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 2qre_1_G DATA FIRST_RESID 2 DATA SEQUENCE MDVQETQKGA LKEIQAFIRS RTSYDVLPTS FRLIVFDVTL FVKTSLSLLT DATA SEQUENCE LNNIVSAPLW DSEANKFAGL LTMADFVNVI KYYYQSSSFP EAIAEIDKFR DATA SEQUENCE LLGLREVERK IGAIPPETIY VHPMHSLMDA CLAMSKSRAR RIPLIDVDGE DATA SEQUENCE TGSEMIVSVL TQYRILKFIS MNCKETAMLR VPLNQMTIGT WSNLATASME DATA SEQUENCE TKVYDVIKML AEKNISAVPI VNSEGTLLNV YESVDVMHLI QDGDYSNLDL DATA SEQUENCE SVGEALLKRP ANFDGVHTCR ATDRLDGIFD AIKHSRVHRL FVVDENLKLE DATA SEQUENCE GILSLADILN YIIYD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.301 176.300 0.002 0.000 1.140 2 M CA 0.000 55.301 55.300 0.002 0.000 0.988 2 M CB 0.000 32.601 32.600 0.002 0.000 1.302 3 D N 0.896 121.299 120.400 0.004 0.000 2.564 3 D HA 0.293 4.896 4.640 -0.063 0.000 0.273 3 D C 1.055 177.359 176.300 0.007 0.000 1.192 3 D CA -0.274 53.728 54.000 0.005 0.000 1.080 3 D CB 1.704 42.507 40.800 0.005 0.000 1.160 3 D HN -0.027 nan 8.370 nan 0.000 0.607 4 V N -0.049 119.870 119.914 0.008 0.000 2.287 4 V HA -0.272 3.810 4.120 -0.063 0.000 0.248 4 V C 2.473 178.578 176.094 0.018 0.000 1.053 4 V CA 2.637 64.943 62.300 0.011 0.000 1.027 4 V CB -0.718 31.110 31.823 0.009 0.000 0.646 4 V HN 0.656 nan 8.190 nan 0.000 0.447 5 Q N -0.350 119.462 119.800 0.020 0.000 2.436 5 Q HA -0.025 4.277 4.340 -0.063 0.000 0.209 5 Q C 1.820 177.839 176.000 0.031 0.000 0.965 5 Q CA 1.735 57.555 55.803 0.029 0.000 0.910 5 Q CB -0.048 28.705 28.738 0.025 0.000 0.980 5 Q HN 0.866 nan 8.270 nan 0.000 0.491 6 E N -1.773 118.439 120.200 0.022 0.000 2.434 6 E HA 0.065 4.377 4.350 -0.063 0.000 0.207 6 E C 1.682 178.291 176.600 0.015 0.000 0.929 6 E CA 0.679 57.090 56.400 0.018 0.000 1.001 6 E CB -0.325 29.383 29.700 0.012 0.000 1.016 6 E HN 0.324 nan 8.360 nan 0.000 0.502 7 T N 0.273 114.835 114.554 0.012 0.000 2.857 7 T HA -0.095 4.217 4.350 -0.063 0.000 0.266 7 T C 2.112 176.819 174.700 0.011 0.000 1.048 7 T CA 1.419 63.523 62.100 0.006 0.000 1.139 7 T CB -0.012 68.856 68.868 0.001 0.000 0.874 7 T HN 0.515 nan 8.240 nan 0.000 0.455 8 Q N 0.906 120.720 119.800 0.024 0.000 2.079 8 Q HA -0.035 4.268 4.340 -0.063 0.000 0.200 8 Q C 2.271 178.304 176.000 0.055 0.000 0.974 8 Q CA 1.351 57.179 55.803 0.041 0.000 0.840 8 Q CB -0.024 28.750 28.738 0.060 0.000 0.898 8 Q HN 0.333 nan 8.270 nan 0.000 0.430 9 K N -0.710 119.720 120.400 0.051 0.000 2.057 9 K HA -0.121 4.161 4.320 -0.063 0.000 0.207 9 K C 1.934 178.552 176.600 0.031 0.000 1.049 9 K CA 1.341 57.657 56.287 0.048 0.000 0.931 9 K CB -0.363 32.159 32.500 0.037 0.000 0.714 9 K HN 0.406 nan 8.250 nan 0.000 0.440 10 G N 0.097 108.908 108.800 0.019 0.000 2.403 10 G HA2 -0.200 3.722 3.960 -0.063 0.000 0.216 10 G HA3 -0.200 3.722 3.960 -0.063 0.000 0.216 10 G C 1.502 176.403 174.900 0.002 0.000 1.154 10 G CA 0.801 45.907 45.100 0.009 0.000 0.784 10 G HN 0.393 nan 8.290 nan 0.000 0.538 11 A N 0.750 123.568 122.820 -0.003 0.000 1.898 11 A HA 0.129 4.411 4.320 -0.063 0.000 0.216 11 A C 2.353 179.927 177.584 -0.016 0.000 1.181 11 A CA 0.974 52.996 52.037 -0.025 0.000 0.620 11 A CB -0.455 18.520 19.000 -0.041 0.000 0.819 11 A HN 0.276 nan 8.150 nan 0.000 0.442 12 L N -0.302 120.933 121.223 0.021 0.000 2.010 12 L HA -0.246 4.057 4.340 -0.063 0.000 0.219 12 L C 2.456 179.343 176.870 0.028 0.000 1.077 12 L CA 2.127 56.995 54.840 0.046 0.000 0.773 12 L CB -0.829 41.278 42.059 0.080 0.000 0.892 12 L HN 0.358 nan 8.230 nan 0.000 0.436 13 K N -0.257 120.156 120.400 0.020 0.000 2.160 13 K HA -0.185 4.098 4.320 -0.063 0.000 0.206 13 K C 1.898 178.510 176.600 0.019 0.000 1.047 13 K CA 1.040 57.337 56.287 0.017 0.000 0.930 13 K CB -0.036 32.472 32.500 0.012 0.000 0.720 13 K HN 0.402 nan 8.250 nan 0.000 0.450 14 E N 0.554 120.760 120.200 0.011 0.000 2.051 14 E HA -0.065 4.247 4.350 -0.063 0.000 0.189 14 E C 2.056 178.684 176.600 0.047 0.000 0.979 14 E CA 0.751 57.161 56.400 0.017 0.000 0.803 14 E CB -0.191 29.499 29.700 -0.016 0.000 0.761 14 E HN 0.425 nan 8.360 nan 0.000 0.451 15 I N -0.480 120.097 120.570 0.012 0.000 2.614 15 I HA -0.172 3.960 4.170 -0.063 0.000 0.258 15 I C 1.982 178.179 176.117 0.133 0.000 1.189 15 I CA 0.968 62.284 61.300 0.027 0.000 1.462 15 I CB -0.638 37.315 38.000 -0.079 0.000 1.092 15 I HN -0.006 nan 8.210 nan 0.000 0.442 16 Q N 2.035 121.888 119.800 0.088 0.000 2.033 16 Q HA -0.015 4.288 4.340 -0.063 0.000 0.196 16 Q C 2.667 178.715 176.000 0.080 0.000 0.970 16 Q CA 1.532 57.379 55.803 0.073 0.000 0.828 16 Q CB -0.274 28.483 28.738 0.031 0.000 0.895 16 Q HN 0.600 nan 8.270 nan 0.000 0.440 17 A N 1.072 123.934 122.820 0.070 0.000 1.948 17 A HA -0.243 4.039 4.320 -0.063 0.000 0.220 17 A C 1.924 179.555 177.584 0.079 0.000 1.177 17 A CA 1.532 53.602 52.037 0.056 0.000 0.636 17 A CB -0.953 18.076 19.000 0.049 0.000 0.815 17 A HN 0.483 nan 8.150 nan 0.000 0.449 18 F N 1.514 121.457 119.950 -0.012 0.000 2.095 18 F HA -0.205 4.284 4.527 -0.062 0.000 0.298 18 F C 1.994 177.811 175.800 0.027 0.000 1.104 18 F CA 2.145 60.141 58.000 -0.006 0.000 1.232 18 F CB -0.198 38.781 39.000 -0.035 0.000 0.987 18 F HN 0.355 nan 8.300 nan 0.000 0.475 19 I N -1.328 119.290 120.570 0.080 0.000 2.928 19 I HA -0.038 4.094 4.170 -0.063 0.000 0.266 19 I C 1.957 178.037 176.117 -0.062 0.000 1.234 19 I CA 0.714 62.012 61.300 -0.003 0.000 1.483 19 I CB -0.629 37.472 38.000 0.169 0.000 1.097 19 I HN 0.099 nan 8.210 nan 0.000 0.455 20 R N 1.904 122.375 120.500 -0.048 0.000 2.148 20 R HA -0.055 4.247 4.340 -0.063 0.000 0.227 20 R C 2.394 178.643 176.300 -0.085 0.000 1.103 20 R CA 1.571 57.639 56.100 -0.053 0.000 0.983 20 R CB -0.358 29.922 30.300 -0.034 0.000 0.874 20 R HN 0.617 nan 8.270 nan 0.000 0.451 21 S N -0.119 115.496 115.700 -0.142 0.000 2.528 21 S HA 0.128 4.561 4.470 -0.063 0.000 0.219 21 S C 0.781 175.269 174.600 -0.187 0.000 0.985 21 S CA -0.236 57.871 58.200 -0.155 0.000 0.914 21 S CB 0.266 63.371 63.200 -0.158 0.000 0.776 21 S HN -0.005 nan 8.310 nan 0.000 0.526 22 R N 2.221 122.579 120.500 -0.237 0.000 2.668 22 R HA 0.514 4.816 4.340 -0.063 0.000 0.279 22 R C 0.143 176.393 176.300 -0.083 0.000 0.976 22 R CA -0.195 55.803 56.100 -0.171 0.000 0.978 22 R CB 0.980 31.145 30.300 -0.224 0.000 1.133 22 R HN 0.463 nan 8.270 nan 0.000 0.484 23 T N -2.320 112.216 114.554 -0.028 0.000 2.902 23 T HA 0.162 4.474 4.350 -0.063 0.000 0.280 23 T C 1.211 175.893 174.700 -0.030 0.000 0.992 23 T CA -0.619 61.490 62.100 0.016 0.000 1.015 23 T CB 1.077 70.008 68.868 0.106 0.000 1.044 23 T HN 0.368 nan 8.240 nan 0.000 0.520 24 S N 0.098 115.794 115.700 -0.006 0.000 2.383 24 S HA -0.145 4.287 4.470 -0.063 0.000 0.229 24 S C 1.495 176.042 174.600 -0.088 0.000 1.030 24 S CA 1.502 59.662 58.200 -0.066 0.000 1.002 24 S CB -0.994 62.194 63.200 -0.020 0.000 0.829 24 S HN 0.798 nan 8.310 nan 0.000 0.467 25 Y N 2.956 123.186 120.300 -0.116 0.000 2.165 25 Y HA -0.206 4.306 4.550 -0.063 0.000 0.286 25 Y C 1.547 177.354 175.900 -0.155 0.000 1.155 25 Y CA 1.787 59.824 58.100 -0.106 0.000 1.164 25 Y CB -0.527 37.912 38.460 -0.034 0.000 0.978 25 Y HN 0.174 nan 8.280 nan 0.000 0.513 26 D N -0.273 120.027 120.400 -0.167 0.000 2.384 26 D HA -0.121 4.481 4.640 -0.063 0.000 0.222 26 D C 2.035 178.032 176.300 -0.505 0.000 0.976 26 D CA 1.094 54.923 54.000 -0.285 0.000 0.915 26 D CB 0.125 40.899 40.800 -0.043 0.000 0.896 26 D HN 0.397 nan 8.370 nan 0.000 0.523 27 V N 0.586 120.098 119.914 -0.670 0.000 2.825 27 V HA -0.007 4.075 4.120 -0.063 0.000 0.246 27 V C 1.278 177.043 176.094 -0.547 0.000 1.068 27 V CA 0.289 62.047 62.300 -0.903 0.000 1.088 27 V CB -0.058 31.277 31.823 -0.813 0.000 0.733 27 V HN 0.088 nan 8.190 nan 0.000 0.468 28 L N 1.247 122.155 121.223 -0.525 0.000 2.461 28 L HA 0.248 4.551 4.340 -0.063 0.000 0.272 28 L C -2.008 174.585 176.870 -0.462 0.000 1.197 28 L CA -1.592 52.880 54.840 -0.613 0.000 0.836 28 L CB -0.937 40.669 42.059 -0.756 0.000 1.105 28 L HN 0.044 nan 8.230 nan 0.000 0.477 29 P HA -0.091 nan 4.420 nan 0.000 0.269 29 P C 0.857 178.144 177.300 -0.022 0.000 1.205 29 P CA 0.095 63.106 63.100 -0.148 0.000 0.780 29 P CB 0.509 32.181 31.700 -0.045 0.000 0.858 30 T N -0.824 113.741 114.554 0.018 0.000 2.821 30 T HA -0.058 4.255 4.350 -0.063 0.000 0.267 30 T C 0.666 175.444 174.700 0.130 0.000 1.046 30 T CA 1.534 63.658 62.100 0.041 0.000 1.139 30 T CB -0.307 68.574 68.868 0.022 0.000 0.871 30 T HN 0.451 nan 8.240 nan 0.000 0.454 31 S N 0.285 116.085 115.700 0.167 0.000 2.677 31 S HA 0.620 5.053 4.470 -0.063 0.000 0.283 31 S C -0.951 173.777 174.600 0.213 0.000 1.159 31 S CA -1.064 57.226 58.200 0.149 0.000 1.001 31 S CB 0.689 63.916 63.200 0.046 0.000 1.032 31 S HN 0.489 nan 8.310 nan 0.000 0.487 32 F N 1.840 121.775 119.950 -0.026 0.000 2.685 32 F HA 0.785 5.273 4.527 -0.064 0.000 0.315 32 F C -0.624 175.164 175.800 -0.019 0.000 1.126 32 F CA -1.382 56.605 58.000 -0.023 0.000 0.950 32 F CB 1.068 40.048 39.000 -0.033 0.000 1.360 32 F HN 0.762 nan 8.300 nan 0.000 0.469 33 R N 1.498 122.032 120.500 0.058 0.000 2.596 33 R HA 0.865 5.168 4.340 -0.063 0.000 0.267 33 R C -1.983 174.351 176.300 0.057 0.000 1.026 33 R CA -0.880 55.199 56.100 -0.036 0.000 1.087 33 R CB 1.894 32.205 30.300 0.018 0.000 1.132 33 R HN 0.964 nan 8.270 nan 0.000 0.531 34 L N 2.329 123.544 121.223 -0.013 0.000 2.491 34 L HA 0.401 4.704 4.340 -0.063 0.000 0.267 34 L C -1.668 175.211 176.870 0.016 0.000 0.971 34 L CA -0.647 54.216 54.840 0.037 0.000 0.857 34 L CB 1.625 43.694 42.059 0.018 0.000 1.226 34 L HN 0.664 nan 8.230 nan 0.000 0.408 35 I N 5.115 125.708 120.570 0.039 0.000 2.474 35 I HA 0.444 4.577 4.170 -0.063 0.000 0.287 35 I C -0.153 175.994 176.117 0.049 0.000 1.048 35 I CA 0.041 61.380 61.300 0.064 0.000 1.383 35 I CB 1.579 39.631 38.000 0.086 0.000 1.412 35 I HN 0.331 nan 8.210 nan 0.000 0.531 36 V N 6.924 126.915 119.914 0.128 0.000 2.656 36 V HA 0.445 4.527 4.120 -0.063 0.000 0.307 36 V C -0.471 175.887 176.094 0.440 0.000 1.051 36 V CA -0.757 61.641 62.300 0.163 0.000 0.893 36 V CB 1.883 33.742 31.823 0.060 0.000 0.999 36 V HN 0.387 nan 8.190 nan 0.000 0.426 37 F N 2.051 122.069 119.950 0.113 0.000 2.421 37 F HA 0.352 4.839 4.527 -0.067 0.000 0.337 37 F C 0.417 176.305 175.800 0.147 0.000 1.105 37 F CA -0.847 57.220 58.000 0.112 0.000 1.049 37 F CB 1.718 40.777 39.000 0.099 0.000 1.139 37 F HN 0.546 nan 8.300 nan 0.000 0.479 38 D N 2.306 122.879 120.400 0.288 0.000 2.417 38 D HA 0.052 4.655 4.640 -0.063 0.000 0.250 38 D C 1.105 177.487 176.300 0.137 0.000 1.166 38 D CA -0.328 53.803 54.000 0.217 0.000 0.881 38 D CB 1.536 42.422 40.800 0.143 0.000 1.164 38 D HN 0.351 nan 8.370 nan 0.000 0.467 39 V N 1.632 121.597 119.914 0.086 0.000 2.794 39 V HA -0.219 3.863 4.120 -0.063 0.000 0.260 39 V C 1.795 177.874 176.094 -0.025 0.000 1.103 39 V CA 2.022 64.332 62.300 0.018 0.000 1.125 39 V CB -1.889 29.907 31.823 -0.046 0.000 0.702 39 V HN 0.768 nan 8.190 nan 0.000 0.494 40 T N -2.301 112.229 114.554 -0.040 0.000 3.129 40 T HA 0.272 4.584 4.350 -0.063 0.000 0.251 40 T C 0.600 175.199 174.700 -0.168 0.000 1.117 40 T CA -0.164 61.871 62.100 -0.108 0.000 