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_E 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 0.000 176.299 176.300 -0.002 0.000 1.140 2 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 2 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 3 D N -0.957 119.443 120.400 -0.001 0.000 2.640 3 D HA 0.416 5.055 4.640 -0.002 0.000 0.282 3 D C 0.427 176.728 176.300 0.002 0.000 1.558 3 D CA 0.669 54.670 54.000 0.001 0.000 0.820 3 D CB 0.951 41.752 40.800 0.003 0.000 1.243 3 D HN 0.508 nan 8.370 nan 0.000 0.456 4 V N 0.230 120.144 119.914 0.000 0.000 0.550 4 V HA -0.490 3.629 4.120 -0.002 0.000 0.092 4 V C 1.655 177.752 176.094 0.006 0.000 2.065 4 V CA 3.181 65.481 62.300 -0.000 0.000 3.496 4 V CB -1.464 30.358 31.823 -0.001 0.000 0.788 4 V HN 0.460 nan 8.190 nan 0.000 0.820 5 Q N 0.340 120.146 119.800 0.011 0.000 2.046 5 Q HA -0.047 4.292 4.340 -0.002 0.000 0.200 5 Q C 2.103 178.119 176.000 0.027 0.000 0.975 5 Q CA 3.782 59.598 55.803 0.022 0.000 0.836 5 Q CB -0.428 28.324 28.738 0.023 0.000 0.896 5 Q HN 0.966 nan 8.270 nan 0.000 0.428 6 E N -0.551 119.659 120.200 0.018 0.000 2.153 6 E HA -0.168 4.181 4.350 -0.002 0.000 0.194 6 E C 1.891 178.498 176.600 0.012 0.000 0.988 6 E CA 1.703 58.112 56.400 0.016 0.000 0.811 6 E CB -1.295 28.411 29.700 0.010 0.000 0.746 6 E HN 0.624 nan 8.360 nan 0.000 0.466 7 T N -0.129 114.428 114.554 0.006 0.000 2.821 7 T HA -0.118 4.231 4.350 -0.002 0.000 0.267 7 T C 2.168 176.867 174.700 -0.002 0.000 1.046 7 T CA 1.218 63.317 62.100 -0.002 0.000 1.139 7 T CB -0.149 68.714 68.868 -0.009 0.000 0.871 7 T HN 0.565 nan 8.240 nan 0.000 0.454 8 Q N 1.200 121.005 119.800 0.009 0.000 2.046 8 Q HA -0.099 4.240 4.340 -0.002 0.000 0.200 8 Q C 2.332 178.357 176.000 0.042 0.000 0.975 8 Q CA 1.451 57.268 55.803 0.022 0.000 0.836 8 Q CB -0.103 28.661 28.738 0.042 0.000 0.896 8 Q HN 0.414 nan 8.270 nan 0.000 0.428 9 K N -0.799 119.629 120.400 0.046 0.000 2.059 9 K HA -0.190 4.129 4.320 -0.002 0.000 0.212 9 K C 1.840 178.453 176.600 0.021 0.000 1.050 9 K CA 1.662 57.973 56.287 0.040 0.000 0.927 9 K CB -0.507 32.013 32.500 0.032 0.000 0.714 9 K HN 0.396 nan 8.250 nan 0.000 0.447 10 G N -0.719 108.087 108.800 0.011 0.000 2.511 10 G HA2 -0.098 3.861 3.960 -0.002 0.000 0.217 10 G HA3 -0.098 3.861 3.960 -0.002 0.000 0.217 10 G C 1.351 176.246 174.900 -0.009 0.000 1.133 10 G CA 0.660 45.760 45.100 0.001 0.000 0.792 10 G HN 0.425 nan 8.290 nan 0.000 0.539 11 A N 0.132 122.942 122.820 -0.015 0.000 1.997 11 A HA 0.386 4.705 4.320 -0.002 0.000 0.212 11 A C 2.267 179.827 177.584 -0.040 0.000 1.178 11 A CA 0.315 52.327 52.037 -0.042 0.000 0.698 11 A CB -0.118 18.842 19.000 -0.067 0.000 0.842 11 A HN 0.288 nan 8.150 nan 0.000 0.458 12 L N -0.397 120.823 121.223 -0.005 0.000 2.072 12 L HA -0.123 4.216 4.340 -0.002 0.000 0.205 12 L C 2.334 179.212 176.870 0.012 0.000 1.079 12 L CA 0.996 55.845 54.840 0.015 0.000 0.752 12 L CB -0.349 41.751 42.059 0.067 0.000 0.906 12 L HN 0.114 nan 8.230 nan 0.000 0.436 13 K N 0.106 120.513 120.400 0.011 0.000 2.103 13 K HA -0.164 4.155 4.320 -0.002 0.000 0.207 13 K C 1.981 178.593 176.600 0.021 0.000 1.048 13 K CA 1.106 57.401 56.287 0.012 0.000 0.930 13 K CB -0.326 32.179 32.500 0.009 0.000 0.716 13 K HN 0.289 nan 8.250 nan 0.000 0.444 14 E N 0.469 120.677 120.200 0.013 0.000 2.153 14 E HA -0.071 4.278 4.350 -0.002 0.000 0.194 14 E C 2.026 178.660 176.600 0.057 0.000 0.988 14 E CA 0.709 57.124 56.400 0.025 0.000 0.811 14 E CB -0.005 29.690 29.700 -0.008 0.000 0.746 14 E HN 0.349 nan 8.360 nan 0.000 0.466 15 I N 0.241 120.829 120.570 0.030 0.000 3.030 15 I HA -0.148 4.021 4.170 -0.002 0.000 0.270 15 I C 2.320 178.517 176.117 0.133 0.000 1.211 15 I CA 0.313 61.645 61.300 0.054 0.000 1.479 15 I CB 0.069 38.044 38.000 -0.041 0.000 1.105 15 I HN 0.019 nan 8.210 nan 0.000 0.447 16 Q N 0.772 120.620 119.800 0.080 0.000 2.020 16 Q HA -0.122 4.218 4.340 -0.002 0.000 0.198 16 Q C 2.497 178.542 176.000 0.075 0.000 0.974 16 Q CA 1.845 57.684 55.803 0.059 0.000 0.829 16 Q CB -0.201 28.546 28.738 0.015 0.000 0.894 16 Q HN 0.532 nan 8.270 nan 0.000 0.433 17 A N 0.256 123.121 122.820 0.076 0.000 1.940 17 A HA -0.218 4.101 4.320 -0.002 0.000 0.219 17 A C 1.869 179.510 177.584 0.095 0.000 1.176 17 A CA 1.293 53.370 52.037 0.066 0.000 0.631 17 A CB -0.856 18.180 19.000 0.059 0.000 0.814 17 A HN 0.527 nan 8.150 nan 0.000 0.446 18 F N 1.546 121.504 119.950 0.014 0.000 2.134 18 F HA -0.157 4.369 4.527 -0.002 0.000 0.299 18 F C 1.937 177.774 175.800 0.060 0.000 1.097 18 F CA 1.915 59.936 58.000 0.035 0.000 1.264 18 F CB -0.148 38.870 39.000 0.029 0.000 1.001 18 F HN 0.337 nan 8.300 nan 0.000 0.479 19 I N -1.922 118.739 120.570 0.153 0.000 2.876 19 I HA 0.030 4.200 4.170 -0.002 0.000 0.264 19 I C 2.257 178.347 176.117 -0.045 0.000 1.204 19 I CA 0.609 61.937 61.300 0.047 0.000 1.485 19 I CB -0.609 37.485 38.000 0.158 0.000 1.103 19 I HN 0.027 nan 8.210 nan 0.000 0.446 20 R N 1.346 121.825 120.500 -0.033 0.000 2.061 20 R HA -0.085 4.254 4.340 -0.002 0.000 0.230 20 R C 2.666 178.920 176.300 -0.078 0.000 1.140 20 R CA 1.707 57.778 56.100 -0.048 0.000 0.940 20 R CB -0.536 29.745 30.300 -0.031 0.000 0.839 20 R HN 0.324 nan 8.270 nan 0.000 0.429 21 S N 0.197 115.838 115.700 -0.098 0.000 2.423 21 S HA -0.117 4.352 4.470 -0.002 0.000 0.238 21 S C 0.541 175.044 174.600 -0.162 0.000 1.028 21 S CA 1.080 59.207 58.200 -0.123 0.000 1.000 21 S CB -0.024 63.091 63.200 -0.140 0.000 0.797 21 S HN 0.088 nan 8.310 nan 0.000 0.487 22 R N 0.770 121.135 120.500 -0.225 0.000 2.691 22 R HA 0.457 4.796 4.340 -0.002 0.000 0.259 22 R C 0.074 176.307 176.300 -0.112 0.000 1.048 22 R CA -0.173 55.807 56.100 -0.199 0.000 1.086 22 R CB 0.848 30.961 30.300 -0.311 0.000 1.166 22 R HN 0.377 nan 8.270 nan 0.000 0.526 23 T N -3.230 111.274 114.554 -0.083 0.000 2.887 23 T HA 0.216 4.565 4.350 -0.002 0.000 0.288 23 T C 0.999 175.641 174.700 -0.096 0.000 1.021 23 T CA -0.711 61.369 62.100 -0.033 0.000 1.000 23 T CB 1.820 70.717 68.868 0.050 0.000 1.034 23 T HN 0.308 nan 8.240 nan 0.000 0.467 24 S N 0.240 115.891 115.700 -0.082 0.000 2.402 24 S HA -0.141 4.328 4.470 -0.002 0.000 0.233 24 S C 1.380 175.891 174.600 -0.148 0.000 1.030 24 S CA 1.487 59.602 58.200 -0.142 0.000 1.003 24 S CB -0.928 62.211 63.200 -0.101 0.000 0.813 24 S HN 0.776 nan 8.310 nan 0.000 0.477 25 Y N 2.405 122.591 120.300 -0.190 0.000 2.151 25 Y HA -0.218 4.331 4.550 -0.002 0.000 0.284 25 Y C 1.671 177.473 175.900 -0.163 0.000 1.166 25 Y CA 1.855 59.862 58.100 -0.154 0.000 1.163 25 Y CB -0.272 38.120 38.460 -0.112 0.000 0.974 25 Y HN 0.178 nan 8.280 nan 0.000 0.511 26 D N -0.519 119.731 120.400 -0.250 0.000 2.378 26 D HA -0.101 4.539 4.640 -0.002 0.000 0.222 26 D C 1.934 177.938 176.300 -0.494 0.000 0.980 26 D CA 0.833 54.643 54.000 -0.316 0.000 0.907 26 D CB 0.129 40.861 40.800 -0.113 0.000 0.899 26 D HN 0.342 nan 8.370 nan 0.000 0.527 27 V N 0.500 120.010 119.914 -0.674 0.000 3.506 27 V HA 0.022 4.141 4.120 -0.002 0.000 0.263 27 V C 1.145 177.029 176.094 -0.351 0.000 1.203 27 V CA 0.239 62.089 62.300 -0.751 0.000 1.133 27 V CB -0.067 31.320 31.823 -0.726 0.000 0.802 27 V HN 0.089 nan 8.190 nan 0.000 0.459 28 L N 1.267 122.269 121.223 -0.368 0.000 2.417 28 L HA 0.300 4.639 4.340 -0.002 0.000 0.268 28 L C -1.842 174.921 176.870 -0.179 0.000 1.158 28 L CA -1.702 52.911 54.840 -0.377 0.000 0.819 28 L CB -0.516 41.272 42.059 -0.452 0.000 1.112 28 L HN 0.055 nan 8.230 nan 0.000 0.458 29 P HA -0.062 nan 4.420 nan 0.000 0.270 29 P C 0.773 178.166 177.300 0.155 0.000 1.221 29 P CA -0.117 63.026 63.100 0.072 0.000 0.788 29 P CB 0.480 32.272 31.700 0.153 0.000 0.904 30 T N -1.335 113.278 114.554 0.099 0.000 2.777 30 T HA -0.067 4.282 4.350 -0.002 0.000 0.266 30 T C 0.717 175.468 174.700 0.084 0.000 1.040 30 T CA 1.556 63.698 62.100 0.071 0.000 1.141 30 T CB -0.295 68.595 68.868 0.037 0.000 0.868 30 T HN 0.364 nan 8.240 nan 0.000 0.444 31 S N 0.462 116.217 115.700 0.093 0.000 2.779 31 S HA 0.617 5.086 4.470 -0.002 0.000 0.293 31 S C -1.042 173.598 174.600 0.066 0.000 1.150 31 S CA -1.098 57.094 58.200 -0.013 0.000 1.057 31 S CB 0.259 63.442 63.200 -0.028 0.000 1.021 31 S HN 0.453 nan 8.310 nan 0.000 0.485 32 F N 2.085 122.021 119.950 -0.023 0.000 2.650 32 F HA 0.737 5.262 4.527 -0.002 0.000 0.320 32 F C -0.622 175.166 175.800 -0.021 0.000 1.091 32 F CA -1.319 56.668 58.000 -0.021 0.000 0.962 32 F CB 1.067 40.049 39.000 -0.030 0.000 1.363 32 F HN 0.566 nan 8.300 nan 0.000 0.482 33 R N 1.366 122.015 120.500 0.249 0.000 2.720 33 R HA 0.847 5.186 4.340 -0.002 0.000 0.272 33 R C -2.041 174.391 176.300 0.220 0.000 0.991 33 R CA -0.985 55.193 56.100 0.129 0.000 1.010 33 R CB 1.852 32.201 30.300 0.081 0.000 1.141 33 R HN 0.951 nan 8.270 nan 0.000 0.494 34 L N 4.149 125.439 121.223 0.112 0.000 2.541 34 L HA 0.448 4.787 4.340 -0.002 0.000 0.266 34 L C -1.559 175.326 176.870 0.024 0.000 0.966 34 L CA -0.246 54.649 54.840 0.092 0.000 0.871 34 L CB 1.623 43.758 42.059 0.127 0.000 1.232 34 L HN 0.608 nan 8.230 nan 0.000 0.408 35 I N 5.660 126.233 120.570 0.004 0.000 2.371 35 I HA 0.451 4.620 4.170 -0.002 0.000 0.290 35 I C -0.542 175.507 176.117 -0.114 0.000 1.028 35 I CA -0.613 60.678 61.300 -0.016 0.000 1.345 35 I CB 1.377 39.386 38.000 0.015 0.000 1.407 35 I HN 0.319 nan 8.210 nan 0.000 0.501 36 V N 7.137 127.025 119.914 -0.043 0.000 2.588 36 V HA 0.439 4.558 4.120 -0.002 0.000 0.304 36 V C -0.334 175.870 176.094 0.184 0.000 1.042 36 V CA -0.658 61.621 62.300 -0.034 0.000 0.877 36 V CB 1.621 33.443 31.823 -0.001 0.000 0.996 36 V HN 0.414 nan 8.190 nan 0.000 0.425 37 F N 1.619 121.645 119.950 0.126 0.000 2.421 37 F HA 0.397 4.924 4.527 -0.001 0.000 0.337 37 F C 0.533 176.425 175.800 0.154 0.000 1.105 37 F CA -0.885 57.190 58.000 0.124 0.000 1.049 37 F CB 1.459 40.526 39.000 0.112 0.000 1.139 37 F HN 0.533 nan 8.300 nan 0.000 0.479 38 D N 2.028 122.632 120.400 0.341 0.000 2.417 38 D HA 0.063 4.702 4.640 -0.002 0.000 0.250 38 D C 1.167 177.559 176.300 0.154 0.000 1.166 38 D CA -0.316 53.830 54.000 0.244 0.000 0.881 38 D CB 1.504 42.413 40.800 0.182 0.000 1.164 38 D HN 0.378 nan 8.370 nan 0.000 0.467 39 V N 1.709 121.677 119.914 0.091 0.000 2.527 39 V HA -0.268 3.851 4.120 -0.002 0.000 0.255 39 V C 1.858 177.944 176.094 -0.014 0.000 1.081 39 V CA 2.222 64.534 62.300 0.020 0.000 1.092 39 V CB -1.903 29.889 31.823 -0.052 0.000 0.673 39 V HN 0.792 nan 8.190 nan 0.000 0.470 40 T N -2.571 111.964 114.554 -0.031 0.000 3.129 40 T HA 0.270 4.619 4.350 -0.002 0.000 0.251 40 T C 0.562 175.169 174.700 -0.154 0.000 1.117 40 T CA -0.211 61.830 62.100 -0.098 0.000 1.034 40 T CB -0.635 68.174 68.868 -0.099 0.000 0.968 40 T HN 0.423 nan 8.240 nan 0.000 0.526 41 L N 2.184 123.368 121.223 -0.065 0.000 2.499 41 L HA 0.280 4.619 4.340 -0.002 0.000 0.273 41 L C 0.305 177.144 176.870 -0.051 0.000 1.195 41 L CA -0.585 54.222 54.840 -0.055 0.000 0.882 41 L CB 0.160 42.221 42.059 0.003 0.000 1.133 41 L HN 0.263 nan 8.230 nan 0.000 0.483 42 F N 2.373 122.349 119.950 0.042 0.000 