272 nan 8.380 nan 0.000 0.456 93 L N -0.123 121.098 121.223 -0.002 0.000 4.140 93 L HA -0.193 4.147 4.340 0.000 0.000 0.406 93 L C -0.693 176.179 176.870 0.004 0.000 1.175 93 L CA 0.134 54.972 54.840 -0.004 0.000 0.939 93 L CB -1.905 40.152 42.059 -0.003 0.000 2.105 93 L HN 0.169 nan 8.230 nan 0.000 0.803 94 N N 1.202 119.904 118.700 0.005 0.000 2.509 94 N HA 0.763 5.503 4.740 0.000 0.000 0.287 94 N C -0.269 175.244 175.510 0.004 0.000 1.121 94 N CA -0.218 52.844 53.050 0.019 0.000 0.977 94 N CB 1.658 40.154 38.487 0.015 0.000 1.167 94 N HN 0.199 nan 8.380 nan 0.000 0.476 95 L N 1.552 122.788 121.223 0.020 0.000 2.354 95 L HA 0.574 4.914 4.340 0.000 0.000 0.269 95 L C -0.347 176.515 176.870 -0.013 0.000 1.005 95 L CA -0.936 53.880 54.840 -0.040 0.000 0.819 95 L CB 1.966 43.931 42.059 -0.155 0.000 1.311 95 L HN 0.193 nan 8.230 nan 0.000 0.423 96 I N 2.381 122.922 120.570 -0.049 0.000 2.354 96 I HA 0.465 4.635 4.170 0.000 0.000 0.292 96 I C -0.098 175.964 176.117 -0.091 0.000 0.989 96 I CA -0.333 60.949 61.300 -0.030 0.000 1.188 96 I CB 1.393 39.379 38.000 -0.023 0.000 1.342 96 I HN 0.665 nan 8.210 nan 0.000 0.457 97 K N 2.824 123.172 120.400 -0.086 0.000 2.433 97 K HA 0.708 5.028 4.320 0.000 0.000 0.252 97 K C 0.324 176.916 176.600 -0.013 0.000 1.015 97 K CA -0.583 55.615 56.287 -0.148 0.000 0.860 97 K CB 2.577 34.791 32.500 -0.476 0.000 1.359 97 K HN 0.736 nan 8.250 nan 0.000 0.452 98 G N 0.666 109.455 108.800 -0.019 0.000 2.192 98 G HA2 -0.207 3.753 3.960 0.000 0.000 0.193 98 G HA3 -0.207 3.753 3.960 0.000 0.000 0.193 98 G C 0.664 175.561 174.900 -0.004 0.000 0.999 98 G CA -0.132 44.986 45.100 0.030 0.000 0.659 98 G HN 0.572 nan 8.290 nan 0.000 0.503 99 R N 0.460 120.941 120.500 -0.031 0.000 2.241 99 R HA 0.035 4.375 4.340 0.000 0.000 0.224 99 R C 2.496 178.733 176.300 -0.105 0.000 1.101 99 R CA 1.233 57.299 56.100 -0.058 0.000 0.995 99 R CB -0.151 30.124 30.300 -0.042 0.000 0.870 99 R HN 0.392 nan 8.270 nan 0.000 0.463 100 G N -1.164 107.586 108.800 -0.083 0.000 3.042 100 G HA2 0.204 4.164 3.960 0.000 0.000 0.212 100 G HA3 0.204 4.164 3.960 0.000 0.000 0.212 100 G C 0.808 175.646 174.900 -0.103 0.000 1.166 100 G CA 0.356 45.395 45.100 -0.102 0.000 0.767 100 G HN 0.411 nan 8.290 nan 0.000 0.546 101 G N -1.217 107.542 108.800 -0.068 0.000 2.157 101 G HA2 0.032 3.992 3.960 0.000 0.000 0.239 101 G HA3 0.032 3.992 3.960 0.000 0.000 0.239 101 G C 0.880 175.894 174.900 0.190 0.000 0.982 101 G CA 0.472 45.613 45.100 0.069 0.000 0.650 101 G HN 1.254 nan 8.290 nan 0.000 0.527 102 A N 0.310 123.200 122.820 0.117 0.000 2.465 102 A HA 0.647 4.967 4.320 0.000 0.000 0.255 102 A C 2.139 179.796 177.584 0.122 0.000 1.274 102 A CA 0.925 53.032 52.037 0.118 0.000 0.920 102 A CB -0.314 18.739 19.000 0.088 0.000 1.033 102 A HN 1.362 nan 8.150 nan 0.000 0.516 103 L N -2.521 118.785 121.223 0.139 0.000 2.081 103 L HA -0.154 4.186 4.340 0.000 0.000 0.212 103 L C 1.868 178.840 176.870 0.169 0.000 1.080 103 L CA 1.793 56.758 54.840 0.208 0.000 0.754 103 L CB -1.227 40.957 42.059 0.209 0.000 0.893 103 L HN 0.053 nan 8.230 nan 0.000 0.433 104 V N 0.347 120.314 119.914 0.088 0.000 2.270 104 V HA -0.172 3.948 4.120 0.000 0.000 0.245 104 V C 2.867 178.972 176.094 0.017 0.000 1.043 104 V CA 2.100 64.410 62.300 0.017 0.000 1.014 104 V CB -0.672 31.156 31.823 0.008 0.000 0.645 104 V HN 0.439 nan 8.190 nan 0.000 0.447 105 R N -0.182 120.346 120.500 0.045 0.000 2.115 105 R HA -0.109 4.231 4.340 0.000 0.000 0.226 105 R C 2.259 178.599 176.300 0.066 0.000 1.100 105 R CA 1.194 57.318 56.100 0.040 0.000 0.980 105 R CB -0.242 30.082 30.300 0.040 0.000 0.875 105 R HN 0.619 nan 8.270 nan 0.000 0.445 106 E N 0.814 121.085 120.200 0.117 0.000 2.085 106 E HA -0.223 4.127 4.350 0.000 0.000 0.194 106 E C 1.885 178.632 176.600 0.244 0.000 0.994 106 E CA 1.190 57.700 56.400 0.183 0.000 0.801 106 E CB 0.021 29.855 29.700 0.223 0.000 0.743 106 E HN 0.201 nan 8.360 nan 0.000 0.453 107 K N 0.529 121.021 120.400 0.153 0.000 2.057 107 K HA -0.147 4.173 4.320 0.000 0.000 0.206 107 K C 2.183 178.730 176.600 -0.087 0.000 1.050 107 K CA 0.577 56.774 56.287 -0.150 0.000 0.935 107 K CB -0.022 32.118 32.500 -0.600 0.000 0.715 107 K HN 0.008 nan 8.250 nan 0.000 0.439 108 L N 0.761 121.951 121.223 -0.055 0.000 2.017 108 L HA -0.144 4.196 4.340 0.000 0.000 0.208 108 L C 1.971 178.833 176.870 -0.013 0.000 1.073 108 L CA 1.455 56.269 54.840 -0.044 0.000 0.745 108 L CB -0.381 41.658 42.059 -0.033 0.000 0.894 108 L HN -0.042 nan 8.230 nan 0.000 0.432 109 V N -0.112 119.811 119.914 0.014 0.000 2.358 109 V HA -0.254 3.866 4.120 0.000 0.000 0.246 109 V C 2.745 178.857 176.094 0.031 0.000 1.047 109 V CA 1.557 63.870 62.300 0.023 0.000 1.035 109 V CB -1.291 30.552 31.823 0.033 0.000 0.658 109 V HN 0.586 nan 8.190 nan 0.000 0.452 110 A N 0.782 123.637 122.820 0.058 0.000 1.930 110 A HA -0.174 4.146 4.320 0.000 0.000 0.217 110 A C 2.487 180.093 177.584 0.035 0.000 1.175 110 A CA 