1.034 40 T CB -0.629 68.177 68.868 -0.102 0.000 0.968 40 T HN 0.449 nan 8.240 nan 0.000 0.526 41 L N 1.953 123.127 121.223 -0.081 0.000 2.499 41 L HA 0.266 4.568 4.340 -0.063 0.000 0.273 41 L C 0.305 177.139 176.870 -0.060 0.000 1.195 41 L CA -0.629 54.173 54.840 -0.064 0.000 0.882 41 L CB 0.056 42.091 42.059 -0.040 0.000 1.133 41 L HN 0.181 nan 8.230 nan 0.000 0.483 42 F N 1.909 121.887 119.950 0.046 0.000 2.545 42 F HA -0.032 4.463 4.527 -0.054 0.000 0.348 42 F C 1.448 177.315 175.800 0.112 0.000 1.163 42 F CA -0.131 57.918 58.000 0.081 0.000 1.331 42 F CB 0.500 39.535 39.000 0.058 0.000 1.138 42 F HN 0.207 nan 8.300 nan 0.000 0.602 43 V N 2.281 122.430 119.914 0.392 0.000 2.237 43 V HA -0.297 3.786 4.120 -0.063 0.000 0.245 43 V C 2.193 178.461 176.094 0.290 0.000 1.046 43 V CA 1.928 64.447 62.300 0.364 0.000 1.007 43 V CB -0.543 31.535 31.823 0.425 0.000 0.638 43 V HN 0.720 nan 8.190 nan 0.000 0.445 44 K N -0.164 120.381 120.400 0.241 0.000 2.052 44 K HA -0.259 4.023 4.320 -0.063 0.000 0.215 44 K C 2.136 178.795 176.600 0.098 0.000 1.053 44 K CA 2.281 58.650 56.287 0.137 0.000 0.934 44 K CB -0.770 31.780 32.500 0.083 0.000 0.717 44 K HN 0.541 nan 8.250 nan 0.000 0.450 45 T N 1.024 115.644 114.554 0.111 0.000 2.652 45 T HA -0.205 4.107 4.350 -0.063 0.000 0.267 45 T C 2.234 176.926 174.700 -0.013 0.000 1.039 45 T CA 1.996 64.121 62.100 0.042 0.000 1.153 45 T CB -0.489 68.415 68.868 0.059 0.000 0.863 45 T HN 0.464 nan 8.240 nan 0.000 0.428 46 S N 2.074 117.793 115.700 0.031 0.000 2.359 46 S HA -0.081 4.351 4.470 -0.063 0.000 0.224 46 S C 2.138 176.894 174.600 0.260 0.000 1.035 46 S CA 1.097 59.347 58.200 0.082 0.000 1.018 46 S CB -0.950 62.472 63.200 0.370 0.000 0.876 46 S HN 0.465 nan 8.310 nan 0.000 0.448 47 L N 1.198 122.523 121.223 0.170 0.000 2.131 47 L HA -0.060 4.243 4.340 -0.063 0.000 0.210 47 L C 2.930 179.822 176.870 0.036 0.000 1.092 47 L CA 1.340 56.210 54.840 0.051 0.000 0.759 47 L CB -0.672 41.336 42.059 -0.085 0.000 0.903 47 L HN 0.386 nan 8.230 nan 0.000 0.435 48 S N -0.008 115.714 115.700 0.037 0.000 2.368 48 S HA -0.087 4.346 4.470 -0.063 0.000 0.224 48 S C 1.934 176.567 174.600 0.056 0.000 1.029 48 S CA 0.985 59.202 58.200 0.027 0.000 0.988 48 S CB -0.199 63.008 63.200 0.012 0.000 0.838 48 S HN 0.304 nan 8.310 nan 0.000 0.462 49 L N 0.967 122.232 121.223 0.069 0.000 2.201 49 L HA -0.067 4.235 4.340 -0.063 0.000 0.212 49 L C 1.995 179.033 176.870 0.281 0.000 1.105 49 L CA 0.788 55.708 54.840 0.132 0.000 0.775 49 L CB -0.533 41.498 42.059 -0.046 0.000 0.913 49 L HN 0.298 nan 8.230 nan 0.000 0.440 50 L N -1.372 120.016 121.223 0.275 0.000 2.068 50 L HA -0.111 4.191 4.340 -0.063 0.000 0.204 50 L C 2.599 179.525 176.870 0.094 0.000 1.076 50 L CA 1.243 56.192 54.840 0.183 0.000 0.753 50 L CB -1.093 41.038 42.059 0.121 0.000 0.910 50 L HN 0.140 nan 8.230 nan 0.000 0.439 51 T N 0.770 115.360 114.554 0.061 0.000 2.665 51 T HA -0.191 4.121 4.350 -0.063 0.000 0.268 51 T C 1.947 176.693 174.700 0.077 0.000 1.035 51 T CA 1.420 63.553 62.100 0.056 0.000 1.151 51 T CB -0.339 68.556 68.868 0.045 0.000 0.862 51 T HN 0.182 nan 8.240 nan 0.000 0.438 52 L N 0.462 121.730 121.223 0.076 0.000 2.217 52 L HA 0.026 4.328 4.340 -0.063 0.000 0.211 52 L C 1.859 178.774 176.870 0.076 0.000 1.107 52 L CA 1.199 56.080 54.840 0.068 0.000 0.783 52 L CB -0.481 41.612 42.059 0.058 0.000 0.919 52 L HN 0.349 nan 8.230 nan 0.000 0.442 53 N N -0.744 118.013 118.700 0.094 0.000 2.236 53 N HA -0.019 4.684 4.740 -0.063 0.000 0.196 53 N C 0.265 175.823 175.510 0.080 0.000 1.114 53 N CA -0.122 52.983 53.050 0.092 0.000 0.859 53 N CB 0.410 38.970 38.487 0.121 0.000 0.982 53 N HN 0.118 nan 8.380 nan 0.000 0.493 54 N N 0.195 118.942 118.700 0.079 0.000 2.948 54 N HA -0.141 4.561 4.740 -0.063 0.000 0.239 54 N C -0.792 174.756 175.510 0.064 0.000 0.954 54 N CA 0.674 53.769 53.050 0.076 0.000 0.941 54 N CB -1.352 37.178 38.487 0.071 0.000 1.101 54 N HN 0.435 nan 8.380 nan 0.000 0.579 55 I N -2.784 117.819 120.570 0.055 0.000 2.566 55 I HA 0.435 4.567 4.170 -0.063 0.000 0.303 55 I C 1.665 177.787 176.117 0.008 0.000 0.983 55 I CA -0.891 60.428 61.300 0.032 0.000 1.235 55 I CB 1.361 39.375 38.000 0.023 0.000 1.386 55 I HN -0.146 nan 8.210 nan 0.000 0.494 56 V N 0.393 120.303 119.914 -0.005 0.000 3.621 56 V HA 0.340 4.422 4.120 -0.063 0.000 0.285 56 V C 0.655 176.741 176.094 -0.013 0.000 1.346 56 V CA 0.205 62.493 62.300 -0.019 0.000 1.104 56 V CB -0.700 31.103 31.823 -0.033 0.000 0.913 56 V HN 0.809 nan 8.190 nan 0.000 0.432 57 S N -0.408 115.269 115.700 -0.040 0.000 2.565 57 S HA 0.865 5.297 4.470 -0.063 0.000 0.269 57 S C -1.243 173.249 174.600 -0.180 0.000 1.153 57 S CA 0.168 58.327 58.200 -0.068 0.000 0.835 57 S CB 1.930 65.115 63.200 -0.024 0.000 1.122 57 S HN 1.232 nan 8.310 nan 0.000 0.462 58 A N 3.506 126.173 122.820 -0.254 0.000 2.488 58 A HA 0.803 5.086 4.320 -0.063 0.000 0.295 58 A C -3.185 174.307 177.584 -0.153 0.000 1.045 58 A CA -1.441 50.374 52.037 -0.369 0.000 0.703 58 A CB 1.535 19.873 19.000 -1.102 0.000 1.271 58 A HN 0.477 nan 8.150 nan 0.000 0.400 59 P HA 0.403 nan 4.420 nan 0.000 0.275 59 P C -0.785 176.629 177.300 0.190 0.000 1.228 59 P CA 0.044 63.261 63.100 0.194 0.000 0.786 59 P CB 0.734 32.598 31.700 0.274 0.000 0.927 60 L N 2.498 123.823 121.223 0.170 0.000 2.309 60 L HA 0.460 4.762 4.340 -0.063 0.000 0.282 60 L C 0.197 177.233 176.870 0.277 0.000 1.036 60 L CA -0.587 54.339 54.840 0.144 0.000 0.806 60 L CB 1.716 43.763 42.059 -0.021 0.000 1.220 60 L HN 0.438 nan 8.230 nan 0.000 0.429 61 W N 4.114 125.449 121.300 0.057 0.000 2.417 61 W HA 0.202 4.854 4.660 -0.013 0.000 0.315 61 W C -0.782 175.747 176.519 0.017 0.000 1.045 61 W CA -0.564 56.816 57.345 0.059 0.000 1.221 61 W CB 1.870 31.377 29.460 0.079 0.000 1.309 61 W HN 0.479 nan 8.180 nan 0.000 0.453 62 D N 3.223 123.342 120.400 -0.468 0.000 2.441 62 D HA 0.037 4.639 4.640 -0.063 0.000 0.221 62 D C 1.416 177.166 176.300 -0.917 0.000 1.156 62 D CA 0.131 53.824 54.000 -0.512 0.000 0.896 62 D CB 1.142 41.722 40.800 -0.366 0.000 1.028 62 D HN 0.319 nan 8.370 nan 0.000 0.509 63 S N 2.868 118.163 115.700 -0.675 0.000 2.419 63 S HA -0.202 4.230 4.470 -0.063 0.000 0.233 63 S C 1.609 176.040 174.600 -0.282 0.000 1.016 63 S CA 0.572 58.491 58.200 -0.470 0.000 0.974 63 S CB -0.171 63.038 63.200 0.016 0.000 0.786 63 S HN 0.579 nan 8.310 nan 0.000 0.492 64 E N 2.398 122.450 120.200 -0.247 0.000 2.023 64 E HA -0.154 4.158 4.350 -0.063 0.000 0.196 64 E C 1.746 178.247 176.600 -0.165 0.000 1.003 64 E CA 1.626 57.930 56.400 -0.160 0.000 0.809 64 E CB -0.452 29.166 29.700 -0.136 0.000 0.755 64 E HN 0.667 nan 8.360 nan 0.000 0.449 65 A N 0.144 122.826 122.820 -0.230 0.000 2.387 65 A HA 0.146 4.429 4.320 -0.063 0.000 0.234 65 A C -0.005 177.431 177.584 -0.248 0.000 1.253 65 A CA 0.307 52.230 52.037 -0.190 0.000 0.894 65 A CB -0.180 18.726 19.000 -0.157 0.000 0.963 65 A HN 0.425 nan 8.150 nan 0.000 0.508 66 N N 0.231 118.672 118.700 -0.433 0.000 2.688 66 N HA -0.167 4.536 4.740 -0.063 0.000 0.258 66 N C -0.529 174.593 175.510 -0.647 0.000 1.016 66 N CA 1.397 54.047 53.050 -0.667 0.000 0.747 66 N CB -1.050 37.425 38.487 -0.020 0.000 0.895 66 N HN 0.663 nan 8.380 nan 0.000 0.543 67 K N -0.088 119.852 120.400 -0.768 0.000 2.352 67 K HA 0.511 4.794 4.320 -0.063 0.000 0.240 67 K C -0.602 175.872 176.600 -0.211 0.000 1.017 67 K CA -0.922 55.170 56.287 -0.325 0.000 0.851 67 K CB 1.421 33.809 32.500 -0.186 0.000 1.261 67 K HN 0.092 nan 8.250 nan 0.000 0.451 68 F N 1.045 120.966 119.950 -0.048 0.000 2.404 68 F HA 0.350 4.840 4.527 -0.062 0.000 0.358 68 F C 0.068 175.867 175.800 -0.002 0.000 1.120 68 F CA -0.424 57.623 58.000 0.080 0.000 1.144 68 F CB 0.803 39.865 39.000 0.102 0.000 1.133 68 F HN 0.546 nan 8.300 nan 0.000 0.495 69 A N 5.409 127.967 122.820 -0.436 0.000 2.797 69 A HA 0.624 4.907 4.320 -0.063 0.000 0.287 69 A C 0.951 178.184 177.584 -0.584 0.000 1.369 69 A CA 0.333 52.119 52.037 -0.419 0.000 0.968 69 A CB -1.362 17.498 19.000 -0.232 0.000 1.069 69 A HN 1.758 nan 8.150 nan 0.000 0.571 70 G N -0.953 107.119 108.800 -1.215 0.000 2.582 70 G HA2 0.152 4.075 3.960 -0.063 0.000 0.222 70 G HA3 0.152 4.075 3.960 -0.063 0.000 0.222 70 G C -0.907 173.636 174.900 -0.595 0.000 1.311 70 G CA -0.191 44.399 45.100 -0.850 0.000 0.915 70 G HN 1.441 nan 8.290 nan 0.000 0.528 71 L N -0.802 120.332 121.223 -0.149 0.000 2.410 71 L HA 0.824 5.126 4.340 -0.063 0.000 0.270 71 L C -0.356 176.503 176.870 -0.019 0.000 0.983 71 L CA -0.914 53.943 54.840 0.028 0.000 0.822 71 L CB 1.750 43.908 42.059 0.166 0.000 1.285 71 L HN 1.132 nan 8.230 nan 0.000 0.409 72 L N 5.450 126.661 121.223 -0.022 0.000 2.358 72 L HA 0.457 4.759 4.340 -0.063 0.000 0.274 72 L C 0.341 177.218 176.870 0.011 0.000 1.136 72 L CA 0.283 55.111 54.840 -0.019 0.000 0.970 72 L CB 0.070 42.138 42.059 0.014 0.000 1.314 72 L HN 0.875 nan 8.230 nan 0.000 0.427 73 T N 0.551 115.115 114.554 0.017 0.000 2.814 73 T HA 0.220 4.533 4.350 -0.063 0.000 0.284 73 T C 1.149 175.919 174.700 0.116 0.000 0.998 73 T CA -0.758 61.371 62.100 0.048 0.000 0.935 73 T CB 0.801 69.690 68.868 0.034 0.000 1.167 73 T HN 0.377 nan 8.240 nan 0.000 0.545 74 M N 0.286 119.964 119.600 0.130 0.000 2.562 74 M HA 0.234 4.676 4.480 -0.063 0.000 0.257 74 M C 2.386 178.805 176.300 0.198 0.000 1.099 74 M CA 0.393 55.827 55.300 0.223 0.000 1.099 74 M CB -1.805 30.867 32.600 0.121 0.000 1.427 74 M HN 0.922 nan 8.290 nan 0.000 0.489 75 A N 0.001 122.880 122.820 0.099 0.000 2.067 75 A HA -0.153 4.129 4.320 -0.063 0.000 0.219 75 A C 1.689 179.289 177.584 0.027 0.000 1.158 75 A CA 1.737 53.814 52.037 0.066 0.000 0.661 75 A CB -0.666 18.357 19.000 0.037 0.000 0.801 75 A HN 0.426 nan 8.150 nan 0.000 0.452 76 D N -0.637 119.729 120.400 -0.056 0.000 2.091 76 D HA -0.080 4.522 4.640 -0.063 0.000 0.199 76 D C 1.418 177.585 176.300 -0.221 0.000 0.980 76 D CA 1.416 55.277 54.000 -0.232 0.000 0.831 76 D CB -0.365 40.156 40.800 -0.465 0.000 0.987 76 D HN 0.517 nan 8.370 nan 0.000 0.460 77 F N 0.474 120.466 119.950 0.069 0.000 2.171 77 F HA -0.130 4.361 4.527 -0.060 0.000 0.300 77 F C 2.391 178.265 175.800 0.123 0.000 1.090 77 F CA 0.374 58.435 58.000 0.101 0.000 1.293 77 F CB -0.643 38.428 39.000 0.118 0.000 1.013 77 F HN -0.134 nan 8.300 nan 0.000 0.486 78 V N 0.375 120.449 119.914 0.266 0.000 2.490 78 V HA -0.278 3.804 4.120 -0.063 0.000 0.250 78 V C 1.950 178.150 176.094 0.177 0.000 1.061 78 V CA 1.901 64.324 62.300 0.207 0.000 1.064 78 V CB -0.521 31.400 31.823 0.163 0.000 0.670 78 V HN 0.356 nan 8.190 nan 0.000 0.461 79 N N -0.677 118.102 118.700 0.133 0.000 2.336 79 N HA -0.048 4.655 4.740 -0.063 0.000 0.177 79 N C 1.724 177.342 175.510 0.180 0.000 1.018 79 N CA 1.259 54.382 53.050 0.121 0.000 0.878 79 N CB -0.275 38.239 38.487 0.045 0.000 0.997 79 N HN 0.366 nan 8.380 nan 0.000 0.433 80 V N 2.147 122.158 119.914 0.163 0.000 2.261 80 V HA -0.172 3.911 4.120 -0.063 0.000 0.246 80 V C 2.212 178.556 176.094 0.418 0.000 1.047 80 V CA 1.567 64.031 62.300 0.274 0.000 1.015 80 V CB -0.461 31.443 