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 2oox_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 YIIYDKTTTP GVPE 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 0.000 176.302 176.300 0.003 0.000 1.140 2 M CA 0.000 55.300 55.300 0.000 0.000 0.988 2 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 3 D N 0.471 120.874 120.400 0.003 0.000 10.596 3 D HA -0.124 4.516 4.640 0.000 0.000 0.303 3 D C -0.458 175.848 176.300 0.009 0.000 3.073 3 D CA 0.385 54.389 54.000 0.006 0.000 2.815 3 D CB 0.091 40.895 40.800 0.006 0.000 1.177 3 D HN 0.015 nan 8.370 nan 0.000 0.913 4 V N 3.307 123.227 119.914 0.011 0.000 2.332 4 V HA -0.296 3.824 4.120 0.000 0.000 0.248 4 V C 2.659 178.767 176.094 0.023 0.000 1.055 4 V CA 2.998 65.307 62.300 0.015 0.000 1.038 4 V CB -0.530 31.302 31.823 0.015 0.000 0.651 4 V HN 0.649 nan 8.190 nan 0.000 0.450 5 Q N 0.478 120.293 119.800 0.024 0.000 1.975 5 Q HA -0.204 4.136 4.340 0.000 0.000 0.205 5 Q C 2.334 178.354 176.000 0.033 0.000 0.990 5 Q CA 2.892 58.715 55.803 0.033 0.000 0.845 5 Q CB -0.688 28.067 28.738 0.027 0.000 0.913 5 Q HN 0.711 nan 8.270 nan 0.000 0.420 6 E N -0.787 119.426 120.200 0.021 0.000 2.153 6 E HA -0.170 4.181 4.350 0.000 0.000 0.194 6 E C 1.964 178.572 176.600 0.013 0.000 0.988 6 E CA 1.705 58.115 56.400 0.016 0.000 0.811 6 E CB -1.326 28.380 29.700 0.010 0.000 0.746 6 E HN 0.601 nan 8.360 nan 0.000 0.466 7 T N 0.031 114.592 114.554 0.013 0.000 2.674 7 T HA -0.192 4.159 4.350 0.000 0.000 0.265 7 T C 2.184 176.891 174.700 0.013 0.000 1.039 7 T CA 1.419 63.524 62.100 0.008 0.000 1.150 7 T CB -0.278 68.593 68.868 0.005 0.000 0.864 7 T HN 0.600 nan 8.240 nan 0.000 0.427 8 Q N 0.945 120.763 119.800 0.031 0.000 2.061 8 Q HA -0.180 4.161 4.340 0.000 0.000 0.204 8 Q C 2.411 178.439 176.000 0.047 0.000 0.984 8 Q CA 1.442 57.277 55.803 0.054 0.000 0.846 8 Q CB -0.092 28.703 28.738 0.096 0.000 0.902 8 Q HN 0.203 nan 8.270 nan 0.000 0.421 9 K N -0.536 119.889 120.400 0.042 0.000 2.107 9 K HA -0.195 4.125 4.320 0.000 0.000 0.211 9 K C 1.860 178.460 176.600 0.001 0.000 1.049 9 K CA 1.716 58.015 56.287 0.020 0.000 0.927 9 K CB -0.573 31.938 32.500 0.018 0.000 0.714 9 K HN 0.449 nan 8.250 nan 0.000 0.452 10 G N -0.236 108.563 108.800 -0.001 0.000 2.408 10 G HA2 -0.095 3.865 3.960 0.000 0.000 0.215 10 G HA3 -0.095 3.865 3.960 0.000 0.000 0.215 10 G C 1.605 176.492 174.900 -0.021 0.000 1.156 10 G CA 0.775 45.868 45.100 -0.011 0.000 0.793 10 G HN 0.408 nan 8.290 nan 0.000 0.535 11 A N 0.823 123.630 122.820 -0.023 0.000 1.902 11 A HA 0.096 4.417 4.320 0.000 0.000 0.217 11 A C 2.407 179.962 177.584 -0.049 0.000 1.181 11 A CA 1.172 53.182 52.037 -0.045 0.000 0.623 11 A CB -0.439 18.530 19.000 -0.051 0.000 0.818 11 A HN 0.334 nan 8.150 nan 0.000 0.443 12 L N -0.476 120.729 121.223 -0.029 0.000 2.012 12 L HA -0.237 4.103 4.340 0.000 0.000 0.210 12 L C 2.595 179.442 176.870 -0.038 0.000 1.073 12 L CA 1.627 56.445 54.840 -0.037 0.000 0.748 12 L CB -0.511 41.517 42.059 -0.051 0.000 0.891 12 L HN 0.265 nan 8.230 nan 0.000 0.431 13 K N -0.049 120.332 120.400 -0.032 0.000 2.127 13 K HA -0.209 4.111 4.320 0.000 0.000 0.208 13 K C 2.013 178.605 176.600 -0.013 0.000 1.047 13 K CA 1.378 57.651 56.287 -0.023 0.000 0.927 13 K CB -0.248 32.241 32.500 -0.018 0.000 0.716 13 K HN 0.385 nan 8.250 nan 0.000 0.450 14 E N 0.489 120.677 120.200 -0.020 0.000 2.072 14 E HA -0.084 4.267 4.350 0.000 0.000 0.190 14 E C 2.235 178.844 176.600 0.016 0.000 0.982 14 E CA 0.656 57.049 56.400 -0.011 0.000 0.803 14 E CB -0.197 29.477 29.700 -0.042 0.000 0.755 14 E HN 0.316 nan 8.360 nan 0.000 0.453 15 I N 1.363 121.923 120.570 -0.016 0.000 2.226 15 I HA -0.313 3.857 4.170 0.000 0.000 0.245 15 I C 2.565 178.739 176.117 0.096 0.000 1.100 15 I CA 1.234 62.543 61.300 0.015 0.000 1.374 15 I CB -0.205 37.761 38.000 -0.058 0.000 1.057 15 I HN 0.072 nan 8.210 nan 0.000 0.413 16 Q N 0.404 120.224 119.800 0.034 0.000 2.084 16 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 16 Q C 2.454 178.473 176.000 0.033 0.000 0.978 16 Q CA 1.743 57.556 55.803 0.017 0.000 0.844 16 Q CB -0.331 28.394 28.738 -0.022 0.000 0.898 16 Q HN 0.601 nan 8.270 nan 0.000 0.426 17 A N 0.386 123.234 122.820 0.047 0.000 1.969 17 A HA -0.173 4.148 4.320 0.000 0.000 0.218 17 A C 1.836 179.470 177.584 0.084 0.000 1.169 17 A CA 1.011 53.076 52.037 0.046 0.000 0.635 17 A CB -0.669 18.357 19.000 0.043 0.000 0.810 17 A HN 0.494 nan 8.150 nan 0.000 0.445 18 F N 0.386 120.321 119.950 -0.024 0.000 2.206 18 F HA -0.045 4.482 4.527 0.000 0.000 0.298 18 F C 1.816 177.631 175.800 0.025 0.000 1.090 18 F CA 1.464 59.458 58.000 -0.010 0.000 1.323 18 F CB -0.100 38.876 39.000 -0.041 0.000 1.028 18 F HN 0.157 nan 8.300 nan 0.000 0.492 19 I N 1.052 121.616 120.570 -0.010 0.000 2.252 19 I HA -0.190 3.980 4.170 0.000 0.000 0.245 19 I C 0.917 176.960 176.117 -0.123 0.000 1.102 19 I CA 0.690 61.941 61.300 -0.083 0.000 1.385 19 I CB -0.439 37.582 38.000 0.035 0.000 1.064 19 I HN 0.012 nan 8.210 nan 0.000 0.414 20 R N 0.823 121.274 120.500 -0.081 0.000 2.390 20 R HA 0.354 4.695 4.340 0.000 0.000 0.291 20 R C 0.679 176.918 176.300 -0.101 0.000 1.070 20 R CA 0.713 56.765 56.100 -0.080 0.000 1.014 20 R CB 1.214 31.483 30.300 -0.052 0.000 1.007 20 R HN 0.204 nan 8.270 nan 0.000 0.466 21 S N 0.667 116.304 115.700 -0.105 0.000 1.337 21 S HA -0.118 4.352 4.470 0.000 0.000 0.251 21 S C -0.348 174.159 174.600 -0.156 0.000 0.730 21 S CA -0.081 58.051 58.200 -0.114 0.000 1.068 21 S CB -0.637 62.496 63.200 -0.112 0.000 1.153 21 S HN 0.672 nan 8.310 nan 0.000 0.493 22 R N 2.928 123.289 120.500 -0.231 0.000 2.604 22 R HA 0.709 5.049 4.340 0.000 0.000 0.287 22 R C 0.279 176.512 176.300 -0.112 0.000 0.970 22 R CA 0.261 56.247 56.100 -0.189 0.000 0.946 22 R CB 1.062 31.191 30.300 -0.285 0.000 1.127 22 R HN 0.700 nan 8.270 nan 0.000 0.473 23 T N -2.196 112.322 114.554 -0.059 0.000 2.902 23 T HA 0.200 4.551 4.350 0.000 0.000 0.280 23 T C 