2.021 54.100 52.037 0.070 0.000 0.627 110 A CB -0.682 18.412 19.000 0.157 0.000 0.815 110 A HN 0.676 nan 8.150 nan 0.000 0.443 111 S N -0.624 115.079 115.700 0.005 0.000 2.481 111 S HA -0.027 4.443 4.470 0.000 0.000 0.231 111 S C 1.504 176.098 174.600 -0.010 0.000 0.996 111 S CA 1.227 59.417 58.200 -0.016 0.000 0.942 111 S CB -0.339 62.828 63.200 -0.054 0.000 0.768 111 S HN 0.360 nan 8.310 nan 0.000 0.520 112 S N 1.396 117.093 115.700 -0.005 0.000 2.593 112 S HA 0.288 4.758 4.470 0.000 0.000 0.217 112 S C 0.306 174.909 174.600 0.005 0.000 0.966 112 S CA -0.339 57.859 58.200 -0.003 0.000 0.914 112 S CB 0.020 63.217 63.200 -0.005 0.000 0.776 112 S HN 0.522 nan 8.310 nan 0.000 0.523 113 S N 0.729 116.435 115.700 0.009 0.000 2.593 113 S HA 0.340 4.810 4.470 0.000 0.000 0.297 113 S C 0.927 175.534 174.600 0.012 0.000 1.112 113 S CA -0.779 57.428 58.200 0.012 0.000 1.043 113 S CB 1.784 64.992 63.200 0.014 0.000 1.054 113 S HN 0.178 nan 8.310 nan 0.000 0.516 114 S N 0.597 116.305 115.700 0.014 0.000 2.428 114 S HA 0.086 4.556 4.470 0.000 0.000 0.230 114 S C 0.160 174.769 174.600 0.014 0.000 1.014 114 S CA 0.694 58.903 58.200 0.015 0.000 0.957 114 S CB -0.224 62.988 63.200 0.020 0.000 0.784 114 S HN 0.503 nan 8.310 nan 0.000 0.499 115 L N 1.044 122.274 121.223 0.010 0.000 2.470 115 L HA 0.552 4.892 4.340 0.000 0.000 0.268 115 L C -1.572 175.288 176.870 -0.016 0.000 0.964 115 L CA -0.484 54.355 54.840 -0.001 0.000 0.839 115 L CB 2.015 44.077 42.059 0.005 0.000 1.276 115 L HN 0.049 nan 8.230 nan 0.000 0.403 116 L N 5.920 127.129 121.223 -0.023 0.000 2.280 116 L HA 0.620 4.960 4.340 0.000 0.000 0.287 116 L C -0.976 175.848 176.870 -0.077 0.000 1.023 116 L CA 0.062 54.885 54.840 -0.030 0.000 0.819 116 L CB 1.058 43.121 42.059 0.007 0.000 1.212 116 L HN 0.435 nan 8.230 nan 0.000 0.420 117 I N 6.111 126.613 120.570 -0.113 0.000 2.339 117 I HA 0.372 4.542 4.170 0.000 0.000 0.290 117 I C -0.511 175.538 176.117 -0.113 0.000 0.994 117 I CA -0.525 60.672 61.300 -0.171 0.000 1.191 117 I CB 1.352 39.182 38.000 -0.283 0.000 1.343 117 I HN 0.365 nan 8.210 nan 0.000 0.458 118 I N 7.379 127.888 120.570 -0.102 0.000 2.377 118 I HA 0.449 4.619 4.170 0.000 0.000 0.293 118 I C 0.022 176.096 176.117 -0.072 0.000 0.987 118 I CA -0.572 60.678 61.300 -0.083 0.000 1.185 118 I CB 1.626 39.575 38.000 -0.085 0.000 1.341 118 I HN 0.489 nan 8.210 nan 0.000 0.455 119 I N 2.593 123.131 120.570 -0.053 0.000 2.569 119 I HA 1.002 5.172 4.170 0.000 0.000 0.296 119 I C -0.112 175.988 176.117 -0.028 0.000 1.028 119 I CA -0.422 60.859 61.300 -0.031 0.000 1.082 119 I CB 2.286 40.285 38.000 -0.001 0.000 1.264 119 I HN 0.579 nan 8.210 nan 0.000 0.429 120 G N 3.405 112.187 108.800 -0.031 0.000 2.601 120 G HA2 0.438 4.398 3.960 0.000 0.000 0.291 120 G HA3 0.438 4.398 3.960 0.000 0.000 0.291 120 G C -2.033 172.833 174.900 -0.058 0.000 1.456 120 G CA -0.705 44.373 45.100 -0.038 0.000 0.804 120 G HN 0.964 nan 8.290 nan 0.000 0.499 121 D N -1.561 118.795 120.400 -0.073 0.000 2.354 121 D HA 0.288 4.928 4.640 0.000 0.000 0.247 121 D C 1.317 177.547 176.300 -0.116 0.000 1.138 121 D CA -0.154 53.771 54.000 -0.125 0.000 0.958 121 D CB 1.183 41.892 40.800 -0.152 0.000 1.144 121 D HN 0.635 nan 8.370 nan 0.000 0.458 122 E N -0.131 119.967 120.200 -0.170 0.000 2.401 122 E HA -0.216 4.134 4.350 0.000 0.000 0.199 122 E C 1.202 177.776 176.600 -0.043 0.000 1.023 122 E CA 0.986 57.322 56.400 -0.106 0.000 0.859 122 E CB -0.276 29.350 29.700 -0.124 0.000 0.780 122 E HN 0.434 nan 8.360 nan 0.000 0.523 123 S N 0.574 116.255 115.700 -0.033 0.000 2.481 123 S HA -0.031 4.439 4.470 0.000 0.000 0.231 123 S C 1.570 176.168 174.600 -0.003 0.000 0.996 123 S CA 0.276 58.482 58.200 0.011 0.000 0.942 123 S CB 0.038 63.257 63.200 0.031 0.000 0.768 123 S HN 0.098 nan 8.310 nan 0.000 0.520 124 K N 0.708 121.095 120.400 -0.022 0.000 2.366 124 K HA 0.258 4.578 4.320 0.000 0.000 0.198 124 K C 0.319 176.906 176.600 -0.021 0.000 1.044 124 K CA -0.001 56.271 56.287 -0.024 0.000 0.973 124 K CB -0.736 31.742 32.500 -0.037 0.000 0.767 124 K HN 0.393 nan 8.250 nan 0.000 0.475 125 L N 1.491 122.704 121.223 -0.017 0.000 2.325 125 L HA 0.083 4.423 4.340 0.000 0.000 0.284 125 L C -0.897 175.972 176.870 -0.003 0.000 1.089 125 L CA -0.014 54.818 54.840 -0.013 0.000 0.836 125 L CB 0.379 42.430 42.059 -0.012 0.000 1.184 125 L HN 0.036 nan 8.230 nan 0.000 0.444 126 C N 3.273 122.570 119.300 -0.005 0.000 2.294 126 C HA 0.374 4.834 4.460 0.000 0.000 0.319 126 C C 1.508 176.497 174.990 -0.001 0.000 1.164 126 C CA -0.166 58.852 59.018 -0.000 0.000 1.497 126 C CB 0.044 27.781 27.740 -0.004 0.000 2.061 126 C HN 0.919 nan 8.230 nan 0.000 0.438 127 T N -1.802 112.755 114.554 0.004 0.000 3.060 127 T HA 0.056 4.406 4.350 0.000 0.000 0.249 127 T C 0.488 175.191 174.700 0.005 0.000 1.079 127 T CA 0.533 62.635 62.100 0.004 0.000 1.013 127 T CB -0.260 68.612 68.868 0.007 0.000 0.975 127 T HN 0.455 nan 8.240 nan 0.000 0.518 