31.823 0.134 0.000 0.642 80 V HN 0.289 nan 8.190 nan 0.000 0.446 81 I N -0.074 120.689 120.570 0.322 0.000 2.226 81 I HA -0.180 3.952 4.170 -0.063 0.000 0.245 81 I C 2.365 178.785 176.117 0.504 0.000 1.100 81 I CA 2.546 64.080 61.300 0.389 0.000 1.374 81 I CB -1.071 37.161 38.000 0.387 0.000 1.057 81 I HN 0.293 nan 8.210 nan 0.000 0.413 82 K N 0.156 120.780 120.400 0.374 0.000 2.097 82 K HA -0.272 4.010 4.320 -0.063 0.000 0.206 82 K C 2.299 179.097 176.600 0.329 0.000 1.049 82 K CA 1.959 58.433 56.287 0.312 0.000 0.933 82 K CB -0.676 31.953 32.500 0.215 0.000 0.717 82 K HN 0.581 nan 8.250 nan 0.000 0.442 83 Y N 0.553 120.988 120.300 0.225 0.000 2.109 83 Y HA -0.253 4.262 4.550 -0.060 0.000 0.285 83 Y C 2.010 178.001 175.900 0.151 0.000 1.131 83 Y CA 1.855 60.048 58.100 0.154 0.000 1.121 83 Y CB -0.924 37.605 38.460 0.114 0.000 0.987 83 Y HN 0.034 nan 8.280 nan 0.000 0.495 84 Y N -0.949 119.318 120.300 -0.055 0.000 2.181 84 Y HA -0.370 4.141 4.550 -0.064 0.000 0.284 84 Y C 2.297 178.079 175.900 -0.196 0.000 1.179 84 Y CA 2.257 60.250 58.100 -0.177 0.000 1.179 84 Y CB -0.744 37.697 38.460 -0.032 0.000 0.973 84 Y HN 0.236 nan 8.280 nan 0.000 0.519 85 Y N -0.786 119.551 120.300 0.062 0.000 2.314 85 Y HA -0.208 4.304 4.550 -0.063 0.000 0.293 85 Y C 2.312 178.180 175.900 -0.053 0.000 1.129 85 Y CA 1.497 59.595 58.100 -0.003 0.000 1.201 85 Y CB -0.160 38.327 38.460 0.045 0.000 0.999 85 Y HN 0.150 nan 8.280 nan 0.000 0.541 86 Q N -1.678 118.163 119.800 0.068 0.000 2.408 86 Q HA 0.012 4.314 4.340 -0.063 0.000 0.205 86 Q C 1.704 177.636 176.000 -0.113 0.000 0.919 86 Q CA 0.687 56.495 55.803 0.008 0.000 0.932 86 Q CB 0.407 29.177 28.738 0.053 0.000 1.058 86 Q HN 0.322 nan 8.270 nan 0.000 0.517 87 S N -0.389 115.144 115.700 -0.278 0.000 2.566 87 S HA 0.058 4.490 4.470 -0.063 0.000 0.234 87 S C 0.698 175.134 174.600 -0.273 0.000 1.075 87 S CA -0.241 57.743 58.200 -0.360 0.000 0.926 87 S CB 0.631 63.359 63.200 -0.787 0.000 0.811 87 S HN 0.068 nan 8.310 nan 0.000 0.518 88 S N 1.495 117.029 115.700 -0.276 0.000 2.545 88 S HA 0.274 4.707 4.470 -0.063 0.000 0.275 88 S C 0.777 175.282 174.600 -0.158 0.000 1.299 88 S CA -0.510 57.595 58.200 -0.159 0.000 1.048 88 S CB 0.853 63.994 63.200 -0.098 0.000 0.938 88 S HN 0.260 nan 8.310 nan 0.000 0.496 89 S N 3.732 119.317 115.700 -0.190 0.000 2.603 89 S HA 0.205 4.637 4.470 -0.063 0.000 0.220 89 S C -0.388 173.810 174.600 -0.669 0.000 0.967 89 S CA 0.184 58.122 58.200 -0.437 0.000 0.920 89 S CB -0.249 62.611 63.200 -0.567 0.000 0.773 89 S HN 0.667 nan 8.310 nan 0.000 0.529 90 F N 1.381 121.271 119.950 -0.100 0.000 2.325 90 F HA 0.374 4.864 4.527 -0.063 0.000 0.369 90 F C -1.987 173.739 175.800 -0.123 0.000 1.095 90 F CA -2.353 55.595 58.000 -0.087 0.000 1.082 90 F CB 1.331 40.298 39.000 -0.056 0.000 1.289 90 F HN -0.079 nan 8.300 nan 0.000 0.462 91 P HA -0.196 nan 4.420 nan 0.000 0.219 91 P C 1.006 178.244 177.300 -0.103 0.000 1.146 91 P CA 1.321 64.327 63.100 -0.156 0.000 0.808 91 P CB 0.207 31.838 31.700 -0.115 0.000 0.779 92 E N -1.132 119.071 120.200 0.005 0.000 2.472 92 E HA 0.172 4.485 4.350 -0.063 0.000 0.196 92 E C 1.700 178.307 176.600 0.011 0.000 1.033 92 E CA 0.339 56.747 56.400 0.013 0.000 0.886 92 E CB -0.526 29.195 29.700 0.035 0.000 0.944 92 E HN 0.068 nan 8.360 nan 0.000 0.492 93 A N 2.158 125.014 122.820 0.060 0.000 1.948 93 A HA -0.203 4.080 4.320 -0.063 0.000 0.220 93 A C 2.206 179.820 177.584 0.050 0.000 1.177 93 A CA 1.445 53.552 52.037 0.117 0.000 0.636 93 A CB -0.665 18.477 19.000 0.237 0.000 0.815 93 A HN 0.282 nan 8.150 nan 0.000 0.449 94 I N 0.168 120.687 120.570 -0.086 0.000 2.236 94 I HA -0.295 3.838 4.170 -0.063 0.000 0.249 94 I C 2.499 178.286 176.117 -0.550 0.000 1.102 94 I CA 1.408 62.437 61.300 -0.451 0.000 1.365 94 I CB -0.512 37.310 38.000 -0.296 0.000 1.051 94 I HN 0.315 nan 8.210 nan 0.000 0.420 95 A N -0.542 122.092 122.820 -0.310 0.000 2.070 95 A HA -0.250 4.032 4.320 -0.063 0.000 0.220 95 A C 2.258 179.701 177.584 -0.235 0.000 1.159 95 A CA 1.459 53.331 52.037 -0.274 0.000 0.656 95 A CB -0.901 18.113 19.000 0.025 0.000 0.800 95 A HN 0.658 nan 8.150 nan 0.000 0.453 96 E N 0.475 120.566 120.200 -0.182 0.000 2.455 96 E HA -0.141 4.172 4.350 -0.063 0.000 0.202 96 E C 1.258 177.821 176.600 -0.062 0.000 1.045 96 E CA 0.948 57.286 56.400 -0.103 0.000 0.872 96 E CB -0.165 29.526 29.700 -0.014 0.000 0.792 96 E HN 0.693 nan 8.360 nan 0.000 0.542 97 I N -1.077 119.424 120.570 -0.114 0.000 3.858 97 I HA 0.117 4.250 4.170 -0.063 0.000 0.325 97 I C 0.107 176.335 176.117 0.184 0.000 1.403 97 I CA 0.481 61.883 61.300 0.171 0.000 1.169 97 I CB 0.038 38.054 38.000 0.026 0.000 1.077 97 I HN -0.112 nan 8.210 nan 0.000 0.403 98 D N 1.749 122.211 120.400 0.103 0.000 2.388 98 D HA -0.010 4.593 4.640 -0.063 0.000 0.208 98 D C 2.140 178.536 176.300 0.161 0.000 1.035 98 D CA 0.654 54.763 54.000 0.182 0.000 0.875 98 D CB 0.449 41.361 40.800 0.187 0.000 0.984 98 D HN 0.572 nan 8.370 nan 0.000 0.508 99 K N -0.062 120.384 120.400 0.076 0.000 2.057 99 K HA -0.097 4.186 4.320 -0.063 0.000 0.206 99 K C 0.757 177.521 176.600 0.272 0.000 1.050 99 K CA 0.398 56.728 56.287 0.073 0.000 0.935 99 K CB -0.543 31.887 32.500 -0.117 0.000 0.715 99 K HN -0.006 nan 8.250 nan 0.000 0.439 100 F N 2.934 123.005 119.950 0.202 0.000 2.602 100 F HA 0.011 4.499 4.527 -0.066 0.000 0.367 100 F C 1.098 176.976 175.800 0.131 0.000 1.126 100 F CA -0.451 57.632 58.000 0.139 0.000 1.321 100 F CB 0.551 39.602 39.000 0.084 0.000 1.094 100 F HN -0.020 nan 8.300 nan 0.000 0.594 101 R N 2.730 123.361 120.500 0.219 0.000 2.543 101 R HA 0.177 4.479 4.340 -0.063 0.000 0.268 101 R C 0.867 177.203 176.300 0.060 0.000 1.067 101 R CA -1.035 55.058 56.100 -0.012 0.000 1.142 101 R CB 0.463 30.635 30.300 -0.214 0.000 1.110 101 R HN 0.514 nan 8.270 nan 0.000 0.549 102 L N 1.533 122.771 121.223 0.025 0.000 2.021 102 L HA -0.237 4.066 4.340 -0.063 0.000 0.215 102 L C 2.214 179.048 176.870 -0.060 0.000 1.074 102 L CA 1.466 56.309 54.840 0.005 0.000 0.760 102 L CB -1.008 41.078 42.059 0.045 0.000 0.889 102 L HN 0.615 nan 8.230 nan 0.000 0.433 103 L N -0.181 121.008 121.223 -0.055 0.000 1.997 103 L HA -0.205 4.098 4.340 -0.063 0.000 0.216 103 L C 2.295 179.119 176.870 -0.078 0.000 1.074 103 L CA 2.336 57.133 54.840 -0.071 0.000 0.763 103 L CB -1.272 40.752 42.059 -0.059 0.000 0.890 103 L HN 0.345 nan 8.230 nan 0.000 0.434 104 G N -1.752 107.036 108.800 -0.020 0.000 2.534 104 G HA2 -0.164 3.758 3.960 -0.063 0.000 0.217 104 G HA3 -0.164 3.758 3.960 -0.063 0.000 0.217 104 G C 1.446 176.038 174.900 -0.514 0.000 1.128 104 G CA 0.672 45.764 45.100 -0.013 0.000 0.784 104 G HN 0.374 nan 8.290 nan 0.000 0.542 105 L N 0.254 121.219 121.223 -0.431 0.000 2.127 105 L HA 0.306 4.608 4.340 -0.063 0.000 0.203 105 L C 2.619 179.262 176.870 -0.377 0.000 1.080 105 L CA 1.138 55.648 54.840 -0.551 0.000 0.768 105 L CB -0.493 41.367 42.059 -0.331 0.000 0.924 105 L HN 0.045 nan 8.230 nan 0.000 0.444 106 R N -0.437 119.907 120.500 -0.259 0.000 2.152 106 R HA -0.125 4.178 4.340 -0.063 0.000 0.232 106 R C 1.968 178.157 176.300 -0.185 0.000 1.117 106 R CA 0.976 56.956 56.100 -0.202 0.000 0.981 106 R CB -0.119 30.084 30.300 -0.161 0.000 0.870 106 R HN 0.388 nan 8.270 nan 0.000 0.451 107 E N 0.256 120.341 120.200 -0.192 0.000 2.072 107 E HA -0.104 4.209 4.350 -0.063 0.000 0.190 107 E C 2.138 178.635 176.600 -0.172 0.000 0.982 107 E CA 0.911 57.223 56.400 -0.147 0.000 0.803 107 E CB -0.177 29.471 29.700 -0.088 0.000 0.755 107 E HN 0.075 nan 8.360 nan 0.000 0.453 108 V N 1.476 121.234 119.914 -0.260 0.000 2.332 108 V HA -0.257 3.826 4.120 -0.063 0.000 0.248 108 V C 2.182 178.130 176.094 -0.242 0.000 1.055 108 V CA 1.997 64.151 62.300 -0.243 0.000 1.038 108 V CB -0.521 31.126 31.823 -0.293 0.000 0.651 108 V HN 0.257 nan 8.190 nan 0.000 0.450 109 E N -0.350 119.713 120.200 -0.229 0.000 2.150 109 E HA -0.230 4.082 4.350 -0.063 0.000 0.193 109 E C 2.421 178.925 176.600 -0.160 0.000 0.985 109 E CA 0.992 57.276 56.400 -0.194 0.000 0.814 109 E CB -0.109 29.487 29.700 -0.173 0.000 0.752 109 E HN 0.406 nan 8.360 nan 0.000 0.466 110 R N 1.347 121.762 120.500 -0.141 0.000 2.070 110 R HA -0.149 4.154 4.340 -0.063 0.000 0.233 110 R C 2.226 178.461 176.300 -0.109 0.000 1.137 110 R CA 1.745 57.781 56.100 -0.107 0.000 0.945 110 R CB -0.097 30.149 30.300 -0.091 0.000 0.845 110 R HN -0.051 nan 8.270 nan 0.000 0.430 111 K N 0.193 120.518 120.400 -0.125 0.000 2.044 111 K HA -0.156 4.126 4.320 -0.063 0.000 0.210 111 K C 1.615 178.121 176.600 -0.156 0.000 1.049 111 K CA 1.788 58.001 56.287 -0.122 0.000 0.927 111 K CB -0.118 32.310 32.500 -0.120 0.000 0.713 111 K HN 0.115 nan 8.250 nan 0.000 0.443 112 I N 0.245 120.670 120.570 -0.242 0.000 2.614 112 I HA -0.012 4.121 4.170 -0.063 0.000 0.258 112 I C 1.701 177.734 176.117 -0.140 0.000 1.189 112 I CA 1.557 62.687 61.300 -0.284 0.000 1.462 112 I CB -1.377 36.326 38.000 -0.495 0.000 1.092 112 I HN 0.633 nan 8.210 nan 0.000 0.442 113 G N 0.230 108.965 108.800 -0.108 0.000 2.144 113 G HA2 -0.218 3.705 3.960 -0.063 0.000 0.218 113 G HA3 -0.218 3.705 3.960 -0.063 0.000 0.218 113 G C 1.208 176.078 174.900 -0.051 0.000 0.988 113 G CA 0.678 45.742 45.100 -0.062 0.000 0.659 113 G HN 0.548 nan 8.290 nan 0.000 0.522 114 A N -0.539 122.239 122.820 -0.071 0.000 1.898 114 A HA 0.550 4.832 4.320 -0.063 0.000 0.214 114 A C 1.215 178.773 177.584 -0.045 0.000 1.183 114 A CA 1.113 53.120 52.037 -0.050 0.000 0.622 114 A CB 0.077 19.039 19.000 -0.062 0.000 0.824 114 A HN 0.732 nan 8.150 nan 0.000 0.444 115 I N 1.575 122.107 120.570 -0.062 0.000 2.315 115 I HA 0.234 4.367 4.170 -0.063 0.000 0.291 115 I C -2.383 173.712 176.117 -0.038 0.000 1.006 115 I CA -2.277 58.991 61.300 -0.053 0.000 1.265 115 I CB 1.669 39.623 38.000 -0.078 0.000 1.387 115 I HN 0.100 nan 8.210 nan 0.000 0.475 116 P HA 0.137 nan 4.420 nan 0.000 0.271 116 P C -1.934 175.362 177.300 -0.007 0.000 1.218 116 P CA -1.098 61.998 63.100 -0.007 0.000 0.780 116 P CB 0.041 31.747 31.700 0.010 0.000 0.901 117 P HA -0.145 nan 4.420 nan 0.000 0.215 117 P C 0.298 177.608 177.300 0.016 0.000 1.157 117 P CA 1.214 64.312 63.100 -0.004 0.000 0.868 117 P CB -0.007 31.691 31.700 -0.003 0.000 0.788 118 E N 0.769 120.988 120.200 0.032 0.000 2.498 118 E HA 0.038 4.351 4.350 -0.063 0.000 0.252 118 E C -0.490 176.164 176.600 0.090 0.000 1.025 118 E CA 0.374 56.813 56.400 0.065 0.000 0.938 118 E CB -0.461 29.274 29.700 0.059 0.000 0.947 118 E HN 0.050 nan 8.360 nan 0.000 0.478 119 T N 5.838 120.472 114.554 0.133 0.000 2.729 119 T HA 0.299 4.612 4.350 -0.063 0.000 0.296 119 T C 0.304 175.207 174.700 0.338 0.000 0.928 119 T CA -0.369 61.848 62.100 0.195 0.000 1.045 119 T CB 0.033 69.005 68.868 0.174 0.000 0.902 119 T HN 0.336 nan 8.240 nan 0.000 0.500 120 I N 5.052 125.794 120.570 0.286 0.000 2.395 120 I HA 0.417 4.550 4.170 -0.063 0.000 0.289 120 I C -0.313 175.955 176.117 0.252 0.000 1.023 120 I CA -0.491 60.934 61.300 0.208 0.000 1.350 120 I CB 0.297 38.357 38.000 0.100 0.000 1.409 120 I HN 0.672 nan 