2.628 42 F HA -0.109 4.415 4.527 -0.004 0.000 0.362 42 F C 1.494 177.342 175.800 0.081 0.000 1.148 42 F CA -0.179 57.860 58.000 0.066 0.000 1.352 42 F CB 0.467 39.496 39.000 0.050 0.000 1.081 42 F HN 0.258 nan 8.300 nan 0.000 0.605 43 V N 2.504 122.643 119.914 0.375 0.000 2.270 43 V HA -0.287 3.832 4.120 -0.002 0.000 0.245 43 V C 2.295 178.551 176.094 0.270 0.000 1.043 43 V CA 2.185 64.683 62.300 0.329 0.000 1.014 43 V CB -0.576 31.482 31.823 0.392 0.000 0.645 43 V HN 0.796 nan 8.190 nan 0.000 0.447 44 K N -0.125 120.414 120.400 0.232 0.000 2.034 44 K HA -0.259 4.060 4.320 -0.002 0.000 0.214 44 K C 2.161 178.807 176.600 0.076 0.000 1.051 44 K CA 2.383 58.752 56.287 0.136 0.000 0.931 44 K CB -0.456 32.090 32.500 0.075 0.000 0.715 44 K HN 0.478 nan 8.250 nan 0.000 0.446 45 T N 0.184 114.787 114.554 0.082 0.000 2.867 45 T HA -0.148 4.201 4.350 -0.002 0.000 0.268 45 T C 1.907 176.547 174.700 -0.101 0.000 1.057 45 T CA 1.453 63.560 62.100 0.012 0.000 1.136 45 T CB -0.303 68.597 68.868 0.053 0.000 0.874 45 T HN 0.543 nan 8.240 nan 0.000 0.466 46 S N 1.743 117.377 115.700 -0.110 0.000 2.368 46 S HA -0.049 4.420 4.470 -0.002 0.000 0.225 46 S C 2.094 176.629 174.600 -0.108 0.000 1.030 46 S CA 0.909 58.922 58.200 -0.312 0.000 0.999 46 S CB -0.809 62.360 63.200 -0.050 0.000 0.844 46 S HN 0.465 nan 8.310 nan 0.000 0.459 47 L N 1.407 122.641 121.223 0.018 0.000 2.017 47 L HA -0.079 4.261 4.340 -0.002 0.000 0.208 47 L C 3.010 179.871 176.870 -0.014 0.000 1.073 47 L CA 1.548 56.385 54.840 -0.005 0.000 0.745 47 L CB -0.854 41.174 42.059 -0.053 0.000 0.894 47 L HN 0.363 nan 8.230 nan 0.000 0.432 48 S N 0.050 115.737 115.700 -0.022 0.000 2.399 48 S HA -0.133 4.336 4.470 -0.002 0.000 0.231 48 S C 1.942 176.536 174.600 -0.010 0.000 1.022 48 S CA 1.158 59.349 58.200 -0.015 0.000 0.983 48 S CB -0.280 62.911 63.200 -0.016 0.000 0.803 48 S HN 0.301 nan 8.310 nan 0.000 0.480 49 L N 0.447 121.633 121.223 -0.062 0.000 2.217 49 L HA 0.032 4.371 4.340 -0.002 0.000 0.211 49 L C 2.048 179.009 176.870 0.151 0.000 1.107 49 L CA 0.665 55.489 54.840 -0.027 0.000 0.783 49 L CB -0.323 41.568 42.059 -0.280 0.000 0.919 49 L HN 0.275 nan 8.230 nan 0.000 0.442 50 L N -0.883 120.446 121.223 0.176 0.000 2.131 50 L HA -0.135 4.204 4.340 -0.002 0.000 0.206 50 L C 2.759 179.709 176.870 0.133 0.000 1.087 50 L CA 1.691 56.674 54.840 0.239 0.000 0.767 50 L CB -0.553 41.636 42.059 0.216 0.000 0.917 50 L HN 0.402 nan 8.230 nan 0.000 0.441 51 T N -2.488 112.117 114.554 0.086 0.000 2.809 51 T HA -0.154 4.195 4.350 -0.002 0.000 0.260 51 T C 1.869 176.611 174.700 0.071 0.000 1.039 51 T CA 0.656 62.802 62.100 0.076 0.000 1.141 51 T CB -0.656 68.247 68.868 0.059 0.000 0.869 51 T HN 0.098 nan 8.240 nan 0.000 0.437 52 L N 2.073 123.332 121.223 0.060 0.000 2.064 52 L HA -0.121 4.218 4.340 -0.002 0.000 0.216 52 L C 1.631 178.540 176.870 0.066 0.000 1.077 52 L CA 1.988 56.861 54.840 0.054 0.000 0.766 52 L CB -0.727 41.361 42.059 0.048 0.000 0.890 52 L HN 0.302 nan 8.230 nan 0.000 0.435 53 N N -0.824 117.929 118.700 0.090 0.000 2.230 53 N HA 0.047 4.786 4.740 -0.002 0.000 0.202 53 N C 0.085 175.646 175.510 0.085 0.000 1.119 53 N CA 0.211 53.318 53.050 0.094 0.000 0.851 53 N CB 0.080 38.644 38.487 0.128 0.000 0.990 53 N HN 0.302 nan 8.380 nan 0.000 0.497 54 N N 0.774 119.524 118.700 0.082 0.000 2.725 54 N HA -0.181 4.559 4.740 -0.002 0.000 0.249 54 N C -0.784 174.770 175.510 0.073 0.000 1.103 54 N CA 0.441 53.537 53.050 0.077 0.000 0.707 54 N CB -0.913 37.611 38.487 0.063 0.000 1.043 54 N HN 0.436 nan 8.380 nan 0.000 0.553 55 I N -3.568 117.051 120.570 0.082 0.000 2.982 55 I HA 0.510 4.679 4.170 -0.002 0.000 0.312 55 I C 1.444 177.598 176.117 0.061 0.000 1.041 55 I CA -0.901 60.438 61.300 0.065 0.000 1.053 55 I CB 1.772 39.808 38.000 0.060 0.000 1.248 55 I HN -0.194 nan 8.210 nan 0.000 0.471 56 V N -0.533 119.404 119.914 0.037 0.000 3.432 56 V HA 0.376 4.495 4.120 -0.002 0.000 0.298 56 V C 0.379 176.503 176.094 0.049 0.000 1.464 56 V CA 0.515 62.832 62.300 0.027 0.000 1.046 56 V CB -0.981 30.834 31.823 -0.012 0.000 0.887 56 V HN 0.963 nan 8.190 nan 0.000 0.441 57 S N -0.428 115.293 115.700 0.035 0.000 2.588 57 S HA 0.913 5.382 4.470 -0.002 0.000 0.269 57 S C -0.971 173.579 174.600 -0.085 0.000 1.157 57 S CA 0.036 58.249 58.200 0.020 0.000 0.824 57 S CB 2.012 65.222 63.200 0.016 0.000 1.126 57 S HN 1.850 nan 8.310 nan 0.000 0.464 58 A N 2.078 124.805 122.820 -0.155 0.000 2.513 58 A HA 0.802 5.121 4.320 -0.002 0.000 0.296 58 A C -3.253 174.222 177.584 -0.181 0.000 1.052 58 A CA -1.409 50.404 52.037 -0.373 0.000 0.714 58 A CB 1.255 19.530 19.000 -1.208 0.000 1.279 58 A HN 0.633 nan 8.150 nan 0.000 0.397 59 P HA 0.320 nan 4.420 nan 0.000 0.268 59 P C -0.650 176.723 177.300 0.122 0.000 1.208 59 P CA 0.247 63.453 63.100 0.177 0.000 0.777 59 P CB 0.591 32.428 31.700 0.229 0.000 0.875 60 L N 1.236 122.560 121.223 0.170 0.000 2.333 60 L HA 0.576 4.916 4.340 -0.002 0.000 0.269 60 L C -0.122 176.905 176.870 0.261 0.000 1.010 60 L CA -0.637 54.285 54.840 0.136 0.000 0.818 60 L CB 2.349 44.405 42.059 -0.005 0.000 1.306 60 L HN 0.493 nan 8.230 nan 0.000 0.430 61 W N 2.976 124.298 121.300 0.036 0.000 2.883 61 W HA 0.289 4.948 4.660 -0.001 0.000 0.335 61 W C -1.571 174.958 176.519 0.017 0.000 1.083 61 W CA -0.464 56.911 57.345 0.050 0.000 1.233 61 W CB 2.294 31.802 29.460 0.079 0.000 1.412 61 W HN 0.499 nan 8.180 nan 0.000 0.490 62 D N 3.196 123.215 120.400 -0.635 0.000 2.460 62 D HA 0.082 4.721 4.640 -0.002 0.000 0.232 62 D C 1.317 177.130 176.300 -0.811 0.000 1.079 62 D CA 0.190 53.869 54.000 -0.535 0.000 0.864 62 D CB 1.551 42.106 40.800 -0.409 0.000 1.048 62 D HN 0.428 nan 8.370 nan 0.000 0.523 63 S N 3.687 119.112 115.700 -0.458 0.000 2.348 63 S HA -0.255 4.214 4.470 -0.002 0.000 0.221 63 S C 1.470 175.955 174.600 -0.192 0.000 1.033 63 S CA 1.031 59.093 58.200 -0.231 0.000 1.010 63 S CB -0.178 63.056 63.200 0.056 0.000 0.891 63 S HN 0.453 nan 8.310 nan 0.000 0.442 64 E N 2.837 122.947 120.200 -0.150 0.000 2.072 64 E HA -0.177 4.172 4.350 -0.002 0.000 0.218 64 E C 2.410 178.929 176.600 -0.136 0.000 1.051 64 E CA 1.771 58.104 56.400 -0.111 0.000 0.880 64 E CB -0.977 28.662 29.700 -0.101 0.000 0.783 64 E HN 0.710 nan 8.360 nan 0.000 0.473 65 A N 0.011 122.713 122.820 -0.197 0.000 1.968 65 A HA -0.099 4.220 4.320 -0.002 0.000 0.217 65 A C 0.628 178.070 177.584 -0.237 0.000 1.169 65 A CA 1.113 53.033 52.037 -0.194 0.000 0.638 65 A CB -0.407 18.470 19.000 -0.204 0.000 0.812 65 A HN 0.399 nan 8.150 nan 0.000 0.446 66 N N -1.778 116.671 118.700 -0.417 0.000 2.816 66 N HA -0.123 4.616 4.740 -0.002 0.000 0.247 66 N C -0.593 174.507 175.510 -0.683 0.000 1.100 66 N CA 1.229 53.947 53.050 -0.553 0.000 0.687 66 N CB -1.023 37.422 38.487 -0.069 0.000 1.003 66 N HN 0.683 nan 8.380 nan 0.000 0.554 67 K N -0.490 119.427 120.400 -0.806 0.000 2.352 67 K HA 0.495 4.814 4.320 -0.002 0.000 0.240 67 K C -0.462 175.973 176.600 -0.274 0.000 1.017 67 K CA -0.884 55.171 56.287 -0.385 0.000 0.851 67 K CB 1.167 33.538 32.500 -0.216 0.000 1.261 67 K HN 0.025 nan 8.250 nan 0.000 0.451 68 F N 0.950 120.858 119.950 -0.070 0.000 2.459 68 F HA 0.284 4.810 4.527 -0.001 0.000 0.346 68 F C 0.310 176.088 175.800 -0.037 0.000 1.128 68 F CA 0.016 58.046 58.000 0.049 0.000 1.268 68 F CB 0.955 39.986 39.000 0.052 0.000 1.161 68 F HN 0.568 nan 8.300 nan 0.000 0.583 69 A N 3.628 126.027 122.820 -0.702 0.000 2.624 69 A HA 0.651 4.970 4.320 -0.002 0.000 0.287 69 A C 0.442 177.612 177.584 -0.690 0.000 1.087 69 A CA 0.319 52.024 52.037 -0.554 0.000 0.964 69 A CB -0.769 18.059 19.000 -0.287 0.000 1.231 69 A HN 1.795 nan 8.150 nan 0.000 0.551 70 G N -1.090 106.889 108.800 -1.368 0.000 2.384 70 G HA2 0.301 4.260 3.960 -0.002 0.000 0.668 70 G HA3 0.301 4.260 3.960 -0.002 0.000 0.668 70 G C -1.524 173.164 174.900 -0.355 0.000 1.280 70 G CA -0.404 44.271 45.100 -0.709 0.000 0.992 70 G HN 0.978 nan 8.290 nan 0.000 0.512 71 L N 0.135 121.344 121.223 -0.023 0.000 2.388 71 L HA 0.666 5.005 4.340 -0.002 0.000 0.267 71 L C -0.035 176.869 176.870 0.057 0.000 0.995 71 L CA -0.785 54.122 54.840 0.112 0.000 0.864 71 L CB 1.336 43.515 42.059 0.200 0.000 1.216 71 L HN 0.900 nan 8.230 nan 0.000 0.430 72 L N 5.372 126.628 121.223 0.054 0.000 2.565 72 L HA 0.411 4.750 4.340 -0.002 0.000 0.275 72 L C 0.344 177.285 176.870 0.118 0.000 1.137 72 L CA 0.805 55.701 54.840 0.094 0.000 0.915 72 L CB -0.075 42.093 42.059 0.182 0.000 1.232 72 L HN 0.822 nan 8.230 nan 0.000 0.473 73 T N 1.644 116.271 114.554 0.122 0.000 2.858 73 T HA 0.373 4.722 4.350 -0.002 0.000 0.285 73 T C 1.047 175.882 174.700 0.225 0.000 1.052 73 T CA -0.945 61.238 62.100 0.139 0.000 1.009 73 T CB 1.003 69.924 68.868 0.088 0.000 1.241 73 T HN 0.375 nan 8.240 nan 0.000 0.542 74 M N 0.522 120.243 119.600 0.203 0.000 2.296 74 M HA 0.130 4.609 4.480 -0.002 0.000 0.265 74 M C 2.578 179.026 176.300 0.246 0.000 1.064 74 M CA 1.408 56.873 55.300 0.275 0.000 1.109 74 M CB -2.047 30.619 32.600 0.111 0.000 1.396 74 M HN 0.933 nan 8.290 nan 0.000 0.430 75 A N 0.278 123.182 122.820 0.140 0.000 2.076 75 A HA -0.195 4.124 4.320 -0.002 0.000 0.220 75 A C 1.744 179.376 177.584 0.080 0.000 1.160 75 A CA 2.047 54.142 52.037 0.098 0.000 0.653 75 A CB -0.912 18.129 19.000 0.069 0.000 0.801 75 A HN 0.465 nan 8.150 nan 0.000 0.455 76 D N -0.616 119.811 120.400 0.045 0.000 2.084 76 D HA -0.140 4.499 4.640 -0.002 0.000 0.194 76 D C 1.412 177.651 176.300 -0.103 0.000 0.990 76 D CA 1.635 55.579 54.000 -0.094 0.000 0.826 76 D CB -0.389 40.242 40.800 -0.281 0.000 0.971 76 D HN 0.543 nan 8.370 nan 0.000 0.453 77 F N 0.337 120.344 119.950 0.095 0.000 2.234 77 F HA -0.086 4.440 4.527 -0.002 0.000 0.299 77 F C 2.299 178.160 175.800 0.101 0.000 1.087 77 F CA 0.383 58.452 58.000 0.115 0.000 1.340 77 F CB -0.555 38.517 39.000 0.120 0.000 1.031 77 F HN -0.114 nan 8.300 nan 0.000 0.500 78 V N -0.086 119.973 119.914 0.242 0.000 2.453 78 V HA -0.231 3.888 4.120 -0.002 0.000 0.247 78 V C 2.129 178.256 176.094 0.055 0.000 1.048 78 V CA 1.632 64.017 62.300 0.141 0.000 1.049 78 V CB -0.645 31.241 31.823 0.104 0.000 0.672 78 V HN 0.319 nan 8.190 nan 0.000 0.457 79 N N 0.201 118.923 118.700 0.036 0.000 2.120 79 N HA -0.128 4.611 4.740 -0.002 0.000 0.188 79 N C 1.847 177.321 175.510 -0.059 0.000 1.024 79 N CA 1.488 54.506 53.050 -0.053 0.000 0.852 79 N CB -0.395 38.131 38.487 0.065 0.000 1.003 79 N HN 0.393 nan 8.380 nan 0.000 0.424 80 V N 1.604 121.598 119.914 0.133 0.000 2.323 80 V HA -0.060 4.060 4.120 -0.002 0.000 0.244 80 V C 2.014 178.298 176.094 0.316 0.000 1.041 80 V CA 0.952 63.426 62.300 0.290 0.000 1.025 80 V CB -0.253 31.719 31.823 0.248 0.000 0.656 80 V HN 0.166 nan 8.190 nan 0.000 0.451 81 I N 0.385 121.101 120.570 0.244 0.000 2.530 81 I HA -0.238 3.931 4.170 -0.002 0.000 0.257 81 I C 2.540 178.833 176.117 0.294 0.000 1.179 81 I CA 1.839 63.309 61.300 0.283 0.000 1.440 81 I CB -0.544 37.624 38.000 0.280 0.000 1.087 81 I HN 0.349 nan 8.210 nan 0.000 0.440 82 K N 1.113 121.570 120.400 0.095 