128 N N 1.894 120.598 118.700 0.006 0.000 2.635 128 N HA 0.505 5.245 4.740 0.000 0.000 0.307 128 N C 0.150 175.663 175.510 0.005 0.000 1.433 128 N CA 0.279 53.334 53.050 0.008 0.000 0.973 128 N CB 0.588 39.083 38.487 0.013 0.000 1.304 128 N HN 0.714 nan 8.380 nan 0.000 0.507 129 G N 0.171 108.968 108.800 -0.004 0.000 3.039 129 G HA2 -0.182 3.778 3.960 0.000 0.000 0.686 129 G HA3 -0.182 3.778 3.960 0.000 0.000 0.686 129 G C -0.777 174.107 174.900 -0.027 0.000 1.066 129 G CA -0.906 44.184 45.100 -0.016 0.000 0.774 129 G HN 0.241 nan 8.290 nan 0.000 0.591 130 L N 1.525 122.715 121.223 -0.054 0.000 2.397 130 L HA 0.519 4.859 4.340 0.000 0.000 0.271 130 L C 1.658 178.455 176.870 -0.123 0.000 1.148 130 L CA 1.338 56.133 54.840 -0.075 0.000 0.825 130 L CB 1.186 43.192 42.059 -0.089 0.000 1.117 130 L HN 2.147 nan 8.230 nan 0.000 0.456 131 G N 2.658 111.402 108.800 -0.094 0.000 2.192 131 G HA2 -0.240 3.720 3.960 0.000 0.000 0.193 131 G HA3 -0.240 3.720 3.960 0.000 0.000 0.193 131 G C 0.546 175.483 174.900 0.061 0.000 0.999 131 G CA 0.126 45.153 45.100 -0.121 0.000 0.659 131 G HN 0.554 nan 8.290 nan 0.000 0.503 132 M N 1.091 120.732 119.600 0.069 0.000 2.414 132 M HA 0.127 4.607 4.480 0.000 0.000 0.251 132 M C 2.401 178.777 176.300 0.127 0.000 1.116 132 M CA 1.469 56.846 55.300 0.128 0.000 1.056 132 M CB 0.322 32.977 32.600 0.092 0.000 1.388 132 M HN 0.354 nan 8.290 nan 0.000 0.487 133 T N -2.243 112.370 114.554 0.097 0.000 3.100 133 T HA 0.424 4.774 4.350 0.000 0.000 0.253 133 T C 0.872 175.648 174.700 0.127 0.000 1.118 133 T CA 0.529 62.684 62.100 0.091 0.000 1.058 133 T CB 0.222 69.124 68.868 0.056 0.000 0.953 133 T HN 0.449 nan 8.240 nan 0.000 0.515 134 G N 0.572 109.477 108.800 0.174 0.000 2.404 134 G HA2 0.475 4.435 3.960 0.000 0.000 0.253 134 G HA3 0.475 4.435 3.960 0.000 0.000 0.253 134 G C -1.239 173.721 174.900 0.100 0.000 1.253 134 G CA -0.479 44.760 45.100 0.232 0.000 0.917 134 G HN 0.580 nan 8.290 nan 0.000 0.480 135 A N -0.669 122.123 122.820 -0.048 0.000 2.440 135 A HA 0.568 4.888 4.320 0.000 0.000 0.251 135 A C 0.085 177.578 177.584 -0.152 0.000 1.089 135 A CA 0.023 51.818 52.037 -0.403 0.000 0.779 135 A CB 0.573 19.415 19.000 -0.264 0.000 1.022 135 A HN 1.464 nan 8.150 nan 0.000 0.492 136 V N 5.978 125.825 119.914 -0.113 0.000 2.294 136 V HA 0.305 4.426 4.120 0.000 0.000 0.272 136 V C -2.277 173.857 176.094 0.068 0.000 1.027 136 V CA -1.344 60.988 62.300 0.054 0.000 0.823 136 V CB 0.943 32.890 31.823 0.207 0.000 1.030 136 V HN 0.778 nan 8.190 nan 0.000 0.457 137 P HA 0.561 nan 4.420 nan 0.000 0.281 137 P C -0.739 176.640 177.300 0.132 0.000 1.249 137 P CA -0.360 62.799 63.100 0.097 0.000 0.810 137 P CB 1.154 32.904 31.700 0.084 0.000 1.008 138 I N 0.540 121.196 120.570 0.143 0.000 2.512 138 I HA 0.297 4.467 4.170 0.000 0.000 0.287 138 I C 0.050 176.253 176.117 0.143 0.000 1.069 138 I CA -0.778 60.600 61.300 0.129 0.000 1.056 138 I CB 2.334 40.364 38.000 0.050 0.000 1.229 138 I HN 0.267 nan 8.210 nan 0.000 0.429 139 E N 7.444 127.718 120.200 0.124 0.000 2.229 139 E HA 0.605 4.955 4.350 0.000 0.000 0.283 139 E C -1.047 175.617 176.600 0.107 0.000 1.030 139 E CA -0.448 56.027 56.400 0.125 0.000 0.836 139 E CB 1.125 30.884 29.700 0.098 0.000 1.068 139 E HN 0.572 nan 8.360 nan 0.000 0.401 140 I N 1.079 121.727 120.570 0.130 0.000 2.969 140 I HA 0.415 4.585 4.170 0.000 0.000 0.307 140 I C -0.708 175.463 176.117 0.090 0.000 1.149 140 I CA -1.426 59.947 61.300 0.121 0.000 1.008 140 I CB 1.352 39.456 38.000 0.173 0.000 1.232 140 I HN 0.366 nan 8.210 nan 0.000 0.435 141 L N 2.179 123.445 121.223 0.072 0.000 2.461 141 L HA 0.142 4.482 4.340 0.000 0.000 0.272 141 L C 1.877 178.724 176.870 -0.039 0.000 1.197 141 L CA 0.129 54.980 54.840 0.018 0.000 0.836 141 L CB 0.934 43.044 42.059 0.085 0.000 1.105 141 L HN 0.935 nan 8.230 nan 0.000 0.477 142 T N -0.281 114.098 114.554 -0.292 0.000 2.821 142 T HA -0.170 4.180 4.350 0.000 0.000 0.267 142 T C 0.568 175.264 174.700 -0.007 0.000 1.046 142 T CA 0.375 62.126 62.100 -0.581 0.000 1.139 142 T CB -0.249 68.106 68.868 -0.856 0.000 0.871 142 T HN 0.288 nan 8.240 nan 0.000 0.454 143 F N 3.192 123.109 119.950 -0.055 0.000 2.506 143 F HA 0.458 4.985 4.527 0.000 0.000 0.371 143 F C 1.340 177.190 175.800 0.083 0.000 1.078 143 F CA 0.114 58.132 58.000 0.030 0.000 1.195 143 F CB -0.131 38.867 39.000 -0.004 0.000 1.099 143 F HN 0.498 nan 8.300 nan 0.000 0.548 144 G N 5.539 114.029 108.800 -0.517 0.000 2.198 144 G HA2 -0.421 3.539 3.960 0.000 0.000 0.260 144 G HA3 -0.421 3.539 3.960 0.000 0.000 0.260 144 G C 0.523 175.364 174.900 -0.098 0.000 1.025 144 G CA 0.647 45.519 45.100 -0.380 0.000 0.769 144 G HN 1.106 nan 8.290 nan 0.000 0.507 145 Y N -1.056 119.225 120.300 -0.032 0.000 2.274 145 Y HA 0.040 4.590 4.550 0.000 0.000 0.290 145 Y C 2.127 178.054 175.900 0.044 0.000 1.145 145 Y CA 1.542 59.680 58.100 0.064 0.000 1.203 145 Y CB -0.192 38.394 38.460 0.211 0.000 0.984 145 Y HN 0.370 