8.210 nan 0.000 0.507 121 Y N 4.867 125.168 120.300 0.003 0.000 2.565 121 Y HA 0.721 5.238 4.550 -0.054 0.000 0.330 121 Y C -1.471 174.380 175.900 -0.081 0.000 1.150 121 Y CA -1.616 56.434 58.100 -0.083 0.000 1.055 121 Y CB 0.648 39.036 38.460 -0.121 0.000 1.337 121 Y HN 0.306 nan 8.280 nan 0.000 0.457 122 V N -0.464 119.400 119.914 -0.085 0.000 2.823 122 V HA 0.567 4.650 4.120 -0.063 0.000 0.312 122 V C -0.610 175.505 176.094 0.035 0.000 1.072 122 V CA -0.976 61.247 62.300 -0.128 0.000 0.937 122 V CB 1.634 33.381 31.823 -0.126 0.000 1.013 122 V HN 1.131 nan 8.190 nan 0.000 0.430 123 H N 4.467 123.475 119.070 -0.104 0.000 2.803 123 H HA 0.328 4.846 4.556 -0.063 0.000 0.330 123 H C -1.930 173.443 175.328 0.076 0.000 1.057 123 H CA -1.018 55.033 56.048 0.006 0.000 1.458 123 H CB 1.871 31.619 29.762 -0.024 0.000 1.470 123 H HN 0.505 nan 8.280 nan 0.000 0.560 124 P HA -0.197 nan 4.420 nan 0.000 0.218 124 P C 0.859 178.298 177.300 0.231 0.000 1.148 124 P CA 1.265 64.431 63.100 0.110 0.000 0.822 124 P CB 0.268 31.986 31.700 0.030 0.000 0.784 125 M N -2.826 117.024 119.600 0.417 0.000 2.502 125 M HA 0.059 4.501 4.480 -0.063 0.000 0.243 125 M C 0.918 177.271 176.300 0.089 0.000 1.130 125 M CA 0.334 55.742 55.300 0.180 0.000 1.055 125 M CB -1.288 31.361 32.600 0.081 0.000 1.457 125 M HN 0.115 nan 8.290 nan 0.000 0.488 126 H N 0.113 119.228 119.070 0.074 0.000 2.660 126 H HA 0.121 4.640 4.556 -0.061 0.000 0.374 126 H C 0.506 175.831 175.328 -0.006 0.000 1.291 126 H CA 0.023 56.069 56.048 -0.003 0.000 1.437 126 H CB 0.830 30.591 29.762 -0.002 0.000 1.509 126 H HN 0.108 nan 8.280 nan 0.000 0.614 127 S N 0.382 116.135 115.700 0.088 0.000 2.560 127 S HA -0.104 4.329 4.470 -0.063 0.000 0.276 127 S C 1.366 175.976 174.600 0.017 0.000 1.350 127 S CA -0.602 57.610 58.200 0.020 0.000 1.024 127 S CB 0.333 63.532 63.200 -0.003 0.000 0.864 127 S HN 0.469 nan 8.310 nan 0.000 0.536 128 L N 4.156 125.368 121.223 -0.018 0.000 2.201 128 L HA 0.065 4.368 4.340 -0.063 0.000 0.212 128 L C 2.112 178.970 176.870 -0.020 0.000 1.105 128 L CA 1.867 56.690 54.840 -0.029 0.000 0.775 128 L CB -0.961 41.075 42.059 -0.038 0.000 0.913 128 L HN 0.892 nan 8.230 nan 0.000 0.440 129 M N -0.026 119.561 119.600 -0.021 0.000 2.082 129 M HA -0.238 4.204 4.480 -0.063 0.000 0.258 129 M C 1.637 177.913 176.300 -0.040 0.000 1.069 129 M CA 1.856 57.136 55.300 -0.033 0.000 1.102 129 M CB -0.805 31.773 32.600 -0.037 0.000 1.336 129 M HN 0.280 nan 8.290 nan 0.000 0.404 130 D N -0.102 120.282 120.400 -0.026 0.000 2.221 130 D HA -0.081 4.521 4.640 -0.063 0.000 0.204 130 D C 1.838 178.104 176.300 -0.056 0.000 0.982 130 D CA 1.532 55.508 54.000 -0.040 0.000 0.857 130 D CB -0.265 40.519 40.800 -0.028 0.000 0.934 130 D HN 0.535 nan 8.370 nan 0.000 0.475 131 A N -0.581 122.213 122.820 -0.043 0.000 2.016 131 A HA -0.065 4.217 4.320 -0.063 0.000 0.217 131 A C 2.265 179.827 177.584 -0.036 0.000 1.162 131 A CA 0.563 52.574 52.037 -0.044 0.000 0.662 131 A CB -0.450 18.525 19.000 -0.042 0.000 0.812 131 A HN 0.336 nan 8.150 nan 0.000 0.450 132 C N -0.932 118.345 119.300 -0.038 0.000 2.505 132 C HA 0.132 4.554 4.460 -0.063 0.000 0.279 132 C C 2.539 177.497 174.990 -0.054 0.000 1.316 132 C CA 0.639 59.633 59.018 -0.040 0.000 1.720 132 C CB -1.245 26.465 27.740 -0.050 0.000 2.050 132 C HN 0.615 nan 8.230 nan 0.000 0.493 133 L N 0.869 122.049 121.223 -0.071 0.000 2.156 133 L HA -0.053 4.249 4.340 -0.063 0.000 0.208 133 L C 2.763 179.627 176.870 -0.011 0.000 1.095 133 L CA 1.309 56.112 54.840 -0.062 0.000 0.770 133 L CB -0.693 41.326 42.059 -0.067 0.000 0.914 133 L HN 0.328 nan 8.230 nan 0.000 0.439 134 A N 0.008 122.813 122.820 -0.026 0.000 1.823 134 A HA -0.234 4.048 4.320 -0.063 0.000 0.214 134 A C 2.262 179.850 177.584 0.007 0.000 1.225 134 A CA 1.424 53.449 52.037 -0.020 0.000 0.604 134 A CB -0.695 18.273 19.000 -0.053 0.000 0.878 134 A HN 0.278 nan 8.150 nan 0.000 0.450 135 M N -0.043 119.559 119.600 0.005 0.000 2.252 135 M HA -0.232 4.211 4.480 -0.063 0.000 0.255 135 M C 2.231 178.556 176.300 0.041 0.000 1.085 135 M CA 1.978 57.291 55.300 0.022 0.000 1.059 135 M CB -0.060 32.550 32.600 0.016 0.000 1.375 135 M HN 0.590 nan 8.290 nan 0.000 0.409 136 S N -0.611 115.120 115.700 0.052 0.000 2.412 136 S HA -0.059 4.374 4.470 -0.063 0.000 0.223 136 S C 1.837 176.507 174.600 0.118 0.000 1.048 136 S CA 0.640 58.901 58.200 0.102 0.000 0.954 136 S CB -0.110 63.169 63.200 0.131 0.000 0.840 136 S HN 0.461 nan 8.310 nan 0.000 0.503 137 K N 1.260 121.721 120.400 0.101 0.000 2.063 137 K HA -0.072 4.211 4.320 -0.063 0.000 0.208 137 K C 0.916 177.548 176.600 0.054 0.000 1.048 137 K CA 1.443 57.780 56.287 0.083 0.000 0.928 137 K CB -0.368 32.168 32.500 0.059 0.000 0.713 137 K HN 0.590 nan 8.250 nan 0.000 0.442 138 S N -0.186 115.540 115.700 0.043 0.000 2.669 138 S HA 0.245 4.677 4.470 -0.063 0.000 0.270 138 S C 0.348 174.975 174.600 0.044 0.000 1.225 138 S CA -0.788 57.434 58.200 0.037 0.000 0.991 138 S CB 1.682 64.900 63.200 0.031 0.000 0.987 138 S HN 0.249 nan 8.310 nan 0.000 0.552 139 R N 0.475 120.999 120.500 0.040 0.000 2.694 139 R HA 0.485 4.788 4.340 -0.063 0.000 0.334 139 R C 0.245 176.568 176.300 0.039 0.000 1.143 139 R CA -0.161 55.965 56.100 0.043 0.000 1.073 139 R CB -0.923 29.401 30.300 0.041 0.000 1.366 139 R HN 0.807 nan 8.270 nan 0.000 0.577 140 A N 0.554 123.396 122.820 0.037 0.000 2.466 140 A HA 0.210 4.493 4.320 -0.063 0.000 0.238 140 A C 0.275 177.880 177.584 0.036 0.000 1.074 140 A CA -0.160 51.898 52.037 0.036 0.000 0.774 140 A CB 0.366 19.388 19.000 0.037 0.000 1.015 140 A HN 0.636 nan 8.150 nan 0.000 0.498 141 R N -0.301 120.220 120.500 0.035 0.000 2.437 141 R HA 0.165 4.468 4.340 -0.063 0.000 0.257 141 R C 0.070 176.394 176.300 0.040 0.000 0.927 141 R CA 0.218 56.340 56.100 0.037 0.000 1.078 141 R CB 0.344 30.664 30.300 0.033 0.000 1.161 141 R HN 0.827 nan 8.270 nan 0.000 0.529 142 R N -0.117 120.405 120.500 0.036 0.000 2.707 142 R HA 0.526 4.828 4.340 -0.063 0.000 0.272 142 R C -1.404 174.915 176.300 0.032 0.000 1.011 142 R CA -0.777 55.343 56.100 0.032 0.000 0.893 142 R CB 1.585 31.905 30.300 0.034 0.000 1.233 142 R HN -0.069 nan 8.270 nan 0.000 0.464 143 I N 2.454 123.033 120.570 0.016 0.000 2.569 143 I HA 0.451 4.583 4.170 -0.063 0.000 0.290 143 I C -2.565 173.543 176.117 -0.015 0.000 1.088 143 I CA -2.669 58.638 61.300 0.011 0.000 1.047 143 I CB 3.121 41.117 38.000 -0.007 0.000 1.237 143 I HN 0.640 nan 8.210 nan 0.000 0.421 144 P HA 0.176 nan 4.420 nan 0.000 0.271 144 P C -1.189 176.036 177.300 -0.124 0.000 1.216 144 P CA -0.124 62.900 63.100 -0.126 0.000 0.776 144 P CB 0.741 32.221 31.700 -0.366 0.000 0.881 145 L N 4.303 125.459 121.223 -0.111 0.000 2.264 145 L HA 0.403 4.705 4.340 -0.063 0.000 0.287 145 L C 0.165 176.958 176.870 -0.127 0.000 1.039 145 L CA -0.582 54.206 54.840 -0.085 0.000 0.829 145 L CB 0.219 42.251 42.059 -0.046 0.000 1.211 145 L HN 0.234 nan 8.230 nan 0.000 0.427 146 I N 2.586 123.075 120.570 -0.134 0.000 2.418 146 I HA 0.340 4.472 4.170 -0.063 0.000 0.287 146 I C -0.040 175.966 176.117 -0.184 0.000 1.008 146 I CA -0.051 61.146 61.300 -0.171 0.000 1.104 146 I CB 1.663 39.505 38.000 -0.263 0.000 1.264 146 I HN 0.418 nan 8.210 nan 0.000 0.438 147 D N 4.626 124.891 120.400 -0.225 0.000 2.440 147 D HA 0.627 5.229 4.640 -0.063 0.000 0.258 147 D C -1.162 175.084 176.300 -0.091 0.000 1.092 147 D CA -0.275 53.555 54.000 -0.282 0.000 1.016 147 D CB 2.100 42.712 40.800 -0.312 0.000 1.141 147 D HN 0.135 nan 8.370 nan 0.000 0.552 148 V N 1.852 121.757 119.914 -0.014 0.000 2.483 148 V HA 0.193 4.275 4.120 -0.063 0.000 0.297 148 V C -0.378 175.738 176.094 0.037 0.000 1.027 148 V CA -1.056 61.258 62.300 0.022 0.000 0.855 148 V CB 1.473 33.315 31.823 0.033 0.000 0.995 148 V HN 0.488 nan 8.190 nan 0.000 0.424 149 D N 3.768 124.190 120.400 0.035 0.000 2.434 149 D HA 0.234 4.836 4.640 -0.063 0.000 0.252 149 D C 1.306 177.627 176.300 0.035 0.000 1.185 149 D CA 1.117 55.138 54.000 0.034 0.000 0.886 149 D CB 1.765 42.588 40.800 0.038 0.000 1.148 149 D HN 0.615 nan 8.370 nan 0.000 0.483 150 G N 3.410 112.229 108.800 0.031 0.000 2.414 150 G HA2 -0.267 3.656 3.960 -0.063 0.000 0.215 150 G HA3 -0.267 3.656 3.960 -0.063 0.000 0.215 150 G C 1.244 176.159 174.900 0.024 0.000 1.188 150 G CA 0.400 45.517 45.100 0.029 0.000 0.783 150 G HN 0.552 nan 8.290 nan 0.000 0.537 151 E N 0.340 120.553 120.200 0.021 0.000 2.515 151 E HA -0.007 4.305 4.350 -0.063 0.000 0.201 151 E C 2.110 178.723 176.600 0.021 0.000 1.071 151 E CA 1.470 57.881 56.400 0.018 0.000 0.880 151 E CB -0.053 29.656 29.700 0.015 0.000 0.828 151 E HN 0.542 nan 8.360 nan 0.000 0.540 152 T N -6.708 107.862 114.554 0.027 0.000 3.029 152 T HA 0.278 4.590 4.350 -0.063 0.000 0.256 152 T C 1.543 176.262 174.700 0.031 0.000 0.914 152 T CA 0.242 62.361 62.100 0.031 0.000 0.880 152 T CB 0.304 69.198 68.868 0.043 0.000 1.246 152 T HN 0.166 nan 8.240 nan 0.000 0.523 153 G N 1.730 110.549 108.800 0.031 0.000 2.155 153 G HA2 -0.272 3.650 3.960 -0.063 0.000 0.257 153 G HA3 -0.272 3.650 3.960 -0.063 0.000 0.257 153 G C 0.209 175.132 174.900 0.037 0.000 0.983 153 G CA 0.588 45.705 45.100 0.027 0.000 0.676 153 G HN 1.262 nan 8.290 nan 0.000 0.528 154 S N -0.179 115.559 115.700 0.063 0.000 2.580 154 S HA 0.484 4.916 4.470 -0.063 0.000 0.274 154 S C 0.331 175.005 174.600 0.124 0.000 1.329 154 S CA -0.060 58.208 58.200 0.114 0.000 1.036 154 S CB 0.828 64.123 63.200 0.159 0.000 0.919 154 S HN 0.350 nan 8.310 nan 0.000 0.515 155 E N 3.375 123.689 120.200 0.190 0.000 2.052 155 E HA 0.126 4.438 4.350 -0.063 0.000 0.283 155 E C -0.418 176.299 176.600 0.195 0.000 1.071 155 E CA -0.064 56.436 56.400 0.166 0.000 0.851 155 E CB 0.791 30.595 29.700 0.172 0.000 1.066 155 E HN 0.638 nan 8.360 nan 0.000 0.396 156 M N 5.107 124.743 119.600 0.059 0.000 2.220 156 M HA 0.176 4.619 4.480 -0.063 0.000 0.343 156 M C -0.541 175.733 176.300 -0.043 0.000 1.470 156 M CA -0.124 55.168 55.300 -0.014 0.000 1.161 156 M CB 0.217 32.796 32.600 -0.034 0.000 1.737 156 M HN 0.526 nan 8.290 nan 0.000 0.464 157 I N 6.580 127.113 120.570 -0.063 0.000 2.291 157 I HA 0.094 4.227 4.170 -0.063 0.000 0.292 157 I C 0.411 176.492 176.117 -0.059 0.000 1.064 157 I CA -0.322 60.937 61.300 -0.068 0.000 1.269 157 I CB 0.798 38.790 38.000 -0.013 0.000 1.418 157 I HN 0.680 nan 8.210 nan 0.000 0.485 158 V N 5.392 125.288 119.914 -0.031 0.000 2.379 158 V HA 0.036 4.119 4.120 -0.063 0.000 0.243 158 V C 0.890 177.093 176.094 0.182 0.000 1.035 158 V CA 1.105 63.437 62.300 0.054 0.000 1.035 158 V CB -0.261 31.602 31.823 0.067 0.000 0.673 158 V HN 0.800 nan 8.190 nan 0.000 0.457 159 S N -2.353 113.414 115.700 0.112 0.000 2.656 159 S HA 0.538 4.970 4.470 -0.063 0.000 0.265 159 S C -1.767 172.844 174.600 0.019 0.000 1.132 159 S CA -0.434 57.850 58.200 0.140 0.000 0.819 159 S CB 1.760 64.986 63.200 0.044 0.000 1.119 159 S HN -0.081 nan 8.310 nan 0.000 0.476 160 V N 2.179 122.095 119.914 0.004 0.000 2.555 160 V HA 0.696 4.779 4.120 -0.063 0.000 0.302 160 V C -0.900 175.160 176.094 -0.056 0.000 