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 1lgc_1_E DATA FIRST_RESID 1 DATA SEQUENCE TETTSFSITK FGPDQPNLIF QGDGYTTKER LTLTKAVRNT VGRALYSSPI DATA SEQUENCE HIWDSKTGNV ANFVTSFTFV IDAPNSYNVA DGFTFFIAPV DTKPQTGGGY DATA SEQUENCE LGVFNSKDYD KTSQTVAVEF DTFYNTAWDP SNGDRHIGID VNSIKSINTK DATA SEQUENCE SWKLQNGKEA NVVIAFNGAT NVLTVSLTYP N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.751 174.700 0.085 0.000 1.109 1 T CA 0.000 62.143 62.100 0.072 0.000 1.349 1 T CB 0.000 68.903 68.868 0.058 0.000 0.612 2 E N 0.568 120.826 120.200 0.095 0.000 2.422 2 E HA 0.482 4.832 4.350 0.000 0.000 0.289 2 E C -1.728 174.933 176.600 0.101 0.000 0.985 2 E CA -0.592 55.873 56.400 0.109 0.000 0.812 2 E CB 2.268 32.076 29.700 0.180 0.000 1.226 2 E HN 0.687 nan 8.360 nan 0.000 0.419 3 T N 1.008 115.616 114.554 0.090 0.000 2.900 3 T HA 0.651 5.001 4.350 0.000 0.000 0.303 3 T C -1.076 173.680 174.700 0.094 0.000 1.142 3 T CA -0.538 61.614 62.100 0.087 0.000 1.007 3 T CB 2.075 70.985 68.868 0.071 0.000 1.156 3 T HN 0.337 nan 8.240 nan 0.000 0.490 4 T N 1.713 116.327 114.554 0.100 0.000 3.105 4 T HA 0.712 5.062 4.350 0.000 0.000 0.321 4 T C -1.232 173.532 174.700 0.107 0.000 1.135 4 T CA -0.699 61.478 62.100 0.127 0.000 1.053 4 T CB 1.542 70.501 68.868 0.152 0.000 1.133 4 T HN 0.643 nan 8.240 nan 0.000 0.463 5 S N 1.883 117.658 115.700 0.126 0.000 2.588 5 S HA 0.947 5.417 4.470 0.000 0.000 0.269 5 S C -1.632 173.062 174.600 0.157 0.000 1.157 5 S CA -1.109 57.119 58.200 0.047 0.000 0.824 5 S CB 1.678 64.882 63.200 0.007 0.000 1.126 5 S HN 0.926 nan 8.310 nan 0.000 0.464 6 F N -1.449 118.402 119.950 -0.166 0.000 2.829 6 F HA 0.786 5.314 4.527 0.000 0.000 0.319 6 F C -1.225 174.520 175.800 -0.091 0.000 1.153 6 F CA -0.811 57.103 58.000 -0.143 0.000 0.912 6 F CB 0.727 39.554 39.000 -0.287 0.000 1.292 6 F HN 0.712 nan 8.300 nan 0.000 0.447 7 S N 1.129 116.897 115.700 0.114 0.000 2.543 7 S HA 0.855 5.325 4.470 0.000 0.000 0.271 7 S C -1.592 173.047 174.600 0.064 0.000 1.148 7 S CA -0.654 57.561 58.200 0.025 0.000 0.914 7 S CB 1.542 64.731 63.200 -0.018 0.000 1.096 7 S HN 0.889 nan 8.310 nan 0.000 0.471 8 I N 2.565 123.141 120.570 0.011 0.000 2.468 8 I HA 0.344 4.514 4.170 0.000 0.000 0.284 8 I C 0.159 176.134 176.117 -0.236 0.000 1.038 8 I CA -0.616 60.542 61.300 -0.236 0.000 1.083 8 I CB 2.429 40.084 38.000 -0.576 0.000 1.223 8 I HN 0.818 nan 8.210 nan 0.000 0.443 9 T N 3.234 117.697 114.554 -0.152 0.000 3.054 9 T HA 0.241 4.591 4.350 0.000 0.000 0.255 9 T C 0.410 175.123 174.700 0.020 0.000 1.035 9 T CA 0.128 62.222 62.100 -0.010 0.000 0.941 9 T CB 0.044 68.921 68.868 0.015 0.000 1.026 9 T HN 0.269 nan 8.240 nan 0.000 0.533 10 K N 1.673 122.019 120.400 -0.090 0.000 2.761 10 K HA 0.281 4.601 4.320 0.000 0.000 0.257 10 K C -1.538 175.031 176.600 -0.053 0.000 1.053 10 K CA -0.477 55.825 56.287 0.025 0.000 1.035 10 K CB 0.623 33.137 32.500 0.023 0.000 1.267 10 K HN 0.101 nan 8.250 nan 0.000 0.505 11 F N 1.667 121.664 119.950 0.079 0.000 2.552 11 F HA 0.105 4.632 4.527 0.000 0.000 0.342 11 F C 1.723 177.570 175.800 0.078 0.000 1.257 11 F CA 0.252 58.309 58.000 0.096 0.000 1.058 11 F CB -0.282 38.781 39.000 0.105 0.000 1.288 11 F HN 0.480 nan 8.300 nan 0.000 0.627 12 G N 3.698 112.561 108.800 0.104 0.000 2.716 12 G HA2 0.165 4.125 3.960 0.000 0.000 0.251 12 G HA3 0.165 4.125 3.960 0.000 0.000 0.251 12 G C -1.711 173.256 174.900 0.112 0.000 1.224 12 G CA -0.918 44.237 45.100 0.091 0.000 0.891 12 G HN 0.348 nan 8.290 nan 0.000 0.561 13 P HA 0.009 nan 4.420 nan 0.000 0.214 13 P C 0.321 177.666 177.300 0.074 0.000 1.162 13 P CA 0.747 63.886 63.100 0.066 0.000 0.871 13 P CB 0.214 31.942 31.700 0.047 0.000 0.783 14 D N -0.249 120.193 120.400 0.069 0.000 2.325 14 D HA 0.216 4.856 4.640 0.000 0.000 0.251 14 D C -0.124 176.234 176.300 0.097 0.000 1.196 14 D CA 0.254 54.297 54.000 0.072 0.000 0.866 14 D CB 0.045 40.873 40.800 0.046 0.000 1.101 14 D HN -0.192 nan 8.370 nan 0.000 0.476 15 Q N 3.933 123.821 119.800 0.146 0.000 3.761 15 Q HA 0.238 4.578 4.340 0.000 0.000 0.206 15 Q C -2.264 173.821 176.000 0.143 0.000 0.900 15 Q CA -1.016 54.891 55.803 0.172 0.000 0.737 15 Q CB 1.339 30.268 28.738 0.319 0.000 1.454 15 Q HN 0.260 nan 8.270 nan 0.000 0.448 16 P HA -0.005 nan 4.420 nan 0.000 0.241 16 P C 0.052 177.290 177.300 -0.103 0.000 1.191 16 P CA 0.436 63.528 63.100 -0.012 0.000 0.771 16 P CB 0.374 32.066 31.700 -0.014 0.000 0.929 17 N N -0.166 118.464 118.700 -0.116 0.000 2.314 17 N HA 0.076 4.816 4.740 0.000 0.000 0.200 17 N C -0.081 175.230 175.510 -0.332 0.000 1.135 17 N CA -0.052 52.858 53.050 -0.234 0.000 0.835 17 N CB -0.325 38.065 38.487 -0.161 0.000 0.989 17 N HN 0.121 nan 8.380 nan 0.000 0.478 18 L N 0.371 121.410 121.223 -0.306 0.000 2.350 18 L HA 0.591 4.931 4.340 0.000 0.000 0.260 18 L C -0.835 175.636 176.870 -0.666 0.000 1.015 18 L CA -0.857 53.707 54.840 -0.461 0.000 0.821 18 L CB 2.425 44.224 42.059 -0.434 0.000 1.370 18 L HN -0.024 nan 8.230 nan 0.000 0.416 19 I N 2.217 122.377 120.570 -0.683 0.000 2.382 19 I HA 0.345 4.515 4.170 0.000 0.000 0.286 19 I C -1.218 174.549 176.117 -0.583 0.000 1.002 19 I CA -0.406 60.573 61.300 -0.535 0.000 1.135 19 I CB 1.173 38.999 38.000 -0.291 0.000 1.288 19 I HN 0.275 nan 8.210 nan 0.000 0.448 20 F N 4.718 124.668 119.950 -0.000 0.000 2.405 20 F HA 0.487 5.014 4.527 0.000 0.000 0.355 20 F C 0.402 176.209 175.800 0.011 0.000 1.121 20 F CA -0.498 57.513 58.000 0.018 0.000 1.112 20 F CB 1.008 40.034 39.000 0.044 0.000 1.126 20 F HN 0.395 nan 8.300 nan 0.000 0.481 21 Q N 1.229 121.126 119.800 0.163 0.000 2.348 21 Q HA 0.676 5.016 4.340 0.000 0.000 0.271 21 Q C 0.487 176.543 176.000 0.094 0.000 1.067 21 Q CA -0.564 55.292 55.803 0.090 0.000 0.839 21 Q CB 2.447 31.206 28.738 0.035 0.000 1.354 21 Q HN 0.921 nan 8.270 nan 0.000 0.447 22 G N 1.678 110.516 108.800 0.062 0.000 2.569 22 G HA2 -0.303 3.657 3.960 0.000 0.000 0.259 22 G HA3 -0.303 3.657 3.960 0.000 0.000 0.259 22 G C -0.375 174.575 174.900 0.084 0.000 1.263 22 G CA 0.153 45.285 45.100 0.055 0.000 0.928 22 G HN 0.745 nan 8.290 nan 0.000 0.572 23 D N 1.460 121.914 120.400 0.089 0.000 2.324 23 D HA 0.364 5.004 4.640 0.000 0.000 0.235 23 D C 1.420 177.836 176.300 0.193 0.000 1.095 23 D CA 0.910 54.990 