0.000 2.062 82 K HA -0.163 4.156 4.320 -0.002 0.000 0.205 82 K C 2.077 178.707 176.600 0.049 0.000 1.051 82 K CA 1.520 57.791 56.287 -0.026 0.000 0.941 82 K CB -0.140 32.183 32.500 -0.295 0.000 0.719 82 K HN 0.318 nan 8.250 nan 0.000 0.440 83 Y N -0.604 119.846 120.300 0.250 0.000 2.337 83 Y HA -0.153 4.396 4.550 -0.002 0.000 0.293 83 Y C 2.038 178.034 175.900 0.160 0.000 1.123 83 Y CA 0.855 59.056 58.100 0.170 0.000 1.201 83 Y CB -0.174 38.346 38.460 0.100 0.000 1.011 83 Y HN 0.059 nan 8.280 nan 0.000 0.545 84 Y N -1.758 118.681 120.300 0.230 0.000 2.092 84 Y HA -0.313 4.235 4.550 -0.003 0.000 0.282 84 Y C 2.223 178.155 175.900 0.054 0.000 1.126 84 Y CA 1.515 59.684 58.100 0.116 0.000 1.111 84 Y CB -0.974 37.518 38.460 0.053 0.000 0.987 84 Y HN -0.006 nan 8.280 nan 0.000 0.489 85 Y N 0.271 120.688 120.300 0.195 0.000 2.096 85 Y HA -0.409 4.141 4.550 -0.001 0.000 0.278 85 Y C 2.771 178.694 175.900 0.040 0.000 1.192 85 Y CA 2.214 60.338 58.100 0.040 0.000 1.143 85 Y CB -0.566 37.883 38.460 -0.019 0.000 0.963 85 Y HN 0.237 nan 8.280 nan 0.000 0.505 86 Q N -0.461 119.484 119.800 0.242 0.000 2.119 86 Q HA -0.125 4.214 4.340 -0.002 0.000 0.201 86 Q C 0.893 176.961 176.000 0.113 0.000 0.972 86 Q CA 1.586 57.490 55.803 0.169 0.000 0.847 86 Q CB 0.025 28.879 28.738 0.193 0.000 0.903 86 Q HN 0.451 nan 8.270 nan 0.000 0.433 87 S N -1.247 114.513 115.700 0.101 0.000 2.941 87 S HA 0.338 4.807 4.470 -0.002 0.000 0.248 87 S C -0.648 173.947 174.600 -0.009 0.000 0.962 87 S CA -0.637 57.584 58.200 0.035 0.000 1.092 87 S CB 1.084 64.302 63.200 0.030 0.000 1.113 87 S HN 0.053 nan 8.310 nan 0.000 0.512 88 S N 0.175 115.873 115.700 -0.002 0.000 2.557 88 S HA 0.562 5.031 4.470 -0.002 0.000 0.291 88 S C 0.596 175.135 174.600 -0.100 0.000 1.116 88 S CA -0.478 57.727 58.200 0.007 0.000 0.992 88 S CB 1.711 64.971 63.200 0.100 0.000 1.028 88 S HN 0.296 nan 8.310 nan 0.000 0.484 89 S N 3.152 118.677 115.700 -0.291 0.000 2.561 89 S HA 0.210 4.679 4.470 -0.002 0.000 0.225 89 S C -0.331 173.837 174.600 -0.720 0.000 0.977 89 S CA 0.420 58.258 58.200 -0.602 0.000 0.926 89 S CB -0.294 62.376 63.200 -0.884 0.000 0.769 89 S HN 0.643 nan 8.310 nan 0.000 0.533 90 F N 1.091 121.015 119.950 -0.043 0.000 2.403 90 F HA 0.396 4.924 4.527 0.001 0.000 0.355 90 F C -2.140 173.615 175.800 -0.075 0.000 1.119 90 F CA -2.453 55.520 58.000 -0.045 0.000 1.007 90 F CB 1.120 40.106 39.000 -0.023 0.000 1.194 90 F HN -0.127 nan 8.300 nan 0.000 0.443 91 P HA -0.092 nan 4.420 nan 0.000 0.231 91 P C 0.575 177.835 177.300 -0.067 0.000 1.158 91 P CA 1.078 64.115 63.100 -0.105 0.000 0.763 91 P CB 0.303 31.952 31.700 -0.085 0.000 0.805 92 E N -1.484 118.724 120.200 0.013 0.000 2.526 92 E HA 0.231 4.580 4.350 -0.002 0.000 0.208 92 E C 1.662 178.250 176.600 -0.020 0.000 0.997 92 E CA 0.111 56.507 56.400 -0.007 0.000 0.961 92 E CB -0.158 29.546 29.700 0.007 0.000 1.030 92 E HN 0.135 nan 8.360 nan 0.000 0.483 93 A N 2.214 125.064 122.820 0.050 0.000 1.940 93 A HA -0.183 4.136 4.320 -0.002 0.000 0.219 93 A C 2.312 179.884 177.584 -0.021 0.000 1.176 93 A CA 1.359 53.462 52.037 0.110 0.000 0.631 93 A CB -0.963 18.219 19.000 0.303 0.000 0.814 93 A HN 0.314 nan 8.150 nan 0.000 0.446 94 I N -0.756 119.642 120.570 -0.288 0.000 2.285 94 I HA -0.347 3.822 4.170 -0.002 0.000 0.253 94 I C 2.491 178.275 176.117 -0.555 0.000 1.104 94 I CA 1.429 62.310 61.300 -0.698 0.000 1.372 94 I CB -1.108 36.615 38.000 -0.463 0.000 1.057 94 I HN 0.258 nan 8.210 nan 0.000 0.431 95 A N 1.229 123.853 122.820 -0.326 0.000 1.881 95 A HA -0.346 3.973 4.320 -0.002 0.000 0.219 95 A C 2.382 179.783 177.584 -0.304 0.000 1.215 95 A CA 2.439 54.306 52.037 -0.282 0.000 0.648 95 A CB -0.935 17.985 19.000 -0.133 0.000 0.832 95 A HN 0.546 nan 8.150 nan 0.000 0.455 96 E N 0.046 120.110 120.200 -0.226 0.000 2.253 96 E HA -0.243 4.106 4.350 -0.002 0.000 0.202 96 E C 1.822 178.250 176.600 -0.287 0.000 1.014 96 E CA 1.659 57.907 56.400 -0.254 0.000 0.823 96 E CB -0.479 29.072 29.700 -0.248 0.000 0.736 96 E HN 0.863 nan 8.360 nan 0.000 0.478 97 I N -1.881 118.579 120.570 -0.184 0.000 2.756 97 I HA -0.147 4.022 4.170 -0.002 0.000 0.262 97 I C 1.621 177.812 176.117 0.124 0.000 1.225 97 I CA 1.313 62.683 61.300 0.116 0.000 1.472 97 I CB -0.104 37.971 38.000 0.126 0.000 1.094 97 I HN -0.229 nan 8.210 nan 0.000 0.454 98 D N 1.700 122.077 120.400 -0.039 0.000 2.144 98 D HA -0.129 4.510 4.640 -0.002 0.000 0.200 98 D C 2.115 178.467 176.300 0.087 0.000 0.978 98 D CA 0.985 55.035 54.000 0.083 0.000 0.833 98 D CB -0.038 40.804 40.800 0.070 0.000 0.961 98 D HN 0.291 nan 8.370 nan 0.000 0.470 99 K N -0.338 120.059 120.400 -0.006 0.000 2.057 99 K HA -0.057 4.263 4.320 -0.002 0.000 0.206 99 K C 0.605 177.363 176.600 0.263 0.000 1.050 99 K CA 0.110 56.405 56.287 0.014 0.000 0.935 99 K CB -0.368 32.063 32.500 -0.114 0.000 0.715 99 K HN 0.218 nan 8.250 nan 0.000 0.439 100 F N 1.861 121.915 119.950 0.172 0.000 2.646 100 F HA -0.144 4.383 4.527 -0.001 0.000 0.363 100 F C 1.271 177.193 175.800 0.203 0.000 1.143 100 F CA -0.195 57.899 58.000 0.157 0.000 1.356 100 F CB 0.387 39.444 39.000 0.095 0.000 1.055 100 F HN -0.025 nan 8.300 nan 0.000 0.606 101 R N 1.676 122.366 120.500 0.316 0.000 2.546 101 R HA 0.235 4.574 4.340 -0.002 0.000 0.266 101 R C 0.828 177.165 176.300 0.061 0.000 1.086 101 R CA -0.690 55.458 56.100 0.081 0.000 1.160 101 R CB 0.280 30.500 30.300 -0.134 0.000 1.138 101 R HN 0.482 nan 8.270 nan 0.000 0.567 102 L N 0.978 122.222 121.223 0.034 0.000 1.989 102 L HA -0.179 4.160 4.340 -0.002 0.000 0.211 102 L C 2.000 178.831 176.870 -0.065 0.000 1.071 102 L CA 1.473 56.318 54.840 0.008 0.000 0.749 102 L CB -0.857 41.237 42.059 0.058 0.000 0.890 102 L HN 0.580 nan 8.230 nan 0.000 0.431 103 L N -0.295 120.888 121.223 -0.067 0.000 2.034 103 L HA -0.221 4.118 4.340 -0.002 0.000 0.217 103 L C 2.331 179.117 176.870 -0.139 0.000 1.077 103 L CA 2.362 57.144 54.840 -0.097 0.000 0.769 103 L CB -1.391 40.617 42.059 -0.085 0.000 0.890 103 L HN 0.327 nan 8.230 nan 0.000 0.435 104 G N -0.995 107.718 108.800 -0.145 0.000 2.421 104 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.216 104 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.216 104 G C 1.594 176.142 174.900 -0.586 0.000 1.171 104 G CA 0.878 45.795 45.100 -0.304 0.000 0.775 104 G HN 0.424 nan 8.290 nan 0.000 0.543 105 L N 0.510 121.437 121.223 -0.494 0.000 2.079 105 L HA -0.019 4.320 4.340 -0.002 0.000 0.210 105 L C 2.865 179.557 176.870 -0.296 0.000 1.081 105 L CA 1.743 56.323 54.840 -0.433 0.000 0.752 105 L CB -0.312 41.614 42.059 -0.223 0.000 0.896 105 L HN 0.139 nan 8.230 nan 0.000 0.433 106 R N -0.842 119.522 120.500 -0.226 0.000 2.090 106 R HA -0.091 4.248 4.340 -0.002 0.000 0.228 106 R C 2.126 178.336 176.300 -0.150 0.000 1.110 106 R CA 1.349 57.351 56.100 -0.163 0.000 0.973 106 R CB -0.187 30.031 30.300 -0.136 0.000 0.869 106 R HN 0.470 nan 8.270 nan 0.000 0.440 107 E N 0.098 120.193 120.200 -0.175 0.000 2.208 107 E HA -0.091 4.258 4.350 -0.002 0.000 0.193 107 E C 1.883 178.392 176.600 -0.152 0.000 0.988 107 E CA 0.526 56.840 56.400 -0.145 0.000 0.828 107 E CB 0.258 29.883 29.700 -0.125 0.000 0.763 107 E HN 0.050 nan 8.360 nan 0.000 0.478 108 V N 1.192 120.974 119.914 -0.219 0.000 2.233 108 V HA -0.308 3.811 4.120 -0.002 0.000 0.247 108 V C 2.083 178.114 176.094 -0.105 0.000 1.050 108 V CA 2.023 64.218 62.300 -0.175 0.000 1.010 108 V CB -0.442 31.232 31.823 -0.249 0.000 0.637 108 V HN 0.264 nan 8.190 nan 0.000 0.444 109 E N -0.380 119.768 120.200 -0.086 0.000 2.070 109 E HA -0.310 4.039 4.350 -0.002 0.000 0.197 109 E C 2.436 179.007 176.600 -0.049 0.000 1.004 109 E CA 1.751 58.133 56.400 -0.029 0.000 0.805 109 E CB -0.191 29.494 29.700 -0.026 0.000 0.744 109 E HN 0.368 nan 8.360 nan 0.000 0.451 110 R N 0.777 121.236 120.500 -0.068 0.000 2.152 110 R HA -0.110 4.229 4.340 -0.002 0.000 0.232 110 R C 2.131 178.386 176.300 -0.074 0.000 1.117 110 R CA 1.121 57.184 56.100 -0.062 0.000 0.981 110 R CB 0.065 30.327 30.300 -0.064 0.000 0.870 110 R HN -0.054 nan 8.270 nan 0.000 0.451 111 K N 0.085 120.429 120.400 -0.094 0.000 2.217 111 K HA -0.073 4.246 4.320 -0.002 0.000 0.202 111 K C 1.202 177.715 176.600 -0.146 0.000 1.051 111 K CA 1.170 57.394 56.287 -0.105 0.000 0.952 111 K CB 0.186 32.624 32.500 -0.104 0.000 0.736 111 K HN 0.225 nan 8.250 nan 0.000 0.453 112 I N -1.365 119.086 120.570 -0.199 0.000 3.941 112 I HA 0.197 4.366 4.170 -0.002 0.000 0.321 112 I C 0.845 176.840 176.117 -0.204 0.000 1.284 112 I CA 0.321 61.421 61.300 -0.334 0.000 1.226 112 I CB 1.064 38.584 38.000 -0.801 0.000 1.045 112 I HN 0.195 nan 8.210 nan 0.000 0.420 113 G N 1.549 110.293 108.800 -0.093 0.000 2.165 113 G HA2 -0.225 3.735 3.960 -0.002 0.000 0.226 113 G HA3 -0.225 3.735 3.960 -0.002 0.000 0.226 113 G C 0.917 175.843 174.900 0.044 0.000 1.035 113 G CA 0.285 45.373 45.100 -0.021 0.000 0.744 113 G HN 0.448 nan 8.290 nan 0.000 0.501 114 A N -0.055 122.811 122.820 0.077 0.000 1.825 114 A HA 0.427 4.747 4.320 -0.002 0.000 0.214 114 A C 1.682 179.308 177.584 0.071 0.000 1.206 114 A CA 1.592 53.705 52.037 0.126 0.000 0.609 114 A CB -0.233 18.863 19.000 0.160 0.000 0.851 114 A HN 1.708 nan 8.150 nan 0.000 0.445 115 I N -0.749 119.845 120.570 0.041 0.000 2.662 115 I HA 0.453 4.622 4.170 -0.002 0.000 0.291 115 I C -2.660 173.470 176.117 0.022 0.000 1.046 115 I CA -2.289 59.028 61.300 0.029 0.000 1.361 115 I CB 0.471 38.477 38.000 0.011 0.000 1.429 115 I HN 0.103 nan 8.210 nan 0.000 0.558 116 P HA 0.439 nan 4.420 nan 0.000 0.284 116 P C -2.304 175.005 177.300 0.016 0.000 1.292 116 P CA -1.185 61.930 63.100 0.024 0.000 0.800 116 P CB -0.233 31.488 31.700 0.036 0.000 1.188 117 P HA -0.134 nan 4.420 nan 0.000 0.215 117 P C 0.501 177.817 177.300 0.027 0.000 1.157 117 P CA 1.359 64.465 63.100 0.010 0.000 0.868 117 P CB -0.114 31.593 31.700 0.011 0.000 0.788 118 E N 1.588 121.815 120.200 0.045 0.000 2.480 118 E HA 0.051 4.400 4.350 -0.002 0.000 0.258 118 E C -0.463 176.193 176.600 0.093 0.000 0.984 118 E CA 0.237 56.682 56.400 0.075 0.000 0.930 118 E CB -0.273 29.473 29.700 0.076 0.000 0.936 118 E HN 0.148 nan 8.360 nan 0.000 0.466 119 T N 3.660 118.293 114.554 0.133 0.000 2.758 119 T HA 0.496 4.845 4.350 -0.002 0.000 0.285 119 T C 0.622 175.499 174.700 0.296 0.000 0.981 119 T CA -0.903 61.309 62.100 0.187 0.000 0.965 119 T CB 0.031 69.002 68.868 0.172 0.000 0.927 119 T HN 0.484 nan 8.240 nan 0.000 0.448 120 I N 1.844 122.570 120.570 0.259 0.000 2.441 120 I HA 0.733 4.902 4.170 -0.002 0.000 0.287 120 I C -0.743 175.549 176.117 0.292 0.000 1.049 120 I CA -1.094 60.344 61.300 0.231 0.000 1.381 120 I CB 0.280 38.353 38.000 0.121 0.000 1.409 120 I HN 0.814 nan 8.210 nan 0.000 0.523 121 Y N 4.694 125.029 120.300 0.058 0.000 2.521 121 Y HA 0.736 5.285 4.550 -0.001 0.000 0.332 121 Y C -1.404 174.510 175.900 0.024 0.000 1.121 121 Y CA -1.494 56.609 58.100 0.004 0.000 1.037 121 Y CB 0.739 39.189 38.460 -0.018 0.000 1.330 121 Y HN 0.590 nan 8.280 nan 0.000 0.452 122 V N -0.052 119.823 119.914 -0.066 0.000 2.864 122 V HA 0.606 4.725 4.120 -0.002 0.000 0.314 122 V C -0.767 175.349 176.094 0.035 0.000 1.073 122 V CA -0.931 61.320 62.300 -0.082 0.000 0.956 122 V CB 1.655 33.459 31.823 -0.032 0.000 1.023 122 V HN 1.135 nan 8.190 nan 0.000 0.435 123 H N 4.097 123.119 119.070 -0.080 0.000 2.610 123 H HA 0.440 4.995 4.556 -0.002 0.000 0.336 123 H C -2.090 173.102 175.328 -0.227 0.000 1.087 123 H CA -1.236 54.666 56.048 -0.243 0.000 1.405 123 H CB 2.029 31.387 29.762 -0.674 0.000 1.460 123 H HN 0.466 nan 8.280 nan 0.000 0.538 124 P HA -0.183 nan 4.420 nan 0.000 0.218 124 P C 0.896 178.059 177.300 -0.229 0.000 1.148 124 P CA 1.289 64.193 63.100 -0.327 0.000 0.822 124 P CB 0.240 31.765 31.700 -0.292 0.000 0.784 125 M N -2.249 117.140 119.600 -0.352 0.000 2.561 125 M HA 0.062 4.541 4.480 -0.002 0.000 0.238 125 M C 0.661 177.045 176.300 0.139 0.000 1.131 125 M CA 0.245 55.512 55.300 -0.055 0.000 1.046 125 M CB -1.674 30.920 32.600 -0.010 0.000 1.532 125 M HN 0.154 nan 8.290 nan 0.000 0.497 126 H N -0.423 118.728 119.070 0.135 0.000 2.544 126 H HA 0.197 4.752 4.556 -0.002 0.000 0.365 126 H C 0.466 175.791 175.328 -0.004 0.000 1.268 126 H CA -0.570 55.514 56.048 0.059 0.000 1.400 126 H CB 0.870 30.665 29.762 0.055 0.000 1.538 126 H HN 0.068 nan 8.280 nan 0.000 0.597 127 S N 0.752 116.517 115.700 0.109 0.000 2.558 127 S HA -0.089 4.380 4.470 -0.002 0.000 0.288 127 S C 1.320 175.917 174.600 -0.006 0.000 1.318 127 S CA -0.621 57.587 58.200 0.013 0.000 1.056 127 S CB 0.337 63.521 63.200 -0.027 0.000 0.853 127 S HN 0.475 nan 8.310 nan 0.000 0.505 128 L N 5.960 127.154 121.223 -0.048 0.000 2.127 128 L HA -0.057 4.282 4.340 -0.002 0.000 0.211 128 L C 2.208 179.051 176.870 -0.045 0.000 1.089 128 L CA 1.786 56.584 54.840 -0.070 0.000 0.757 128 L CB -0.747 41.247 42.059 -0.109 0.000 0.899 128 L HN 0.789 nan 8.230 nan 0.000 0.434 129 M N -0.618 118.958 119.600 -0.041 0.000 2.089 129 M HA -0.297 4.182 4.480 -0.002 0.000 0.257 129 M C 1.898 178.166 176.300 -0.053 0.000 1.071 129 M CA 1.999 57.270 55.300 -0.048 0.000 1.096 129 M CB -1.066 31.500 32.600 -0.057 0.000 1.330 129 M HN 0.337 nan 8.290 nan 0.000 0.403 130 D N 0.055 120.428 120.400 -0.044 0.000 2.177 130 D HA -0.176 4.463 4.640 -0.002 0.000 0.189 130 D C 1.843 178.120 176.300 -0.039 0.000 1.002 130 D CA 2.405 56.379 54.000 -0.042 0.000 0.845 130 D CB -0.161 40.630 40.800 -0.015 0.000 0.960 130 D HN 0.439 nan 8.370 nan 0.000 0.447 131 A N -0.438 122.364 122.820 -0.031 0.000 2.019 131 A HA -0.182 4.137 4.320 -0.002 0.000 0.219 131 A C 2.405 179.974 177.584 -0.025 0.000 1.164 131 A CA 1.451 53.470 52.037 -0.030 0.000 0.644 131 A CB -0.786 18.191 19.000 -0.038 0.000 0.805 131 A HN 0.446 nan 8.150 nan 0.000 0.449 132 C N -0.942 118.339 119.300 -0.030 0.000 2.489 132 C HA 0.006 4.465 4.460 -0.002 0.000 0.279 132 C C 2.473 177.446 174.990 -0.029 0.000 1.266 132 C CA 0.865 59.868 59.018 -0.026 0.000 1.707 132 C CB -1.543 26.175 27.740 -0.036 0.000 2.059 132 C HN 0.618 nan 8.230 nan 0.000 0.481 133 L N 1.335 122.526 121.223 -0.053 0.000 2.362 133 L HA -0.084 4.255 4.340 -0.002 0.000 0.219 133 L C 2.706 179.574 176.870 -0.004 0.000 1.134 133 L CA 1.114 55.929 54.840 -0.040 0.000 0.807 133 L CB -0.608 41.413 42.059 -0.064 0.000 0.927 133 L HN 0.369 nan 8.230 nan 0.000 0.447 134 A N -0.345 122.468 122.820 -0.012 0.000 1.898 134 A HA -0.097 4.222 4.320 -0.002 0.000 0.214 134 A C 2.278 179.873 177.584 0.018 0.000 1.183 134 A CA 1.124 53.158 52.037 -0.005 0.000 0.622 134 A CB -0.260 18.726 19.000 -0.022 0.000 0.824 134 A HN 0.319 nan 8.150 nan 0.000 0.444 135 M N -0.888 118.723 119.600 0.020 0.000 2.447 135 M HA -0.035 4.444 4.480 -0.002 0.000 0.264 135 M C 2.359 178.690 176.300 0.051 0.000 1.095 135 M CA 1.130 56.450 55.300 0.034 0.000 1.125 135 M CB -0.020 32.596 32.600 0.027 0.000 1.389 135 M HN 0.528 nan 8.290 nan 0.000 0.459 136 S N 0.898 116.636 115.700 0.063 0.000 2.357 136 S HA -0.090 4.379 4.470 -0.002 0.000 0.221 136 S C 1.799 176.460 174.600 0.101 0.000 1.031 136 S CA 1.217 59.480 58.200 0.105 0.000 0.982 136 S CB 0.089 63.383 63.200 0.158 0.000 0.853 136 S HN 0.381 nan 8.310 nan 0.000 0.458 137 K N 1.043 121.495 120.400 0.087 0.000 2.097 137 K HA -0.011 4.308 4.320 -0.002 0.000 0.205 137 K C 2.350 178.985 176.600 0.057 0.000 1.050 137 K CA 1.564 57.895 56.287 0.072 0.000 0.938 137 K CB -0.217 32.319 32.500 0.060 0.000 0.718 137 K HN 0.559 nan 8.250 nan 0.000 0.442 138 S N -0.023 115.710 115.700 0.054 0.000 2.528 138 S HA 0.086 4.555 4.470 -0.002 0.000 0.219 138 S C 0.956 175.588 174.600 0.053 0.000 0.985 138 S CA -0.050 58.181 58.200 0.052 0.000 0.914 138 S CB 0.345 63.577 63.200 0.054 0.000 0.776 138 S HN 0.146 nan 8.310 nan 0.000 0.526 139 R N 0.385 120.917 120.500 0.055 0.000 3.977 139 R HA -0.131 4.208 4.340 -0.002 0.000 0.428 139 R C 0.151 176.481 176.300 0.049 0.000 1.079 139 R CA 0.822 56.954 56.100 0.052 0.000 1.269 139 R CB -2.449 27.880 30.300 0.049 0.000 1.856 139 R HN 0.790 nan 8.270 nan 0.000 0.551 140 A N 0.429 123.279 122.820 0.050 0.000 2.401 140 A HA 0.449 4.768 4.320 -0.002 0.000 0.259 140 A C 1.120 178.730 177.584 0.043 0.000 1.103 140 A CA 0.186 52.253 52.037 0.050 0.000 0.789 140 A CB 0.317 19.351 19.000 0.058 0.000 1.035 140 A HN 0.325 nan 8.150 nan 0.000 0.491 141 R N 0.276 120.799 120.500 0.038 0.000 2.246 141 R HA 0.066 4.405 4.340 -0.002 0.000 0.199 141 R C -0.047 176.271 176.300 0.030 0.000 0.984 141 R CA 0.752 56.870 56.100 0.032 0.000 1.015 141 R CB 0.152 30.465 30.300 0.023 0.000 0.930 141 R HN 0.737 nan 8.270 nan 0.000 0.475 142 R N 0.070 120.590 120.500 0.033 0.000 2.628 142 R HA 0.435 4.774 4.340 -0.002 0.000 0.288 142 R C -1.300 175.022 176.300 0.035 0.000 0.980 142 R CA -0.616 55.501 56.100 0.028 0.000 0.891 142 R CB 2.397 32.714 30.300 0.029 0.000 1.188 142 R HN -0.037 nan 8.270 nan 0.000 0.450 143 I N 3.164 123.745 120.570 0.017 0.000 2.474 143 I HA 0.466 4.635 4.170 -0.002 0.000 0.294 143 I C -2.413 173.700 176.117 -0.008 0.000 1.005 143 I CA -2.702 58.611 61.300 0.021 0.000 1.113 143 I CB 2.584 40.590 38.000 0.010 0.000 1.289 143 I HN 0.390 nan 8.210 nan 0.000 0.436 144 P HA 0.231 nan 4.420 nan 0.000 0.275 144 P C -1.289 175.943 177.300 -0.114 0.000 1.228 144 P CA -0.084 62.947 63.100 -0.116 0.000 0.786 144 P CB 0.503 32.013 31.700 -0.318 0.000 0.927 145 L N 3.990 125.134 121.223 -0.131 0.000 2.280 145 L HA 0.528 4.867 4.340 -0.002 0.000 0.287 145 L C 0.011 176.805 176.870 -0.126 0.000 1.023 145 L CA -0.307 54.468 54.840 -0.110 0.000 0.819 145 L CB 0.468 42.463 42.059 -0.108 0.000 1.212 145 L HN 0.223 nan 8.230 nan 0.000 0.420 146 I N 2.179 122.701 120.570 -0.080 0.000 2.468 146 I HA 0.302 4.471 4.170 -0.002 0.000 0.285 146 I C -0.702 175.418 176.117 0.005 0.000 1.039 146 I CA -0.448 60.810 61.300 -0.069 0.000 1.074 146 I CB 2.094 40.011 38.000 -0.137 0.000 1.228 146 I HN 0.470 nan 8.210 nan 0.000 0.436 147 D N 4.799 125.182 120.400 -0.029 0.000 2.478 147 D HA 0.689 5.328 4.640 -0.002 0.000 0.263 147 D C -0.960 175.386 176.300 0.078 0.000 1.153 147 D CA -0.148 53.871 54.000 0.031 0.000 1.038 147 D CB 2.149 42.914 40.800 -0.058 0.000 1.120 147 D HN 0.246 nan 8.370 nan 0.000 0.564 148 V N -0.380 119.594 119.914 0.101 0.000 2.623 148 V HA 0.396 4.515 4.120 -0.002 0.000 0.304 148 V C -0.457 175.672 176.094 0.058 0.000 1.054 148 V CA -1.149 61.195 62.300 0.074 0.000 0.882 148 V CB 1.584 33.446 31.823 0.065 0.000 1.002 148 V HN 0.425 nan 8.190 nan 0.000 0.424 149 D N 3.636 124.070 120.400 0.057 0.000 2.434 149 D HA 0.229 4.868 4.640 -0.002 0.000 0.252 149 D C 1.363 177.686 176.300 0.038 0.000 1.185 149 D CA 1.279 55.306 54.000 0.045 0.000 0.886 149 D CB 1.833 42.667 40.800 0.056 0.000 1.148 149 D HN 0.827 nan 8.370 nan 0.000 0.483 150 G N 3.590 112.406 108.800 0.028 0.000 2.422 150 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.218 150 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.218 150 G C 1.273 176.185 174.900 0.019 0.000 1.140 150 G CA 0.344 45.457 45.100 0.021 0.000 0.775 150 G HN 0.549 nan 8.290 nan 0.000 0.545 151 E N -0.284 119.928 120.200 0.020 0.000 2.099 151 E HA -0.042 4.307 4.350 -0.002 0.000 0.191 151 E C 2.919 179.532 176.600 0.021 0.000 0.962 151 E CA 1.183 57.594 56.400 0.018 0.000 0.826 151 E CB 0.115 29.824 29.700 0.015 0.000 0.788 151 E HN 0.512 nan 8.360 nan 0.000 0.461 152 T N -2.261 112.310 114.554 0.029 0.000 2.851 152 T HA 0.075 4.424 4.350 -0.002 0.000 0.262 152 T C 1.613 176.333 174.700 0.033 0.000 1.043 152 T CA 0.748 62.869 62.100 0.035 0.000 1.140 152 T CB -0.008 68.891 68.868 0.052 0.000 0.872 152 T HN 0.286 nan 8.240 nan 0.000 0.446 153 G N 1.554 110.376 108.800 0.037 0.000 2.142 153 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.225 153 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.225 153 G C 0.074 175.000 174.900 0.044 0.000 1.015 153 G CA 0.153 45.273 45.100 0.032 0.000 0.716 153 G HN 1.288 nan 8.290 nan 0.000 0.508 154 S N -0.388 115.360 115.700 0.079 0.000 2.462 154 S HA 0.640 5.109 4.470 -0.002 0.000 0.294 154 S C 0.075 174.775 174.600 0.166 0.000 1.144 154 S CA -0.555 57.726 58.200 0.136 0.000 1.088 154 S CB 1.674 65.006 63.200 0.219 0.000 1.009 154 S HN 0.359 nan 8.310 nan 0.000 0.484 155 E N 2.810 123.124 120.200 0.190 0.000 2.351 155 E HA 0.045 4.394 4.350 -0.002 0.000 0.266 155 E C -0.348 176.408 176.600 0.259 0.000 1.031 155 E CA 0.230 56.742 56.400 0.185 0.000 0.911 155 E CB 0.498 30.299 29.700 0.169 0.000 0.986 155 E HN 0.681 nan 8.360 nan 0.000 0.446 156 M N 5.349 125.020 119.600 0.118 0.000 2.080 156 M HA 0.270 4.749 4.480 -0.002 0.000 0.350 156 M C -0.749 175.549 176.300 -0.004 0.000 1.173 156 M CA -0.642 54.682 55.300 0.041 0.000 1.052 156 M CB 0.452 33.056 32.600 0.007 0.000 1.577 156 M HN 0.571 nan 8.290 nan 0.000 0.455 157 I N 6.270 126.821 120.570 -0.031 0.000 2.337 157 I HA 0.204 4.374 4.170 -0.002 0.000 0.291 157 I C -0.171 175.919 176.117 -0.046 0.000 1.046 157 I CA -0.284 60.974 61.300 -0.070 0.000 1.324 157 I CB 1.140 39.104 38.000 -0.061 0.000 1.409 157 I HN 0.684 nan 8.210 nan 0.000 0.494 158 V N 5.357 125.256 119.914 -0.024 0.000 2.575 158 V HA 0.132 4.251 4.120 -0.002 0.000 0.242 158 V C 0.913 177.109 176.094 0.169 0.000 1.045 158 V CA 1.308 63.651 62.300 0.071 0.000 1.065 158 V CB -0.236 31.627 31.823 0.067 0.000 0.717 158 V HN 0.903 nan 8.190 nan 0.000 0.467 159 S N -1.931 113.783 115.700 0.023 0.000 2.669 159 S HA 0.487 4.957 4.470 -0.002 0.000 0.266 159 S C -2.004 172.538 174.600 -0.097 0.000 1.149 159 S CA -0.390 57.779 58.200 -0.051 0.000 0.842 159 S CB 1.767 64.799 63.200 -0.280 0.000 1.160 159 S HN -0.107 nan 8.310 nan 0.000 0.487 160 V N 2.418 122.266 119.914 -0.109 0.000 2.380 160 V HA 0.513 4.632 4.120 -0.002 0.000 0.286 160 V C -0.975 175.062 176.094 -0.095 0.000 1.015 160 V CA -0.554 61.697 62.300 -0.081 0.000 0.834 160 V CB 1.093 32.893 31.823 -0.037 0.000 1.009 160 V HN 0.770 nan 8.190 nan 0.000 0.428 161 L N 5.860 127.025 121.223 -0.097 0.000 2.360 161 L HA 0.411 4.750 4.340 -0.002 0.000 0.276 161 L