1.038 160 V CA -0.629 61.660 62.300 -0.018 0.000 0.887 160 V CB 1.442 33.273 31.823 0.013 0.000 0.991 160 V HN 0.722 nan 8.190 nan 0.000 0.434 161 L N 3.602 124.792 121.223 -0.054 0.000 2.333 161 L HA 0.708 5.010 4.340 -0.063 0.000 0.280 161 L C -0.022 176.831 176.870 -0.029 0.000 1.004 161 L CA 0.412 55.208 54.840 -0.072 0.000 0.820 161 L CB 1.992 43.997 42.059 -0.090 0.000 1.247 161 L HN 0.795 nan 8.230 nan 0.000 0.416 162 T N 2.608 117.153 114.554 -0.014 0.000 2.841 162 T HA 0.276 4.588 4.350 -0.063 0.000 0.283 162 T C 0.839 175.569 174.700 0.050 0.000 1.000 162 T CA -0.367 61.755 62.100 0.035 0.000 0.977 162 T CB 1.247 70.159 68.868 0.074 0.000 0.979 162 T HN 0.743 nan 8.240 nan 0.000 0.446 163 Q N 2.477 122.317 119.800 0.066 0.000 2.103 163 Q HA -0.269 4.033 4.340 -0.063 0.000 0.213 163 Q C 1.418 177.464 176.000 0.075 0.000 1.008 163 Q CA 2.387 58.229 55.803 0.065 0.000 0.879 163 Q CB -0.517 28.263 28.738 0.071 0.000 0.946 163 Q HN 0.906 nan 8.270 nan 0.000 0.413 164 Y N 1.095 121.386 120.300 -0.015 0.000 2.151 164 Y HA -0.281 4.231 4.550 -0.063 0.000 0.284 164 Y C 2.329 178.202 175.900 -0.046 0.000 1.166 164 Y CA 1.492 59.552 58.100 -0.067 0.000 1.163 164 Y CB 0.108 38.504 38.460 -0.106 0.000 0.974 164 Y HN 0.002 nan 8.280 nan 0.000 0.511 165 R N 0.572 120.980 120.500 -0.152 0.000 2.115 165 R HA -0.095 4.207 4.340 -0.063 0.000 0.226 165 R C 2.285 178.502 176.300 -0.138 0.000 1.100 165 R CA 1.584 57.543 56.100 -0.235 0.000 0.980 165 R CB -0.668 29.557 30.300 -0.124 0.000 0.875 165 R HN 0.652 nan 8.270 nan 0.000 0.445 166 I N -2.216 118.316 120.570 -0.063 0.000 2.617 166 I HA -0.091 4.041 4.170 -0.063 0.000 0.256 166 I C 1.815 177.999 176.117 0.111 0.000 1.167 166 I CA 1.114 62.440 61.300 0.043 0.000 1.469 166 I CB -0.331 37.686 38.000 0.029 0.000 1.098 166 I HN -0.007 nan 8.210 nan 0.000 0.436 167 L N 1.215 122.435 121.223 -0.004 0.000 2.179 167 L HA -0.064 4.238 4.340 -0.063 0.000 0.208 167 L C 2.727 179.566 176.870 -0.051 0.000 1.096 167 L CA 1.134 55.972 54.840 -0.003 0.000 0.779 167 L CB -0.409 41.592 42.059 -0.096 0.000 0.922 167 L HN 0.262 nan 8.230 nan 0.000 0.443 168 K N -0.080 120.155 120.400 -0.274 0.000 2.148 168 K HA -0.198 4.084 4.320 -0.063 0.000 0.204 168 K C 2.111 178.660 176.600 -0.086 0.000 1.050 168 K CA 1.180 57.282 56.287 -0.308 0.000 0.942 168 K CB -0.009 32.105 32.500 -0.644 0.000 0.724 168 K HN 0.151 nan 8.250 nan 0.000 0.446 169 F N 1.792 121.655 119.950 -0.146 0.000 2.128 169 F HA -0.107 4.383 4.527 -0.061 0.000 0.295 169 F C 1.796 177.577 175.800 -0.032 0.000 1.100 169 F CA 1.304 59.261 58.000 -0.073 0.000 1.260 169 F CB 0.003 38.982 39.000 -0.035 0.000 1.009 169 F HN -0.023 nan 8.300 nan 0.000 0.476 170 I N -1.259 119.296 120.570 -0.024 0.000 2.617 170 I HA -0.072 4.061 4.170 -0.063 0.000 0.256 170 I C 2.419 178.349 176.117 -0.312 0.000 1.167 170 I CA 1.175 62.341 61.300 -0.224 0.000 1.469 170 I CB -1.159 36.874 38.000 0.056 0.000 1.098 170 I HN 0.277 nan 8.210 nan 0.000 0.436 171 S N 2.149 117.825 115.700 -0.040 0.000 2.359 171 S HA -0.224 4.208 4.470 -0.063 0.000 0.224 171 S C 2.097 176.568 174.600 -0.215 0.000 1.035 171 S CA 1.599 59.786 58.200 -0.022 0.000 1.018 171 S CB -0.572 62.805 63.200 0.295 0.000 0.876 171 S HN 0.519 nan 8.310 nan 0.000 0.448 172 M N 1.486 120.945 119.600 -0.236 0.000 2.123 172 M HA 0.075 4.517 4.480 -0.063 0.000 0.263 172 M C 1.389 177.488 176.300 -0.335 0.000 1.069 172 M CA 1.199 56.346 55.300 -0.256 0.000 1.133 172 M CB -0.267 32.203 32.600 -0.218 0.000 1.356 172 M HN 0.353 nan 8.290 nan 0.000 0.415 173 N N -0.709 117.684 118.700 -0.512 0.000 2.314 173 N HA 0.098 4.800 4.740 -0.063 0.000 0.200 173 N C -0.968 174.135 175.510 -0.679 0.000 1.135 173 N CA 0.253 52.972 53.050 -0.550 0.000 0.835 173 N CB 0.271 38.373 38.487 -0.643 0.000 0.989 173 N HN 0.272 nan 8.380 nan 0.000 0.478 174 C N 0.414 119.336 119.300 -0.630 0.000 2.397 174 C HA 0.268 4.690 4.460 -0.063 0.000 0.325 174 C C 1.721 176.478 174.990 -0.389 0.000 1.201 174 C CA -1.249 57.412 59.018 -0.596 0.000 1.377 174 C CB 2.353 29.658 27.740 -0.725 0.000 2.038 174 C HN 0.309 nan 8.230 nan 0.000 0.457 175 K N 1.331 121.562 120.400 -0.282 0.000 2.217 175 K HA -0.101 4.181 4.320 -0.063 0.000 0.202 175 K C 1.155 177.635 176.600 -0.201 0.000 1.051 175 K CA 1.627 57.794 56.287 -0.200 0.000 0.952 175 K CB 0.290 32.707 32.500 -0.138 0.000 0.736 175 K HN 0.728 nan 8.250 nan 0.000 0.453 176 E N -0.084 119.976 120.200 -0.233 0.000 2.347 176 E HA -0.110 4.202 4.350 -0.063 0.000 0.196 176 E C 1.673 178.128 176.600 -0.242 0.000 1.008 176 E CA 1.469 57.750 56.400 -0.198 0.000 0.852 176 E CB -0.238 29.358 29.700 -0.172 0.000 0.783 176 E HN 0.480 nan 8.360 nan 0.000 0.505 177 T N -1.210 113.119 114.554 -0.376 0.000 2.822 177 T HA -0.171 4.142 4.350 -0.063 0.000 0.270 177 T C 1.996 176.559 174.700 -0.228 0.000 1.064 177 T CA 1.122 62.926 62.100 -0.493 0.000 1.131 177 T CB -0.275 68.101 68.868 -0.820 0.000 0.858 177 T HN 0.194 nan 8.240 nan 0.000 0.483 178 A N 0.971 123.692 122.820 -0.165 0.000 2.067 178 A HA 0.361 4.643 4.320 -0.063 0.000 0.217 178 A C 2.157 179.706 177.584 -0.058 0.000 1.156 178 A CA 0.815 52.801 52.037 -0.085 0.000 0.683 178 A CB -0.624 18.331 19.000 -0.076 0.000 0.808 178 A HN 0.552 nan 8.150 nan 0.000 0.455 179 M N -0.199 119.358 119.600 -0.072 0.000 2.561 179 M HA 0.238 4.680 4.480 -0.063 0.000 0.238 179 M C -0.328 175.957 176.300 -0.024 0.000 1.131 179 M CA 0.396 55.670 55.300 -0.044 0.000 1.046 179 M CB 0.136 32.706 32.600 -0.049 0.000 1.532 179 M HN 0.142 nan 8.290 nan 0.000 0.497 180 L N 0.707 121.917 121.223 -0.022 0.000 2.389 180 L HA 0.226 4.529 4.340 -0.063 0.000 0.265 180 L C 0.754 177.639 176.870 0.025 0.000 1.167 180 L CA 0.015 54.863 54.840 0.013 0.000 1.045 180 L CB -0.219 41.860 42.059 0.034 0.000 1.351 180 L HN 0.259 nan 8.230 nan 0.000 0.419 181 R N 0.545 121.056 120.500 0.018 0.000 2.432 181 R HA 0.176 4.479 4.340 -0.063 0.000 0.260 181 R C 0.064 176.374 176.300 0.017 0.000 0.935 181 R CA -0.265 55.845 56.100 0.017 0.000 1.080 181 R CB 0.821 31.127 30.300 0.010 0.000 1.155 181 R HN 0.235 nan 8.270 nan 0.000 0.531 182 V N 4.152 124.078 119.914 0.020 0.000 2.446 182 V HA 0.077 4.159 4.120 -0.063 0.000 0.276 182 V C -1.994 174.103 176.094 0.005 0.000 1.030 182 V CA -1.434 60.875 62.300 0.014 0.000 1.033 182 V CB 0.513 32.351 31.823 0.024 0.000 0.993 182 V HN -0.027 nan 8.190 nan 0.000 0.477 183 P HA -0.000 nan 4.420 nan 0.000 0.267 183 P C 0.722 178.016 177.300 -0.010 0.000 1.201 183 P CA -0.174 62.928 63.100 0.003 0.000 0.775 183 P CB 0.539 32.238 31.700 -0.001 0.000 0.854 184 L N 2.295 123.526 121.223 0.013 0.000 2.046 184 L HA -0.179 4.123 4.340 -0.063 0.000 0.208 184 L C 2.072 178.905 176.870 -0.061 0.000 1.077 184 L CA 1.770 56.630 54.840 0.032 0.000 0.747 184 L CB -1.503 40.659 42.059 0.172 0.000 0.896 184 L HN 0.526 nan 8.230 nan 0.000 0.432 185 N N -0.486 118.154 118.700 -0.100 0.000 2.585 185 N HA -0.222 4.481 4.740 -0.063 0.000 0.188 185 N C 1.191 176.596 175.510 -0.175 0.000 1.102 185 N CA 0.820 53.739 53.050 -0.217 0.000 0.920 185 N CB -0.138 38.260 38.487 -0.148 0.000 0.963 185 N HN 0.587 nan 8.380 nan 0.000 0.447 186 Q N -0.326 119.412 119.800 -0.103 0.000 2.247 186 Q HA 0.305 4.608 4.340 -0.063 0.000 0.211 186 Q C 0.237 176.212 176.000 -0.042 0.000 0.861 186 Q CA 0.070 55.833 55.803 -0.066 0.000 0.949 186 Q CB 0.631 29.351 28.738 -0.031 0.000 1.115 186 Q HN 0.455 nan 8.270 nan 0.000 0.507 187 M N 0.277 119.840 119.600 -0.062 0.000 2.578 187 M HA 0.341 4.784 4.480 -0.063 0.000 0.321 187 M C -0.329 175.978 176.300 0.011 0.000 1.182 187 M CA -0.447 54.848 55.300 -0.008 0.000 0.965 187 M CB 1.773 34.302 32.600 -0.119 0.000 1.694 187 M HN -0.270 nan 8.290 nan 0.000 0.461 188 T N 3.348 117.986 114.554 0.139 0.000 2.875 188 T HA 0.647 4.959 4.350 -0.063 0.000 0.307 188 T C -0.487 174.377 174.700 0.273 0.000 1.013 188 T CA -0.138 62.058 62.100 0.160 0.000 0.970 188 T CB -0.364 68.592 68.868 0.147 0.000 0.986 188 T HN 0.497 nan 8.240 nan 0.000 0.536 189 I N 1.383 122.119 120.570 0.277 0.000 2.842 189 I HA 0.546 4.678 4.170 -0.063 0.000 0.297 189 I C 0.271 176.658 176.117 0.449 0.000 1.380 189 I CA -0.120 61.353 61.300 0.290 0.000 1.018 189 I CB 1.653 39.688 38.000 0.058 0.000 1.311 189 I HN 0.786 nan 8.210 nan 0.000 0.439 190 G N 3.860 112.794 108.800 0.222 0.000 2.801 190 G HA2 -0.175 3.748 3.960 -0.063 0.000 0.244 190 G HA3 -0.175 3.748 3.960 -0.063 0.000 0.244 190 G C -0.511 174.380 174.900 -0.015 0.000 1.385 190 G CA -0.101 45.011 45.100 0.021 0.000 0.894 190 G HN 0.696 nan 8.290 nan 0.000 0.562 191 T N 0.053 114.437 114.554 -0.284 0.000 2.824 191 T HA 0.565 4.878 4.350 -0.063 0.000 0.280 191 T C 0.283 174.705 174.700 -0.464 0.000 0.995 191 T CA 0.339 62.339 62.100 -0.168 0.000 1.009 191 T CB 1.761 70.587 68.868 -0.070 0.000 0.955 191 T HN 0.609 nan 8.240 nan 0.000 0.452 192 W N 1.147 122.472 121.300 0.041 0.000 2.974 192 W HA 0.221 4.844 4.660 -0.062 0.000 0.250 192 W C 0.673 177.212 176.519 0.034 0.000 1.074 192 W CA -0.394 56.974 57.345 0.039 0.000 1.410 192 W CB 0.320 29.799 29.460 0.031 0.000 0.846 192 W HN 0.611 nan 8.180 nan 0.000 0.680 193 S N 0.448 116.289 115.700 0.235 0.000 2.503 193 S HA 0.495 4.928 4.470 -0.063 0.000 0.301 193 S C -0.157 174.497 174.600 0.089 0.000 1.087 193 S CA -0.556 57.728 58.200 0.140 0.000 1.042 193 S CB 1.504 64.778 63.200 0.123 0.000 1.043 193 S HN 0.207 nan 8.310 nan 0.000 0.489 194 N N 0.040 118.778 118.700 0.064 0.000 2.771 194 N HA -0.113 4.589 4.740 -0.063 0.000 0.249 194 N C -1.102 174.428 175.510 0.034 0.000 1.069 194 N CA 0.327 53.403 53.050 0.044 0.000 0.688 194 N CB -1.528 36.985 38.487 0.043 0.000 0.928 194 N HN 0.720 nan 8.380 nan 0.000 0.551 195 L N -0.070 121.169 121.223 0.027 0.000 2.371 195 L HA 0.579 4.881 4.340 -0.063 0.000 0.272 195 L C 1.122 178.001 176.870 0.016 0.000 1.124 195 L CA -0.685 54.167 54.840 0.019 0.000 0.816 195 L CB 0.868 42.934 42.059 0.011 0.000 1.129 195 L HN 0.265 nan 8.230 nan 0.000 0.448 196 A N 2.419 125.252 122.820 0.021 0.000 2.409 196 A HA 0.578 4.861 4.320 -0.063 0.000 0.267 196 A C 0.233 177.820 177.584 0.005 0.000 1.127 196 A CA -0.224 51.822 52.037 0.014 0.000 0.795 196 A CB -0.070 18.944 19.000 0.024 0.000 1.061 196 A HN 0.783 nan 8.150 nan 0.000 0.502 197 T N -0.629 113.917 114.554 -0.013 0.000 2.858 197 T HA 0.906 5.219 4.350 -0.063 0.000 0.285 197 T C -0.311 174.363 174.700 -0.043 0.000 1.052 197 T CA -0.194 61.886 62.100 -0.032 0.000 1.009 197 T CB 1.880 70.722 68.868 -0.043 0.000 1.241 197 T HN 1.895 nan 8.240 nan 0.000 0.542 198 A N 0.754 123.541 122.820 -0.055 0.000 2.604 198 A HA 0.831 5.113 4.320 -0.063 0.000 0.295 198 A C -0.266 177.277 177.584 -0.069 0.000 1.067 198 A CA -0.659 51.337 52.037 -0.068 0.000 0.683 198 A CB 1.264 20.217 19.000 -0.078 0.000 1.281 198 A HN 1.442 nan 8.150 nan 0.000 0.407 199 S N 0.931 116.588 115.700 -0.073 0.000 2.747 199 S HA 0.570 5.002 4.470 -0.063 0.000 0.300 199 S C 0.898 175.455 174.600 -0.072 0.000 1.121 199 S CA -0.699 57.462 