54.000 0.133 0.000 0.871 23 D CB -0.408 40.471 40.800 0.131 0.000 0.906 23 D HN 0.837 nan 8.370 nan 0.000 0.522 24 G N 0.832 109.721 108.800 0.148 0.000 2.327 24 G HA2 0.262 4.222 3.960 0.000 0.000 0.278 24 G HA3 0.262 4.222 3.960 0.000 0.000 0.278 24 G C -0.146 174.790 174.900 0.060 0.000 1.145 24 G CA -0.085 45.091 45.100 0.127 0.000 1.097 24 G HN 0.226 nan 8.290 nan 0.000 0.430 25 Y N 0.609 120.799 120.300 -0.183 0.000 3.203 25 Y HA 0.887 5.437 4.550 0.000 0.000 0.326 25 Y C 0.206 175.847 175.900 -0.431 0.000 1.438 25 Y CA -0.979 56.873 58.100 -0.413 0.000 0.937 25 Y CB 0.902 39.217 38.460 -0.240 0.000 1.296 25 Y HN 0.439 nan 8.280 nan 0.000 0.766 26 T N -0.352 114.150 114.554 -0.087 0.000 3.012 26 T HA 0.623 4.973 4.350 0.000 0.000 0.330 26 T C -1.649 173.123 174.700 0.119 0.000 1.321 26 T CA -0.188 61.857 62.100 -0.091 0.000 1.067 26 T CB 1.323 70.145 68.868 -0.077 0.000 1.235 26 T HN 0.964 nan 8.240 nan 0.000 0.479 27 T N 3.234 117.826 114.554 0.064 0.000 3.003 27 T HA 0.411 4.761 4.350 0.000 0.000 0.354 27 T C -0.733 174.010 174.700 0.072 0.000 1.651 27 T CA -0.633 61.535 62.100 0.113 0.000 1.103 27 T CB 1.535 70.532 68.868 0.215 0.000 1.450 27 T HN 0.943 nan 8.240 nan 0.000 0.484 28 K N 1.715 122.160 120.400 0.075 0.000 3.160 28 K HA -0.204 4.116 4.320 0.000 0.000 0.280 28 K C 0.158 176.807 176.600 0.081 0.000 1.154 28 K CA 1.675 58.000 56.287 0.065 0.000 0.822 28 K CB -1.200 31.330 32.500 0.050 0.000 1.239 28 K HN 0.901 nan 8.250 nan 0.000 0.489 29 E N -1.931 118.333 120.200 0.106 0.000 3.170 29 E HA -0.271 4.079 4.350 0.000 0.000 0.284 29 E C -0.378 176.359 176.600 0.229 0.000 0.967 29 E CA 1.304 57.797 56.400 0.155 0.000 0.919 29 E CB -0.599 29.171 29.700 0.117 0.000 1.469 29 E HN 0.471 nan 8.360 nan 0.000 0.444 30 R N 0.596 121.185 120.500 0.148 0.000 2.494 30 R HA 0.391 4.731 4.340 0.000 0.000 0.305 30 R C -0.727 175.537 176.300 -0.059 0.000 0.959 30 R CA -0.949 55.184 56.100 0.055 0.000 0.864 30 R CB 1.096 31.392 30.300 -0.005 0.000 1.159 30 R HN -0.022 nan 8.270 nan 0.000 0.446 31 L N 3.690 124.723 121.223 -0.316 0.000 2.325 31 L HA 0.233 4.573 4.340 0.000 0.000 0.284 31 L C -0.373 176.323 176.870 -0.291 0.000 1.089 31 L CA 0.347 54.969 54.840 -0.364 0.000 0.836 31 L CB 0.877 42.471 42.059 -0.775 0.000 1.184 31 L HN 0.646 nan 8.230 nan 0.000 0.444 32 T N 3.386 117.730 114.554 -0.351 0.000 2.727 32 T HA 0.335 4.685 4.350 0.000 0.000 0.298 32 T C 1.263 175.777 174.700 -0.310 0.000 0.942 32 T CA -0.582 61.257 62.100 -0.434 0.000 0.997 32 T CB 0.545 68.855 68.868 -0.931 0.000 0.917 32 T HN 0.652 nan 8.240 nan 0.000 0.487 33 L N 2.157 123.297 121.223 -0.137 0.000 2.307 33 L HA 0.219 4.559 4.340 0.000 0.000 0.211 33 L C 0.627 177.488 176.870 -0.015 0.000 1.099 33 L CA 0.472 55.294 54.840 -0.030 0.000 0.816 33 L CB 0.247 42.337 42.059 0.052 0.000 0.952 33 L HN 0.735 nan 8.230 nan 0.000 0.455 34 T N -0.491 114.044 114.554 -0.032 0.000 3.225 34 T HA 0.226 4.576 4.350 0.000 0.000 0.356 34 T C -0.939 173.767 174.700 0.011 0.000 1.460 34 T CA -0.809 61.301 62.100 0.015 0.000 1.126 34 T CB 2.551 71.453 68.868 0.056 0.000 1.321 34 T HN -0.214 nan 8.240 nan 0.000 0.478 35 K N 1.814 122.244 120.400 0.050 0.000 2.156 35 K HA 0.627 4.947 4.320 0.000 0.000 0.271 35 K C 0.332 176.971 176.600 0.065 0.000 0.995 35 K CA -0.711 55.615 56.287 0.065 0.000 0.890 35 K CB 1.578 34.155 32.500 0.128 0.000 1.073 35 K HN 0.843 nan 8.250 nan 0.000 0.454 36 A N 3.245 126.100 122.820 0.058 0.000 2.858 36 A HA 0.119 4.439 4.320 0.000 0.000 0.290 36 A C -0.083 177.531 177.584 0.052 0.000 1.683 36 A CA 0.287 52.357 52.037 0.056 0.000 1.180 36 A CB -0.858 18.173 19.000 0.052 0.000 0.954 36 A HN 0.316 nan 8.150 nan 0.000 0.592 37 V N 2.829 122.773 119.914 0.051 0.000 3.159 37 V HA 0.461 4.581 4.120 0.000 0.000 0.308 37 V C 0.037 176.152 176.094 0.035 0.000 1.190 37 V CA -1.386 60.940 62.300 0.043 0.000 1.037 37 V CB 1.843 33.695 31.823 0.048 0.000 1.060 37 V HN 0.796 nan 8.190 nan 0.000 0.437 38 R N 0.853 121.369 120.500 0.026 0.000 2.801 38 R HA 0.144 4.484 4.340 0.000 0.000 0.273 38 R C 0.714 177.024 176.300 0.017 0.000 1.080 38 R CA -0.373 55.736 56.100 0.016 0.000 1.197 38 R CB -0.594 29.713 30.300 0.012 0.000 1.109 38 R HN 0.870 nan 8.270 nan 0.000 0.535 39 N N 0.079 118.783 118.700 0.008 0.000 2.745 39 N HA -0.204 4.536 4.740 0.000 0.000 0.266 39 N C -0.797 174.725 175.510 0.019 0.000 0.953 39 N CA 1.145 54.201 53.050 0.011 0.000 0.854 39 N CB -0.282 38.210 38.487 0.009 0.000 0.927 39 N HN 0.623 nan 8.380 nan 0.000 0.568 40 T N -3.751 110.819 114.554 0.027 0.000 2.912 40 T HA 0.685 5.035 4.350 0.000 0.000 0.280 40 T C 0.024 174.744 174.700 0.033 0.000 0.989 40 T CA -0.872 61.249 62.100 0.035 0.000 0.995 40 T CB 2.098 70.996 68.868 0.050 0.000 1.077 40 T HN -0.093 nan 8.240 nan 0.000 0.531 41 V N 0.345 120.279 119.914 0.033 0.000 2.711 41 V HA 0.754 4.874 4.120 0.000 0.000 0.304 41 V C 0.210 176.324 176.094 0.034 0.000 1.097 41 V CA -0.741 61.573 62.300 0.023 0.000 0.906 41 V CB 1.748 33.572 31.823 0.002 0.000 1.015 41 V HN 1.379 nan 8.190 nan 0.000 0.427 42 G N 4.095 112.916 108.800 0.035 0.000 2.617 42 G HA2 0.820 4.780 3.960 0.000 0.000 0.306 42 G HA3 0.820 4.780 3.960 0.000 0.000 0.306 42 G C -1.062 173.865 174.900 0.045 0.000 1.360 42 G CA -0.724 44.408 45.100 0.053 0.000 0.983 42 G HN 0.567 nan 8.290 nan 0.000 0.496 43 R N 0.083 120.626 120.500 0.071 0.000 2.774 43 R HA 0.838 5.178 4.340 0.000 0.000 0.272 43 R C -1.272 175.095 176.300 0.111 0.000 1.000 43 R CA -1.037 55.107 56.100 0.074 0.000 0.906 43 R CB 2.664 32.998 30.300 0.058 0.000 1.227 43 R HN 0.850 nan 8.270 nan 0.000 0.468 44 A N 2.086 124.945 122.820 0.065 0.000 2.491 44 A HA 0.570 4.890 4.320 0.000 0.000 0.293 44 A C -1.352 176.167 177.584 -0.108 0.000 1.047 44 A CA -0.757 51.275 52.037 -0.009 0.000 0.735 44 A CB 1.071 20.146 19.000 0.124 0.000 1.281 44 A HN 0.552 nan 8.150 nan 0.000 0.398 45 L N 0.714 121.820 121.223 -0.194 0.000 2.341 45 L HA 0.642 4.982 4.340 0.000 0.000 0.267 45 L C -0.245 176.501 176.870 -0.207 0.000 1.009 45 L CA -1.115 53.600 54.840 -0.208 0.000 0.819 45 L CB 1.254 43.183 42.059 -0.217 0.000 1.323 45 L HN 0.712 nan 8.230 nan 0.000 0.425 46 Y N 0.629 120.749 120.300 -0.299 0.000 2.511 46 Y HA 0.008 