C 1.038 177.881 176.870 -0.044 0.000 1.121 161 L CA 0.783 55.567 54.840 -0.093 0.000 0.845 161 L CB 1.360 43.354 42.059 -0.107 0.000 1.143 161 L HN 0.865 nan 8.230 nan 0.000 0.452 162 T N 0.138 114.678 114.554 -0.023 0.000 2.902 162 T HA 0.267 4.616 4.350 -0.002 0.000 0.280 162 T C 0.854 175.569 174.700 0.026 0.000 0.992 162 T CA -0.657 61.455 62.100 0.019 0.000 1.015 162 T CB 0.780 69.683 68.868 0.058 0.000 1.044 162 T HN 0.597 nan 8.240 nan 0.000 0.520 163 Q N -0.586 119.242 119.800 0.046 0.000 2.224 163 Q HA -0.060 4.279 4.340 -0.002 0.000 0.203 163 Q C 1.630 177.658 176.000 0.048 0.000 0.970 163 Q CA 1.045 56.870 55.803 0.038 0.000 0.865 163 Q CB -0.327 28.433 28.738 0.038 0.000 0.922 163 Q HN 0.846 nan 8.270 nan 0.000 0.445 164 Y N 1.285 121.558 120.300 -0.045 0.000 2.163 164 Y HA -0.173 4.376 4.550 -0.002 0.000 0.288 164 Y C 2.065 177.928 175.900 -0.062 0.000 1.136 164 Y CA 1.304 59.361 58.100 -0.072 0.000 1.147 164 Y CB 0.222 38.648 38.460 -0.058 0.000 0.987 164 Y HN -0.089 nan 8.280 nan 0.000 0.509 165 R N 0.326 120.735 120.500 -0.151 0.000 2.148 165 R HA -0.116 4.223 4.340 -0.002 0.000 0.227 165 R C 2.000 178.227 176.300 -0.122 0.000 1.103 165 R CA 1.334 57.309 56.100 -0.208 0.000 0.983 165 R CB -0.366 29.884 30.300 -0.084 0.000 0.874 165 R HN 0.470 nan 8.270 nan 0.000 0.451 166 I N 0.862 121.384 120.570 -0.080 0.000 2.163 166 I HA -0.240 3.929 4.170 -0.002 0.000 0.240 166 I C 2.460 178.602 176.117 0.041 0.000 1.081 166 I CA 1.337 62.638 61.300 0.001 0.000 1.353 166 I CB -1.005 36.994 38.000 -0.002 0.000 1.054 166 I HN 0.117 nan 8.210 nan 0.000 0.407 167 L N 0.531 121.701 121.223 -0.088 0.000 2.141 167 L HA -0.196 4.143 4.340 -0.002 0.000 0.209 167 L C 2.655 179.389 176.870 -0.227 0.000 1.094 167 L CA 1.161 55.901 54.840 -0.168 0.000 0.763 167 L CB -0.508 41.363 42.059 -0.313 0.000 0.908 167 L HN 0.210 nan 8.230 nan 0.000 0.437 168 K N 0.325 120.499 120.400 -0.376 0.000 2.026 168 K HA -0.226 4.094 4.320 -0.002 0.000 0.208 168 K C 1.968 178.501 176.600 -0.112 0.000 1.048 168 K CA 1.588 57.664 56.287 -0.351 0.000 0.929 168 K CB -0.446 31.727 32.500 -0.546 0.000 0.713 168 K HN 0.093 nan 8.250 nan 0.000 0.439 169 F N 1.288 121.147 119.950 -0.151 0.000 2.126 169 F HA -0.163 4.363 4.527 -0.001 0.000 0.299 169 F C 1.733 177.531 175.800 -0.004 0.000 1.096 169 F CA 1.821 59.794 58.000 -0.045 0.000 1.255 169 F CB -0.083 38.920 39.000 0.005 0.000 0.997 169 F HN 0.149 nan 8.300 nan 0.000 0.479 170 I N -1.747 118.892 120.570 0.115 0.000 2.716 170 I HA -0.049 4.120 4.170 -0.002 0.000 0.259 170 I C 2.271 178.314 176.117 -0.123 0.000 1.172 170 I CA 1.163 62.420 61.300 -0.072 0.000 1.478 170 I CB -0.948 37.100 38.000 0.080 0.000 1.104 170 I HN 0.195 nan 8.210 nan 0.000 0.439 171 S N 2.116 117.835 115.700 0.032 0.000 2.356 171 S HA -0.154 4.315 4.470 -0.002 0.000 0.223 171 S C 2.052 176.567 174.600 -0.142 0.000 1.032 171 S CA 1.374 59.592 58.200 0.030 0.000 1.005 171 S CB -0.671 62.563 63.200 0.056 0.000 0.867 171 S HN 0.500 nan 8.310 nan 0.000 0.449 172 M N 1.969 121.454 119.600 -0.191 0.000 2.077 172 M HA -0.036 4.443 4.480 -0.002 0.000 0.261 172 M C 2.136 178.272 176.300 -0.273 0.000 1.070 172 M CA 1.456 56.625 55.300 -0.219 0.000 1.125 172 M CB -0.689 31.784 32.600 -0.212 0.000 1.339 172 M HN 0.411 nan 8.290 nan 0.000 0.409 173 N N -0.042 118.413 118.700 -0.409 0.000 2.250 173 N HA -0.010 4.729 4.740 -0.002 0.000 0.181 173 N C 0.234 175.478 175.510 -0.444 0.000 1.017 173 N CA 0.650 53.448 53.050 -0.420 0.000 0.866 173 N CB -0.066 38.138 38.487 -0.471 0.000 0.985 173 N HN 0.320 nan 8.380 nan 0.000 0.429 174 C N 3.218 122.179 119.300 -0.566 0.000 2.345 174 C HA 0.132 4.591 4.460 -0.002 0.000 0.349 174 C C 1.773 176.580 174.990 -0.305 0.000 1.130 174 C CA -0.949 57.757 59.018 -0.519 0.000 1.574 174 C CB -0.863 26.517 27.740 -0.601 0.000 2.108 174 C HN 0.441 nan 8.230 nan 0.000 0.516 175 K N 1.251 121.518 120.400 -0.222 0.000 2.442 175 K HA -0.192 4.128 4.320 -0.002 0.000 0.200 175 K C 0.849 177.359 176.600 -0.151 0.000 1.045 175 K CA 1.824 58.021 56.287 -0.151 0.000 0.937 175 K CB -0.008 32.428 32.500 -0.105 0.000 0.757 175 K HN 0.626 nan 8.250 nan 0.000 0.474 176 E N 0.754 120.840 120.200 -0.190 0.000 2.478 176 E HA -0.055 4.294 4.350 -0.002 0.000 0.194 176 E C 1.535 178.002 176.600 -0.222 0.000 1.045 176 E CA 1.105 57.400 56.400 -0.175 0.000 0.868 176 E CB 0.006 29.609 29.700 -0.161 0.000 0.885 176 E HN 0.576 nan 8.360 nan 0.000 0.505 177 T N -1.029 113.351 114.554 -0.289 0.000 2.822 177 T HA -0.191 4.158 4.350 -0.002 0.000 0.270 177 T C 2.044 176.603 174.700 -0.234 0.000 1.064 177 T CA 1.046 62.916 62.100 -0.383 0.000 1.131 177 T CB -0.267 68.370 68.868 -0.384 0.000 0.858 177 T HN 0.195 nan 8.240 nan 0.000 0.483 178 A N 2.081 124.810 122.820 -0.150 0.000 1.930 178 A HA 0.142 4.461 4.320 -0.002 0.000 0.217 178 A C 2.162 179.695 177.584 -0.085 0.000 1.175 178 A CA 1.232 53.214 52.037 -0.092 0.000 0.627 178 A CB -0.594 18.365 19.000 -0.068 0.000 0.815 178 A HN 0.441 nan 8.150 nan 0.000 0.443 179 M N 0.163 119.703 119.600 -0.099 0.000 2.747 179 M HA 0.205 4.684 4.480 -0.002 0.000 0.221 179 M C -0.534 175.722 176.300 -0.074 0.000 1.107 179 M CA 0.544 55.798 55.300 -0.076 0.000 1.031 179 M CB -1.497 31.060 32.600 -0.072 0.000 1.727 179 M HN 0.216 nan 8.290 nan 0.000 0.517 180 L N -0.056 121.113 121.223 -0.090 0.000 2.313 180 L HA 0.419 4.758 4.340 -0.002 0.000 0.283 180 L C 0.918 177.762 176.870 -0.044 0.000 1.013 180 L CA -0.191 54.605 54.840 -0.074 0.000 0.816 180 L CB 1.616 43.600 42.059 -0.125 0.000 1.236 180 L HN 0.172 nan 8.230 nan 0.000 0.419 181 R N 1.804 122.288 120.500 -0.025 0.000 2.508 181 R HA 0.231 4.570 4.340 -0.002 0.000 0.420 181 R C -1.022 175.272 176.300 -0.009 0.000 0.866 181 R CA -0.176 55.916 56.100 -0.014 0.000 1.103 181 R CB 1.468 31.761 30.300 -0.013 0.000 1.657 181 R HN 0.336 nan 8.270 nan 0.000 0.562 182 V N 3.323 123.228 119.914 -0.014 0.000 2.432 182 V HA 0.238 4.357 4.120 -0.002 0.000 0.271 182 V C -2.110 173.973 176.094 -0.018 0.000 1.046 182 V CA -1.975 60.316 62.300 -0.015 0.000 0.945 182 V CB 1.196 33.009 31.823 -0.016 0.000 0.992 182 V HN -0.026 nan 8.190 nan 0.000 0.471 183 P HA -0.000 nan 4.420 nan 0.000 0.265 183 P C 0.711 178.007 177.300 -0.008 0.000 1.187 183 P CA -0.152 62.947 63.100 -0.002 0.000 0.766 183 P CB 0.493 32.189 31.700 -0.008 0.000 0.820 184 L N 3.076 124.318 121.223 0.030 0.000 2.127 184 L HA -0.198 4.141 4.340 -0.002 0.000 0.211 184 L C 2.092 178.957 176.870 -0.007 0.000 1.089 184 L CA 1.793 56.678 54.840 0.075 0.000 0.757 184 L CB -1.599 40.597 42.059 0.228 0.000 0.899 184 L HN 0.527 nan 8.230 nan 0.000 0.434 185 N N -0.762 117.886 118.700 -0.086 0.000 2.188 185 N HA -0.219 4.520 4.740 -0.002 0.000 0.184 185 N C 1.548 176.968 175.510 -0.151 0.000 1.018 185 N CA 0.862 53.780 53.050 -0.220 0.000 0.858 185 N CB -0.376 37.996 38.487 -0.193 0.000 0.989 185 N HN 0.518 nan 8.380 nan 0.000 0.426 186 Q N 0.519 120.270 119.800 -0.081 0.000 2.436 186 Q HA 0.079 4.418 4.340 -0.002 0.000 0.209 186 Q C 0.580 176.558 176.000 -0.036 0.000 0.965 186 Q CA 0.539 56.310 55.803 -0.053 0.000 0.910 186 Q CB -0.020 28.700 28.738 -0.030 0.000 0.980 186 Q HN 0.627 nan 8.270 nan 0.000 0.491 187 M N -1.682 117.891 119.600 -0.045 0.000 2.321 187 M HA 0.371 4.850 4.480 -0.002 0.000 0.315 187 M C -0.430 175.880 176.300 0.017 0.000 1.052 187 M CA -0.699 54.592 55.300 -0.016 0.000 0.936 187 M CB 1.903 34.439 32.600 -0.107 0.000 1.639 187 M HN -0.319 nan 8.290 nan 0.000 0.433 188 T N 5.367 119.976 114.554 0.091 0.000 2.855 188 T HA 0.575 4.924 4.350 -0.002 0.000 0.290 188 T C -0.792 174.047 174.700 0.232 0.000 0.941 188 T CA -0.190 61.985 62.100 0.124 0.000 1.030 188 T CB -1.134 67.792 68.868 0.096 0.000 0.935 188 T HN 0.642 nan 8.240 nan 0.000 0.564 189 I N 1.219 121.966 120.570 0.295 0.000 2.882 189 I HA 0.822 4.991 4.170 -0.002 0.000 0.298 189 I C 0.039 176.424 176.117 0.446 0.000 1.462 189 I CA -0.519 60.970 61.300 0.315 0.000 1.000 189 I CB 1.314 39.424 38.000 0.184 0.000 1.340 189 I HN 0.855 nan 8.210 nan 0.000 0.462 190 G N 2.091 111.015 108.800 0.207 0.000 2.758 190 G HA2 0.117 4.076 3.960 -0.002 0.000 0.686 190 G HA3 0.117 4.076 3.960 -0.002 0.000 0.686 190 G C -0.560 174.255 174.900 -0.142 0.000 1.389 190 G CA -0.433 44.627 45.100 -0.068 0.000 0.845 190 G HN 1.037 nan 8.290 nan 0.000 0.572 191 T N 0.319 114.670 114.554 -0.338 0.000 2.795 191 T HA 0.545 4.894 4.350 -0.002 0.000 0.282 191 T C 0.339 174.794 174.700 -0.409 0.000 0.980 191 T CA 0.276 62.269 62.100 -0.179 0.000 1.012 191 T CB 1.473 70.302 68.868 -0.065 0.000 0.936 191 T HN 0.609 nan 8.240 nan 0.000 0.457 192 W N 1.528 122.857 121.300 0.047 0.000 2.725 192 W HA 0.307 4.966 4.660 -0.001 0.000 0.336 192 W C 0.696 177.236 176.519 0.035 0.000 1.012 192 W CA -0.518 56.853 57.345 0.043 0.000 1.566 192 W CB 0.439 29.920 29.460 0.036 0.000 1.068 192 W HN 0.695 nan 8.180 nan 0.000 0.546 193 S N -0.589 115.237 115.700 0.210 0.000 2.546 193 S HA 0.419 4.888 4.470 -0.002 0.000 0.274 193 S C -0.205 174.446 174.600 0.085 0.000 1.121 193 S CA -0.769 57.513 58.200 0.136 0.000 0.887 193 S CB 1.284 64.563 63.200 0.131 0.000 1.094 193 S HN 0.165 nan 8.310 nan 0.000 0.474 194 N N 0.429 119.166 118.700 0.062 0.000 2.688 194 N HA -0.128 4.611 4.740 -0.002 0.000 0.258 194 N C -0.535 174.995 175.510 0.033 0.000 1.016 194 N CA 0.562 53.637 53.050 0.042 0.000 0.747 194 N CB -1.257 37.253 38.487 0.039 0.000 0.895 194 N HN 0.638 nan 8.380 nan 0.000 0.543 195 L N -0.162 121.078 121.223 0.028 0.000 2.452 195 L HA 0.410 4.749 4.340 -0.002 0.000 0.267 195 L C 0.993 177.867 176.870 0.006 0.000 1.188 195 L CA -0.359 54.489 54.840 0.014 0.000 0.821 195 L CB 0.583 42.644 42.059 0.004 0.000 1.102 195 L HN 0.280 nan 8.230 nan 0.000 0.470 196 A N 1.728 124.551 122.820 0.005 0.000 2.256 196 A HA 0.595 4.914 4.320 -0.002 0.000 0.317 196 A C -0.053 177.519 177.584 -0.020 0.000 1.318 196 A CA -0.376 51.659 52.037 -0.004 0.000 0.894 196 A CB 0.544 19.548 19.000 0.006 0.000 1.165 196 A HN 0.707 nan 8.150 nan 0.000 0.525 197 T N -0.254 114.278 114.554 -0.037 0.000 2.886 197 T HA 0.802 5.151 4.350 -0.002 0.000 0.292 197 T C -0.319 174.340 174.700 -0.067 0.000 1.012 197 T CA -0.015 62.049 62.100 -0.061 0.000 0.982 197 T CB 1.642 70.465 68.868 -0.076 0.000 1.018 197 T HN 1.484 nan 8.240 nan 0.000 0.451 198 A N 2.185 124.957 122.820 -0.081 0.000 2.313 198 A HA 0.939 5.258 4.320 -0.002 0.000 0.323 198 A C 0.423 177.952 177.584 -0.091 0.000 1.133 198 A CA -0.571 51.408 52.037 -0.095 0.000 0.847 198 A CB 1.340 20.263 19.000 -0.128 0.000 1.308 198 A HN 1.561 nan 8.150 nan 0.000 0.475 199 S N 0.157 115.801 115.700 -0.094 0.000 2.722 199 S HA 0.436 4.906 4.470 -0.002 0.000 0.292 199 S C 0.984 175.529 174.600 -0.091 0.000 1.135 199 S CA -0.588 57.564 58.200 -0.081 0.000 1.003 199 S CB 0.705 63.863 63.200 -0.070 0.000 1.067 199 S HN 0.527 nan 8.310 nan 0.000 0.546 200 M N 0.724 120.280 119.600 -0.072 0.000 2.267 200 M HA -0.059 4.420 4.480 -0.002 0.000 