58.200 -0.065 0.000 0.995 199 S CB 0.844 64.010 63.200 -0.057 0.000 1.113 199 S HN 0.569 nan 8.310 nan 0.000 0.547 200 M N 0.581 120.144 119.600 -0.061 0.000 2.279 200 M HA -0.017 4.426 4.480 -0.063 0.000 0.264 200 M C 1.383 177.641 176.300 -0.070 0.000 1.062 200 M CA 1.429 56.693 55.300 -0.060 0.000 1.099 200 M CB -1.691 30.881 32.600 -0.046 0.000 1.394 200 M HN 0.747 nan 8.290 nan 0.000 0.426 201 E N -0.141 120.019 120.200 -0.066 0.000 2.285 201 E HA 0.003 4.315 4.350 -0.063 0.000 0.194 201 E C 0.335 176.881 176.600 -0.090 0.000 0.997 201 E CA 0.252 56.613 56.400 -0.065 0.000 0.845 201 E CB -0.351 29.319 29.700 -0.050 0.000 0.782 201 E HN 0.379 nan 8.360 nan 0.000 0.491 202 T N 2.330 116.817 114.554 -0.113 0.000 2.939 202 T HA -0.018 4.295 4.350 -0.063 0.000 0.312 202 T C 0.400 174.970 174.700 -0.217 0.000 1.064 202 T CA 0.090 62.093 62.100 -0.162 0.000 1.136 202 T CB 0.456 69.225 68.868 -0.166 0.000 1.035 202 T HN -0.136 nan 8.240 nan 0.000 0.538 203 K N 2.423 122.638 120.400 -0.308 0.000 2.185 203 K HA 0.224 4.507 4.320 -0.063 0.000 0.271 203 K C 1.378 177.693 176.600 -0.475 0.000 1.013 203 K CA -0.428 55.620 56.287 -0.398 0.000 0.943 203 K CB 1.141 33.269 32.500 -0.620 0.000 0.998 203 K HN 0.317 nan 8.250 nan 0.000 0.468 204 V N 2.098 121.801 119.914 -0.352 0.000 2.358 204 V HA -0.283 3.800 4.120 -0.063 0.000 0.246 204 V C 2.073 177.980 176.094 -0.312 0.000 1.047 204 V CA 1.783 63.858 62.300 -0.374 0.000 1.035 204 V CB -1.028 30.634 31.823 -0.267 0.000 0.658 204 V HN 0.815 nan 8.190 nan 0.000 0.452 205 Y N 0.228 120.357 120.300 -0.284 0.000 2.333 205 Y HA -0.147 4.365 4.550 -0.063 0.000 0.290 205 Y C 2.047 177.748 175.900 -0.332 0.000 1.144 205 Y CA 1.572 59.398 58.100 -0.456 0.000 1.228 205 Y CB -0.853 37.002 38.460 -1.007 0.000 0.985 205 Y HN 0.214 nan 8.280 nan 0.000 0.542 206 D N 0.432 120.408 120.400 -0.707 0.000 2.277 206 D HA -0.068 4.534 4.640 -0.063 0.000 0.208 206 D C 2.179 178.334 176.300 -0.242 0.000 0.962 206 D CA 0.888 54.629 54.000 -0.432 0.000 0.865 206 D CB 0.327 40.825 40.800 -0.504 0.000 0.939 206 D HN 0.398 nan 8.370 nan 0.000 0.510 207 V N 2.351 122.112 119.914 -0.256 0.000 2.270 207 V HA -0.203 3.880 4.120 -0.063 0.000 0.245 207 V C 2.512 178.577 176.094 -0.048 0.000 1.043 207 V CA 1.186 63.395 62.300 -0.151 0.000 1.014 207 V CB -0.532 31.151 31.823 -0.234 0.000 0.645 207 V HN 0.296 nan 8.190 nan 0.000 0.447 208 I N -0.243 120.302 120.570 -0.042 0.000 3.083 208 I HA -0.130 4.003 4.170 -0.063 0.000 0.273 208 I C 2.018 178.176 176.117 0.067 0.000 1.297 208 I CA 1.886 63.224 61.300 0.063 0.000 1.452 208 I CB -0.520 37.533 38.000 0.088 0.000 1.078 208 I HN 0.440 nan 8.210 nan 0.000 0.484 209 K N 1.042 121.461 120.400 0.032 0.000 2.424 209 K HA 0.179 4.462 4.320 -0.063 0.000 0.198 209 K C 1.883 178.508 176.600 0.043 0.000 1.190 209 K CA 0.019 56.337 56.287 0.053 0.000 0.935 209 K CB -0.101 32.429 32.500 0.050 0.000 1.087 209 K HN 0.161 nan 8.250 nan 0.000 0.524 210 M N 1.510 121.122 119.600 0.020 0.000 2.152 210 M HA -0.270 4.172 4.480 -0.063 0.000 0.251 210 M C 2.038 178.366 176.300 0.047 0.000 1.080 210 M CA 2.079 57.394 55.300 0.025 0.000 1.079 210 M CB -0.496 32.109 32.600 0.009 0.000 1.317 210 M HN 0.210 nan 8.290 nan 0.000 0.404 211 L N -1.221 120.039 121.223 0.062 0.000 2.056 211 L HA -0.145 4.158 4.340 -0.063 0.000 0.207 211 L C 2.719 179.632 176.870 0.072 0.000 1.078 211 L CA 1.202 56.088 54.840 0.077 0.000 0.749 211 L CB -0.743 41.377 42.059 0.103 0.000 0.901 211 L HN 0.312 nan 8.230 nan 0.000 0.433 212 A N -0.325 122.541 122.820 0.077 0.000 1.872 212 A HA -0.169 4.114 4.320 -0.063 0.000 0.214 212 A C 2.183 179.806 177.584 0.064 0.000 1.187 212 A CA 1.430 53.513 52.037 0.077 0.000 0.614 212 A CB -0.346 18.712 19.000 0.096 0.000 0.826 212 A HN 0.394 nan 8.150 nan 0.000 0.442 213 E N -0.286 119.950 120.200 0.061 0.000 2.016 213 E HA -0.095 4.218 4.350 -0.063 0.000 0.190 213 E C 1.918 178.545 176.600 0.045 0.000 0.985 213 E CA 0.811 57.243 56.400 0.053 0.000 0.802 213 E CB -0.153 29.577 29.700 0.050 0.000 0.762 213 E HN 0.360 nan 8.360 nan 0.000 0.448 214 K N 0.971 121.397 120.400 0.043 0.000 2.362 214 K HA -0.161 4.122 4.320 -0.063 0.000 0.202 214 K C 0.391 177.015 176.600 0.040 0.000 1.045 214 K CA 0.576 56.887 56.287 0.040 0.000 0.936 214 K CB -0.399 32.125 32.500 0.040 0.000 0.747 214 K HN 0.087 nan 8.250 nan 0.000 0.467 215 N N 0.943 119.669 118.700 0.044 0.000 2.614 215 N HA -0.195 4.507 4.740 -0.063 0.000 0.276 215 N C -0.967 174.569 175.510 0.042 0.000 1.119 215 N CA 0.819 53.895 53.050 0.043 0.000 0.742 215 N CB -1.350 37.160 38.487 0.038 0.000 0.900 215 N HN 0.391 nan 8.380 nan 0.000 0.549 216 I N -1.985 118.613 120.570 0.048 0.000 2.689 216 I HA 0.497 4.630 4.170 -0.063 0.000 0.299 216 I C 1.328 177.475 176.117 0.051 0.000 1.059 216 I CA -0.515 60.813 61.300 0.047 0.000 1.055 216 I CB 1.883 39.915 38.000 0.053 0.000 1.243 216 I HN 0.119 nan 8.210 nan 0.000 0.425 217 S N 3.203 118.927 115.700 0.039 0.000 2.436 217 S HA 0.442 4.874 4.470 -0.063 0.000 0.228 217 S C 0.732 175.362 174.600 0.048 0.000 1.014 217 S CA 0.493 58.711 58.200 0.029 0.000 0.950 217 S CB -0.115 63.085 63.200 -0.001 0.000 0.784 217 S HN 1.136 nan 8.310 nan 0.000 0.504 218 A N -0.072 122.795 122.820 0.078 0.000 2.609 218 A HA 0.719 5.002 4.320 -0.063 0.000 0.291 218 A C -1.438 176.242 177.584 0.161 0.000 1.096 218 A CA -0.655 51.458 52.037 0.128 0.000 0.684 218 A CB 1.638 20.726 19.000 0.147 0.000 1.282 218 A HN 0.409 nan 8.150 nan 0.000 0.412 219 V N 2.640 122.663 119.914 0.182 0.000 2.531 219 V HA 0.573 4.656 4.120 -0.063 0.000 0.301 219 V C -2.400 173.762 176.094 0.114 0.000 1.034 219 V CA -1.531 60.853 62.300 0.139 0.000 0.865 219 V CB 2.043 33.926 31.823 0.101 0.000 0.995 219 V HN 0.821 nan 8.190 nan 0.000 0.424 220 P HA 0.425 nan 4.420 nan 0.000 0.277 220 P C -0.874 176.346 177.300 -0.132 0.000 1.240 220 P CA -0.286 62.692 63.100 -0.203 0.000 0.798 220 P CB 1.347 32.697 31.700 -0.583 0.000 0.979 221 I N 2.208 122.697 120.570 -0.134 0.000 2.339 221 I HA 0.263 4.395 4.170 -0.063 0.000 0.290 221 I C 0.469 176.519 176.117 -0.112 0.000 0.994 221 I CA -0.748 60.498 61.300 -0.091 0.000 1.191 221 I CB 1.555 39.528 38.000 -0.045 0.000 1.343 221 I HN 0.148 nan 8.210 nan 0.000 0.458 222 V N 3.177 123.034 119.914 -0.095 0.000 2.919 222 V HA 0.699 4.782 4.120 -0.063 0.000 0.316 222 V C -0.411 175.646 176.094 -0.060 0.000 1.077 222 V CA -0.726 61.523 62.300 -0.085 0.000 0.977 222 V CB 1.756 33.529 31.823 -0.084 0.000 1.039 222 V HN 0.790 nan 8.190 nan 0.000 0.441 223 N N 1.472 120.142 118.700 -0.050 0.000 2.566 223 N HA 0.360 5.062 4.740 -0.063 0.000 0.299 223 N C 0.848 176.338 175.510 -0.032 0.000 1.277 223 N CA 0.028 53.055 53.050 -0.039 0.000 0.965 223 N CB 0.721 39.188 38.487 -0.033 0.000 1.142 223 N HN 0.584 nan 8.380 nan 0.000 0.596 224 S N -0.449 115.236 115.700 -0.026 0.000 2.371 224 S HA -0.057 4.376 4.470 -0.063 0.000 0.224 224 S C 1.246 175.836 174.600 -0.017 0.000 1.029 224 S CA 0.691 58.878 58.200 -0.021 0.000 0.978 224 S CB -0.301 62.888 63.200 -0.018 0.000 0.833 224 S HN 0.579 nan 8.310 nan 0.000 0.466 225 E N 0.456 120.646 120.200 -0.016 0.000 2.333 225 E HA -0.028 4.284 4.350 -0.063 0.000 0.198 225 E C 1.414 178.007 176.600 -0.013 0.000 1.007 225 E CA 0.746 57.139 56.400 -0.012 0.000 0.845 225 E CB -0.236 29.457 29.700 -0.011 0.000 0.766 225 E HN 0.638 nan 8.360 nan 0.000 0.507 226 G N 1.633 110.421 108.800 -0.019 0.000 2.163 226 G HA2 -0.236 3.686 3.960 -0.063 0.000 0.213 226 G HA3 -0.236 3.686 3.960 -0.063 0.000 0.213 226 G C 0.447 175.329 174.900 -0.029 0.000 0.991 226 G CA 0.477 45.564 45.100 -0.022 0.000 0.653 226 G HN 0.339 nan 8.290 nan 0.000 0.518 227 T N 0.706 115.241 114.554 -0.031 0.000 2.845 227 T HA 0.586 4.899 4.350 -0.063 0.000 0.288 227 T C 0.716 175.381 174.700 -0.058 0.000 0.980 227 T CA -0.706 61.373 62.100 -0.035 0.000 1.071 227 T CB 1.032 69.886 68.868 -0.022 0.000 0.941 227 T HN 0.589 nan 8.240 nan 0.000 0.487 228 L N 5.700 126.878 121.223 -0.075 0.000 2.453 228 L HA 0.231 4.533 4.340 -0.063 0.000 0.272 228 L C 0.279 177.097 176.870 -0.087 0.000 1.182 228 L CA 0.397 55.163 54.840 -0.123 0.000 0.858 228 L CB 0.381 42.345 42.059 -0.158 0.000 1.120 228 L HN 0.929 nan 8.230 nan 0.000 0.474 229 L N 4.198 125.366 121.223 -0.093 0.000 2.600 229 L HA 0.294 4.596 4.340 -0.063 0.000 0.213 229 L C 0.660 177.507 176.870 -0.040 0.000 1.045 229 L CA -0.002 54.805 54.840 -0.056 0.000 0.863 229 L CB 0.201 42.230 42.059 -0.050 0.000 1.189 229 L HN 0.646 nan 8.230 nan 0.000 0.484 230 N N -1.459 117.208 118.700 -0.055 0.000 3.339 230 N HA 0.352 5.055 4.740 -0.063 0.000 0.275 230 N C -1.973 173.535 175.510 -0.003 0.000 1.514 230 N CA -0.212 52.837 53.050 -0.002 0.000 0.879 230 N CB 2.666 41.145 38.487 -0.013 0.000 1.557 230 N HN -0.238 nan 8.380 nan 0.000 0.524 231 V N 1.612 121.589 119.914 0.104 0.000 2.668 231 V HA 0.481 4.563 4.120 -0.063 0.000 0.304 231 V C -1.631 174.572 176.094 0.182 0.000 1.071 231 V CA -0.548 61.848 62.300 0.160 0.000 0.894 231 V CB 1.386 33.407 31.823 0.331 0.000 1.008 231 V HN 0.671 nan 8.190 nan 0.000 0.425 232 Y N 5.591 125.929 120.300 0.063 0.000 2.454 232 Y HA 0.511 5.023 4.550 -0.063 0.000 0.345 232 Y C 0.628 176.582 175.900 0.090 0.000 0.970 232 Y CA 0.017 58.150 58.100 0.055 0.000 1.204 232 Y CB 0.731 39.197 38.460 0.011 0.000 1.122 232 Y HN 0.737 nan 8.280 nan 0.000 0.514 233 E N 1.661 121.742 120.200 -0.199 0.000 2.342 233 E HA 0.084 4.397 4.350 -0.063 0.000 0.257 233 E C 0.717 177.244 176.600 -0.121 0.000 1.150 233 E CA 0.322 56.680 56.400 -0.071 0.000 0.926 233 E CB 1.092 30.774 29.700 -0.030 0.000 1.074 233 E HN 0.784 nan 8.360 nan 0.000 0.449 234 S N -0.300 115.396 115.700 -0.006 0.000 2.436 234 S HA -0.111 4.321 4.470 -0.063 0.000 0.228 234 S C 1.971 176.570 174.600 -0.001 0.000 1.014 234 S CA 0.755 58.981 58.200 0.044 0.000 0.950 234 S CB -0.423 62.820 63.200 0.071 0.000 0.784 234 S HN 0.465 nan 8.310 nan 0.000 0.504 235 V N 0.008 119.893 119.914 -0.049 0.000 2.970 235 V HA -0.037 4.046 4.120 -0.063 0.000 0.260 235 V C 1.517 177.557 176.094 -0.090 0.000 1.100 235 V CA 1.714 63.977 62.300 -0.061 0.000 1.122 235 V CB -0.897 30.883 31.823 -0.071 0.000 0.721 235 V HN 0.131 nan 8.190 nan 0.000 0.483 236 D N 0.591 120.896 120.400 -0.158 0.000 2.350 236 D HA -0.043 4.560 4.640 -0.063 0.000 0.216 236 D C 2.041 178.285 176.300 -0.092 0.000 0.968 236 D CA 1.101 54.969 54.000 -0.220 0.000 0.894 236 D CB 0.186 40.492 40.800 -0.823 0.000 0.909 236 D HN 0.476 nan 8.370 nan 0.000 0.520 237 V N 0.803 120.706 119.914 -0.018 0.000 2.453 237 V HA -0.206 3.876 4.120 -0.063 0.000 0.247 237 V C 2.440 178.521 176.094 -0.022 0.000 1.048 237 V CA 1.177 63.534 62.300 0.095 0.000 1.049 237 V CB -0.413 31.509 31.823 0.165 0.000 0.672 237 V HN 0.256 nan 8.190 nan 0.000 0.457 238 M N -0.158 119.359 119.600 -0.138 0.000 2.089 238 M HA -0.266 4.176 4.480 -0.063 0.000 0.257 238 M C 2.177 178.323 176.300 -0.256 0.000 1.071 238 M CA 2.098 57.230 55.300 -0.279 0.000 1.096 238 M CB -0.490 