4.559 4.550 0.000 0.000 0.332 46 Y C 1.537 177.234 175.900 -0.338 0.000 1.177 46 Y CA 0.738 58.589 58.100 -0.415 0.000 1.422 46 Y CB 1.492 39.604 38.460 -0.580 0.000 1.271 46 Y HN 0.800 nan 8.280 nan 0.000 0.550 47 S N 2.633 117.770 115.700 -0.938 0.000 2.354 47 S HA -0.130 4.340 4.470 0.000 0.000 0.219 47 S C 0.662 174.936 174.600 -0.542 0.000 1.035 47 S CA 1.401 59.193 58.200 -0.679 0.000 1.037 47 S CB -0.524 62.299 63.200 -0.628 0.000 0.956 47 S HN 0.741 nan 8.310 nan 0.000 0.428 48 S N 3.562 118.855 115.700 -0.678 0.000 2.533 48 S HA 0.279 4.749 4.470 0.000 0.000 0.282 48 S C -2.343 172.191 174.600 -0.111 0.000 1.304 48 S CA -0.849 57.178 58.200 -0.289 0.000 1.063 48 S CB 0.907 64.014 63.200 -0.156 0.000 0.881 48 S HN 0.490 nan 8.310 nan 0.000 0.493 49 P HA 0.230 nan 4.420 nan 0.000 0.276 49 P C -0.261 177.044 177.300 0.009 0.000 1.243 49 P CA -0.428 62.644 63.100 -0.046 0.000 0.768 49 P CB 0.257 31.918 31.700 -0.064 0.000 0.856 50 I N 0.023 120.612 120.570 0.032 0.000 2.532 50 I HA 0.300 4.470 4.170 0.000 0.000 0.292 50 I C 0.252 176.414 176.117 0.074 0.000 1.014 50 I CA -0.742 60.597 61.300 0.064 0.000 1.340 50 I CB 0.843 38.873 38.000 0.050 0.000 1.422 50 I HN 0.403 nan 8.210 nan 0.000 0.528 51 H N 5.258 124.314 119.070 -0.023 0.000 2.969 51 H HA 0.207 4.763 4.556 0.000 0.000 0.269 51 H C 0.441 175.765 175.328 -0.007 0.000 1.223 51 H CA -0.451 55.569 56.048 -0.045 0.000 1.400 51 H CB 1.248 30.989 29.762 -0.034 0.000 1.500 51 H HN 0.794 nan 8.280 nan 0.000 0.486 52 I N 6.332 126.852 120.570 -0.084 0.000 2.406 52 I HA -0.062 4.108 4.170 0.000 0.000 0.249 52 I C 0.105 176.257 176.117 0.057 0.000 1.122 52 I CA 0.618 61.906 61.300 -0.020 0.000 1.431 52 I CB 0.169 38.180 38.000 0.019 0.000 1.087 52 I HN 0.548 nan 8.210 nan 0.000 0.424 53 W N -0.241 120.893 121.300 -0.276 0.000 3.217 53 W HA 0.388 5.048 4.660 0.000 0.000 0.323 53 W C -1.535 174.798 176.519 -0.310 0.000 1.216 53 W CA -1.168 56.044 57.345 -0.223 0.000 1.194 53 W CB 0.314 29.747 29.460 -0.045 0.000 1.397 53 W HN -0.214 nan 8.180 nan 0.000 0.537 54 D N 2.182 122.575 120.400 -0.011 0.000 2.329 54 D HA 0.185 4.825 4.640 0.000 0.000 0.232 54 D C 1.344 177.755 176.300 0.186 0.000 1.088 54 D CA 0.119 54.124 54.000 0.008 0.000 0.835 54 D CB 1.996 42.863 40.800 0.112 0.000 1.078 54 D HN 0.404 nan 8.370 nan 0.000 0.495 55 S N 4.724 120.419 115.700 -0.009 0.000 2.335 55 S HA -0.165 4.306 4.470 0.000 0.000 0.216 55 S C 1.669 176.380 174.600 0.185 0.000 1.032 55 S CA 0.510 58.825 58.200 0.191 0.000 1.000 55 S CB -0.132 63.066 63.200 -0.003 0.000 0.928 55 S HN 0.451 nan 8.310 nan 0.000 0.434 56 K N 1.367 121.826 120.400 0.100 0.000 2.189 56 K HA -0.106 4.214 4.320 0.000 0.000 0.207 56 K C 1.395 178.052 176.600 0.096 0.000 1.046 56 K CA 1.833 58.171 56.287 0.085 0.000 0.928 56 K CB -0.961 31.573 32.500 0.056 0.000 0.720 56 K HN 0.656 nan 8.250 nan 0.000 0.458 57 T N -1.422 113.202 114.554 0.117 0.000 3.132 57 T HA 0.241 4.591 4.350 0.000 0.000 0.274 57 T C 1.053 175.830 174.700 0.128 0.000 1.011 57 T CA 0.271 62.435 62.100 0.106 0.000 0.899 57 T CB 0.869 69.793 68.868 0.093 0.000 1.089 57 T HN 0.352 nan 8.240 nan 0.000 0.543 58 G N 2.504 111.413 108.800 0.181 0.000 2.230 58 G HA2 -0.359 3.601 3.960 0.000 0.000 0.270 58 G HA3 -0.359 3.601 3.960 0.000 0.000 0.270 58 G C 0.197 175.203 174.900 0.176 0.000 0.987 58 G CA 0.708 45.925 45.100 0.195 0.000 0.664 58 G HN 0.601 nan 8.290 nan 0.000 0.539 59 N N -1.194 117.612 118.700 0.176 0.000 2.294 59 N HA 0.556 5.296 4.740 0.000 0.000 0.248 59 N C 0.035 175.672 175.510 0.211 0.000 1.300 59 N CA 0.275 53.414 53.050 0.149 0.000 0.925 59 N CB 0.817 39.377 38.487 0.121 0.000 1.188 59 N HN 0.197 nan 8.380 nan 0.000 0.512 60 V N -1.005 119.020 119.914 0.185 0.000 3.114 60 V HA 0.713 4.833 4.120 0.000 0.000 0.308 60 V C -0.759 175.480 176.094 0.241 0.000 1.168 60 V CA -1.112 61.342 62.300 0.256 0.000 1.015 60 V CB 1.889 33.859 31.823 0.245 0.000 1.050 60 V HN 0.800 nan 8.190 nan 0.000 0.433 61 A N 2.370 125.365 122.820 0.292 0.000 2.309 61 A HA 0.634 4.954 4.320 0.000 0.000 0.298 61 A C -0.004 177.841 177.584 0.435 0.000 1.165 61 A CA -0.575 51.629 52.037 0.277 0.000 0.821 61 A CB 0.174 19.299 19.000 0.208 0.000 1.102 61 A HN 0.821 nan 8.150 nan 0.000 0.500 62 N N 0.496 119.387 118.700 0.318 0.000 2.445 62 N HA 0.662 5.402 4.740 0.000 0.000 0.264 62 N C -0.793 174.968 175.510 0.417 0.000 1.227 62 N CA 0.464 53.691 53.050 0.296 0.000 0.963 62 N CB 1.163 39.718 38.487 0.114 0.000 1.188 62 N HN 0.684 nan 8.380 nan 0.000 0.491 63 F N -2.203 117.881 119.950 0.224 0.000 2.744 63 F HA 0.596 5.123 4.527 0.000 0.000 0.311 63 F C -1.606 174.257 175.800 0.104 0.000 1.144 63 F CA -1.094 56.992 58.000 0.145 0.000 0.938 63 F CB 0.793 39.875 39.000 0.137 0.000 1.292 63 F HN 0.193 nan 8.300 nan 0.000 0.444 64 V N 1.092 121.198 119.914 0.319 0.000 2.969 64 V HA 0.841 4.962 4.120 0.000 0.000 0.304 64 V C -1.668 174.502 176.094 0.128 0.000 1.192 64 V CA 0.453 62.832 62.300 0.132 0.000 0.962 64 V CB 1.881 33.711 31.823 0.013 0.000 1.045 64 V HN 1.399 nan 8.190 nan 0.000 0.428 65 T N 3.460 118.043 114.554 0.048 0.000 2.883 65 T HA 0.888 5.238 4.350 0.000 0.000 0.296 65 T C -0.921 173.740 174.700 -0.065 0.000 1.117 65 T CA 0.288 62.381 62.100 -0.011 0.000 1.006 65 T CB 1.770 70.624 68.868 -0.024 0.000 1.191 65 T HN 2.011 nan 8.240 nan 0.000 0.508 66 S N 1.670 117.361 115.700 -0.015 0.000 2.537 66 S HA 0.869 5.339 4.470 0.000 0.000 0.271 66 S C -1.470 173.154 174.600 0.040 0.000 1.148 66 S CA -0.931 57.173 58.200 -0.160 0.000 0.868 66 S CB 1.259 64.383 63.200 -0.127 0.000 1.115 66 S HN 1.086 nan 8.310 nan 0.000 0.461 67 F N -1.909 118.026 119.950 -0.024 0.000 2.744 67 F HA 0.792 5.319 4.527 0.000 0.000 0.311 67 F C -0.759 175.050 175.800 0.015 0.000 1.144 67 F CA -0.762 57.249 58.000 0.019 0.000 0.938 67 F CB 1.286 40.317 39.000 0.052 0.000 1.292 67 F HN 0.686 nan 8.300 nan 0.000 0.444 68 T N 2.390 117.077 114.554 0.221 0.000 2.807 68 T HA 0.762 5.112 4.350 0.000 0.000 0.279 68 T C -1.225 173.568 174.700 0.155 0.000 0.993 68 T CA -0.418 61.733 62.100 0.085 0.000 0.970 68 T CB 0.587 69.459 68.868 0.007 0.000 0.950 68 T HN 0.859 nan 8.240 nan 0.000 0.441 69 F N 2.967 122.802 119.950 -0.192 0.000 2.640 