0.263 200 M C 1.356 177.606 176.300 -0.083 0.000 1.063 200 M CA 1.545 56.804 55.300 -0.069 0.000 1.090 200 M CB -1.728 30.842 32.600 -0.050 0.000 1.392 200 M HN 0.769 nan 8.290 nan 0.000 0.422 201 E N -0.426 119.725 120.200 -0.081 0.000 2.481 201 E HA 0.018 4.367 4.350 -0.002 0.000 0.195 201 E C 0.214 176.743 176.600 -0.117 0.000 1.047 201 E CA 0.144 56.494 56.400 -0.083 0.000 0.867 201 E CB -0.068 29.595 29.700 -0.062 0.000 0.858 201 E HN 0.349 nan 8.360 nan 0.000 0.513 202 T N 2.323 116.787 114.554 -0.149 0.000 2.916 202 T HA 0.067 4.416 4.350 -0.002 0.000 0.303 202 T C 0.315 174.841 174.700 -0.290 0.000 1.025 202 T CA -0.346 61.628 62.100 -0.211 0.000 1.142 202 T CB 0.600 69.336 68.868 -0.219 0.000 0.947 202 T HN -0.144 nan 8.240 nan 0.000 0.544 203 K N 2.732 122.892 120.400 -0.400 0.000 2.382 203 K HA 0.122 4.441 4.320 -0.002 0.000 0.275 203 K C 1.403 177.622 176.600 -0.635 0.000 1.009 203 K CA -0.253 55.699 56.287 -0.557 0.000 0.970 203 K CB 0.702 32.630 32.500 -0.954 0.000 0.934 203 K HN 0.320 nan 8.250 nan 0.000 0.479 204 V N 2.577 122.208 119.914 -0.472 0.000 2.380 204 V HA -0.302 3.818 4.120 -0.002 0.000 0.251 204 V C 2.006 177.853 176.094 -0.412 0.000 1.063 204 V CA 1.988 64.011 62.300 -0.462 0.000 1.055 204 V CB -1.034 30.647 31.823 -0.237 0.000 0.657 204 V HN 0.816 nan 8.190 nan 0.000 0.455 205 Y N -0.201 119.895 120.300 -0.341 0.000 2.439 205 Y HA -0.047 4.502 4.550 -0.001 0.000 0.292 205 Y C 2.016 177.686 175.900 -0.384 0.000 1.130 205 Y CA 1.110 58.899 58.100 -0.518 0.000 1.254 205 Y CB -0.683 37.069 38.460 -1.179 0.000 1.000 205 Y HN 0.206 nan 8.280 nan 0.000 0.554 206 D N 0.765 120.801 120.400 -0.607 0.000 2.162 206 D HA -0.152 4.487 4.640 -0.002 0.000 0.203 206 D C 2.431 178.595 176.300 -0.227 0.000 0.967 206 D CA 1.514 55.312 54.000 -0.336 0.000 0.840 206 D CB -0.278 40.283 40.800 -0.398 0.000 0.972 206 D HN 0.405 nan 8.370 nan 0.000 0.482 207 V N 1.883 121.623 119.914 -0.288 0.000 2.358 207 V HA -0.202 3.917 4.120 -0.002 0.000 0.246 207 V C 2.387 178.421 176.094 -0.099 0.000 1.047 207 V CA 1.443 63.621 62.300 -0.202 0.000 1.035 207 V CB -0.544 31.104 31.823 -0.292 0.000 0.658 207 V HN 0.238 nan 8.190 nan 0.000 0.452 208 I N -0.663 119.848 120.570 -0.099 0.000 2.264 208 I HA -0.200 3.969 4.170 -0.002 0.000 0.248 208 I C 2.493 178.596 176.117 -0.024 0.000 1.111 208 I CA 2.451 63.744 61.300 -0.012 0.000 1.382 208 I CB -0.981 37.030 38.000 0.017 0.000 1.060 208 I HN 0.316 nan 8.210 nan 0.000 0.418 209 K N 1.212 121.584 120.400 -0.047 0.000 2.001 209 K HA -0.225 4.094 4.320 -0.002 0.000 0.214 209 K C 2.230 178.816 176.600 -0.023 0.000 1.050 209 K CA 2.533 58.801 56.287 -0.031 0.000 0.934 209 K CB -0.257 32.236 32.500 -0.012 0.000 0.718 209 K HN 0.380 nan 8.250 nan 0.000 0.443 210 M N 0.741 120.325 119.600 -0.026 0.000 2.149 210 M HA -0.213 4.266 4.480 -0.002 0.000 0.261 210 M C 2.166 178.471 176.300 0.007 0.000 1.064 210 M CA 1.445 56.738 55.300 -0.011 0.000 1.102 210 M CB -0.268 32.320 32.600 -0.020 0.000 1.369 210 M HN 0.192 nan 8.290 nan 0.000 0.408 211 L N -0.388 120.844 121.223 0.014 0.000 1.961 211 L HA -0.174 4.165 4.340 -0.002 0.000 0.210 211 L C 2.854 179.737 176.870 0.021 0.000 1.072 211 L CA 1.385 56.245 54.840 0.032 0.000 0.749 211 L CB -1.049 41.041 42.059 0.052 0.000 0.889 211 L HN 0.283 nan 8.230 nan 0.000 0.432 212 A N -0.081 122.741 122.820 0.003 0.000 1.894 212 A HA -0.340 3.979 4.320 -0.002 0.000 0.220 212 A C 2.180 179.764 177.584 -0.001 0.000 1.237 212 A CA 2.549 54.574 52.037 -0.020 0.000 0.660 212 A CB -0.828 18.116 19.000 -0.095 0.000 0.835 212 A HN 0.530 nan 8.150 nan 0.000 0.461 213 E N -0.833 119.367 120.200 0.000 0.000 2.028 213 E HA -0.094 4.255 4.350 -0.002 0.000 0.190 213 E C 1.628 178.244 176.600 0.028 0.000 0.984 213 E CA 1.001 57.413 56.400 0.019 0.000 0.800 213 E CB -0.107 29.604 29.700 0.018 0.000 0.758 213 E HN 0.462 nan 8.360 nan 0.000 0.448 214 K N 1.374 121.789 120.400 0.025 0.000 2.611 214 K HA -0.037 4.282 4.320 -0.002 0.000 0.193 214 K C 0.328 176.948 176.600 0.034 0.000 1.026 214 K CA -0.004 56.301 56.287 0.029 0.000 1.063 214 K CB -0.269 32.247 32.500 0.028 0.000 0.839 214 K HN 0.056 nan 8.250 nan 0.000 0.505 215 N N 1.965 120.686 118.700 0.034 0.000 2.701 215 N HA -0.201 4.538 4.740 -0.002 0.000 0.257 215 N C -0.577 174.956 175.510 0.038 0.000 0.969 215 N CA 0.652 53.724 53.050 0.038 0.000 0.786 215 N CB -1.384 37.128 38.487 0.042 0.000 0.917 215 N HN 0.437 nan 8.380 nan 0.000 0.541 216 I N -3.586 117.008 120.570 0.039 0.000 2.707 216 I HA 0.441 4.610 4.170 -0.002 0.000 0.309 216 I C 1.407 177.551 176.117 0.044 0.000 1.001 216 I CA -0.579 60.746 61.300 0.043 0.000 1.129 216 I CB 1.705 39.735 38.000 0.050 0.000 1.308 216 I HN 0.022 nan 8.210 nan 0.000 0.466 217 S N 2.093 117.816 115.700 0.039 0.000 2.478 217 S HA 0.557 5.026 4.470 -0.002 0.000 0.222 217 S C 0.686 175.314 174.600 0.046 0.000 1.008 217 S CA 0.258 58.474 58.200 0.026 0.000 0.928 217 S CB -0.144 63.054 63.200 -0.002 0.000 0.781 217 S HN 1.099 nan 8.310 nan 0.000 0.518 218 A N 0.133 123.006 122.820 0.088 0.000 2.597 218 A HA 0.647 4.966 4.320 -0.002 0.000 0.292 218 A C -1.594 176.098 177.584 0.179 0.000 1.057 218 A CA -0.658 51.465 52.037 0.145 0.000 0.674 218 A CB 1.061 20.166 19.000 0.174 0.000 1.278 218 A HN 0.267 nan 8.150 nan 0.000 0.416 219 V N 2.981 123.003 119.914 0.178 0.000 2.487 219 V HA 0.568 4.687 4.120 -0.002 0.000 0.298 219 V C -2.279 173.846 176.094 0.052 0.000 1.028 219 V CA -1.581 60.784 62.300 0.109 0.000 0.860 219 V CB 1.923 33.782 31.823 0.059 0.000 0.991 219 V HN 0.803 nan 8.190 nan 0.000 0.427 220 P HA 0.331 nan 4.420 nan 0.000 0.271 220 P C -0.915 176.258 177.300 -0.212 0.000 1.218 220 P CA -0.018 62.841 63.100 -0.402 0.000 0.780 220 P CB 1.067 32.293 31.700 -0.790 0.000 0.901 221 I N 2.506 122.966 120.570 -0.183 0.000 2.389 221 I HA 0.304 4.473 4.170 -0.002 0.000 0.288 221 I C 0.827 176.876 176.117 -0.114 0.000 0.999 221 I CA -0.934 60.298 61.300 -0.113 0.000 1.129 221 I CB 1.758 39.721 38.000 -0.063 0.000 1.288 221 I HN 0.168 nan 8.210 nan 0.000 0.444 222 V N 2.603 122.460 119.914 -0.096 0.000 3.302 222 V HA 0.740 4.860 4.120 -0.002 0.000 0.304 222 V C -0.521 175.540 176.094 -0.056 0.000 1.209 222 V CA -0.532 61.723 62.300 -0.076 0.000 1.032 222 V CB 1.705 33.486 31.823 -0.071 0.000 1.219 222 V HN 0.852 nan 8.190 nan 0.000 0.469 223 N N -1.348 117.325 118.700 -0.044 0.000 3.201 223 N HA 0.340 5.079 4.740 -0.002 0.000 0.344 223 N C 1.033 176.525 175.510 -0.030 0.000 1.465 223 N CA -0.037 52.992 53.050 -0.036 0.000 0.731 223 N CB 0.674 39.143 38.487 -0.030 0.000 1.677 223 N HN 0.601 nan 8.380 nan 0.000 0.631 224 S N -0.629 115.057 115.700 -0.025 0.000 2.365 224 S HA -0.202 4.267 4.470 -0.002 0.000 0.225 224 S C 1.032 175.622 174.600 -0.017 0.000 1.039 224 S CA 1.676 59.864 58.200 -0.020 0.000 1.033 224 S CB -0.527 62.663 63.200 -0.017 0.000 0.887 224 S HN 0.583 nan 8.310 nan 0.000 0.447 225 E N -0.539 119.652 120.200 -0.015 0.000 2.482 225 E HA 0.130 4.479 4.350 -0.002 0.000 0.196 225 E C 1.311 177.904 176.600 -0.011 0.000 1.047 225 E CA 0.363 56.757 56.400 -0.011 0.000 0.869 225 E CB -0.199 29.496 29.700 -0.008 0.000 0.836 225 E HN 0.702 nan 8.360 nan 0.000 0.520 226 G N 1.937 110.726 108.800 -0.019 0.000 2.157 226 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.248 226 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.248 226 G C 0.496 175.380 174.900 -0.026 0.000 0.979 226 G CA 0.519 45.606 45.100 -0.022 0.000 0.650 226 G HN 0.344 nan 8.290 nan 0.000 0.529 227 T N 1.030 115.570 114.554 -0.024 0.000 2.851 227 T HA 0.513 4.862 4.350 -0.002 0.000 0.298 227 T C 0.903 175.580 174.700 -0.039 0.000 0.977 227 T CA -0.601 61.485 62.100 -0.023 0.000 1.126 227 T CB 0.519 69.380 68.868 -0.012 0.000 0.916 227 T HN 0.461 nan 8.240 nan 0.000 0.529 228 L N 5.367 126.562 121.223 -0.047 0.000 2.485 228 L HA 0.165 4.504 4.340 -0.002 0.000 0.275 228 L C 0.477 177.318 176.870 -0.048 0.000 1.207 228 L CA 0.332 55.125 54.840 -0.078 0.000 0.855 228 L CB 0.569 42.581 42.059 -0.078 0.000 1.114 228 L HN 0.895 nan 8.230 nan 0.000 0.485 229 L N 2.857 124.046 121.223 -0.056 0.000 2.688 229 L HA 0.309 4.648 4.340 -0.002 0.000 0.216 229 L C 0.372 177.239 176.870 -0.004 0.000 1.036 229 L CA -0.049 54.776 54.840 -0.025 0.000 0.906 229 L CB 0.187 42.227 42.059 -0.031 0.000 1.501 229 L HN 0.559 nan 8.230 nan 0.000 0.489 230 N N -1.297 117.391 118.700 -0.019 0.000 3.364 230 N HA 0.529 5.268 4.740 -0.002 0.000 0.294 230 N C -1.877 173.654 175.510 0.036 0.000 1.562 230 N CA -0.222 52.844 53.050 0.027 0.000 0.862 230 N CB 2.841 41.322 38.487 -0.011 0.000 1.691 230 N HN -0.202 nan 8.380 nan 0.000 0.572 231 V N 0.678 120.665 119.914 0.121 0.000 2.925 231 V HA 0.592 4.711 4.120 -0.002 0.000 0.311 231 V C -1.727 174.458 176.094 0.150 0.000 1.104 231 V CA -0.522 61.883 62.300 0.175 0.000 0.954 231 V CB 1.743 33.806 31.823 0.400 0.000 1.022 231 V HN 0.655 nan 8.190 nan 0.000 0.427 232 Y N 4.253 124.577 120.300 0.039 0.000 2.335 232 Y HA 0.624 5.173 4.550 -0.002 0.000 0.338 232 Y C 0.280 176.208 175.900 0.047 0.000 0.977 232 Y CA -0.193 57.915 58.100 0.014 0.000 1.114 232 Y CB 1.452 39.896 38.460 -0.027 0.000 1.182 232 Y HN 0.723 nan 8.280 nan 0.000 0.463 233 E N 2.005 122.042 120.200 -0.272 0.000 2.235 233 E HA 0.184 4.533 4.350 -0.002 0.000 0.265 233 E C 0.386 176.899 176.600 -0.146 0.000 0.940 233 E CA -0.125 56.208 56.400 -0.113 0.000 0.819 233 E CB 1.802 31.448 29.700 -0.089 0.000 1.206 233 E HN 0.776 nan 8.360 nan 0.000 0.409 234 S N 0.071 115.752 115.700 -0.031 0.000 2.442 234 S HA -0.150 4.319 4.470 -0.002 0.000 0.236 234 S C 1.801 176.356 174.600 -0.074 0.000 1.007 234 S CA 1.301 59.498 58.200 -0.004 0.000 0.965 234 S CB -0.580 62.636 63.200 0.026 0.000 0.773 234 S HN 0.431 nan 8.310 nan 0.000 0.504 235 V N -1.254 118.579 119.914 -0.134 0.000 3.461 235 V HA 0.156 4.275 4.120 -0.002 0.000 0.267 235 V C 1.204 177.116 176.094 -0.304 0.000 1.186 235 V CA 0.983 63.174 62.300 -0.181 0.000 1.154 235 V CB -0.617 31.114 31.823 -0.154 0.000 0.802 235 V HN 0.189 nan 8.190 nan 0.000 0.474 236 D N 0.768 120.960 120.400 -0.347 0.000 2.349 236 D HA 0.087 4.727 4.640 -0.002 0.000 0.224 236 D C 1.980 178.065 176.300 -0.358 0.000 1.029 236 D CA 0.722 54.460 54.000 -0.437 0.000 0.879 236 D CB 0.944 41.301 40.800 -0.739 0.000 0.906 236 D HN 0.488 nan 8.370 nan 0.000 0.528 237 V N 0.709 120.473 119.914 -0.250 0.000 2.649 237 V HA -0.135 3.984 4.120 -0.002 0.000 0.248 237 V C 2.480 178.447 176.094 -0.211 0.000 1.054 237 V CA 0.709 62.943 62.300 -0.111 0.000 1.073 237 V CB -0.306 31.512 31.823 -0.007 0.000 0.699 237 V HN 0.151 nan 8.190 nan 0.000 0.463 238 M N 0.297 119.694 119.600 -0.339 0.000 2.082 238 M HA -0.286 4.193 4.480 -0.002 0.000 0.258 238 M C 2.251 178.381 176.300 -0.283 0.000 1.069 238 M CA 2.338 57.411 55.300 -0.379 0.000 1.102 238 M CB -0.365 31.974 32.600 -0.436 0.000 1.336 238 M HN 0.488 nan 8.290 nan 0.000 0.404 239 H N -0.821 118.181 119.070 -0.113 0.000 2.457 239 