nan 8.280 nan 0.000 0.533 146 E N 0.825 120.613 120.200 -0.686 0.000 2.152 146 E HA -0.152 4.198 4.350 0.000 0.000 0.192 146 E C 1.861 178.334 176.600 -0.212 0.000 0.983 146 E CA 1.209 57.334 56.400 -0.458 0.000 0.818 146 E CB -0.126 29.270 29.700 -0.507 0.000 0.758 146 E HN 0.404 nan 8.360 nan 0.000 0.467 147 K N 1.780 122.073 120.400 -0.178 0.000 2.057 147 K HA -0.058 4.262 4.320 0.000 0.000 0.206 147 K C 1.940 178.511 176.600 -0.047 0.000 1.050 147 K CA 0.846 57.075 56.287 -0.097 0.000 0.935 147 K CB -0.415 32.031 32.500 -0.090 0.000 0.715 147 K HN 0.053 nan 8.250 nan 0.000 0.439 148 I N 0.329 120.887 120.570 -0.020 0.000 2.179 148 I HA -0.264 3.906 4.170 0.000 0.000 0.242 148 I C 2.181 178.306 176.117 0.014 0.000 1.088 148 I CA 1.253 62.566 61.300 0.022 0.000 1.357 148 I CB -0.250 37.794 38.000 0.074 0.000 1.051 148 I HN 0.091 nan 8.210 nan 0.000 0.409 149 I N 1.052 121.619 120.570 -0.004 0.000 2.163 149 I HA -0.306 3.864 4.170 0.000 0.000 0.243 149 I C 3.149 179.226 176.117 -0.068 0.000 1.085 149 I CA 1.944 63.214 61.300 -0.050 0.000 1.347 149 I CB -0.814 37.058 38.000 -0.213 0.000 1.044 149 I HN 0.325 nan 8.210 nan 0.000 0.408 150 E N 1.072 121.229 120.200 -0.072 0.000 2.118 150 E HA -0.275 4.075 4.350 0.000 0.000 0.195 150 E C 1.807 178.406 176.600 -0.000 0.000 0.992 150 E CA 1.933 58.313 56.400 -0.032 0.000 0.804 150 E CB -0.961 28.722 29.700 -0.028 0.000 0.741 150 E HN 0.535 nan 8.360 nan 0.000 0.458 151 N N 0.040 118.739 118.700 -0.002 0.000 2.142 151 N HA -0.012 4.728 4.740 0.000 0.000 0.186 151 N C 1.965 177.480 175.510 0.008 0.000 1.023 151 N CA 1.198 54.252 53.050 0.007 0.000 0.852 151 N CB -0.278 38.213 38.487 0.006 0.000 0.998 151 N HN 0.431 nan 8.380 nan 0.000 0.424 152 L N 0.578 121.803 121.223 0.003 0.000 2.079 152 L HA -0.096 4.245 4.340 0.000 0.000 0.210 152 L C 1.974 178.858 176.870 0.024 0.000 1.081 152 L CA 0.770 55.588 54.840 -0.036 0.000 0.752 152 L CB -0.314 41.679 42.059 -0.110 0.000 0.896 152 L HN 0.132 nan 8.230 nan 0.000 0.433 153 L N -0.665 120.620 121.223 0.103 0.000 2.465 153 L HA -0.152 4.188 4.340 0.000 0.000 0.224 153 L C 2.312 179.234 176.870 0.087 0.000 1.145 153 L CA 0.765 55.688 54.840 0.140 0.000 0.834 153 L CB -0.303 41.824 42.059 0.113 0.000 0.944 153 L HN 0.220 nan 8.230 nan 0.000 0.451 154 K N 0.273 120.708 120.400 0.059 0.000 2.217 154 K HA 0.016 4.337 4.320 0.000 0.000 0.202 154 K C 0.715 177.361 176.600 0.077 0.000 1.051 154 K CA 0.433 56.757 56.287 0.061 0.000 0.952 154 K CB 0.020 32.548 32.500 0.047 0.000 0.736 154 K HN 0.223 nan 8.250 nan 0.000 0.453 155 I N 2.919 123.516 120.570 0.046 0.000 2.741 155 I HA -0.189 3.981 4.170 0.000 0.000 0.288 155 I C 1.439 177.577 176.117 0.035 0.000 1.192 155 I CA -0.053 61.267 61.300 0.033 0.000 1.426 155 I CB 0.207 38.170 38.000 -0.061 0.000 1.367 155 I HN 0.225 nan 8.210 nan 0.000 0.563 156 Y N 3.737 124.053 120.300 0.027 0.000 2.256 156 Y HA -0.248 4.302 4.550 0.000 0.000 0.288 156 Y C 2.335 178.271 175.900 0.060 0.000 1.155 156 Y CA 1.406 59.529 58.100 0.038 0.000 1.203 156 Y CB -1.373 37.104 38.460 0.028 0.000 0.980 156 Y HN 0.666 nan 8.280 nan 0.000 0.530 157 T N -2.172 112.018 114.554 -0.606 0.000 3.085 157 T HA 0.115 4.465 4.350 0.000 0.000 0.263 157 T C 1.241 175.936 174.700 -0.008 0.000 1.127 157 T CA 0.905 62.794 62.100 -0.353 0.000 1.103 157 T CB -0.509 68.063 68.868 -0.494 0.000 0.921 157 T HN 0.502 nan 8.240 nan 0.000 0.510 158 L N 0.396 121.620 121.223 0.002 0.000 2.731 158 L HA 0.342 4.682 4.340 0.000 0.000 0.240 158 L C 2.542 179.478 176.870 0.110 0.000 1.120 158 L CA -0.154 54.742 54.840 0.094 0.000 0.913 158 L CB -0.142 41.948 42.059 0.051 0.000 1.213 158 L HN 0.256 nan 8.230 nan 0.000 0.515 159 K N 1.076 121.527 120.400 0.086 0.000 2.152 159 K HA -0.106 4.214 4.320 0.000 0.000 0.206 159 K C 1.625 178.269 176.600 0.073 0.000 1.048 159 K CA 1.716 58.059 56.287 0.092 0.000 0.933 159 K CB -0.431 32.125 32.500 0.094 0.000 0.721 159 K HN 0.230 nan 8.250 nan 0.000 0.447 160 G N 1.127 109.961 108.800 0.058 0.000 2.920 160 G HA2 0.012 3.972 3.960 0.000 0.000 0.208 160 G HA3 0.012 3.972 3.960 0.000 0.000 0.208 160 G C 0.231 175.122 174.900 -0.016 0.000 1.159 160 G CA -0.257 44.862 45.100 0.032 0.000 0.784 160 G HN 0.313 nan 8.290 nan 0.000 0.535 161 C N 1.026 120.299 119.300 -0.045 0.000 2.580 161 C HA 0.603 5.063 4.460 0.000 0.000 0.371 161 C C 1.208 176.143 174.990 -0.092 0.000 1.308 161 C CA -0.434 58.493 59.018 -0.152 0.000 2.428 161 C CB 1.003 28.624 27.740 -0.199 0.000 2.529 161 C HN 0.485 nan 8.230 nan 0.000 0.657 162 T N -0.315 114.180 114.554 -0.098 0.000 2.936 162 T HA 0.761 5.111 4.350 0.000 0.000 0.282 162 T C -0.922 173.725 174.700 -0.088 0.000 1.003 162 T CA -0.337 61.687 62.100 -0.127 0.000 1.005 162 T CB 1.313 70.088 68.868 -0.155 0.000 1.097 162 T HN 0.903 nan 8.240 nan 0.000 0.532 163 Y N -2.286 117.898 120.300 -0.194 0.000 2.624 163 Y HA 0.739 5.289 4.550 0.000 0.000 0.334 163 Y C -1.719 