31.881 32.600 -0.380 0.000 1.330 238 M HN 0.394 nan 8.290 nan 0.000 0.403 239 H N -0.313 118.725 119.070 -0.053 0.000 2.546 239 H HA -0.003 4.516 4.556 -0.062 0.000 0.277 239 H C 1.770 177.078 175.328 -0.034 0.000 1.004 239 H CA 1.018 57.040 56.048 -0.044 0.000 1.231 239 H CB -0.003 29.735 29.762 -0.039 0.000 1.382 239 H HN 0.371 nan 8.280 nan 0.000 0.580 240 L N 0.572 121.836 121.223 0.069 0.000 2.354 240 L HA 0.067 4.370 4.340 -0.063 0.000 0.212 240 L C 1.883 178.721 176.870 -0.054 0.000 1.091 240 L CA 0.832 55.702 54.840 0.050 0.000 0.828 240 L CB 0.116 42.249 42.059 0.124 0.000 0.973 240 L HN 0.180 nan 8.230 nan 0.000 0.461 241 I N -4.086 116.406 120.570 -0.130 0.000 4.154 241 I HA 0.110 4.243 4.170 -0.063 0.000 0.334 241 I C 1.740 177.670 176.117 -0.310 0.000 1.371 241 I CA 0.023 61.137 61.300 -0.310 0.000 1.110 241 I CB -0.346 37.453 38.000 -0.333 0.000 1.085 241 I HN 0.208 nan 8.210 nan 0.000 0.398 242 Q N 1.092 120.775 119.800 -0.194 0.000 2.439 242 Q HA -0.134 4.169 4.340 -0.063 0.000 0.211 242 Q C 0.570 176.498 176.000 -0.120 0.000 0.978 242 Q CA 1.518 57.231 55.803 -0.150 0.000 0.897 242 Q CB -0.358 28.323 28.738 -0.096 0.000 0.956 242 Q HN 0.553 nan 8.270 nan 0.000 0.483 243 D N 0.259 120.575 120.400 -0.140 0.000 2.349 243 D HA 0.092 4.694 4.640 -0.063 0.000 0.214 243 D C 0.594 176.801 176.300 -0.154 0.000 1.063 243 D CA 0.760 54.694 54.000 -0.111 0.000 0.847 243 D CB 0.638 41.391 40.800 -0.078 0.000 0.933 243 D HN 0.527 nan 8.370 nan 0.000 0.513 244 G N 2.519 111.140 108.800 -0.299 0.000 2.198 244 G HA2 -0.236 3.687 3.960 -0.063 0.000 0.260 244 G HA3 -0.236 3.687 3.960 -0.063 0.000 0.260 244 G C -0.085 174.586 174.900 -0.381 0.000 1.025 244 G CA 0.076 44.921 45.100 -0.426 0.000 0.769 244 G HN 0.240 nan 8.290 nan 0.000 0.507 245 D N -0.380 119.804 120.400 -0.360 0.000 2.485 245 D HA 0.402 5.005 4.640 -0.063 0.000 0.221 245 D C 0.948 177.124 176.300 -0.206 0.000 1.112 245 D CA -0.722 53.173 54.000 -0.174 0.000 0.911 245 D CB 0.018 40.767 40.800 -0.086 0.000 1.019 245 D HN 0.334 nan 8.370 nan 0.000 0.516 246 Y N 0.832 121.156 120.300 0.039 0.000 2.529 246 Y HA -0.070 4.442 4.550 -0.063 0.000 0.290 246 Y C 2.418 178.369 175.900 0.085 0.000 1.177 246 Y CA 0.299 58.436 58.100 0.061 0.000 1.305 246 Y CB 0.274 38.760 38.460 0.043 0.000 1.047 246 Y HN 0.337 nan 8.280 nan 0.000 0.522 247 S N -1.462 114.333 115.700 0.160 0.000 2.593 247 S HA -0.030 4.402 4.470 -0.063 0.000 0.217 247 S C 1.323 175.991 174.600 0.112 0.000 0.966 247 S CA 0.114 58.395 58.200 0.134 0.000 0.914 247 S CB -0.219 63.037 63.200 0.093 0.000 0.776 247 S HN 0.298 nan 8.310 nan 0.000 0.523 248 N N 1.920 120.671 118.700 0.084 0.000 2.512 248 N HA 0.161 4.863 4.740 -0.063 0.000 0.183 248 N C 1.148 176.722 175.510 0.106 0.000 1.073 248 N CA 0.539 53.631 53.050 0.070 0.000 0.911 248 N CB -0.497 38.011 38.487 0.033 0.000 0.964 248 N HN 0.487 nan 8.380 nan 0.000 0.447 249 L N 0.112 121.434 121.223 0.166 0.000 2.551 249 L HA -0.024 4.279 4.340 -0.063 0.000 0.228 249 L C 0.493 177.525 176.870 0.270 0.000 1.153 249 L CA 0.632 55.598 54.840 0.210 0.000 0.851 249 L CB -0.008 42.236 42.059 0.308 0.000 0.959 249 L HN -0.085 nan 8.230 nan 0.000 0.451 250 D N -0.396 120.142 120.400 0.231 0.000 2.349 250 D HA 0.192 4.794 4.640 -0.063 0.000 0.214 250 D C 0.799 177.192 176.300 0.155 0.000 1.063 250 D CA 0.187 54.342 54.000 0.259 0.000 0.847 250 D CB 0.375 41.289 40.800 0.191 0.000 0.933 250 D HN 0.197 nan 8.370 nan 0.000 0.513 251 L N 0.760 122.034 121.223 0.086 0.000 2.475 251 L HA 0.159 4.462 4.340 -0.063 0.000 0.253 251 L C 1.229 178.084 176.870 -0.025 0.000 1.198 251 L CA -0.495 54.362 54.840 0.028 0.000 0.814 251 L CB 0.524 42.592 42.059 0.016 0.000 1.134 251 L HN -0.056 nan 8.230 nan 0.000 0.478 252 S N -0.363 115.313 115.700 -0.040 0.000 2.603 252 S HA 0.144 4.577 4.470 -0.063 0.000 0.268 252 S C 1.063 175.599 174.600 -0.107 0.000 1.317 252 S CA -0.905 57.246 58.200 -0.081 0.000 1.012 252 S CB 1.389 64.554 63.200 -0.058 0.000 0.926 252 S HN 0.332 nan 8.310 nan 0.000 0.539 253 V N 2.932 122.755 119.914 -0.152 0.000 2.332 253 V HA -0.105 3.978 4.120 -0.063 0.000 0.248 253 V C 2.790 178.851 176.094 -0.055 0.000 1.055 253 V CA 2.309 64.516 62.300 -0.155 0.000 1.038 253 V CB -2.052 29.677 31.823 -0.157 0.000 0.651 253 V HN 1.049 nan 8.190 nan 0.000 0.450 254 G N -0.333 108.436 108.800 -0.051 0.000 2.545 254 G HA2 -0.285 3.637 3.960 -0.063 0.000 0.217 254 G HA3 -0.285 3.637 3.960 -0.063 0.000 0.217 254 G C 1.428 176.313 174.900 -0.024 0.000 1.218 254 G CA 1.055 46.135 45.100 -0.034 0.000 0.787 254 G HN 0.555 nan 8.290 nan 0.000 0.571 255 E N 0.464 120.649 120.200 -0.025 0.000 2.114 255 E HA -0.193 4.119 4.350 -0.063 0.000 0.199 255 E C 2.897 179.496 176.600 -0.001 0.000 1.008 255 E CA 1.015 57.407 56.400 -0.014 0.000 0.810 255 E CB -0.225 29.469 29.700 -0.011 0.000 0.739 255 E HN 0.431 nan 8.360 nan 0.000 0.456 256 A N 0.757 123.581 122.820 0.007 0.000 1.855 256 A HA -0.158 4.124 4.320 -0.063 0.000 0.215 256 A C 2.083 179.712 177.584 0.075 0.000 1.191 256 A CA 0.994 53.068 52.037 0.062 0.000 0.613 256 A CB -0.534 18.518 19.000 0.087 0.000 0.829 256 A HN 0.127 nan 8.150 nan 0.000 0.442 257 L N 0.061 121.322 121.223 0.063 0.000 2.127 257 L HA -0.150 4.152 4.340 -0.063 0.000 0.211 257 L C 2.385 179.219 176.870 -0.060 0.000 1.089 257 L CA 1.241 56.077 54.840 -0.007 0.000 0.757 257 L CB -0.828 41.218 42.059 -0.022 0.000 0.899 257 L HN 0.383 nan 8.230 nan 0.000 0.434 258 L N -0.744 120.455 121.223 -0.039 0.000 2.189 258 L HA -0.264 4.039 4.340 -0.063 0.000 0.214 258 L C 2.087 178.926 176.870 -0.052 0.000 1.097 258 L CA 1.309 56.122 54.840 -0.046 0.000 0.764 258 L CB -0.516 41.525 42.059 -0.030 0.000 0.900 258 L HN 0.356 nan 8.230 nan 0.000 0.436 259 K N -0.092 120.283 120.400 -0.042 0.000 2.404 259 K HA 0.025 4.308 4.320 -0.063 0.000 0.194 259 K C 0.776 177.322 176.600 -0.090 0.000 1.023 259 K CA -0.199 56.061 56.287 -0.045 0.000 1.094 259 K CB 0.129 32.622 32.500 -0.011 0.000 0.841 259 K HN 0.184 nan 8.250 nan 0.000 0.523 260 R N 3.226 123.650 120.500 -0.127 0.000 2.442 260 R HA 0.057 4.359 4.340 -0.063 0.000 0.291 260 R C -2.207 173.959 176.300 -0.223 0.000 1.069 260 R CA -0.944 55.022 56.100 -0.224 0.000 1.022 260 R CB 0.366 30.490 30.300 -0.293 0.000 0.976 260 R HN -0.106 nan 8.270 nan 0.000 0.443 261 P HA 0.140 nan 4.420 nan 0.000 0.278 261 P C -0.475 176.762 177.300 -0.104 0.000 1.266 261 P CA -0.407 62.588 63.100 -0.175 0.000 0.807 261 P CB 1.307 32.883 31.700 -0.206 0.000 1.094 262 A N 0.851 123.645 122.820 -0.044 0.000 2.172 262 A HA -0.112 4.171 4.320 -0.063 0.000 0.216 262 A C 1.381 179.008 177.584 0.071 0.000 1.154 262 A CA 0.668 52.714 52.037 0.014 0.000 0.701 262 A CB -1.117 17.889 19.000 0.009 0.000 0.789 262 A HN 0.562 nan 8.150 nan 0.000 0.465 263 N N 0.133 118.865 118.700 0.055 0.000 3.027 263 N HA 0.106 4.809 4.740 -0.063 0.000 0.309 263 N C -1.439 174.168 175.510 0.161 0.000 1.222 263 N CA 0.083 53.183 53.050 0.083 0.000 1.187 263 N CB -0.821 37.703 38.487 0.061 0.000 1.458 263 N HN 0.274 nan 8.380 nan 0.000 0.535 264 F N 0.860 120.803 119.950 -0.011 0.000 2.507 264 F HA 0.340 4.829 4.527 -0.063 0.000 0.328 264 F C 0.980 176.793 175.800 0.021 0.000 1.136 264 F CA -1.177 56.820 58.000 -0.004 0.000 0.930 264 F CB 1.242 40.227 39.000 -0.026 0.000 1.166 264 F HN 0.043 nan 8.300 nan 0.000 0.436 265 D N 3.348 123.443 120.400 -0.508 0.000 2.178 265 D HA 0.160 4.762 4.640 -0.063 0.000 0.201 265 D C 1.120 177.182 176.300 -0.397 0.000 0.980 265 D CA 1.854 55.647 54.000 -0.346 0.000 0.842 265 D CB 0.050 40.734 40.800 -0.194 0.000 0.948 265 D HN 0.841 nan 8.370 nan 0.000 0.472 266 G N -1.137 107.101 108.800 -0.937 0.000 2.371 266 G HA2 -0.023 3.900 3.960 -0.063 0.000 0.663 266 G HA3 -0.023 3.900 3.960 -0.063 0.000 0.663 266 G C -1.273 173.495 174.900 -0.221 0.000 1.311 266 G CA -0.483 44.340 45.100 -0.461 0.000 0.985 266 G HN 0.044 nan 8.290 nan 0.000 0.566 267 V N 1.176 121.082 119.914 -0.013 0.000 2.326 267 V HA 0.553 4.636 4.120 -0.063 0.000 0.281 267 V C -0.195 175.915 176.094 0.027 0.000 1.015 267 V CA -0.812 61.580 62.300 0.153 0.000 0.823 267 V CB 0.980 32.954 31.823 0.251 0.000 1.009 267 V HN 0.768 nan 8.190 nan 0.000 0.436 268 H N 2.203 121.321 119.070 0.080 0.000 2.473 268 H HA 0.702 5.221 4.556 -0.063 0.000 0.327 268 H C 0.631 176.004 175.328 0.074 0.000 1.105 268 H CA 0.027 56.092 56.048 0.028 0.000 1.280 268 H CB 1.624 31.349 29.762 -0.061 0.000 1.450 268 H HN 0.798 nan 8.280 nan 0.000 0.492 269 T N -0.335 114.315 114.554 0.160 0.000 2.926 269 T HA 0.741 5.053 4.350 -0.063 0.000 0.289 269 T C -0.376 174.381 174.700 0.095 0.000 1.054 269 T CA -0.791 61.392 62.100 0.139 0.000 1.015 269 T CB 0.904 69.840 68.868 0.113 0.000 1.167 269 T HN 0.881 nan 8.240 nan 0.000 0.526 270 C N -0.374 118.977 119.300 0.085 0.000 3.307 270 C HA 0.837 5.259 4.460 -0.063 0.000 0.333 270 C C -0.555 174.485 174.990 0.083 0.000 1.291 270 C CA -1.277 57.783 59.018 0.071 0.000 1.273 270 C CB 0.526 28.299 27.740 0.054 0.000 1.580 270 C HN 1.135 nan 8.230 nan 0.000 0.481 271 R N 0.878 121.425 120.500 0.077 0.000 2.679 271 R HA 0.556 4.858 4.340 -0.063 0.000 0.269 271 R C 1.254 177.624 176.300 0.117 0.000 1.076 271 R CA 0.626 56.778 56.100 0.087 0.000 1.160 271 R CB 0.573 30.911 30.300 0.064 0.000 1.054 271 R HN 1.011 nan 8.270 nan 0.000 0.507 272 A N 0.781 123.689 122.820 0.145 0.000 2.119 272 A HA -0.100 4.183 4.320 -0.063 0.000 0.216 272 A C 1.764 179.403 177.584 0.092 0.000 1.152 272 A CA 1.508 53.656 52.037 0.185 0.000 0.708 272 A CB -0.765 18.354 19.000 0.199 0.000 0.805 272 A HN 0.891 nan 8.150 nan 0.000 0.460 273 T N -1.576 113.017 114.554 0.065 0.000 2.777 273 T HA -0.076 4.236 4.350 -0.063 0.000 0.266 273 T C 0.633 175.356 174.700 0.039 0.000 1.040 273 T CA 0.727 62.849 62.100 0.038 0.000 1.141 273 T CB -0.573 68.315 68.868 0.032 0.000 0.868 273 T HN 0.352 nan 8.240 nan 0.000 0.444 274 D N 2.631 123.061 120.400 0.051 0.000 2.341 274 D HA 0.165 4.768 4.640 -0.063 0.000 0.235 274 D C 0.885 177.210 176.300 0.041 0.000 1.265 274 D CA 0.318 54.345 54.000 0.045 0.000 0.888 274 D CB 0.447 41.277 40.800 0.050 0.000 1.192 274 D HN 0.515 nan 8.370 nan 0.000 0.462 275 R N 0.080 120.601 120.500 0.036 0.000 2.869 275 R HA 0.307 4.610 4.340 -0.063 0.000 0.263 275 R C 0.738 177.063 176.300 0.042 0.000 1.066 275 R CA -0.808 55.310 56.100 0.030 0.000 0.960 275 R CB 0.073 30.389 30.300 0.027 0.000 1.221 275 R HN 0.364 nan 8.270 nan 0.000 0.474 276 L N 0.944 122.197 121.223 0.050 0.000 2.079 276 L HA -0.207 4.095 4.340 -0.063 0.000 0.210 276 L C 2.240 179.228 176.870 0.196 0.000 1.081 276 L CA 2.281 57.187 54.840 0.110 0.000 0.752 276 L CB -0.538 41.609 42.059 0.148 0.000 0.896 276 L HN 0.803 nan 8.230 nan 0.000 0.433 277 D N 0.014 120.493 120.400 0.133 0.000 2.158 277 D HA -0.209 4.394 4.640 -0.063 0.000 0.197 277 D C 1.880 178.256 176.300 0.127 0.000 0.995 277 D CA 1.845 55.912 54.000 0.112 0.000 0.846 277 D CB -0.309 40.517 40.800 0.043 0.000 0.941 277 D HN 0.305 nan 8.370 