H HA -0.108 4.447 4.556 -0.002 0.000 0.294 239 H C 1.807 177.078 175.328 -0.094 0.000 1.064 239 H CA 1.070 57.061 56.048 -0.094 0.000 1.330 239 H CB -0.011 29.703 29.762 -0.080 0.000 1.395 239 H HN 0.273 nan 8.280 nan 0.000 0.541 240 L N 0.580 121.792 121.223 -0.018 0.000 1.994 240 L HA -0.141 4.198 4.340 -0.002 0.000 0.208 240 L C 2.232 179.016 176.870 -0.143 0.000 1.071 240 L CA 1.591 56.405 54.840 -0.043 0.000 0.745 240 L CB -0.329 41.727 42.059 -0.006 0.000 0.892 240 L HN 0.452 nan 8.230 nan 0.000 0.431 241 I N -3.367 117.061 120.570 -0.235 0.000 3.860 241 I HA -0.030 4.139 4.170 -0.002 0.000 0.319 241 I C 2.126 178.040 176.117 -0.339 0.000 1.279 241 I CA 0.207 61.248 61.300 -0.431 0.000 1.220 241 I CB -0.561 37.087 38.000 -0.587 0.000 1.027 241 I HN 0.344 nan 8.210 nan 0.000 0.428 242 Q N 2.752 122.433 119.800 -0.198 0.000 2.124 242 Q HA -0.243 4.096 4.340 -0.002 0.000 0.202 242 Q C 1.205 177.150 176.000 -0.092 0.000 0.977 242 Q CA 2.239 57.969 55.803 -0.122 0.000 0.850 242 Q CB -0.974 27.733 28.738 -0.051 0.000 0.901 242 Q HN 0.700 nan 8.270 nan 0.000 0.429 243 D N 0.157 120.502 120.400 -0.091 0.000 2.350 243 D HA 0.037 4.676 4.640 -0.002 0.000 0.216 243 D C 1.079 177.335 176.300 -0.073 0.000 0.968 243 D CA 0.839 54.799 54.000 -0.066 0.000 0.894 243 D CB -0.250 40.517 40.800 -0.055 0.000 0.909 243 D HN 0.509 nan 8.370 nan 0.000 0.520 244 G N 0.253 108.971 108.800 -0.136 0.000 2.160 244 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.251 244 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.251 244 G C -0.336 174.511 174.900 -0.088 0.000 1.008 244 G CA 0.151 45.188 45.100 -0.107 0.000 0.724 244 G HN 0.515 nan 8.290 nan 0.000 0.514 245 D N -0.145 120.155 120.400 -0.165 0.000 2.499 245 D HA 0.359 4.998 4.640 -0.002 0.000 0.225 245 D C 0.755 176.992 176.300 -0.104 0.000 1.124 245 D CA -0.717 53.248 54.000 -0.058 0.000 0.938 245 D CB 0.056 40.836 40.800 -0.032 0.000 1.014 245 D HN 0.300 nan 8.370 nan 0.000 0.517 246 Y N 0.981 121.294 120.300 0.023 0.000 2.584 246 Y HA -0.089 4.461 4.550 -0.001 0.000 0.317 246 Y C 2.383 178.321 175.900 0.064 0.000 1.208 246 Y CA 0.258 58.381 58.100 0.039 0.000 1.299 246 Y CB -0.019 38.449 38.460 0.012 0.000 1.047 246 Y HN 0.311 nan 8.280 nan 0.000 0.506 247 S N -1.958 113.830 115.700 0.147 0.000 2.535 247 S HA -0.009 4.460 4.470 -0.002 0.000 0.214 247 S C 1.342 176.013 174.600 0.118 0.000 0.980 247 S CA -0.088 58.191 58.200 0.131 0.000 0.907 247 S CB -0.142 63.114 63.200 0.093 0.000 0.790 247 S HN 0.298 nan 8.310 nan 0.000 0.510 248 N N 1.787 120.535 118.700 0.080 0.000 2.609 248 N HA 0.149 4.888 4.740 -0.002 0.000 0.190 248 N C 1.051 176.619 175.510 0.097 0.000 1.157 248 N CA 0.502 53.591 53.050 0.065 0.000 0.918 248 N CB -0.333 38.167 38.487 0.021 0.000 0.978 248 N HN 0.562 nan 8.380 nan 0.000 0.448 249 L N -0.696 120.624 121.223 0.162 0.000 2.477 249 L HA 0.111 4.451 4.340 -0.002 0.000 0.220 249 L C 1.341 178.382 176.870 0.284 0.000 1.106 249 L CA 0.349 55.310 54.840 0.201 0.000 0.851 249 L CB -0.004 42.233 42.059 0.296 0.000 0.994 249 L HN -0.173 nan 8.230 nan 0.000 0.462 250 D N 0.671 121.245 120.400 0.290 0.000 2.219 250 D HA 0.017 4.656 4.640 -0.002 0.000 0.205 250 D C 1.183 177.578 176.300 0.157 0.000 0.970 250 D CA 0.639 54.822 54.000 0.305 0.000 0.851 250 D CB 0.034 40.961 40.800 0.213 0.000 0.943 250 D HN 0.155 nan 8.370 nan 0.000 0.488 251 L N 0.877 122.151 121.223 0.086 0.000 2.483 251 L HA -0.011 4.328 4.340 -0.002 0.000 0.277 251 L C 1.181 178.023 176.870 -0.046 0.000 1.248 251 L CA -0.157 54.696 54.840 0.022 0.000 0.825 251 L CB 0.285 42.357 42.059 0.021 0.000 1.096 251 L HN 0.002 nan 8.230 nan 0.000 0.512 252 S N -0.191 115.474 115.700 -0.059 0.000 2.669 252 S HA 0.216 4.685 4.470 -0.002 0.000 0.270 252 S C 0.961 175.490 174.600 -0.119 0.000 1.225 252 S CA -1.020 57.115 58.200 -0.109 0.000 0.991 252 S CB 1.535 64.688 63.200 -0.078 0.000 0.987 252 S HN 0.320 nan 8.310 nan 0.000 0.552 253 V N 1.766 121.582 119.914 -0.164 0.000 2.594 253 V HA -0.069 4.050 4.120 -0.002 0.000 0.253 253 V C 2.600 178.671 176.094 -0.038 0.000 1.069 253 V CA 2.223 64.438 62.300 -0.142 0.000 1.082 253 V CB -1.802 29.915 31.823 -0.177 0.000 0.680 253 V HN 1.054 nan 8.190 nan 0.000 0.469 254 G N 0.457 109.228 108.800 -0.048 0.000 2.453 254 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.215 254 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.215 254 G C 1.403 176.293 174.900 -0.017 0.000 1.201 254 G CA 0.945 46.027 45.100 -0.030 0.000 0.784 254 G HN 0.607 nan 8.290 nan 0.000 0.545 255 E N 0.961 121.151 120.200 -0.016 0.000 2.077 255 E HA -0.014 4.335 4.350 -0.002 0.000 0.193 255 E C 2.897 179.502 176.600 0.008 0.000 0.989 255 E CA 0.697 57.093 56.400 -0.006 0.000 0.800 255 E CB -0.289 29.408 29.700 -0.005 0.000 0.746 255 E HN 0.387 nan 8.360 nan 0.000 0.452 256 A N 1.758 124.595 122.820 0.028 0.000 1.873 256 A HA -0.205 4.114 4.320 -0.002 0.000 0.218 256 A C 2.197 179.817 177.584 0.061 0.000 1.193 256 A CA 1.369 53.452 52.037 0.077 0.000 0.629 256 A CB -0.617 18.486 19.000 0.170 0.000 0.826 256 A HN 0.130 nan 8.150 nan 0.000 0.447 257 L N -0.173 121.081 121.223 0.050 0.000 2.131 257 L HA -0.087 4.252 4.340 -0.002 0.000 0.210 257 L C 2.376 179.214 176.870 -0.053 0.000 1.092 257 L CA 1.200 56.032 54.840 -0.014 0.000 0.759 257 L CB -0.759 41.286 42.059 -0.024 0.000 0.903 257 L HN 0.393 nan 8.230 nan 0.000 0.435 258 L N -1.030 120.172 121.223 -0.033 0.000 2.191 258 L HA -0.235 4.104 4.340 -0.002 0.000 0.212 258 L C 2.157 179.000 176.870 -0.044 0.000 1.103 258 L CA 1.140 55.956 54.840 -0.040 0.000 0.769 258 L CB -0.587 41.456 42.059 -0.027 0.000 0.908 258 L HN 0.302 nan 8.230 nan 0.000 0.438 259 K N 0.042 120.421 120.400 -0.035 0.000 2.365 259 K HA -0.048 4.271 4.320 -0.002 0.000 0.197 259 K C 0.971 177.524 176.600 -0.079 0.000 1.042 259 K CA -0.109 56.154 56.287 -0.042 0.000 0.987 259 K CB -0.037 32.455 32.500 -0.014 0.000 0.779 259 K HN 0.114 nan 8.250 nan 0.000 0.484 260 R N 2.918 123.364 120.500 -0.089 0.000 2.502 260 R HA 0.004 4.343 4.340 -0.002 0.000 0.292 260 R C -2.217 173.982 176.300 -0.168 0.000 0.998 260 R CA -0.952 55.064 56.100 -0.139 0.000 1.056 260 R CB 0.317 30.506 30.300 -0.184 0.000 0.939 260 R HN -0.052 nan 8.270 nan 0.000 0.411 261 P HA 0.148 nan 4.420 nan 0.000 0.279 261 P C -0.837 176.421 177.300 -0.070 0.000 1.276 261 P CA -0.433 62.560 63.100 -0.177 0.000 0.801 261 P CB 1.153 32.688 31.700 -0.276 0.000 1.127 262 A N 0.117 122.920 122.820 -0.028 0.000 2.327 262 A HA 0.004 4.323 4.320 -0.002 0.000 0.228 262 A C 1.518 179.144 177.584 0.070 0.000 1.275 262 A CA 0.038 52.095 52.037 0.034 0.000 0.875 262 A CB -1.405 17.605 19.000 0.017 0.000 0.925 262 A HN 0.673 nan 8.150 nan 0.000 0.493 263 N N -0.389 118.352 118.700 0.067 0.000 2.322 263 N HA 0.011 4.750 4.740 -0.002 0.000 0.194 263 N C -0.119 175.475 175.510 0.140 0.000 1.126 263 N CA -0.360 52.739 53.050 0.080 0.000 0.845 263 N CB -0.041 38.479 38.487 0.055 0.000 0.976 263 N HN 0.375 nan 8.380 nan 0.000 0.475 264 F N 2.713 122.672 119.950 0.015 0.000 2.635 264 F HA -0.102 4.424 4.527 -0.002 0.000 0.379 264 F C 0.972 176.802 175.800 0.051 0.000 1.094 264 F CA -0.015 58.008 58.000 0.039 0.000 1.300 264 F CB 0.657 39.671 39.000 0.022 0.000 1.035 264 F HN 0.145 nan 8.300 nan 0.000 0.581 265 D N 2.062 122.123 120.400 -0.564 0.000 2.277 265 D HA 0.355 4.994 4.640 -0.002 0.000 0.208 265 D C 0.926 176.930 176.300 -0.493 0.000 0.962 265 D CA 0.868 54.624 54.000 -0.406 0.000 0.865 265 D CB -0.127 40.546 40.800 -0.212 0.000 0.939 265 D HN 0.853 nan 8.370 nan 0.000 0.510 266 G N -1.484 106.633 108.800 -1.139 0.000 2.355 266 G HA2 0.112 4.071 3.960 -0.002 0.000 0.619 266 G HA3 0.112 4.071 3.960 -0.002 0.000 0.619 266 G C -1.227 173.442 174.900 -0.386 0.000 1.337 266 G CA -0.491 44.201 45.100 -0.681 0.000 0.993 266 G HN 0.306 nan 8.290 nan 0.000 0.599 267 V N 2.024 121.892 119.914 -0.076 0.000 2.233 267 V HA 0.325 4.444 4.120 -0.002 0.000 0.261 267 V C 0.231 176.379 176.094 0.091 0.000 1.076 267 V CA -0.815 61.596 62.300 0.185 0.000 1.001 267 V CB -0.138 31.870 31.823 0.309 0.000 1.206 267 V HN 0.693 nan 8.190 nan 0.000 0.468 268 H N 1.856 120.926 119.070 -0.000 0.000 3.034 268 H HA 0.413 4.968 4.556 -0.002 0.000 0.324 268 H C 0.943 176.284 175.328 0.021 0.000 1.015 268 H CA 0.733 56.764 56.048 -0.028 0.000 1.429 268 H CB 0.518 30.212 29.762 -0.114 0.000 1.429 268 H HN 0.669 nan 8.280 nan 0.000 0.585 269 T N 0.172 114.804 114.554 0.129 0.000 2.916 269 T HA 0.707 5.056 4.350 -0.002 0.000 0.292 269 T C -0.086 174.666 174.700 0.087 0.000 1.064 269 T CA -0.479 61.696 62.100 0.125 0.000 1.011 269 T CB 1.316 70.262 68.868 0.131 0.000 1.152 269 T HN 0.953 nan 8.240 nan 0.000 0.510 270 C N 0.483 119.833 119.300 0.084 0.000 3.293 270 C HA 0.875 5.334 4.460 -0.002 0.000 0.362 270 C C -1.321 173.722 174.990 0.089 0.000 1.539 270 C CA -1.100 57.962 59.018 0.073 0.000 1.201 270 C CB 0.572 28.347 27.740 0.059 0.000 1.770 270 C HN 1.281 nan 8.230 nan 0.000 0.440 271 R N 0.156 120.711 120.500 0.092 0.000 2.832 271 R HA 0.686 5.025 4.340 -0.002 0.000 0.271 271 R C 0.909 177.295 176.300 0.143 0.000 0.996 271 R CA -0.025 56.142 56.100 0.111 0.000 0.977 271 R CB 1.818 32.167 30.300 0.082 0.000 1.168 271 R HN 0.968 nan 8.270 nan 0.000 0.482 272 A N 0.346 123.272 122.820 0.178 0.000 2.067 272 A HA -0.156 4.163 4.320 -0.002 0.000 0.219 272 A C 1.952 179.591 177.584 0.091 0.000 1.158 272 A CA 2.040 54.192 52.037 0.192 0.000 0.661 272 A CB -0.796 18.291 19.000 0.145 0.000 0.801 272 A HN 0.899 nan 8.150 nan 0.000 0.452 273 T N -1.790 112.804 114.554 0.067 0.000 2.915 273 T HA -0.069 4.280 4.350 -0.002 0.000 0.269 273 T C 0.483 175.208 174.700 0.041 0.000 1.071 273 T CA 0.779 62.903 62.100 0.039 0.000 1.132 273 T CB -0.555 68.332 68.868 0.033 0.000 0.878 273 T HN 0.330 nan 8.240 nan 0.000 0.479 274 D N 2.487 122.922 120.400 0.058 0.000 2.378 274 D HA 0.235 4.874 4.640 -0.002 0.000 0.238 274 D C 0.800 177.127 176.300 0.046 0.000 1.180 274 D CA 0.081 54.112 54.000 0.052 0.000 0.895 274 D CB 0.563 41.399 40.800 0.061 0.000 1.192 274 D HN 0.499 nan 8.370 nan 0.000 0.438 275 R N 0.600 121.123 120.500 0.038 0.000 2.930 275 R HA 0.339 4.678 4.340 -0.002 0.000 0.257 275 R C 0.688 177.017 176.300 0.047 0.000 1.107 275 R CA -0.843 55.273 56.100 0.028 0.000 0.999 275 R CB 0.226 30.533 30.300 0.011 0.000 1.209 275 R HN 0.203 nan 8.270 nan 0.000 0.486 276 L N 1.728 122.981 121.223 0.050 0.000 2.275 276 L HA -0.136 4.203 4.340 -0.002 0.000 0.215 276 L C 1.996 178.961 176.870 0.159 0.000 1.119 276 L CA 1.851 56.773 54.840 0.136 0.000 0.790 276 L CB -1.200 40.949 42.059 0.149 0.000 0.919 276 L HN 0.793 nan 8.230 nan 0.000 0.443 277 D N -0.566 119.864 120.400 0.050 0.000 2.144 277 D HA -0.176 4.463 4.640 -0.002 0.000 0.199 277 D C 1.955 178.301 176.300 0.076 0.000 0.984 277 D CA 1.482 55.500 54.000 0.030 0.000 0.834 277 D CB -0.370 40.425 40.800 -0.007 0.000 0.955 277 D HN 0.256 nan 8.370 nan 0.000 0.465 278 G N 1.587 