69 F HA 0.913 5.440 4.527 0.000 0.000 0.324 69 F C -1.828 173.837 175.800 -0.225 0.000 1.077 69 F CA -1.377 56.459 58.000 -0.273 0.000 0.965 69 F CB 1.043 39.699 39.000 -0.574 0.000 1.351 69 F HN 0.333 nan 8.300 nan 0.000 0.487 70 V N 2.357 122.177 119.914 -0.157 0.000 2.733 70 V HA 0.414 4.534 4.120 0.000 0.000 0.306 70 V C -0.743 175.357 176.094 0.009 0.000 1.084 70 V CA -0.652 61.553 62.300 -0.159 0.000 0.905 70 V CB 1.986 33.763 31.823 -0.076 0.000 1.010 70 V HN 0.749 nan 8.190 nan 0.000 0.424 71 I N 3.933 124.531 120.570 0.046 0.000 2.503 71 I HA 0.282 4.452 4.170 0.000 0.000 0.277 71 I C -0.097 176.084 176.117 0.107 0.000 1.078 71 I CA -0.118 61.273 61.300 0.153 0.000 1.184 71 I CB 0.933 39.111 38.000 0.296 0.000 1.353 71 I HN 0.588 nan 8.210 nan 0.000 0.490 72 D N 6.562 127.007 120.400 0.075 0.000 2.402 72 D HA 0.279 4.919 4.640 0.000 0.000 0.235 72 D C -0.235 176.104 176.300 0.065 0.000 1.226 72 D CA 0.003 54.037 54.000 0.057 0.000 0.918 72 D CB 1.051 41.874 40.800 0.039 0.000 1.043 72 D HN 0.500 nan 8.370 nan 0.000 0.506 73 A N 5.019 127.879 122.820 0.068 0.000 2.290 73 A HA 0.413 4.733 4.320 0.000 0.000 0.310 73 A C -1.641 175.971 177.584 0.048 0.000 1.202 73 A CA -1.229 50.849 52.037 0.067 0.000 0.837 73 A CB 1.066 20.113 19.000 0.079 0.000 1.139 73 A HN 0.436 nan 8.150 nan 0.000 0.509 74 P HA 0.105 nan 4.420 nan 0.000 0.269 74 P C 0.010 177.329 177.300 0.031 0.000 1.376 74 P CA 1.112 64.233 63.100 0.035 0.000 0.775 74 P CB -0.690 31.032 31.700 0.036 0.000 1.345 75 N N -1.474 117.244 118.700 0.031 0.000 4.937 75 N HA 0.137 4.877 4.740 0.000 0.000 0.165 75 N C 0.466 175.990 175.510 0.023 0.000 1.017 75 N CA -0.406 52.658 53.050 0.024 0.000 1.167 75 N CB -0.246 38.259 38.487 0.030 0.000 1.558 75 N HN -0.225 nan 8.380 nan 0.000 0.908 76 S N -0.242 115.461 115.700 0.006 0.000 2.474 76 S HA 0.040 4.510 4.470 0.000 0.000 0.235 76 S C 2.121 176.719 174.600 -0.003 0.000 0.997 76 S CA 2.057 60.251 58.200 -0.010 0.000 0.949 76 S CB -0.742 62.438 63.200 -0.034 0.000 0.766 76 S HN 1.120 nan 8.310 nan 0.000 0.517 77 Y N 2.039 122.345 120.300 0.011 0.000 2.174 77 Y HA 0.020 4.570 4.550 0.000 0.000 0.273 77 Y C 1.922 177.854 175.900 0.053 0.000 1.087 77 Y CA 1.252 59.364 58.100 0.021 0.000 1.078 77 Y CB -1.358 37.114 38.460 0.019 0.000 1.010 77 Y HN 0.344 nan 8.280 nan 0.000 0.478 78 N N 0.765 119.507 118.700 0.071 0.000 2.530 78 N HA 0.254 4.994 4.740 0.000 0.000 0.216 78 N C -0.293 175.305 175.510 0.147 0.000 1.315 78 N CA 0.306 53.425 53.050 0.115 0.000 0.858 78 N CB -0.403 38.144 38.487 0.099 0.000 1.138 78 N HN 0.365 nan 8.380 nan 0.000 0.473 79 V N 0.481 120.479 119.914 0.141 0.000 2.763 79 V HA 0.443 4.563 4.120 0.000 0.000 0.306 79 V C 0.675 176.914 176.094 0.243 0.000 1.059 79 V CA -0.273 62.124 62.300 0.162 0.000 1.138 79 V CB 0.408 32.315 31.823 0.140 0.000 0.940 79 V HN 0.392 nan 8.190 nan 0.000 0.489 80 A N 2.852 125.789 122.820 0.196 0.000 2.594 80 A HA 0.558 4.878 4.320 0.000 0.000 0.296 80 A C -0.043 177.616 177.584 0.124 0.000 1.056 80 A CA -0.270 51.866 52.037 0.166 0.000 0.693 80 A CB 1.707 20.697 19.000 -0.018 0.000 1.278 80 A HN 0.727 nan 8.150 nan 0.000 0.408 81 D N 0.143 120.622 120.400 0.131 0.000 2.489 81 D HA 0.400 5.040 4.640 0.000 0.000 0.231 81 D C 0.492 176.941 176.300 0.248 0.000 1.114 81 D CA 1.272 55.366 54.000 0.157 0.000 0.842 81 D CB 1.279 42.103 40.800 0.041 0.000 1.133 81 D HN 1.548 nan 8.370 nan 0.000 0.506 82 G N 0.605 109.558 108.800 0.255 0.000 2.352 82 G HA2 0.232 4.192 3.960 0.000 0.000 0.305 82 G HA3 0.232 4.192 3.960 0.000 0.000 0.305 82 G C -1.915 173.163 174.900 0.296 0.000 1.537 82 G CA -0.805 44.480 45.100 0.309 0.000 0.959 82 G HN 0.056 nan 8.290 nan 0.000 0.668 83 F N 0.800 120.852 119.950 0.169 0.000 2.507 83 F HA 0.887 5.414 4.527 0.000 0.000 0.327 83 F C -0.085 175.797 175.800 0.138 0.000 1.068 83 F CA -0.311 57.721 58.000 0.053 0.000 0.965 83 F CB 2.594 41.503 39.000 -0.151 0.000 1.192 83 F HN 0.614 nan 8.300 nan 0.000 0.476 84 T N 5.055 119.039 114.554 -0.949 0.000 2.900 84 T HA 0.445 4.795 4.350 0.000 0.000 0.303 84 T C -2.111 172.181 174.700 -0.679 0.000 1.142 84 T CA -0.401 61.392 62.100 -0.513 0.000 1.007 84 T CB 1.501 70.249 68.868 -0.201 0.000 1.156 84 T HN 0.504 nan 8.240 nan 0.000 0.490 85 F N 4.531 124.322 119.950 -0.264 0.000 2.518 85 F HA 0.747 5.274 4.527 0.000 0.000 0.323 85 F C -1.573 174.250 175.800 0.038 0.000 1.129 85 F CA -1.292 56.597 58.000 -0.185 0.000 0.920 85 F CB 0.762 39.775 39.000 0.022 0.000 1.160 85 F HN 0.591 nan 8.300 nan 0.000 0.440 86 F N 5.062 124.458 119.950 -0.923 0.000 2.650 86 F HA 0.867 5.394 4.527 0.000 0.000 0.320 86 F C -1.877 173.518 175.800 -0.674 0.000 1.091 86 F CA -1.771 55.854 58.000 -0.624 0.000 0.962 86 F CB 1.236 39.984 39.000 -0.420 0.000 1.363 86 F HN 0.281 nan 8.300 nan 0.000 0.482 87 I N 1.670 122.111 120.570 -0.215 0.000 2.608 87 I HA 0.841 5.011 4.170 0.000 0.000 0.295 87 I C -0.457 175.681 176.117 0.035 0.000 1.049 87 I CA -0.903 60.264 61.300 -0.222 0.000 1.063 87 I CB 1.786 39.707 38.000 -0.132 0.000 1.248 87 I HN 1.071 nan 8.210 nan 0.000 0.424 88 A N 6.350 129.174 122.820 0.007 0.000 2.540 88 A HA 0.805 5.126 4.320 0.000 0.000 0.291 88 A C -2.894 174.697 177.584 0.013 0.000 1.083 88 A CA -0.949 51.131 52.037 0.072 0.000 0.650 88 A CB 1.101 20.233 19.000 0.220 0.000 1.292 88 A HN 0.455 nan 8.150 nan 0.000 0.435 89 P HA 0.277 nan 4.420 nan 0.000 0.272 89 P C 0.988 178.274 177.300 -0.024 0.000 1.230 89 P CA -0.194 62.901 63.100 -0.010 0.000 0.788 89 P CB 0.670 32.364 31.700 -0.009 0.000 0.949 90 V N 1.414 121.304 119.914 -0.040 0.000 2.370 90 V HA -0.273 3.847 4.120 0.000 0.000 0.252 90 V C 1.580 177.644 176.094 -0.050 0.000 1.068 90 V CA 2.652 64.919 62.300 -0.055 0.000 1.061 90 V CB -1.608 30.179 31.823 -0.061 0.000 0.656 90 V HN 0.726 nan 8.190 nan 0.000 0.455 91 D N -0.859 119.516 120.400 -0.042 0.000 2.344 91 D HA -0.026 4.614 4.640 0.000 0.000 0.242 91 D C 0.856 177.133 176.300 -0.039 0.000 1.159 91 D CA 0.216 54.191 54.000 -0.042 0.000 0.859 91 D CB -0.588 40.189 40.800 -0.039 0.000 0.925 91 D HN 0.316 nan 8.370 nan 0.000 0.510 92 T N 0.354 114.892 114.554 -0.026 0.000 2.754 92 T HA 0.119 4.469 4.350 0.000 0.000 0.282 92 T C 0.107 174.786 174.700 -0.035 0.000 0.923 92 T CA -0.542 61.545 62.100 -0.023 0.000 1.164 92 T CB -0.018 68.885 68.868 0.058 0.000 0.873 92 T HN 0.433 nan 8.240 nan 0.000 0.537 93 K N 4.736 125.097 120.400 -0.066 0.000 2.168 93 K HA 0.780 5.100 4.320 0.000 0.000 0.239 93 K C -2.845 173.692 176.600 -0.105 0.000 0.999 93 K CA -2.181 54.067 56.287 -0.066 0.000 0.900 93 K CB 0.333 32.798 32.500 -0.058 0.000 1.111 93 K HN 0.197 nan 8.250 nan 0.000 0.452 94 P HA 0.018 nan 4.420 nan 0.000 0.270 94 P C -0.735 176.475 177.300 -0.150 0.000 1.227 94 P CA -0.217 62.805 63.100 -0.131 0.000 0.788 94 P CB 0.552 32.203 31.700 -0.081 0.000 0.926 95 Q N -0.534 119.156 119.800 -0.184 0.000 3.353 95 Q HA 0.344 4.684 4.340 0.000 0.000 0.302 95 Q C -0.261 175.652 176.000 -0.144 0.000 0.991 95 Q CA -0.430 55.267 55.803 -0.177 0.000 0.827 95 Q CB -0.181 28.419 28.738 -0.231 0.000 1.694 95 Q HN 0.304 nan 8.270 nan 0.000 0.458 96 T N 0.892 115.344 114.554 -0.170 0.000 2.940 96 T HA 0.308 4.658 4.350 0.000 0.000 0.309 96 T C 0.566 175.253 174.700 -0.023 0.000 1.056 96 T CA 0.241 62.247 62.100 -0.157 0.000 1.137 96 T CB 0.421 69.040 68.868 -0.414 0.000 0.976 96 T HN 0.601 nan 8.240 nan 0.000 0.547 97 G N 0.638 109.455 108.800 0.027 0.000 2.783 97 G HA2 0.559 4.519 3.960 0.000 0.000 0.182 97 G HA3 0.559 4.519 3.960 0.000 0.000 0.182 97 G C 0.928 175.936 174.900 0.180 0.000 1.516 97 G CA -0.067 45.079 45.100 0.077 0.000 1.079 97 G HN 1.164 nan 8.290 nan 0.000 0.573 98 G N -0.588 108.283 108.800 0.118 0.000 2.634 98 G HA2 -0.026 3.934 3.960 0.000 0.000 0.309 98 G HA3 -0.026 3.934 3.960 0.000 0.000 0.309 98 G C 1.517 176.510 174.900 0.155 0.000 1.265 98 G CA 1.172 46.339 45.100 0.111 0.000 0.998 98 G HN 1.747 nan 8.290 nan 0.000 0.551 99 G N -1.411 107.523 108.800 0.223 0.000 2.498 99 G HA2 0.048 4.008 3.960 0.000 0.000 0.219 99 G HA3 0.048 4.008 3.960 0.000 0.000 0.219 99 G C 1.379 176.372 174.900 0.154 0.000 1.119 99 G CA 1.552 46.844 45.100 0.319 0.000 0.766 99 G HN 0.644 nan 8.290 nan 0.000 0.552 100 Y N 0.027 120.413 120.300 0.144 0.000 2.578 100 Y HA 0.249 4.799 4.550 0.000 0.000 0.297 100 Y C 1.518 177.415 175.900 -0.006 0.000 1.176 100 Y CA -0.231 57.867 58.100 -0.004 0.000 1.315 100 Y CB -0.104 38.320 38.460 -0.060 0.000 1.031 100 Y HN -0.012 nan 8.280 nan 0.000 0.524 101 L N -0.193 121.105 121.223 0.126 0.000 3.858 101 L HA -0.371 3.969 4.340 0.000 0.000 0.425 101 L C 1.552 178.380 176.870 -0.070 0.000 1.177 101 L CA 0.666 55.529 54.840 0.039 0.000 0.943 101 L CB -2.121 39.958 42.059 0.034 0.000 1.861 101 L HN 0.569 nan 8.230 nan 0.000 0.985 102 G N -1.683 107.090 108.800 -0.046 0.000 2.216 102 G HA2 -0.366 3.594 3.960 0.000 0.000 0.269 102 G HA3 -0.366 3.594 3.960 0.000 0.000 0.269 102 G C 0.669 175.380 174.900 -0.315 0.000 0.981 102 G CA 0.753 45.768 45.100 -0.142 0.000 0.658 102 G HN 0.411 nan 8.290 nan 0.000 0.539 103 V N -1.537 118.131 119.914 -0.411 0.000 3.263 103 V HA 0.474 4.594 4.120 0.000 0.000 0.248 103 V C 0.939 176.532 176.094 -0.836 0.000 1.145 103 V CA 0.994 62.816 62.300 -0.796 0.000 1.107 103 V CB -0.171 31.006 31.823 -1.075 0.000 0.797 103 V HN 0.202 nan 8.190 nan 0.000 0.467 104 F N 0.115 119.984 119.950 -0.135 0.000 2.618 104 F HA 0.547 5.074 4.527 0.000 0.000 0.332 104 F C 1.070 176.778 175.800 -0.154 0.000 1.061 104 F CA -1.136 56.804 58.000 -0.100 0.000 0.974 104 F CB 1.060 40.031 39.000 -0.048 0.000 1.310 104 F HN -0.251 nan 8.300 nan 0.000 0.491 105 N N -0.747 117.969 118.700 0.027 0.000 2.397 105 N HA 0.086 4.826 4.740 0.000 0.000 0.190 105 N C -0.293 174.983 175.510 -0.391 0.000 1.099 105 N CA 0.521 53.358 53.050 -0.355 0.000 0.876 105 N CB 0.738 39.104 38.487 -0.201 0.000 1.143 105 N HN 0.550 nan 8.380 nan 0.000 0.468 106 S N -0.410 115.302 115.700 0.020 0.000 2.688 106 S HA 0.361 4.831 4.470 0.000 0.000 0.275 106 S C 0.097 174.676 174.600 -0.035 0.000 1.175 106 S CA -0.749 57.526 58.200 0.124 0.000 0.818 106 S CB 1.863 65.074 63.200 0.019 0.000 1.157 106 S HN 0.123 nan 8.310 nan 0.000 0.482 107 K N -0.473 119.891 120.400 -0.060 0.000 2.393 107 K HA 0.225 4.545 4.320 0.000 0.000 0.193 107 K C -0.747 175.828 176.600 -0.041 0.000 1.026 107 K CA -0.070 56.145 56.287 -0.119 0.000 1.064 107 K CB -0.331 32.202 32.500 0.054 0.000 0.833 107 K HN 0.466 nan 8.250 nan 0.000 0.521 108 D N 2.038 122.432 120.400 -0.009 0.000 2.295 108 D HA -0.026 4.614 4.640 0.000 0.000 0.248 108 D C -0.821 175.496 176.300 0.028 0.000 1.154 108 D CA -0.392 53.626 54.000 0.031 0.000 0.857 108 D CB 0.603 41.428 40.800 0.041 0.000 1.117 108 D HN 0.092 nan 8.370 nan 0.000 0.468 109 Y N 2.540 122.790 120.300 -0.085 0.000 2.804 109 Y HA -0.026 4.524 4.550 0.000 0.000 0.338 109 Y C -0.141 175.724 175.900 -0.058 0.000 1.252 109 Y CA 0.049 58.091 58.100 -0.097 0.000 1.576 109 Y CB 0.199 38.617 38.460 -0.070 0.000 1.223 109 Y HN 0.228 nan 8.280 nan 0.000 0.536 110 D N 5.522 125.767 120.400 -0.258 0.000 2.391 110 D HA 0.155 4.795 4.640 0.000 0.000 0.245 110 D C 0.790 176.931 176.300 -0.264 0.000 1.069 110 D CA -0.687 53.223 54.000 -0.151 0.000 0.831 110 D CB 1.260 42.006 40.800 -0.089 0.000 1.204 110 D HN 0.561 nan 8.370 nan 0.000 0.503 111 K N 2.391 122.741 120.400 -0.083 0.000 2.103 111 K HA -0.154 4.166 4.320 0.000 0.000 0.207 111 K C 1.030 177.601 176.600 -0.048 0.000 1.048 111 K CA 1.515 57.778 56.287 -0.040 0.000 0.930 111 K CB -0.226 32.310 32.500 0.061 0.000 0.716 111 K HN 0.550 nan 8.250 nan 0.000 0.444 112 T N 0.893 115.424 114.554 -0.038 0.000 2.699 112 T HA -0.127 4.223 4.350 0.000 0.000 0.268 112 T C 2.034 176.717 174.700 -0.028 0.000 1.036 112 T CA 1.748 63.833 62.100 -0.025 0.000 1.147 112 T CB -0.279 68.575 68.868 -0.024 0.000 0.862 112 T HN 0.287 nan 8.240 nan 0.000 0.446 113 S N 0.486 116.166 115.700 -0.033 0.000 2.359 113 S HA -0.155 4.315 4.470 0.000 0.000 0.223 113 S C 0.954 175.554 174.600 0.000 0.000 1.039 113 S CA 1.095 59.296 58.200 0.002 0.000 1.042 113 S CB -0.361 62.918 63.200 0.131 0.000 0.915 113 S HN 0.615 nan 8.310 nan 0.000 0.439 114 Q N 0.368 120.166 119.800 -0.004 0.000 2.451 114 Q HA -0.146 4.194 4.340 0.000 0.000 0.305 114 Q C -1.046 174.979 176.000 0.042 0.000 1.345 114 Q CA 0.558 56.375 55.803 0.023 0.000 0.854 114 Q CB -2.039 26.720 28.738 0.035 0.000 1.162 114 Q HN 0.409 nan 8.270 