nan 0.000 0.456 278 G N 1.452 110.307 108.800 0.092 0.000 2.394 278 G HA2 -0.156 3.766 3.960 -0.063 0.000 0.215 278 G HA3 -0.156 3.766 3.960 -0.063 0.000 0.215 278 G C 1.974 176.916 174.900 0.070 0.000 1.165 278 G CA 1.037 46.181 45.100 0.074 0.000 0.784 278 G HN 0.529 nan 8.290 nan 0.000 0.535 279 I N -2.701 117.894 120.570 0.043 0.000 2.676 279 I HA 0.144 4.277 4.170 -0.063 0.000 0.259 279 I C 2.248 178.312 176.117 -0.087 0.000 1.194 279 I CA 0.828 62.102 61.300 -0.043 0.000 1.473 279 I CB -0.154 37.779 38.000 -0.112 0.000 1.096 279 I HN 0.060 nan 8.210 nan 0.000 0.443 280 F N 1.668 121.602 119.950 -0.026 0.000 2.146 280 F HA -0.175 4.314 4.527 -0.063 0.000 0.298 280 F C 2.246 178.031 175.800 -0.025 0.000 1.096 280 F CA 1.856 59.832 58.000 -0.040 0.000 1.275 280 F CB -0.355 38.612 39.000 -0.055 0.000 1.008 280 F HN 0.174 nan 8.300 nan 0.000 0.480 281 D N 0.139 120.649 120.400 0.184 0.000 2.144 281 D HA -0.152 4.450 4.640 -0.063 0.000 0.199 281 D C 2.191 178.593 176.300 0.170 0.000 0.984 281 D CA 1.178 55.277 54.000 0.165 0.000 0.834 281 D CB -0.252 40.627 40.800 0.131 0.000 0.955 281 D HN 0.209 nan 8.370 nan 0.000 0.465 282 A N 1.482 124.355 122.820 0.088 0.000 1.829 282 A HA -0.171 4.112 4.320 -0.063 0.000 0.216 282 A C 2.376 179.979 177.584 0.032 0.000 1.207 282 A CA 2.065 54.130 52.037 0.047 0.000 0.622 282 A CB -1.222 17.756 19.000 -0.036 0.000 0.846 282 A HN 0.461 nan 8.150 nan 0.000 0.447 283 I N -2.410 118.143 120.570 -0.029 0.000 3.010 283 I HA -0.134 3.998 4.170 -0.063 0.000 0.271 283 I C 1.852 177.974 176.117 0.007 0.000 1.293 283 I CA 2.241 63.555 61.300 0.023 0.000 1.452 283 I CB -0.464 37.511 38.000 -0.042 0.000 1.082 283 I HN 0.408 nan 8.210 nan 0.000 0.484 284 K N 0.373 120.753 120.400 -0.034 0.000 2.167 284 K HA -0.079 4.204 4.320 -0.063 0.000 0.203 284 K C 1.791 178.176 176.600 -0.358 0.000 1.052 284 K CA 0.971 57.131 56.287 -0.211 0.000 0.956 284 K CB 0.075 32.423 32.500 -0.253 0.000 0.735 284 K HN 0.541 nan 8.250 nan 0.000 0.451 285 H N -1.120 117.969 119.070 0.032 0.000 2.317 285 H HA 0.207 4.725 4.556 -0.062 0.000 0.291 285 H C 0.488 175.845 175.328 0.049 0.000 0.999 285 H CA -0.047 56.022 56.048 0.035 0.000 1.336 285 H CB 0.026 29.804 29.762 0.026 0.000 1.485 285 H HN -0.029 nan 8.280 nan 0.000 0.597 286 S N 2.305 118.108 115.700 0.171 0.000 2.584 286 S HA 0.136 4.568 4.470 -0.063 0.000 0.270 286 S C 0.685 175.287 174.600 0.004 0.000 1.346 286 S CA -0.483 57.771 58.200 0.091 0.000 1.018 286 S CB 0.623 63.903 63.200 0.133 0.000 0.899 286 S HN 0.268 nan 8.310 nan 0.000 0.542 287 R N 1.772 122.207 120.500 -0.107 0.000 2.608 287 R HA 0.237 4.540 4.340 -0.063 0.000 0.277 287 R C -0.840 175.034 176.300 -0.710 0.000 1.341 287 R CA -0.239 55.593 56.100 -0.447 0.000 1.199 287 R CB -0.769 29.317 30.300 -0.358 0.000 1.156 287 R HN 0.245 nan 8.270 nan 0.000 0.558 288 V N 2.665 122.091 119.914 -0.813 0.000 2.834 288 V HA 0.077 4.159 4.120 -0.063 0.000 0.301 288 V C 1.084 176.604 176.094 -0.957 0.000 1.066 288 V CA -0.292 61.485 62.300 -0.872 0.000 1.052 288 V CB 1.310 32.726 31.823 -0.678 0.000 1.021 288 V HN 0.743 nan 8.190 nan 0.000 0.480 289 H N 3.281 122.093 119.070 -0.430 0.000 3.622 289 H HA 0.296 4.815 4.556 -0.063 0.000 0.259 289 H C 0.410 175.583 175.328 -0.258 0.000 1.145 289 H CA 0.085 55.949 56.048 -0.307 0.000 1.178 289 H CB 0.995 30.600 29.762 -0.262 0.000 1.542 289 H HN 0.769 nan 8.280 nan 0.000 0.586 290 R N -0.181 120.183 120.500 -0.226 0.000 3.112 290 R HA 0.310 4.612 4.340 -0.063 0.000 0.271 290 R C -2.290 173.775 176.300 -0.393 0.000 1.008 290 R CA -0.755 55.152 56.100 -0.322 0.000 0.903 290 R CB 0.586 30.644 30.300 -0.404 0.000 1.267 290 R HN -0.152 nan 8.270 nan 0.000 0.514 291 L N 1.862 122.846 121.223 -0.397 0.000 2.346 291 L HA 0.578 4.880 4.340 -0.063 0.000 0.276 291 L C -0.854 175.778 176.870 -0.397 0.000 1.006 291 L CA -0.366 54.297 54.840 -0.296 0.000 0.817 291 L CB 1.420 43.388 42.059 -0.152 0.000 1.272 291 L HN 0.510 nan 8.230 nan 0.000 0.421 292 F N 1.790 121.723 119.950 -0.030 0.000 2.427 292 F HA 0.491 4.981 4.527 -0.063 0.000 0.346 292 F C 0.101 175.868 175.800 -0.056 0.000 1.120 292 F CA -1.101 56.863 58.000 -0.060 0.000 1.033 292 F CB 1.589 40.573 39.000 -0.027 0.000 1.126 292 F HN 0.056 nan 8.300 nan 0.000 0.462 293 V N 5.417 125.377 119.914 0.077 0.000 2.488 293 V HA 0.363 4.445 4.120 -0.063 0.000 0.277 293 V C 0.211 176.365 176.094 0.100 0.000 1.046 293 V CA -0.383 61.953 62.300 0.061 0.000 0.986 293 V CB 0.587 32.400 31.823 -0.017 0.000 0.989 293 V HN 0.645 nan 8.190 nan 0.000 0.475 294 V N 1.761 121.738 119.914 0.106 0.000 3.271 294 V HA 0.898 4.981 4.120 -0.063 0.000 0.305 294 V C -0.675 175.470 176.094 0.085 0.000 1.303 294 V CA -0.566 61.784 62.300 0.084 0.000 1.038 294 V CB 2.064 33.924 31.823 0.063 0.000 1.197 294 V HN 0.774 nan 8.190 nan 0.000 0.478 295 D N -2.244 118.193 120.400 0.062 0.000 3.076 295 D HA 0.343 4.945 4.640 -0.063 0.000 0.301 295 D C 0.762 177.086 176.300 0.040 0.000 1.260 295 D CA -0.119 53.914 54.000 0.056 0.000 1.027 295 D CB 0.489 41.321 40.800 0.054 0.000 1.370 295 D HN 0.422 nan 8.370 nan 0.000 0.602 296 E N -0.486 119.734 120.200 0.033 0.000 2.086 296 E HA -0.171 4.142 4.350 -0.063 0.000 0.205 296 E C 0.626 177.238 176.600 0.020 0.000 1.027 296 E CA 2.003 58.418 56.400 0.024 0.000 0.830 296 E CB -0.202 29.510 29.700 0.020 0.000 0.751 296 E HN 0.390 nan 8.360 nan 0.000 0.456 297 N N -0.131 118.580 118.700 0.018 0.000 2.328 297 N HA 0.152 4.855 4.740 -0.063 0.000 0.247 297 N C -0.228 175.287 175.510 0.009 0.000 1.165 297 N CA 0.062 53.119 53.050 0.012 0.000 0.873 297 N CB 0.960 39.452 38.487 0.009 0.000 1.125 297 N HN 0.064 nan 8.380 nan 0.000 0.513 298 L N -0.370 120.862 121.223 0.015 0.000 4.001 298 L HA -0.261 4.042 4.340 -0.063 0.000 0.413 298 L C 0.468 177.339 176.870 0.001 0.000 1.185 298 L CA 0.878 55.724 54.840 0.011 0.000 0.963 298 L CB -1.369 40.691 42.059 0.002 0.000 1.976 298 L HN 0.257 nan 8.230 nan 0.000 0.939 299 K N 1.174 121.580 120.400 0.009 0.000 2.298 299 K HA 0.328 4.610 4.320 -0.063 0.000 0.280 299 K C 0.095 176.702 176.600 0.013 0.000 1.032 299 K CA -0.698 55.592 56.287 0.005 0.000 0.958 299 K CB 0.906 33.414 32.500 0.014 0.000 0.978 299 K HN 0.122 nan 8.250 nan 0.000 0.472 300 L N 4.234 125.452 121.223 -0.009 0.000 2.410 300 L HA 0.062 4.364 4.340 -0.063 0.000 0.273 300 L C 0.288 177.179 176.870 0.034 0.000 1.144 300 L CA 1.019 55.855 54.840 -0.008 0.000 0.863 300 L CB 0.611 42.630 42.059 -0.066 0.000 1.140 300 L HN 0.818 nan 8.230 nan 0.000 0.463 301 E N 3.415 123.656 120.200 0.068 0.000 2.514 301 E HA 0.390 4.702 4.350 -0.063 0.000 0.215 301 E C 0.265 176.940 176.600 0.125 0.000 0.946 301 E CA 0.236 56.721 56.400 0.142 0.000 1.038 301 E CB 0.918 30.752 29.700 0.223 0.000 1.069 301 E HN 0.883 nan 8.360 nan 0.000 0.503 302 G N 0.896 109.650 108.800 -0.076 0.000 2.316 302 G HA2 0.383 4.306 3.960 -0.063 0.000 0.296 302 G HA3 0.383 4.306 3.960 -0.063 0.000 0.296 302 G C -1.859 172.820 174.900 -0.369 0.000 1.399 302 G CA -0.979 43.861 45.100 -0.434 0.000 0.833 302 G HN 0.010 nan 8.290 nan 0.000 0.565 303 I N 0.501 120.771 120.570 -0.499 0.000 2.468 303 I HA 0.379 4.512 4.170 -0.063 0.000 0.284 303 I C -0.816 175.070 176.117 -0.384 0.000 1.038 303 I CA -0.688 60.438 61.300 -0.290 0.000 1.083 303 I CB 1.973 39.927 38.000 -0.077 0.000 1.223 303 I HN 0.407 nan 8.210 nan 0.000 0.443 304 L N 6.697 127.718 121.223 -0.337 0.000 2.255 304 L HA 0.569 4.871 4.340 -0.063 0.000 0.289 304 L C 0.157 176.896 176.870 -0.218 0.000 1.046 304 L CA 0.466 55.167 54.840 -0.232 0.000 0.816 304 L CB 1.224 43.185 42.059 -0.163 0.000 1.197 304 L HN 0.655 nan 8.230 nan 0.000 0.427 305 S N 4.459 120.065 115.700 -0.156 0.000 2.638 305 S HA 0.452 4.884 4.470 -0.063 0.000 0.298 305 S C 1.230 175.776 174.600 -0.090 0.000 1.111 305 S CA -0.758 57.359 58.200 -0.138 0.000 1.027 305 S CB 1.019 64.161 63.200 -0.097 0.000 1.064 305 S HN 0.751 nan 8.310 nan 0.000 0.525 306 L N 2.108 123.285 121.223 -0.077 0.000 2.079 306 L HA -0.092 4.211 4.340 -0.063 0.000 0.210 306 L C 2.926 179.793 176.870 -0.005 0.000 1.081 306 L CA 1.753 56.563 54.840 -0.049 0.000 0.752 306 L CB -1.003 41.049 42.059 -0.012 0.000 0.896 306 L HN 0.910 nan 8.230 nan 0.000 0.433 307 A N -0.254 122.575 122.820 0.015 0.000 1.898 307 A HA -0.224 4.058 4.320 -0.063 0.000 0.216 307 A C 1.888 179.516 177.584 0.074 0.000 1.181 307 A CA 1.753 53.819 52.037 0.049 0.000 0.620 307 A CB -0.511 18.518 19.000 0.049 0.000 0.819 307 A HN 0.336 nan 8.150 nan 0.000 0.442 308 D N 0.147 120.577 120.400 0.051 0.000 2.170 308 D HA -0.220 4.382 4.640 -0.063 0.000 0.193 308 D C 1.828 178.199 176.300 0.119 0.000 1.004 308 D CA 2.010 56.058 54.000 0.079 0.000 0.860 308 D CB -0.377 40.437 40.800 0.023 0.000 0.931 308 D HN 0.755 nan 8.370 nan 0.000 0.448 309 I N -2.417 118.190 120.570 0.062 0.000 2.867 309 I HA 0.015 4.148 4.170 -0.063 0.000 0.265 309 I C 2.206 178.404 176.117 0.136 0.000 1.162 309 I CA 0.344 61.690 61.300 0.076 0.000 1.471 309 I CB -0.113 37.853 38.000 -0.056 0.000 1.123 309 I HN -0.107 nan 8.210 nan 0.000 0.440 310 L N 1.428 122.710 121.223 0.098 0.000 2.093 310 L HA -0.124 4.179 4.340 -0.063 0.000 0.208 310 L C 2.130 179.079 176.870 0.131 0.000 1.085 310 L CA 1.404 56.308 54.840 0.107 0.000 0.755 310 L CB -0.474 41.627 42.059 0.070 0.000 0.904 310 L HN 0.361 nan 8.230 nan 0.000 0.435 311 N N -1.216 117.591 118.700 0.178 0.000 2.354 311 N HA -0.195 4.507 4.740 -0.063 0.000 0.179 311 N C 1.550 177.258 175.510 0.331 0.000 1.021 311 N CA 0.839 54.054 53.050 0.275 0.000 0.887 311 N CB -0.287 38.397 38.487 0.328 0.000 0.974 311 N HN 0.338 nan 8.380 nan 0.000 0.437 312 Y N 2.113 122.516 120.300 0.172 0.000 2.200 312 Y HA -0.088 4.424 4.550 -0.063 0.000 0.290 312 Y C 2.190 178.178 175.900 0.146 0.000 1.137 312 Y CA 1.193 59.387 58.100 0.158 0.000 1.163 312 Y CB -0.078 38.457 38.460 0.124 0.000 0.988 312 Y HN 0.034 nan 8.280 nan 0.000 0.518 313 I N 0.348 121.087 120.570 0.281 0.000 2.584 313 I HA -0.123 4.010 4.170 -0.063 0.000 0.255 313 I C 1.983 178.140 176.117 0.065 0.000 1.145 313 I CA 1.685 63.095 61.300 0.185 0.000 1.462 313 I CB -1.260 36.878 38.000 0.229 0.000 1.102 313 I HN 0.422 nan 8.210 nan 0.000 0.433 314 I N -0.380 120.194 120.570 0.007 0.000 2.315 314 I HA -0.118 4.014 4.170 -0.063 0.000 0.248 314 I C 0.635 176.613 176.117 -0.231 0.000 1.117 314 I CA 0.721 61.928 61.300 -0.155 0.000 1.404 314 I CB -1.046 36.772 38.000 -0.303 0.000 1.071 314 I HN -0.038 nan 8.210 nan 0.000 0.419 315 Y N 2.903 123.189 120.300 -0.022 0.000 2.359 315 Y HA 0.398 4.911 4.550 -0.063 0.000 0.334 315 Y C 1.216 177.070 175.900 -0.076 0.000 1.058 315 Y CA 0.032 58.104 58.100 -0.047 0.000 1.244 315 Y CB 0.106 38.533 38.460 -0.055 0.000 1.187 315 Y HN 0.231 nan 8.280 nan 0.000 0.510 316 D N 0.000 120.457 120.400 0.096 0.000 6.856 316 D HA 0.000 4.602 4.640 -0.063 0.000 0.175 316 D CA 0.000 54.024 54.000 0.039 0.000 0.868 316 D CB 0.000 40.821 40.800 0.035 0.000 0.688 316 D HN 0.000 nan 8.370 nan 0.000 0.683