1.222 175.868 174.700 -0.090 0.000 0.992 23 T CA -0.657 61.425 62.100 -0.030 0.000 1.015 23 T CB 1.191 70.083 68.868 0.039 0.000 1.044 23 T HN 0.331 nan 8.240 nan 0.000 0.520 24 S N 0.079 115.733 115.700 -0.077 0.000 2.374 24 S HA -0.170 4.300 4.470 0.000 0.000 0.227 24 S C 1.489 175.991 174.600 -0.164 0.000 1.037 24 S CA 1.578 59.691 58.200 -0.145 0.000 1.024 24 S CB -1.004 62.143 63.200 -0.088 0.000 0.861 24 S HN 0.792 nan 8.310 nan 0.000 0.456 25 Y N 2.780 122.976 120.300 -0.173 0.000 2.228 25 Y HA -0.252 4.298 4.550 0.000 0.000 0.285 25 Y C 1.633 177.426 175.900 -0.177 0.000 1.178 25 Y CA 1.810 59.822 58.100 -0.146 0.000 1.202 25 Y CB -0.466 37.951 38.460 -0.073 0.000 0.974 25 Y HN 0.184 nan 8.280 nan 0.000 0.527 26 D N -0.532 119.789 120.400 -0.132 0.000 2.219 26 D HA -0.137 4.504 4.640 0.000 0.000 0.205 26 D C 2.248 178.255 176.300 -0.488 0.000 0.970 26 D CA 1.342 55.221 54.000 -0.201 0.000 0.851 26 D CB -0.168 40.615 40.800 -0.028 0.000 0.943 26 D HN 0.374 nan 8.370 nan 0.000 0.488 27 V N 0.938 120.396 119.914 -0.760 0.000 2.809 27 V HA -0.100 4.020 4.120 0.000 0.000 0.256 27 V C 1.430 177.249 176.094 -0.459 0.000 1.080 27 V CA 0.530 62.297 62.300 -0.888 0.000 1.102 27 V CB -0.360 30.979 31.823 -0.805 0.000 0.705 27 V HN 0.126 nan 8.190 nan 0.000 0.475 28 L N 0.974 121.916 121.223 -0.469 0.000 2.436 28 L HA 0.292 4.632 4.340 0.000 0.000 0.265 28 L C -1.848 174.857 176.870 -0.275 0.000 1.168 28 L CA -1.646 52.905 54.840 -0.480 0.000 0.815 28 L CB -0.124 41.550 42.059 -0.643 0.000 1.109 28 L HN 0.097 nan 8.230 nan 0.000 0.462 29 P HA 0.061 nan 4.420 nan 0.000 0.274 29 P C 0.626 177.978 177.300 0.087 0.000 1.256 29 P CA -0.485 62.616 63.100 0.001 0.000 0.795 29 P CB 0.492 32.232 31.700 0.066 0.000 1.038 30 T N -3.075 111.521 114.554 0.070 0.000 2.951 30 T HA -0.019 4.331 4.350 0.000 0.000 0.268 30 T C 0.730 175.490 174.700 0.099 0.000 1.073 30 T CA 0.997 63.140 62.100 0.071 0.000 1.134 30 T CB -0.307 68.587 68.868 0.042 0.000 0.884 30 T HN 0.328 nan 8.240 nan 0.000 0.479 31 S N 0.580 116.348 115.700 0.113 0.000 2.647 31 S HA 0.647 5.117 4.470 0.000 0.000 0.300 31 S C -1.197 173.472 174.600 0.116 0.000 1.129 31 S CA -1.152 57.071 58.200 0.038 0.000 1.029 31 S CB 0.415 63.614 63.200 -0.002 0.000 1.007 31 S HN 0.501 nan 8.310 nan 0.000 0.484 32 F N 2.085 122.017 119.950 -0.030 0.000 2.631 32 F HA 0.658 5.185 4.527 0.001 0.000 0.308 32 F C -0.698 175.087 175.800 -0.025 0.000 1.097 32 F CA -1.293 56.690 58.000 -0.028 0.000 0.952 32 F CB 1.117 40.093 39.000 -0.040 0.000 1.307 32 F HN 0.531 nan 8.300 nan 0.000 0.450 33 R N 2.269 122.858 120.500 0.148 0.000 2.441 33 R HA 0.686 5.026 4.340 0.000 0.000 0.284 33 R C -1.812 174.608 176.300 0.199 0.000 1.070 33 R CA -0.693 55.456 56.100 0.081 0.000 1.047 33 R CB 1.324 31.669 30.300 0.075 0.000 1.016 33 R HN 0.878 nan 8.270 nan 0.000 0.477 34 L N 5.946 127.226 121.223 0.094 0.000 2.404 34 L HA 0.453 4.794 4.340 0.000 0.000 0.272 34 L C -1.317 