nan 0.000 0.440 115 T N -0.111 114.488 114.554 0.075 0.000 2.963 115 T HA 0.469 4.819 4.350 0.000 0.000 0.328 115 T C -0.024 174.791 174.700 0.193 0.000 1.048 115 T CA -0.550 61.596 62.100 0.078 0.000 1.033 115 T CB 1.535 70.331 68.868 -0.120 0.000 1.010 115 T HN 0.068 nan 8.240 nan 0.000 0.469 116 V N 2.639 122.641 119.914 0.147 0.000 2.509 116 V HA 0.850 4.970 4.120 0.000 0.000 0.284 116 V C 0.250 176.458 176.094 0.191 0.000 1.047 116 V CA -0.453 61.956 62.300 0.182 0.000 0.952 116 V CB 1.142 33.046 31.823 0.136 0.000 0.988 116 V HN 1.086 nan 8.190 nan 0.000 0.469 117 A N 4.028 126.991 122.820 0.238 0.000 2.517 117 A HA 0.720 5.040 4.320 0.000 0.000 0.297 117 A C -1.165 176.562 177.584 0.238 0.000 1.050 117 A CA -0.482 51.689 52.037 0.223 0.000 0.694 117 A CB 1.841 20.918 19.000 0.128 0.000 1.277 117 A HN 0.564 nan 8.150 nan 0.000 0.400 118 V N 3.204 123.297 119.914 0.298 0.000 2.353 118 V HA 0.330 4.450 4.120 0.000 0.000 0.264 118 V C 0.221 176.382 176.094 0.113 0.000 1.049 118 V CA -0.043 62.381 62.300 0.207 0.000 0.896 118 V CB 0.466 32.494 31.823 0.342 0.000 1.025 118 V HN 0.954 nan 8.190 nan 0.000 0.475 119 E N 4.231 124.407 120.200 -0.040 0.000 2.204 119 E HA 0.571 4.921 4.350 0.000 0.000 0.276 119 E C -1.305 175.114 176.600 -0.301 0.000 0.974 119 E CA -0.688 55.698 56.400 -0.023 0.000 0.815 119 E CB 1.355 31.105 29.700 0.083 0.000 1.119 119 E HN 0.415 nan 8.360 nan 0.000 0.393 120 F N 1.747 121.736 119.950 0.065 0.000 2.389 120 F HA 0.213 4.740 4.527 0.000 0.000 0.327 120 F C -0.020 175.860 175.800 0.133 0.000 1.204 120 F CA -0.979 57.005 58.000 -0.025 0.000 1.209 120 F CB 0.495 39.445 39.000 -0.083 0.000 1.460 120 F HN 0.486 nan 8.300 nan 0.000 0.537 121 D N 1.122 121.591 120.400 0.114 0.000 2.424 121 D HA 0.071 4.711 4.640 0.000 0.000 0.244 121 D C 0.999 177.472 176.300 0.287 0.000 1.134 121 D CA 0.428 54.507 54.000 0.132 0.000 0.881 121 D CB 1.306 42.053 40.800 -0.089 0.000 1.191 121 D HN 0.455 nan 8.370 nan 0.000 0.445 122 T N 0.953 115.733 114.554 0.375 0.000 3.252 122 T HA 0.283 4.633 4.350 0.000 0.000 0.286 122 T C -0.089 174.828 174.700 0.362 0.000 1.013 122 T CA -0.692 61.632 62.100 0.374 0.000 0.914 122 T CB -0.594 68.511 68.868 0.396 0.000 1.131 122 T HN 0.225 nan 8.240 nan 0.000 0.529 123 F N 1.919 121.979 119.950 0.183 0.000 2.588 123 F HA 0.547 5.074 4.527 0.000 0.000 0.318 123 F C -1.637 174.277 175.800 0.190 0.000 1.155 123 F CA -1.843 56.253 58.000 0.160 0.000 0.967 123 F CB 1.501 40.572 39.000 0.118 0.000 1.236 123 F HN 0.180 nan 8.300 nan 0.000 0.455 124 Y N 5.812 125.852 120.300 -0.433 0.000 2.404 124 Y HA 0.407 4.957 4.550 0.000 0.000 0.344 124 Y C -0.963 174.660 175.900 -0.462 0.000 0.995 124 Y CA -0.756 57.157 58.100 -0.311 0.000 1.201 124 Y CB 0.286 38.585 38.460 -0.268 0.000 1.151 124 Y HN 0.548 nan 8.280 nan 0.000 0.517 125 N N 4.136 122.409 118.700 -0.710 0.000 2.546 125 N HA 0.107 4.847 4.740 0.000 0.000 0.238 125 N C 1.029 175.785 175.510 -1.255 0.000 0.984 125 N CA 0.151 52.642 53.050 -0.931 0.000 0.935 125 N CB 1.203 38.984 38.487 -1.177 0.000 1.122 125 N HN 0.764 nan 8.380 nan 0.000 0.510 126 T N -0.591 113.217 114.554 -1.243 0.000 2.680 126 T HA -0.342 4.008 4.350 0.000 0.000 0.268 126 T C 1.871 176.291 174.700 -0.466 0.000 1.033 126 T CA 1.428 63.024 62.100 -0.840 0.000 1.152 126 T CB -0.337 68.260 68.868 -0.450 0.000 0.859 126 T HN 0.435 nan 8.240 nan 0.000 0.452 127 A N 0.694 123.194 122.820 -0.534 0.000 2.070 127 A HA 0.151 4.471 4.320 0.000 0.000 0.220 127 A C 1.830 179.398 177.584 -0.026 0.000 1.159 127 A CA 1.339 53.226 52.037 -0.249 0.000 0.656 127 A CB -0.883 18.025 19.000 -0.153 0.000 0.800 127 A HN 1.083 nan 8.150 nan 0.000 0.453 128 W N -2.878 118.391 121.300 -0.052 0.000 1.526 128 W HA 0.460 5.120 4.660 0.000 0.000 0.218 128 W C -1.029 175.507 176.519 0.028 0.000 0.797 128 W CA -0.827 56.508 57.345 -0.017 0.000 0.997 128 W CB -0.075 29.358 29.460 -0.045 0.000 0.926 128 W HN -0.145 nan 8.180 nan 0.000 0.483 129 D N 2.010 122.403 120.400 -0.012 0.000 2.332 129 D HA 0.345 4.985 4.640 0.000 0.000 0.252 129 D C -2.266 174.173 176.300 0.230 0.000 1.050 129 D CA -1.636 52.484 54.000 0.201 0.000 0.970 129 D CB 1.098 42.053 40.800 0.259 0.000 1.141 129 D HN -0.349 nan 8.370 nan 0.000 0.485 130 P HA 0.021 nan 4.420 nan 0.000 0.264 130 P C 0.475 177.725 177.300 -0.083 0.000 1.183 130 P CA 0.253 63.315 63.100 -0.064 0.000 0.763 130 P CB 0.545 32.092 31.700 -0.255 0.000 0.807 131 S N 2.424 118.077 115.700 -0.079 0.000 2.402 131 S HA -0.198 4.272 4.470 0.000 0.000 0.233 131 S C 1.505 175.928 174.600 -0.296 0.000 1.030 131 S CA 1.728 59.847 58.200 -0.135 0.000 1.003 131 S CB -0.856 62.305 63.200 -0.064 0.000 0.813 131 S HN 0.680 nan 8.310 nan 0.000 0.477 132 N N 1.677 120.227 118.700 -0.250 0.000 2.520 132 N HA 0.037 4.777 4.740 0.000 0.000 0.185 132 N C 1.159 176.440 175.510 -0.383 0.000 1.068 132 N CA 0.969 53.873 53.050 -0.244 0.000 0.911 132 N CB -1.113 37.289 38.487 -0.141 0.000 0.961 132 N HN 0.448 nan 8.380 nan 0.000 0.446 133 G N -0.422 107.981 108.800 -0.662 0.000 2.203 133 G HA2 -0.262 3.698 3.960 0.000 0.000 0.263 133 G HA3 -0.262 3.698 3.960 0.000 0.000 0.263 133 G C -0.936 173.805 174.900 -0.265 0.000 1.012 133 G CA 0.374 44.936 45.100 -0.896 0.000 0.749 133 G HN 0.483 nan 8.290 nan 0.000 0.512 134 D N 0.083 120.420 120.400 -0.104 0.000 2.255 134 D HA 0.383 5.023 4.640 0.000 0.000 0.249 134 D C 1.222 177.679 176.300 0.262 0.000 1.078 134 D CA -0.445 53.580 54.000 0.041 0.000 0.896 134 D CB 0.684 41.504 40.800 0.034 0.000 1.194 134 D HN 0.373 nan 8.370 nan 0.000 0.429 135 R N 2.096 122.720 120.500 0.206 0.000 2.698 135 R HA 0.178 4.518 4.340 0.000 0.000 0.266 135 R C 0.432 177.026 176.300 0.490 0.000 1.026 135 R CA 0.259 56.531 56.100 0.286 0.000 1.102 135 R CB 0.246 30.588 30.300 0.070 0.000 0.978 135 R HN 0.662 nan 8.270 nan 0.000 0.436 136 H N -0.459 118.931 119.070 0.534 0.000 3.024 136 H HA 0.283 4.839 4.556 0.000 0.000 0.324 136 H C -0.923 174.572 175.328 0.278 0.000 1.347 136 H CA -0.844 55.466 56.048 0.436 0.000 1.182 136 H CB 0.666 30.574 29.762 0.243 0.000 1.889 136 H HN 0.372 nan 8.280 nan 0.000 0.528 137 I N 0.624 121.307 120.570 0.188 0.000 2.834 137 I HA 0.568 4.738 4.170 0.000 0.000 0.305 137 I C 