110.430 108.800 0.072 0.000 2.394 278 G HA2 -0.117 3.842 3.960 -0.002 0.000 0.215 278 G HA3 -0.117 3.842 3.960 -0.002 0.000 0.215 278 G C 1.947 176.897 174.900 0.084 0.000 1.165 278 G CA 1.207 46.350 45.100 0.071 0.000 0.784 278 G HN 0.507 nan 8.290 nan 0.000 0.535 279 I N -2.963 117.666 120.570 0.097 0.000 2.233 279 I HA 0.125 4.294 4.170 -0.002 0.000 0.243 279 I C 2.412 178.553 176.117 0.041 0.000 1.093 279 I CA 1.080 62.414 61.300 0.056 0.000 1.380 279 I CB -0.339 37.677 38.000 0.026 0.000 1.067 279 I HN 0.014 nan 8.210 nan 0.000 0.413 280 F N 2.060 121.983 119.950 -0.045 0.000 2.102 280 F HA -0.218 4.308 4.527 -0.001 0.000 0.298 280 F C 2.296 178.039 175.800 -0.095 0.000 1.105 280 F CA 2.474 60.431 58.000 -0.073 0.000 1.239 280 F CB -0.704 38.249 39.000 -0.078 0.000 0.991 280 F HN 0.306 nan 8.300 nan 0.000 0.474 281 D N -0.145 120.337 120.400 0.137 0.000 2.158 281 D HA -0.224 4.415 4.640 -0.002 0.000 0.197 281 D C 2.140 178.465 176.300 0.042 0.000 0.995 281 D CA 1.411 55.445 54.000 0.056 0.000 0.846 281 D CB -0.186 40.681 40.800 0.112 0.000 0.941 281 D HN 0.203 nan 8.370 nan 0.000 0.456 282 A N 0.790 123.648 122.820 0.063 0.000 1.865 282 A HA -0.137 4.182 4.320 -0.002 0.000 0.217 282 A C 2.519 180.099 177.584 -0.007 0.000 1.191 282 A CA 1.956 54.031 52.037 0.063 0.000 0.623 282 A CB -1.218 17.805 19.000 0.039 0.000 0.826 282 A HN 0.586 nan 8.150 nan 0.000 0.444 283 I N -2.307 118.216 120.570 -0.079 0.000 2.286 283 I HA -0.218 3.951 4.170 -0.002 0.000 0.248 283 I C 2.171 178.218 176.117 -0.118 0.000 1.115 283 I CA 2.305 63.561 61.300 -0.074 0.000 1.392 283 I CB -0.446 37.468 38.000 -0.142 0.000 1.065 283 I HN 0.292 nan 8.210 nan 0.000 0.418 284 K N 0.496 120.758 120.400 -0.229 0.000 2.089 284 K HA -0.238 4.081 4.320 -0.002 0.000 0.210 284 K C 1.963 178.339 176.600 -0.372 0.000 1.048 284 K CA 2.114 58.177 56.287 -0.373 0.000 0.926 284 K CB -0.203 31.970 32.500 -0.545 0.000 0.714 284 K HN 0.609 nan 8.250 nan 0.000 0.448 285 H N -1.507 117.566 119.070 0.005 0.000 2.654 285 H HA 0.150 4.705 4.556 -0.002 0.000 0.264 285 H C 0.452 175.797 175.328 0.028 0.000 0.954 285 H CA 0.646 56.702 56.048 0.014 0.000 1.199 285 H CB 0.715 30.483 29.762 0.011 0.000 1.446 285 H HN 0.176 nan 8.280 nan 0.000 0.516 286 S N 0.076 115.846 115.700 0.117 0.000 2.579 286 S HA 0.422 4.891 4.470 -0.002 0.000 0.272 286 S C -0.456 174.147 174.600 0.005 0.000 1.141 286 S CA -1.112 57.133 58.200 0.076 0.000 0.843 286 S CB 2.912 66.169 63.200 0.096 0.000 1.122 286 S HN 0.129 nan 8.310 nan 0.000 0.468 287 R N 1.164 121.592 120.500 -0.119 0.000 2.370 287 R HA 0.554 4.893 4.340 -0.002 0.000 0.309 287 R C -1.064 174.763 176.300 -0.787 0.000 1.059 287 R CA 0.002 55.806 56.100 -0.493 0.000 0.981 287 R CB 0.002 30.054 30.300 -0.413 0.000 0.972 287 R HN 0.587 nan 8.270 nan 0.000 0.437 288 V N 4.009 123.294 119.914 -1.049 0.000 3.001 288 V HA 0.324 4.443 4.120 -0.002 0.000 0.314 288 V C 0.192 175.614 176.094 -1.119 0.000 1.099 288 V CA -0.702 60.922 62.300 -1.128 0.000 0.989 288 V CB 2.168 33.542 31.823 -0.748 0.000 1.040 288 V HN 0.907 nan 8.190 nan 0.000 0.434 289 H N 1.933 120.759 119.070 -0.407 0.000 3.643 289 H HA 0.311 4.866 4.556 -0.001 0.000 0.256 289 H C 0.319 175.492 175.328 -0.258 0.000 1.107 289 H CA -0.108 55.775 56.048 -0.275 0.000 1.175 289 H CB 1.269 30.898 29.762 -0.220 0.000 1.519 289 H HN 0.676 nan 8.280 nan 0.000 0.565 290 R N 0.414 120.754 120.500 -0.266 0.000 2.690 290 R HA 0.516 4.855 4.340 -0.002 0.000 0.269 290 R C -2.073 173.984 176.300 -0.405 0.000 1.037 290 R CA -0.879 55.005 56.100 -0.359 0.000 0.877 290 R CB 1.373 31.358 30.300 -0.525 0.000 1.255 290 R HN -0.144 nan 8.270 nan 0.000 0.467 291 L N 1.642 122.647 121.223 -0.365 0.000 2.341 291 L HA 0.509 4.848 4.340 -0.002 0.000 0.278 291 L C -0.913 175.784 176.870 -0.287 0.000 1.005 291 L CA -0.360 54.329 54.840 -0.251 0.000 0.818 291 L CB 1.547 43.538 42.059 -0.113 0.000 1.259 291 L HN 0.511 nan 8.230 nan 0.000 0.418 292 F N 2.746 122.687 119.950 -0.016 0.000 2.350 292 F HA 0.344 4.870 4.527 -0.002 0.000 0.365 292 F C 0.264 176.040 175.800 -0.040 0.000 1.122 292 F CA -1.041 56.933 58.000 -0.042 0.000 1.139 292 F CB 1.036 40.031 39.000 -0.009 0.000 1.220 292 F HN 0.101 nan 8.300 nan 0.000 0.499 293 V N 5.460 125.421 119.914 0.079 0.000 2.485 293 V HA 0.214 4.333 4.120 -0.002 0.000 0.287 293 V C 0.185 176.345 176.094 0.109 0.000 1.022 293 V CA -0.320 62.020 62.300 0.068 0.000 1.067 293 V CB 0.263 32.088 31.823 0.002 0.000 0.967 293 V HN 0.550 nan 8.190 nan 0.000 0.479 294 V N 1.695 121.680 119.914 0.118 0.000 3.141 294 V HA 0.800 4.919 4.120 -0.002 0.000 0.312 294 V C -0.508 175.645 176.094 0.098 0.000 1.157 294 V CA -0.987 61.371 62.300 0.098 0.000 1.041 294 V CB 2.210 34.079 31.823 0.076 0.000 1.071 294 V HN 0.762 nan 8.190 nan 0.000 0.441 295 D N 0.154 120.601 120.400 0.079 0.000 2.539 295 D HA 0.291 4.930 4.640 -0.002 0.000 0.276 295 D C 0.797 177.127 176.300 0.050 0.000 1.206 295 D CA -0.158 53.883 54.000 0.068 0.000 1.081 295 D CB 0.958 41.794 40.800 0.061 0.000 1.142 295 D HN 0.530 nan 8.370 nan 0.000 0.595 296 E N -0.138 120.087 120.200 0.041 0.000 2.108 296 E HA -0.207 4.142 4.350 -0.002 0.000 0.203 296 E C 1.013 177.629 176.600 0.027 0.000 1.022 296 E CA 1.556 57.975 56.400 0.031 0.000 0.823 296 E CB -0.451 29.264 29.700 0.025 0.000 0.744 296 E HN 0.397 nan 8.360 nan 0.000 0.456 297 N N 0.323 119.038 118.700 0.025 0.000 2.362 297 N HA 0.095 4.834 4.740 -0.002 0.000 0.211 297 N C 0.144 175.666 175.510 0.019 0.000 1.170 297 N CA 0.081 53.143 53.050 0.020 0.000 0.828 297 N CB 0.343 38.840 38.487 0.016 0.000 1.034 297 N HN 0.129 nan 8.380 nan 0.000 0.475 298 L N -1.108 120.131 121.223 0.026 0.000 4.367 298 L HA -0.314 4.025 4.340 -0.002 0.000 0.424 298 L C -0.091 176.791 176.870 0.019 0.000 1.152 298 L CA 0.943 55.798 54.840 0.025 0.000 0.974 298 L CB -0.910 41.159 42.059 0.017 0.000 2.012 298 L HN 0.195 nan 8.230 nan 0.000 0.922 299 K N 0.608 121.023 120.400 0.024 0.000 2.298 299 K HA 0.283 4.602 4.320 -0.002 0.000 0.280 299 K C 0.051 176.669 176.600 0.030 0.000 1.032 299 K CA -0.678 55.621 56.287 0.019 0.000 0.958 299 K CB 1.086 33.599 32.500 0.022 0.000 0.978 299 K HN 0.014 nan 8.250 nan 0.000 0.472 300 L N 3.853 125.081 121.223 0.010 0.000 2.456 300 L HA -0.009 4.330 4.340 -0.002 0.000 0.277 300 L C 0.665 177.568 176.870 0.055 0.000 1.124 300 L CA 1.030 55.876 54.840 0.010 0.000 0.880 300 L CB 0.121 42.151 42.059 -0.049 0.000 1.192 300 L HN 0.726 nan 8.230 nan 0.000 0.463 301 E N 2.846 123.106 120.200 0.100 0.000 2.251 301 E HA 0.311 4.660 4.350 -0.002 0.000 0.194 301 E C 0.540 177.260 176.600 0.200 0.000 0.964 301 E CA 0.434 56.956 56.400 0.202 0.000 0.868 301 E CB 0.467 30.350 29.700 0.305 0.000 0.828 301 E HN 0.843 nan 8.360 nan 0.000 0.481 302 G N 0.082 108.860 108.800 -0.038 0.000 2.441 302 G HA2 0.468 4.427 3.960 -0.002 0.000 0.294 302 G HA3 0.468 4.427 3.960 -0.002 0.000 0.294 302 G C -1.751 172.964 174.900 -0.308 0.000 1.393 302 G CA -0.881 43.986 45.100 -0.388 0.000 0.796 302 G HN -0.017 nan 8.290 nan 0.000 0.494 303 I N -0.028 120.300 120.570 -0.404 0.000 2.545 303 I HA 0.489 4.658 4.170 -0.002 0.000 0.292 303 I C -1.185 174.742 176.117 -0.316 0.000 1.040 303 I CA -0.836 60.357 61.300 -0.177 0.000 1.068 303 I CB 2.307 40.316 38.000 0.015 0.000 1.251 303 I HN 0.322 nan 8.210 nan 0.000 0.424 304 L N 6.561 127.634 121.223 -0.250 0.000 2.417 304 L HA 0.365 4.704 4.340 -0.002 0.000 0.259 304 L C 0.282 177.046 176.870 -0.176 0.000 1.023 304 L CA -0.086 54.638 54.840 -0.194 0.000 0.901 304 L CB 1.050 43.020 42.059 -0.149 0.000 1.227 304 L HN 0.678 nan 8.230 nan 0.000 0.454 305 S N 3.524 119.145 115.700 -0.132 0.000 2.584 305 S HA 0.201 4.670 4.470 -0.002 0.000 0.270 305 S C 1.478 176.033 174.600 -0.075 0.000 1.346 305 S CA -0.514 57.623 58.200 -0.106 0.000 1.018 305 S CB 0.670 63.838 63.200 -0.053 0.000 0.899 305 S HN 0.640 nan 8.310 nan 0.000 0.542 306 L N 1.708 122.890 121.223 -0.067 0.000 2.079 306 L HA -0.145 4.195 4.340 -0.002 0.000 0.210 306 L C 3.071 179.937 176.870 -0.008 0.000 1.081 306 L CA 1.824 56.635 54.840 -0.048 0.000 0.752 306 L CB -1.480 40.569 42.059 -0.018 0.000 0.896 306 L HN 0.953 nan 8.230 nan 0.000 0.433 307 A N -0.106 122.721 122.820 0.012 0.000 1.902 307 A HA -0.224 4.095 4.320 -0.002 0.000 0.217 307 A C 1.911 179.536 177.584 0.068 0.000 1.181 307 A CA 1.820 53.882 52.037 0.042 0.000 0.623 307 A CB -0.473 18.553 19.000 0.043 0.000 0.818 307 A HN 0.359 nan 8.150 nan 0.000 0.443 308 D N 0.591 121.023 120.400 0.053 0.000 2.156 308 D HA -0.213 4.427 4.640 -0.002 0.000 0.190 308 D C 2.017 178.395 176.300 0.131 0.000 0.998 308 D CA 2.078 56.129 54.000 0.086 0.000 0.842 308 D CB -0.590 40.234 40.800 0.041 0.000 0.974 308 D HN 0.649 nan 8.370 nan 0.000 0.447 309 I N -0.855 119.763 120.570 0.080 0.000 2.454 309 I HA -0.147 4.022 4.170 -0.002 0.000 0.254 309 I C 2.556 178.768 176.117 0.159 0.000 1.156 309 I CA 0.937 62.303 61.300 0.110 0.000 1.433 309 I CB -0.568 37.432 38.000 0.000 0.000 1.082 309 I HN -0.012 nan 8.210 nan 0.000 0.432 310 L N 1.349 122.636 121.223 0.105 0.000 2.072 310 L HA -0.128 4.211 4.340 -0.002 0.000 0.205 310 L C 2.186 179.145 176.870 0.148 0.000 1.079 310 L CA 1.510 56.418 54.840 0.113 0.000 0.752 310 L CB -0.342 41.755 42.059 0.063 0.000 0.906 310 L HN 0.282 nan 8.230 nan 0.000 0.436 311 N N -1.058 117.747 118.700 0.176 0.000 2.309 311 N HA -0.215 4.524 4.740 -0.002 0.000 0.182 311 N C 1.464 177.146 175.510 0.287 0.000 1.018 311 N CA 0.859 54.054 53.050 0.242 0.000 0.876 311 N CB -0.287 38.362 38.487 0.269 0.000 0.972 311 N HN 0.352 nan 8.380 nan 0.000 0.434 312 Y N 1.530 121.934 120.300 0.173 0.000 2.200 312 Y HA -0.053 4.496 4.550 -0.002 0.000 0.290 312 Y C 1.826 177.813 175.900 0.146 0.000 1.137 312 Y CA 1.072 59.272 58.100 0.166 0.000 1.163 312 Y CB -0.055 38.490 38.460 0.142 0.000 0.988 312 Y HN 0.076 nan 8.280 nan 0.000 0.518 313 I N -1.023 119.698 120.570 0.251 0.000 3.680 313 I HA 0.023 4.193 4.170 -0.002 0.000 0.306 313 I C 0.982 177.119 176.117 0.034 0.000 1.260 313 I CA 0.802 62.193 61.300 0.152 0.000 1.201 313 I CB -0.992 37.135 38.000 0.212 0.000 1.009 313 I HN 0.326 nan 8.210 nan 0.000 0.467 314 I N 0.096 120.645 120.570 -0.035 0.000 2.834 314 I HA 0.012 4.181 4.170 -0.002 0.000 0.239 314 I C 0.946 176.902 176.117 -0.269 0.000 1.073 314 I CA 0.321 61.487 61.300 -0.222 0.000 1.459 314 I CB -0.337 37.382 38.000 -0.468 0.000 1.288 314 I HN 0.011 nan 8.210 nan 0.000 0.455 315 Y N 1.563 121.821 120.300 -0.070 0.000 2.260 315 Y HA 0.119 4.668 4.550 -0.002 0.000 0.339 315 Y C 0.629 176.460 175.900 -0.114 0.000 1.317 315 Y CA -0.257 57.794 58.100 -0.082 0.000 1.514 315 Y CB 0.062 38.474 38.460 -0.080 0.000 1.382 315 Y HN 0.121 nan 8.280 nan 0.000 0.581 316 D N 0.000 120.454 120.400 0.090 0.000 6.856 316 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 316 D CA 0.000 54.006 54.000 0.011 0.000 0.868 316 D CB 0.000 40.773 40.800 -0.045 0.000 0.688 316 D HN 0.000 nan 8.370 nan 0.000 0.683