174.168 175.900 -0.022 0.000 1.155 163 Y CA -1.490 56.498 58.100 -0.187 0.000 1.046 163 Y CB 1.412 39.386 38.460 -0.809 0.000 1.316 163 Y HN 0.750 nan 8.280 nan 0.000 0.457 164 K N 2.783 123.346 120.400 0.272 0.000 2.513 164 K HA 0.448 4.768 4.320 0.000 0.000 0.251 164 K C -1.580 175.181 176.600 0.269 0.000 0.939 164 K CA -0.945 55.457 56.287 0.192 0.000 0.793 164 K CB 3.203 35.794 32.500 0.153 0.000 1.241 164 K HN 0.715 nan 8.250 nan 0.000 0.431 165 I N 2.354 123.073 120.570 0.248 0.000 2.815 165 I HA -0.054 4.116 4.170 0.000 0.000 0.291 165 I C 0.552 176.727 176.117 0.098 0.000 1.209 165 I CA 0.447 61.849 61.300 0.171 0.000 1.431 165 I CB 0.269 38.331 38.000 0.102 0.000 1.351 165 I HN 0.493 nan 8.210 nan 0.000 0.585 166 R N 6.806 127.359 120.500 0.088 0.000 2.389 166 R HA 0.277 4.617 4.340 0.000 0.000 0.295 166 R C -0.828 175.505 176.300 0.054 0.000 1.075 166 R CA -0.160 55.985 56.100 0.075 0.000 1.005 166 R CB 0.394 30.745 30.300 0.085 0.000 0.987 166 R HN 0.571 nan 8.270 nan 0.000 0.452 167 K N 3.488 123.910 120.400 0.037 0.000 2.316 167 K HA 0.457 4.777 4.320 0.000 0.000 0.251 167 K C -0.842 175.786 176.600 0.046 0.000 0.934 167 K CA -1.121 55.187 56.287 0.035 0.000 0.802 167 K CB 1.856 34.359 32.500 0.004 0.000 1.171 167 K HN 0.324 nan 8.250 nan 0.000 0.426 168 R N 2.226 122.780 120.500 0.088 0.000 2.476 168 R HA 0.257 4.597 4.340 0.000 0.000 0.305 168 R C -0.606 175.729 176.300 0.057 0.000 0.965 168 R CA -0.706 55.441 56.100 0.079 0.000 0.867 168 R CB 0.934 31.336 30.300 0.170 0.000 1.176 168 R HN 0.770 nan 8.270 nan 0.000 0.447 169 N N 1.472 120.190 118.700 0.029 0.000 2.727 169 N HA -0.216 4.524 4.740 0.000 0.000 0.249 169 N C 0.625 176.143 175.510 0.014 0.000 1.048 169 N CA 1.365 54.426 53.050 0.019 0.000 0.714 169 N CB -0.933 37.569 38.487 0.025 0.000 0.959 169 N HN 1.061 nan 8.380 nan 0.000 0.544 170 G N -1.245 107.560 108.800 0.008 0.000 2.166 170 G HA2 -0.334 3.626 3.960 0.000 0.000 0.260 170 G HA3 -0.334 3.626 3.960 0.000 0.000 0.260 170 G C -0.199 174.700 174.900 -0.002 0.000 0.986 170 G CA 0.889 45.989 45.100 0.001 0.000 0.683 170 G HN 0.501 nan 8.290 nan 0.000 0.527 171 E N -0.378 119.825 120.200 0.005 0.000 2.195 171 E HA 0.511 4.861 4.350 0.000 0.000 0.271 171 E C 0.920 177.505 176.600 -0.025 0.000 0.923 171 E CA -1.092 55.302 56.400 -0.009 0.000 0.790 171 E CB 1.327 31.031 29.700 0.007 0.000 1.155 171 E HN 0.322 nan 8.360 nan 0.000 0.402 172 I N 2.458 122.962 120.570 -0.109 0.000 2.741 172 I HA -0.130 4.040 4.170 0.000 0.000 0.288 172 I C 0.692 176.752 176.117 -0.096 0.000 1.192 172 I CA 0.165 61.326 61.300 -0.230 0.000 1.426 172 I CB -0.084 37.538 38.000 -0.630 0.000 1.367 172 I HN 0.373 nan 8.210 nan 0.000 0.563 173 F N 8.209 128.073 119.950 -0.144 0.000 2.495 173 F HA 0.349 4.876 4.527 0.000 0.000 0.365 173 F C 0.035 175.863 175.800 0.047 0.000 1.090 173 F CA -0.153 57.826 58.000 -0.035 0.000 1.235 173 F CB 0.278 39.270 39.000 -0.012 0.000 1.119 173 F HN 0.192 nan 8.300 nan 0.000 0.562 174 I N 5.962 126.112 120.570 -0.700 0.000 2.359 174 I HA 0.222 4.392 4.170 0.000 0.000 0.294 174 I C 0.434 176.006 176.117 -0.909 0.000 0.987 174 I CA -0.643 60.347 61.300 -0.517 0.000 1.225 174 I CB 1.664 39.527 38.000 -0.228 0.000 1.366 174 I HN 0.722 nan 8.210 nan 0.000 0.466 175 T N 0.066 114.352 114.554 -0.448 0.000 2.754 175 T HA 0.117 4.467 4.350 0.000 0.000 0.286 175 T C 0.820 175.430 174.700 -0.151 0.000 0.997 175 T CA -0.505 61.449 62.100 -0.243 0.000 0.982 175 T CB 0.866 69.749 68.868 0.026 0.000 1.027 175 T HN 0.491 nan 8.240 nan 0.000 0.529 176 D N 0.577 120.955 120.400 -0.037 0.000 2.149 176 D HA -0.099 4.542 4.640 0.000 0.000 0.198 176 D C 1.577 177.862 176.300 -0.025 0.000 0.990 176 D CA 1.166 55.156 54.000 -0.017 0.000 0.839 176 D CB -0.223 40.592 40.800 0.025 0.000 0.948 176 D HN 0.553 nan 8.370 nan 0.000 0.460 177 N N 0.697 119.386 118.700 -0.019 0.000 2.398 177 N HA -0.032 4.708 4.740 0.000 0.000 0.188 177 N C 0.020 175.504 175.510 -0.043 0.000 1.122 177 N CA 0.200 53.237 53.050 -0.022 0.000 0.866 177 N CB 0.560 39.043 38.487 -0.007 0.000 0.970 177 N HN 0.026 nan 8.380 nan 0.000 0.462 178 K N 0.125 120.485 120.400 -0.065 0.000 3.299 178 K HA -0.094 4.226 4.320 0.000 0.000 0.284 178 K C -0.623 175.907 176.600 -0.116 0.000 1.235 178 K CA 0.351 56.583 56.287 -0.092 0.000 0.833 178 K CB -2.026 30.427 32.500 -0.078 0.000 1.330 178 K HN 0.338 nan 8.250 nan 0.000 0.510 179 N N -0.273 118.377 118.700 -0.083 0.000 2.671 179 N HA 0.441 5.181 4.740 0.000 0.000 0.303 179 N C 0.026 175.554 175.510 0.031 0.000 1.277 179 N CA -0.405 52.596 53.050 -0.082 0.000 0.933 179 N CB 0.440 38.923 38.487 -0.006 0.000 1.190 179 N HN -0.121 nan 8.380 nan 0.000 0.600 180 Y N 0.074 120.362 120.300 -0.021 0.000 2.568 180 Y HA 0.572 5.122 4.550 0.000 0.000 0.327 180 Y C 0.274 176.226 175.900 0.087 0.000 1.163 180 Y CA -0.857 57.238 58.100 -0.008 0.000 1.219 180 Y CB 0.807 39.203 38.460 -0.107 0.000 1.308 180 Y HN 