0.755 176.902 176.117 0.051 0.000 1.008 137 I CA 0.207 61.395 61.300 -0.186 0.000 1.273 137 I CB 1.579 39.420 38.000 -0.264 0.000 1.432 137 I HN 0.860 nan 8.210 nan 0.000 0.557 138 G N 3.940 112.705 108.800 -0.059 0.000 2.596 138 G HA2 0.427 4.387 3.960 0.000 0.000 0.296 138 G HA3 0.427 4.387 3.960 0.000 0.000 0.296 138 G C -1.336 173.590 174.900 0.043 0.000 1.513 138 G CA -0.684 44.465 45.100 0.082 0.000 0.851 138 G HN 0.389 nan 8.290 nan 0.000 0.548 139 I N 0.930 121.543 120.570 0.072 0.000 2.499 139 I HA 0.412 4.583 4.170 0.000 0.000 0.296 139 I C -0.673 175.512 176.117 0.113 0.000 0.992 139 I CA -0.481 60.877 61.300 0.096 0.000 1.297 139 I CB 1.827 39.886 38.000 0.098 0.000 1.410 139 I HN 0.294 nan 8.210 nan 0.000 0.507 140 D N 3.702 124.192 120.400 0.151 0.000 2.738 140 D HA 0.527 5.167 4.640 0.000 0.000 0.237 140 D C -1.121 175.278 176.300 0.166 0.000 1.123 140 D CA -0.162 53.921 54.000 0.139 0.000 0.856 140 D CB 2.811 43.796 40.800 0.308 0.000 1.552 140 D HN 0.185 nan 8.370 nan 0.000 0.480 141 V N 2.713 122.654 119.914 0.046 0.000 2.675 141 V HA 0.336 4.456 4.120 0.000 0.000 0.266 141 V C -1.016 174.992 176.094 -0.143 0.000 0.974 141 V CA -0.480 61.864 62.300 0.073 0.000 0.890 141 V CB 0.080 31.981 31.823 0.131 0.000 1.055 141 V HN 0.630 nan 8.190 nan 0.000 0.477 142 N N 2.483 121.061 118.700 -0.203 0.000 2.882 142 N HA -0.140 4.600 4.740 0.000 0.000 0.249 142 N C -0.157 174.889 175.510 -0.774 0.000 1.079 142 N CA 1.516 54.295 53.050 -0.450 0.000 0.800 142 N CB -1.570 36.354 38.487 -0.939 0.000 1.124 142 N HN 1.585 nan 8.380 nan 0.000 0.557 143 S N -2.036 112.798 115.700 -1.443 0.000 2.597 143 S HA 0.490 4.960 4.470 0.000 0.000 0.274 143 S C 0.209 173.969 174.600 -1.400 0.000 1.132 143 S CA -0.877 56.596 58.200 -1.212 0.000 0.835 143 S CB 0.947 63.866 63.200 -0.468 0.000 1.092 143 S HN -0.049 nan 8.310 nan 0.000 0.457 144 I N 0.969 121.029 120.570 -0.850 0.000 3.564 144 I HA 0.305 4.475 4.170 0.000 0.000 0.294 144 I C 0.731 176.613 176.117 -0.392 0.000 1.289 144 I CA 0.617 61.605 61.300 -0.520 0.000 1.325 144 I CB -0.360 37.167 38.000 -0.789 0.000 1.039 144 I HN 0.687 nan 8.210 nan 0.000 0.474 145 K N 0.920 121.135 120.400 -0.308 0.000 2.266 145 K HA 0.284 4.604 4.320 0.000 0.000 0.274 145 K C 0.193 176.788 176.600 -0.008 0.000 1.090 145 K CA -0.237 56.032 56.287 -0.030 0.000 0.925 145 K CB 0.518 33.033 32.500 0.024 0.000 1.225 145 K HN 0.078 nan 8.250 nan 0.000 0.458 146 S N 2.935 118.679 115.700 0.073 0.000 2.563 146 S HA -0.018 4.452 4.470 0.000 0.000 0.269 146 S C 1.161 175.793 174.600 0.054 0.000 1.364 146 S CA -0.198 58.046 58.200 0.073 0.000 1.010 146 S CB 0.269 63.544 63.200 0.124 0.000 0.877 146 S HN 0.746 nan 8.310 nan 0.000 0.549 147 I N -1.079 119.524 120.570 0.055 0.000 3.856 147 I HA 0.517 4.687 4.170 0.000 0.000 0.330 147 I C -0.051 176.093 176.117 0.044 0.000 1.546 147 I CA -0.266 61.062 61.300 0.047 0.000 1.132 147 I CB 0.016 38.049 38.000 0.054 0.000 1.157 147 I HN 0.333 nan 8.210 nan 0.000 0.440 148 N N 1.489 120.217 118.700 0.047 0.000 6.319 148 N HA 0.065 4.805 4.740 0.000 0.000 0.120 148 N C -0.871 174.669 175.510 0.050 0.000 0.961 148 N CA 0.605 53.679 53.050 0.040 0.000 1.228 148 N CB 1.419 39.930 38.487 0.041 0.000 1.394 148 N HN 0.433 nan 8.380 nan 0.000 1.112 149 T N -0.430 114.147 114.554 0.037 0.000 2.676 149 T HA 0.866 5.216 4.350 0.000 0.000 0.269 149 T C -0.830 173.911 174.700 0.068 0.000 0.952 149 T CA -0.409 61.728 62.100 0.061 0.000 1.040 149 T CB 2.405 71.260 68.868 -0.022 0.000 1.352 149 T HN 0.529 nan 8.240 nan 0.000 0.554 150 K N 0.294 120.767 120.400 0.122 0.000 2.578 150 K HA 0.442 4.762 4.320 0.000 0.000 0.263 150 K C -0.985 175.756 176.600 0.235 0.000 0.973 150 K CA -0.171 56.197 56.287 0.136 0.000 0.909 150 K CB 1.509 34.078 32.500 0.116 0.000 1.326 150 K HN 0.771 nan 8.250 nan 0.000 0.440 151 S N 2.700 118.519 115.700 0.199 0.000 2.563 151 S HA 0.324 4.794 4.470 0.000 0.000 0.284 151 S C -0.786 174.025 174.600 0.351 0.000 1.331 151 S CA 0.126 58.474 58.200 0.248 0.000 1.047 151 S CB 0.046 63.325 63.200 0.132 0.000 0.859 151 S HN 0.570 nan 8.310 nan 0.000 0.514 152 W N 3.016 124.408 121.300 0.154 0.000 3.042 152 W HA 0.512 5.172 4.660 0.000 0.000 0.337 152 W C -1.088 175.514 176.519 0.139 0.000 1.086 152 W CA -1.063 56.383 57.345 0.168 0.000 1.236 152 W CB 0.878 30.479 29.460 0.235 0.000 1.381 152 W HN 0.438 nan 8.180 nan 0.000 0.472 153 K N 6.400 126.678 120.400 -0.204 0.000 2.155 153 K HA 0.242 4.563 4.320 0.000 0.000 0.240 153 K C -0.318 175.847 176.600 -0.725 0.000 1.193 153 K CA -0.459 55.593 56.287 -0.391 0.000 1.104 153 K CB -0.700 31.681 32.500 -0.198 0.000 1.558 153 K HN 0.597 nan 8.250 nan 0.000 0.313 154 L N 2.343 122.845 121.223 -1.201 0.000 2.615 154 L HA -0.049 4.291 4.340 0.000 0.000 0.284 154 L C -0.588 175.992 176.870 -0.482 0.000 1.237 154 L CA 1.397 55.622 54.840 -1.025 0.000 0.905 154 L CB 0.239 41.692 42.059 -1.010 0.000 1.149 154 L HN 0.627 nan 8.230 nan 0.000 0.499 155 Q N 4.146 123.750 119.800 -0.327 0.000 2.571 155 Q HA 0.211 4.551 4.340 0.000 0.000 0.243 155 Q C -0.453 175.524 176.000 -0.039 0.000 1.055 155 Q CA -0.555 55.058 55.803 -0.317 0.000 0.815 155 Q CB 0.499 28.816 28.738 -0.700 0.000 1.151 155 Q HN 0.738 nan 8.270 nan 0.000 0.519 156 N N 1.322 119.997 118.700 -0.040 0.000 2.202 156 N HA -0.120 4.621 4.740 0.000 0.000 0.283 156 N C 0.987 176.514 175.510 0.028 0.000 1.391 156 N CA 1.987 55.045 53.050 0.014 0.000 0.910 156 N CB -0.040 38.444 38.487 -0.006 0.000 1.267 156 N HN 0.855 nan 8.380 nan 0.000 0.493 157 G N 2.152 110.983 108.800 0.053 0.000 2.213 157 G HA2 -0.247 3.713 3.960 0.000 0.000 0.236 157 G HA3 -0.247 3.713 3.960 0.000 0.000 0.236 157 G C -0.211 174.714 174.900 0.043 0.000 0.991 157 G CA -0.008 45.114 45.100 0.036 0.000 0.629 157 G HN 0.559 nan 8.290 nan 0.000 0.517 158 K N 1.598 122.060 120.400 0.104 0.000 2.218 158 K HA 0.426 4.746 4.320 0.000 0.000 0.276 158 K C 0.565 177.191 176.600 0.043 0.000 1.022 158 K CA -0.370 56.006 56.287 0.148 0.000 0.946 158 K CB 1.001 33.695 32.500 0.323 0.000 1.000 158 K HN 0.543 nan 8.250 nan 0.000 0.468 159 E N 0.600 120.775 120.200 -0.042 0.000 2.383 159 E HA 0.234 4.584 4.350 0.000 0.000 0.264 159 E C -0.564 175.799 176.600 -0.395 