0.198 nan 8.280 nan 0.000 0.503 181 I N 1.190 121.944 120.570 0.308 0.000 2.498 181 I HA 0.368 4.538 4.170 0.000 0.000 0.290 181 I C -1.149 175.100 176.117 0.220 0.000 1.032 181 I CA -0.965 60.484 61.300 0.249 0.000 1.073 181 I CB 2.179 40.328 38.000 0.249 0.000 1.251 181 I HN 0.193 nan 8.210 nan 0.000 0.426 182 V N 5.876 125.933 119.914 0.238 0.000 2.435 182 V HA 0.419 4.539 4.120 0.000 0.000 0.290 182 V C -0.847 175.417 176.094 0.284 0.000 1.030 182 V CA -0.335 62.131 62.300 0.277 0.000 0.881 182 V CB 1.831 33.857 31.823 0.339 0.000 0.983 182 V HN 0.575 nan 8.190 nan 0.000 0.445 183 D N 6.494 127.020 120.400 0.211 0.000 2.317 183 D HA 0.323 4.963 4.640 0.000 0.000 0.234 183 D C -0.664 175.619 176.300 -0.029 0.000 1.112 183 D CA 0.257 54.267 54.000 0.016 0.000 0.840 183 D CB 1.261 41.989 40.800 -0.121 0.000 1.078 183 D HN 0.339 nan 8.370 nan 0.000 0.486 184 F N 1.758 121.567 119.950 -0.235 0.000 2.399 184 F HA 0.409 4.936 4.527 0.000 0.000 0.334 184 F C 0.136 175.666 175.800 -0.451 0.000 1.097 184 F CA -0.615 57.270 58.000 -0.193 0.000 1.076 184 F CB 0.771 39.717 39.000 -0.091 0.000 1.162 184 F HN 0.137 nan 8.300 nan 0.000 0.495 185 F N 2.891 122.804 119.950 -0.062 0.000 2.495 185 F HA 0.563 5.090 4.527 0.000 0.000 0.327 185 F C -0.868 174.757 175.800 -0.292 0.000 1.103 185 F CA -0.944 57.028 58.000 -0.046 0.000 0.949 185 F CB 1.365 40.336 39.000 -0.049 0.000 1.142 185 F HN 0.133 nan 8.300 nan 0.000 0.457 186 F N 0.306 120.395 119.950 0.231 0.000 2.507 186 F HA 0.326 4.853 4.527 0.000 0.000 0.325 186 F C 1.060 176.930 175.800 0.118 0.000 1.116 186 F CA -0.798 57.288 58.000 0.144 0.000 0.930 186 F CB 2.168 41.225 39.000 0.095 0.000 1.146 186 F HN 0.544 nan 8.300 nan 0.000 0.447 187 T N -2.136 112.548 114.554 0.216 0.000 3.051 187 T HA 0.343 4.693 4.350 0.000 0.000 0.255 187 T C 0.463 175.249 174.700 0.143 0.000 1.085 187 T CA 0.888 63.077 62.100 0.148 0.000 1.109 187 T CB -0.251 68.669 68.868 0.086 0.000 0.921 187 T HN 0.613 nan 8.240 nan 0.000 0.488 188 E N 1.788 122.094 120.200 0.178 0.000 2.320 188 E HA 0.705 5.055 4.350 0.000 0.000 0.264 188 E C -3.279 173.398 176.600 0.128 0.000 0.923 188 E CA -2.890 53.588 56.400 0.129 0.000 0.796 188 E CB 0.399 30.162 29.700 0.105 0.000 1.262 188 E HN 0.248 nan 8.360 nan 0.000 0.428 189 P HA 0.209 nan 4.420 nan 0.000 0.270 189 P C -0.178 177.069 177.300 -0.088 0.000 1.223 189 P CA -0.255 62.829 63.100 -0.027 0.000 0.785 189 P CB 0.273 31.957 31.700 -0.027 0.000 0.923 190 I N 1.938 122.344 120.570 -0.273 0.000 2.598 190 I HA -0.020 4.150 4.170 0.000 0.000 0.284 190 I C 1.218 177.231 176.117 -0.174 0.000 1.140 190 I CA 0.164 61.230 61.300 -0.391 0.000 1.420 190 I CB -0.033 37.598 38.000 -0.615 0.000 1.387 190 I HN 0.174 nan 8.210 nan 0.000 0.553 191 Q N 4.692 124.432 119.800 -0.101 0.000 2.260 191 Q HA 0.143 4.483 4.340 0.000 0.000 0.242 191 Q C -0.324 175.628 176.000 -0.080 0.000 0.932 191 Q CA -0.488 55.283 55.803 -0.053 0.000 0.891 191 Q CB 0.786 29.526 28.738 0.003 0.000 1.222 191 Q HN 0.512 nan 8.270 nan 0.000 0.453 192 D N 1.465 121.849 120.400 -0.026 0.000 2.802 192 D HA -0.212 4.428 4.640 0.000 0.000 0.229 192 D C 0.926 177.195 176.300 -0.053 0.000 1.203 192 D CA 0.323 54.319 54.000 -0.007 0.000 0.712 192 D CB -0.633 40.205 40.800 0.064 0.000 0.973 192 D HN 0.474 nan 8.370 nan 0.000 0.407 193 L N 0.577 121.763 121.223 -0.061 0.000 2.013 193 L HA -0.193 4.147 4.340 0.000 0.000 0.212 193 L C 2.184 179.010 176.870 -0.073 0.000 1.073 193 L CA 1.712 56.499 54.840 -0.088 0.000 0.753 193 L CB -0.290 41.727 42.059 -0.070 0.000 0.890 193 L HN 0.446 nan 8.230 nan 0.000 0.432 194 L N -0.865 120.336 121.223 -0.037 0.000 2.156 194 L HA -0.129 4.211 4.340 0.000 0.000 0.208 194 L C 2.393 179.248 176.870 -0.025 0.000 1.095 194 L CA 1.626 56.453 54.840 -0.021 0.000 0.770 194 L CB -0.591 41.466 42.059 -0.003 0.000 0.914 194 L HN 0.367 nan 8.230 nan 0.000 0.439 195 E N -0.948 119.241 120.200 -0.017 0.000 2.072 195 E HA -0.169 4.181 4.350 0.000 0.000 0.191 195 E C 2.010 178.578 176.600 -0.052 0.000 0.985 195 E CA 1.858 58.258 56.400 -0.001 0.000 0.801 195 E CB -0.347 29.391 29.700 0.064 0.000 0.750 195 E HN 0.471 nan 8.360 nan 0.000 0.452 196 T N -0.231 114.253 114.554 -0.118 0.000 2.684 196 T HA -0.213 4.137 4.350 0.000 0.000 0.267 196 T C 2.043 176.600 174.700 -0.238 0.000 1.036 196 T CA 1.488 63.473 62.100 -0.193 0.000 1.148 196 T CB -0.752 67.985 68.868 -0.219 0.000 0.863 196 T HN 0.302 nan 8.240 nan 0.000 0.436 197 C N 1.394 120.551 119.300 -0.239 0.000 2.413 197 C HA -0.099 4.361 4.460 0.000 0.000 0.276 197 C C 3.102 178.025 174.990 -0.111 0.000 1.236 197 C CA 1.155 59.978 59.018 -0.324 0.000 1.735 197 C CB -1.499 26.218 27.740 -0.038 0.000 2.031 197 C HN 0.598 nan 8.230 nan 0.000 0.474 198 T N 0.338 114.865 114.554 -0.045 0.000 2.708 198 T HA -0.161 4.189 4.350 0.000 0.000 0.266 198 T C 1.971 176.660 174.700 -0.019 0.000 1.037 198 T CA 1.333 63.430 62.100 -0.005 0.000 1.146 198 T CB -0.256 68.613 68.868 0.002 0.000 0.865 198 T HN 0.553 nan 8.240 nan 0.000 0.435 199 R N 0.151 120.624 120.500 -0.046 0.000 2.115 199 R HA 0.134 4.474 4.340 0.000 0.000 0.230 199 R C 2.384 178.645 176.300 -0.065 0.000 1.111 199 R CA 0.837 56.915 56.100 -0.038 0.000 0.976 199 R CB -0.358 29.926 30.300 -0.026 0.000 0.870 199 R HN 0.404 nan 8.270 nan 0.000 0.445 200 I N 0.631 121.125 120.570 -0.127 0.000 2.202 200 I HA -0.252 3.918 4.170 0.000 0.000 0.242 200 I C 2.349 178.462 176.117 -0.007 0.000 1.091 200 I CA 1.111 62.333 61.300 -0.130 0.000 1.368 200 I CB -0.113 37.710 38.000 -0.294 0.000 1.058 200 I HN -0.012 nan 8.210 nan 0.000 0.410 201 K N 0.791 121.224 120.400 0.056 0.000 2.148 201 K HA -0.095 4.225 4.320 0.000 0.000 0.204 201 K C 1.948 178.570 176.600 0.035 0.000 1.050 201 K CA 1.437 57.782 56.287 0.096 0.000 0.942 201 K CB -0.057 32.512 32.500 0.115 0.000 0.724 201 K HN 0.062 nan 8.250 nan 0.000 0.446 202 M N 0.972 120.582 119.600 0.017 0.000 2.557 202 M HA -0.002 4.478 4.480 0.000 0.000 0.259 202 M C 0.011 176.316 176.300 0.009 0.000 1.086 202 M CA 0.749 56.054 55.300 0.010 0.000 1.096 202 M CB -0.873 31.732 32.600 0.008 0.000 1.424 202 M HN -0.088 nan 8.290 nan 0.000 0.488 203 T N 2.158 116.716 114.554 0.006 0.000 2.870 203 T HA 0.085 4.435 4.350 0.000 0.000 0.300 203 T C 0.503 175.213 174.700 0.017 0.000 0.989 203 T CA 0.102 62.206 62.100 0.006 0.000 1.139 203 T CB 0.457 69.321 68.868 -0.007 0.000 0.920 203 T HN 0.257 nan 8.240 nan 0.000 0.537 204 T N 3.363 117.930 114.554 0.020 0.000 2.867 204 T HA 0.401 4.751 4.350 0.000 0.000 0.297 204 T C 1.551 176.276 174.700 0.042 0.000 0.989 204 T CA 0.600 62.718 62.100 0.029 0.000 1.159 204 T CB 0.415 69.303 68.868 0.032 0.000 0.928 204 T HN 0.960 nan 8.240 nan 0.000 0.538 205 G N 2.339 111.168 108.800 0.048 0.000 2.232 205 G HA2 -0.236 3.724 3.960 0.000 0.000 0.226 205 G HA3 -0.236 3.724 3.960 0.000 0.000 0.226 205 G C 0.167 175.103 174.900 0.059 0.000 0.996 205 G CA -0.260 44.880 45.100 0.066 0.000 0.626 205 G HN 0.769 nan 8.290 nan 0.000 0.509 206 V N 1.871 121.812 119.914 0.044 0.000 2.488 206 V HA 0.404 4.524 4.120 0.000 0.000 0.277 206 V C 1.710 177.823 176.094 0.032 0.000 1.046 206 V CA 0.215 62.542 62.300 0.044 0.000 0.986 206 V CB 1.509 33.355 31.823 0.038 0.000 0.989 206 V HN 0.163 nan 8.190 nan 0.000 0.475 207 V N 3.075 123.007 119.914 0.031 0.000 2.341 207 V HA 0.118 4.238 4.120 0.000 0.000 0.240 207 V C 0.651 176.735 176.094 -0.018 0.000 1.035 207 V CA 1.428 63.733 62.300 0.007 0.000 1.033 207 V CB -0.040 31.790 31.823 0.011 0.000 0.678 207 V HN 1.007 nan 8.190 nan 0.000 0.464 208 D N -2.817 117.573 120.400 -0.017 0.000 2.713 208 D HA 0.317 4.957 4.640 0.000 0.000 0.306 208 D C -1.613 174.667 176.300 -0.032 0.000 1.299 208 D CA -0.347 53.593 54.000 -0.100 0.000 0.823 208 D CB 1.969 42.645 40.800 -0.207 0.000 1.353 208 D HN 0.518 nan 8.370 nan 0.000 0.447 209 H N -2.735 116.317 119.070 -0.030 0.000 2.907 209 H HA 0.625 5.181 4.556 0.000 0.000 0.361 209 H C 0.653 176.014 175.328 0.056 0.000 1.194 209 H CA -0.753 55.296 56.048 0.002 0.000 1.152 209 H CB 1.286 31.029 29.762 -0.032 0.000 1.867 209 H HN 0.319 nan 8.280 nan 0.000 0.561 210 G N 0.249 109.207 108.800 0.263 0.000 3.124 210 G HA2 0.148 4.108 3.960 0.000 0.000 0.212 210 G HA3 0.148 4.108 3.960 0.000 0.000 0.212 210 G C -0.070 175.088 174.900 0.431 0.000 1.181 210 G CA -0.171 45.125 45.100 0.326 0.000 0.803 210 G HN 0.536 nan 8.290 nan 0.000 0.529 211 I N 1.252 122.116 120.570 0.490 0.000 2.301 211 I HA 0.297 4.467 4.170 0.000 0.000 0.292 211 I C -0.830 175.544 176.117 0.428 0.000 1.046 211 I CA -0.741 60.797 61.300 0.396 0.000 1.282 211 I CB 1.017 39.157 38.000 0.234 0.000 1.409 211 I HN -0.162 nan 8.210 nan 0.000 0.484 212 F N 6.358 126.326 119.950 0.031 0.000 2.361 212 F HA 0.421 4.949 4.527 0.000 0.000 0.364 212 F C 0.141 175.944 175.800 0.005 0.000 1.120 212 F CA -0.923 57.080 58.000 0.005 0.000 1.102 212 F CB 1.145 40.136 39.000 -0.014 0.000 1.183 212 F HN 0.032 nan 8.300 nan 0.000 0.476 213 V N 4.196 124.192 119.914 0.136 0.000 2.459 213 V HA 0.306 4.426 4.120 0.000 0.000 0.295 213 V C 0.160 176.286 176.094 0.053 0.000 1.029 213 V CA -1.165 61.181 62.300 0.078 0.000 0.874 213 V CB 1.533 33.386 31.823 0.050 0.000 0.985 213 V HN 0.779 nan 8.190 nan 0.000 0.438 214 N N 3.489 122.215 118.700 0.043 0.000 2.708 214 N HA -0.222 4.518 4.740 0.000 0.000 0.249 214 N C 0.564 176.095 175.510 0.034 0.000 1.097 214 N CA 1.386 54.455 53.050 0.030 0.000 0.710 214 N CB -0.630 37.867 38.487 0.018 0.000 1.032 214 N HN 0.760 nan 8.380 nan 0.000 0.551 215 M N -1.618 118.017 119.600 0.059 0.000 2.491 215 M HA 0.038 4.518 4.480 0.000 0.000 0.259 215 M C 0.205 176.540 176.300 0.058 0.000 1.163 215 M CA 0.470 55.810 55.300 0.066 0.000 1.109 215 M CB 0.418 33.089 32.600 0.119 0.000 1.353 215 M HN -0.147 nan 8.290 nan 0.000 0.500 216 T N 1.584 116.167 114.554 0.048 0.000 2.761 216 T HA 0.165 4.515 