0.000 1.050 159 E CA -0.173 56.111 56.400 -0.193 0.000 0.896 159 E CB 0.827 30.459 29.700 -0.112 0.000 0.982 159 E HN 0.553 nan 8.360 nan 0.000 0.424 160 A N 3.841 126.273 122.820 -0.647 0.000 2.466 160 A HA 0.278 4.598 4.320 0.000 0.000 0.291 160 A C -0.749 176.528 177.584 -0.512 0.000 1.234 160 A CA -0.991 50.530 52.037 -0.860 0.000 0.752 160 A CB 0.388 18.536 19.000 -1.420 0.000 1.153 160 A HN 0.507 nan 8.150 nan 0.000 0.458 161 N N 0.438 118.945 118.700 -0.323 0.000 2.441 161 N HA 0.425 5.165 4.740 0.000 0.000 0.251 161 N C -0.252 175.103 175.510 -0.259 0.000 1.242 161 N CA 0.227 53.144 53.050 -0.221 0.000 0.898 161 N CB 1.075 39.471 38.487 -0.152 0.000 1.100 161 N HN 0.339 nan 8.380 nan 0.000 0.443 162 V N 0.664 120.362 119.914 -0.360 0.000 3.087 162 V HA 0.578 4.699 4.120 0.000 0.000 0.306 162 V C -0.601 175.164 176.094 -0.550 0.000 1.187 162 V CA -0.733 61.290 62.300 -0.461 0.000 0.999 162 V CB 2.591 33.967 31.823 -0.744 0.000 1.049 162 V HN 0.333 nan 8.190 nan 0.000 0.431 163 V N 3.657 123.348 119.914 -0.372 0.000 2.932 163 V HA 0.612 4.732 4.120 0.000 0.000 0.307 163 V C -1.198 174.779 176.094 -0.195 0.000 1.147 163 V CA -0.389 61.739 62.300 -0.286 0.000 0.951 163 V CB 2.261 33.982 31.823 -0.170 0.000 1.031 163 V HN 0.715 nan 8.190 nan 0.000 0.426 164 I N 3.076 123.546 120.570 -0.167 0.000 2.529 164 I HA 0.722 4.892 4.170 0.000 0.000 0.284 164 I C -0.122 175.928 176.117 -0.111 0.000 1.088 164 I CA -0.420 60.819 61.300 -0.103 0.000 1.062 164 I CB 1.872 39.813 38.000 -0.099 0.000 1.218 164 I HN 0.716 nan 8.210 nan 0.000 0.442 165 A N 5.930 128.671 122.820 -0.132 0.000 2.340 165 A HA 0.883 5.203 4.320 0.000 0.000 0.331 165 A C -1.466 175.960 177.584 -0.263 0.000 1.140 165 A CA -0.391 51.525 52.037 -0.203 0.000 0.801 165 A CB 1.536 20.456 19.000 -0.133 0.000 1.234 165 A HN 0.585 nan 8.150 nan 0.000 0.469 166 F N 1.661 121.210 119.950 -0.668 0.000 2.620 166 F HA 0.693 5.220 4.527 0.000 0.000 0.320 166 F C -0.703 174.895 175.800 -0.337 0.000 1.069 166 F CA -0.797 56.836 58.000 -0.611 0.000 0.953 166 F CB 1.997 40.296 39.000 -1.168 0.000 1.322 166 F HN 0.560 nan 8.300 nan 0.000 0.479 167 N N 1.335 119.443 118.700 -0.986 0.000 2.425 167 N HA 0.246 4.986 4.740 0.000 0.000 0.289 167 N C 0.322 175.401 175.510 -0.718 0.000 1.074 167 N CA 0.158 52.863 53.050 -0.574 0.000 0.905 167 N CB 2.097 40.354 38.487 -0.383 0.000 1.586 167 N HN 0.859 nan 8.380 nan 0.000 0.490 168 G N 2.081 110.731 108.800 -0.251 0.000 2.432 168 G HA2 -0.166 3.794 3.960 0.000 0.000 0.219 168 G HA3 -0.166 3.794 3.960 0.000 0.000 0.219 168 G C 1.183 176.002 174.900 -0.135 0.000 1.135 168 G CA 1.317 46.364 45.100 -0.090 0.000 0.767 168 G HN 0.684 nan 8.290 nan 0.000 0.550 169 A N 0.822 123.555 122.820 -0.145 0.000 1.832 169 A HA 0.037 4.357 4.320 0.000 0.000 0.214 169 A C 2.651 180.146 177.584 -0.148 0.000 1.204 169 A CA 2.652 54.621 52.037 -0.113 0.000 0.606 169 A CB -1.087 17.862 19.000 -0.085 0.000 0.849 169 A HN 0.418 nan 8.150 nan 0.000 0.445 170 T N -2.286 112.151 114.554 -0.195 0.000 2.904 170 T HA -0.046 4.304 4.350 0.000 0.000 0.267 170 T C 0.804 175.359 174.700 -0.241 0.000 1.059 170 T CA 0.846 62.834 62.100 -0.187 0.000 1.137 170 T CB -0.516 68.248 68.868 -0.174 0.000 0.879 170 T HN 0.565 nan 8.240 nan 0.000 0.467 171 N N 0.308 118.740 118.700 -0.446 0.000 2.741 171 N HA -0.142 4.598 4.740 0.000 0.000 0.250 171 N C -0.339 174.964 175.510 -0.346 0.000 1.115 171 N CA 0.525 53.242 53.050 -0.554 0.000 0.724 171 N CB -1.524 36.873 38.487 -0.150 0.000 1.090 171 N HN 0.461 nan 8.380 nan 0.000 0.558 172 V N 1.893 121.592 119.914 -0.358 0.000 2.339 172 V HA 0.270 4.390 4.120 0.000 0.000 0.261 172 V C 0.366 176.400 176.094 -0.099 0.000 1.058 172 V CA -0.473 61.731 62.300 -0.161 0.000 0.897 172 V CB 0.620 32.364 31.823 -0.132 0.000 1.052 172 V HN 0.192 nan 8.190 nan 0.000 0.480 173 L N 6.893 128.156 121.223 0.067 0.000 2.455 173 L HA 0.403 4.743 4.340 0.000 0.000 0.272 173 L C 0.400 177.291 176.870 0.034 0.000 1.174 173 L CA 1.235 56.157 54.840 0.136 0.000 0.869 173 L CB 1.111 43.289 42.059 0.198 0.000 1.130 173 L HN 0.756 nan 8.230 nan 0.000 0.474 174 T N 4.956 119.509 114.554 -0.002 0.000 2.965 174 T HA 0.488 4.838 4.350 0.000 0.000 0.306 174 T C -0.692 173.995 174.700 -0.020 0.000 0.991 174 T CA -0.451 61.637 62.100 -0.020 0.000 1.001 174 T CB 1.159 69.998 68.868 -0.048 0.000 0.984 174 T HN 0.529 nan 8.240 nan 0.000 0.446 175 V N 1.323 121.235 119.914 -0.002 0.000 2.769 175 V HA 1.007 5.127 4.120 0.000 0.000 0.312 175 V C -0.463 175.631 176.094 0.001 0.000 1.058 175 V CA -0.788 61.513 62.300 0.001 0.000 0.952 175 V CB 2.085 33.923 31.823 0.025 0.000 1.019 175 V HN 0.947 nan 8.190 nan 0.000 0.445 176 S N 5.902 121.602 115.700 -0.000 0.000 2.423 176 S HA 0.374 4.844 4.470 0.000 0.000 0.213 176 S C -0.886 173.721 174.600 0.011 0.000 1.131 176 S CA -0.591 57.613 58.200 0.008 0.000 1.155 176 S CB 0.805 63.996 63.200 -0.015 0.000 1.202 176 S HN 1.090 nan 8.310 nan 0.000 0.441 177 L N 2.998 124.263 121.223 0.071 0.000 2.485 177 L HA 0.460 4.800 4.340 0.000 0.000 0.275 177 L C -0.437 176.454 176.870 0.035 0.000 1.207 177 L CA 1.313 56.188 54.840 0.058 0.000 0.855 177 L CB 0.694 42.805 42.059 0.088 0.000 1.114 177 L HN 0.930 nan 8.230 nan 0.000 0.485 178 T N 4.767 119.291 114.554 -0.050 0.000 3.233 178 T HA 0.208 4.558 4.350 0.000 0.000 0.324 178 T C -0.582 174.092 174.700 -0.044 0.000 0.992 178 T CA -0.410 61.687 62.100 -0.005 0.000 1.414 178 T CB -0.167 68.683 68.868 -0.030 0.000 0.935 178 T HN 0.298 nan 8.240 nan 0.000 0.544 179 Y N 2.483 122.802 120.300 0.032 0.000 2.610 179 Y HA 0.238 4.788 4.550 0.000 0.000 0.332 179 Y C -1.802 174.096 175.900 -0.004 0.000 1.201 179 Y CA -1.495 56.608 58.100 0.006 0.000 1.465 179 Y CB 0.127 38.608 38.460 0.035 0.000 1.283 179 Y HN 0.341 nan 8.280 nan 0.000 0.563 180 P HA -0.082 nan 4.420 nan 0.000 0.254 180 P C -0.472 176.874 177.300 0.075 0.000 1.186 180 P CA 0.442 63.579 63.100 0.062 0.000 0.868 180 P CB 0.090 31.813 31.700 0.038 0.000 0.856 181 N N 0.000 118.737 118.700 0.061 0.000 1.763 181 N HA 0.000 4.740 4.740 0.000 0.000 0.220 181 N CA 0.000 53.079 53.050 0.048 0.000 0.885 181 N CB 0.000 38.515 38.487 0.047 0.000 1.341 181 N HN 0.000 nan 8.380 nan 0.000 0.667