4.350 0.000 0.000 0.296 216 T C 0.499 175.200 174.700 0.002 0.000 0.934 216 T CA -0.038 62.072 62.100 0.017 0.000 1.091 216 T CB 0.806 69.675 68.868 0.002 0.000 0.896 216 T HN 0.227 nan 8.240 nan 0.000 0.515 217 N N 1.714 120.407 118.700 -0.012 0.000 2.278 217 N HA 0.125 4.865 4.740 0.000 0.000 0.181 217 N C -0.064 175.430 175.510 -0.027 0.000 1.023 217 N CA 0.322 53.364 53.050 -0.014 0.000 0.862 217 N CB 0.445 38.922 38.487 -0.016 0.000 1.003 217 N HN 0.313 nan 8.380 nan 0.000 0.431 218 V N 0.094 119.969 119.914 -0.065 0.000 2.789 218 V HA 0.776 4.896 4.120 0.000 0.000 0.311 218 V C -1.167 174.873 176.094 -0.091 0.000 1.073 218 V CA -1.073 61.176 62.300 -0.085 0.000 0.921 218 V CB 1.777 33.483 31.823 -0.195 0.000 1.009 218 V HN 0.132 nan 8.190 nan 0.000 0.426 219 A N 5.064 127.849 122.820 -0.058 0.000 2.356 219 A HA 0.929 5.249 4.320 0.000 0.000 0.310 219 A C -1.181 176.382 177.584 -0.035 0.000 1.075 219 A CA -0.538 51.466 52.037 -0.055 0.000 0.746 219 A CB 1.168 20.144 19.000 -0.040 0.000 1.221 219 A HN 0.787 nan 8.150 nan 0.000 0.443 220 L N 3.633 124.834 121.223 -0.037 0.000 2.298 220 L HA 0.514 4.854 4.340 0.000 0.000 0.284 220 L C -0.917 175.941 176.870 -0.020 0.000 1.013 220 L CA -0.607 54.227 54.840 -0.009 0.000 0.824 220 L CB 1.190 43.256 42.059 0.012 0.000 1.221 220 L HN 0.445 nan 8.230 nan 0.000 0.418 221 I N 2.495 123.053 120.570 -0.021 0.000 2.355 221 I HA 0.235 4.405 4.170 0.000 0.000 0.288 221 I C 0.457 176.545 176.117 -0.048 0.000 0.999 221 I CA -0.332 60.945 61.300 -0.038 0.000 1.163 221 I CB 1.648 39.627 38.000 -0.035 0.000 1.316 221 I HN 0.599 nan 8.210 nan 0.000 0.454 222 S N 4.776 120.431 115.700 -0.076 0.000 2.475 222 S HA 0.710 5.180 4.470 0.000 0.000 0.281 222 S C 0.078 174.583 174.600 -0.158 0.000 1.198 222 S CA -0.707 57.434 58.200 -0.098 0.000 1.063 222 S CB 1.188 64.321 63.200 -0.112 0.000 0.972 222 S HN 0.708 nan 8.310 nan 0.000 0.486 223 K N 1.608 121.935 120.400 -0.121 0.000 2.106 223 K HA 0.398 4.718 4.320 0.000 0.000 0.246 223 K C 0.824 177.346 176.600 -0.131 0.000 0.987 223 K CA -0.630 55.574 56.287 -0.138 0.000 0.904 223 K CB -0.256 32.224 32.500 -0.032 0.000 1.071 223 K HN 0.847 nan 8.250 nan 0.000 0.453 224 H N 0.914 120.014 119.070 0.050 0.000 2.353 224 H HA -0.133 4.423 4.556 0.000 0.000 0.300 224 H C 1.230 176.634 175.328 0.126 0.000 1.090 224 H CA 2.330 58.461 56.048 0.139 0.000 1.327 224 H CB 0.115 29.977 29.762 0.167 0.000 1.383 224 H HN 0.946 nan 8.280 nan 0.000 0.508 225 D N -0.446 120.064 120.400 0.182 0.000 2.407 225 D HA 0.003 4.643 4.640 0.000 0.000 0.234 225 D C 1.604 177.944 176.300 0.068 0.000 1.029 225 D CA 0.960 55.023 54.000 0.105 0.000 0.937 225 D CB -0.382 40.462 40.800 0.075 0.000 0.882 225 D HN 0.527 nan 8.370 nan 0.000 0.531 226 G N -1.148 107.690 108.800 0.064 0.000 2.308 226 G HA2 -0.270 3.690 3.960 0.000 0.000 0.221 226 G HA3 -0.270 3.690 3.960 0.000 0.000 0.221 226 G C 0.631 175.539 174.900 0.013 0.000 1.032 226 G CA 0.123 45.243 45.100 0.034 0.000 0.623 226 G HN 0.513 nan 8.290 nan 0.000 0.506 227 T N 1.077 115.639 114.554 0.014 0.000 2.906 227 T HA 0.413 4.763 4.350 0.000 0.000 0.320 227 T C 0.246 174.942 174.700 -0.006 0.000 1.088 227 T CA 0.826 62.930 62.100 0.006 0.000 1.120 227 T CB 1.590 70.465 68.868 0.011 0.000 1.000 227 T HN 0.724 nan 8.240 nan 0.000 0.550 228 V N 3.089 123.003 119.914 0.000 0.000 2.407 228 V HA 0.564 4.684 4.120 0.000 0.000 0.291 228 V C 0.560 176.660 176.094 0.009 0.000 1.018 228 V CA -0.938 61.362 62.300 -0.001 0.000 0.842 228 V CB 0.989 32.818 31.823 0.009 0.000 0.996 228 V HN 0.946 nan 8.190 nan 0.000 0.426 229 L N 3.514 124.739 121.223 0.002 0.000 2.361 229 L HA 0.743 5.083 4.340 0.000 0.000 0.278 229 L C 0.607 177.487 176.870 0.017 0.000 1.113 229 L CA 0.030 54.875 54.840 0.009 0.000 0.849 229 L CB -0.045 42.014 42.059 0.001 0.000 1.155 229 L HN 0.779 nan 8.230 nan 0.000 0.452 230 T N 5.590 120.162 114.554 0.029 0.000 2.744 230 T HA 0.713 5.063 4.350 0.000 0.000 0.291 230 T C -0.090 174.628 174.700 0.031 0.000 0.957 230 T CA 0.009 62.135 62.100 0.043 0.000 1.002 230 T CB 0.395 69.308 68.868 0.075 0.000 0.919 230 T HN 0.570 nan 8.240 nan 0.000 0.468 231 L N 4.183 125.417 121.223 0.019 0.000 2.322 231 L HA 0.584 4.924 4.340 0.000 0.000 0.281 231 L C 0.058 176.936 176.870 0.013 0.000 1.014 231 L CA -1.078 53.770 54.840 0.013 0.000 0.815 231 L CB 1.205 43.265 42.059 0.002 0.000 1.247 231 L HN 0.483 nan 8.230 nan 0.000 0.421 232 N N 1.472 120.183 118.700 0.019 0.000 2.319 232 N HA 0.439 5.179 4.740 0.000 0.000 0.305 232 N C 0.049 175.567 175.510 0.014 0.000 1.103 232 N CA -0.554 52.508 53.050 0.020 0.000 0.815 232 N CB 1.803 40.311 38.487 0.035 0.000 1.288 232 N HN 0.590 nan 8.380 nan 0.000 0.493 233 K N 0.000 120.407 120.400 0.012 0.000 2.780 233 K HA 0.000 4.320 4.320 0.000 0.000 0.191 233 K CA 0.000 56.294 56.287 0.011 0.000 0.838 233 K CB 0.000 nan 32.500 nan 0.000 1.064 233 K HN 0.000 nan 8.250 nan 0.000 0.543