175.575 176.870 0.036 0.000 0.980 34 L CA -0.361 54.540 54.840 0.102 0.000 0.836 34 L CB 1.629 43.757 42.059 0.116 0.000 1.238 34 L HN 0.637 nan 8.230 nan 0.000 0.408 35 I N 5.618 126.206 120.570 0.030 0.000 2.342 35 I HA 0.476 4.646 4.170 0.000 0.000 0.291 35 I C -0.502 175.607 176.117 -0.013 0.000 1.010 35 I CA -0.525 60.793 61.300 0.030 0.000 1.308 35 I CB 1.529 39.556 38.000 0.045 0.000 1.400 35 I HN 0.326 nan 8.210 nan 0.000 0.488 36 V N 6.940 126.893 119.914 0.066 0.000 2.680 36 V HA 0.463 4.583 4.120 0.000 0.000 0.309 36 V C -0.449 175.866 176.094 0.369 0.000 1.052 36 V CA -0.673 61.686 62.300 0.098 0.000 0.908 36 V CB 2.067 33.909 31.823 0.032 0.000 1.001 36 V HN 0.430 nan 8.190 nan 0.000 0.431 37 F N 1.660 121.679 119.950 0.115 0.000 2.467 37 F HA 0.341 4.869 4.527 0.002 0.000 0.336 37 F C 0.348 176.231 175.800 0.138 0.000 1.123 37 F CA -0.930 57.135 58.000 0.108 0.000 0.964 37 F CB 1.892 40.950 39.000 0.097 0.000 1.136 37 F HN 0.525 nan 8.300 nan 0.000 0.447 38 D N 2.553 123.126 120.400 0.289 0.000 2.533 38 D HA -0.033 4.607 4.640 0.000 0.000 0.236 38 D C 1.093 177.463 176.300 0.116 0.000 1.137 38 D CA 0.031 54.146 54.000 0.192 0.000 0.867 38 D CB 1.570 42.429 40.800 0.099 0.000 1.170 38 D HN 0.334 nan 8.370 nan 0.000 0.474 39 V N 1.808 121.755 119.914 0.055 0.000 3.078 39 V HA -0.120 4.000 4.120 0.000 0.000 0.265 39 V C 1.880 177.945 176.094 -0.049 0.000 1.122 39 V CA 1.666 63.964 62.300 -0.003 0.000 1.141 39 V CB -1.565 30.219 31.823 -0.066 0.000 0.735 39 V HN 0.745 nan 8.190 nan 0.000 0.498 40 T N -2.314 112.192 114.554 -0.081 0.000 3.122 40 T HA 0.355 4.705 4.350 0.000 0.000 0.250 40 T C 0.459 174.983 174.700 -0.292 0.000 1.067 40 T CA -0.213 61.789 62.100 -0.164 0.000 0.966 40 T CB -0.466 68.307 68.868 -0.158 0.000 1.002 40 T HN 0.353 nan 8.240 nan 0.000 0.542 41 L N 1.832 122.936 121.223 -0.197 0.000 2.426 41 L HA 0.355 4.695 4.340 0.000 0.000 0.271 41 L C 0.221 176.959 176.870 -0.221 0.000 1.169 41 L CA -0.804 53.893 54.840 -0.238 0.000 0.836 41 L CB 0.230 42.205 42.059 -0.140 0.000 1.112 41 L HN 0.210 nan 8.230 nan 0.000 0.465 42 F N 1.258 121.230 119.950 0.037 0.000 2.553 42 F HA -0.027 4.499 4.527 -0.000 0.000 0.356 42 F C 1.534 177.393 175.800 0.098 0.000 1.142 42 F CA -0.297 57.745 58.000 0.069 0.000 1.322 42 F CB 0.301 39.326 39.000 0.042 0.000 1.126 42 F HN 0.192 nan 8.300 nan 0.000 0.599 43 V N 1.669 121.801 119.914 0.363 0.000 2.370 43 V HA -0.352 3.768 4.120 0.000 0.000 0.252 43 V C 2.394 178.631 176.094 0.238 0.000 1.068 43 V CA 2.326 64.844 62.300 0.364 0.000 1.061 43 V CB -0.569 31.504 31.823 0.416 0.000 0.656 43 V HN 0.764 nan 8.190 nan 0.000 0.455 44 K N 0.489 121.006 120.400 0.196 0.000 2.032 44 K HA -0.176 4.145 4.320 0.000 0.000 0.209 44 K C 2.052 178.696 176.600 0.073 0.000 1.048 44 K CA 2.485 58.834 56.287 0.104 0.000 0.927 44 K CB -0.912 31.625 32.500 0.062 0.000 0.712 44 K HN 0.505 nan 8.250 nan 0.000 0.441 45 T N 0.068 114.683 114.554 0.103 0.000 2.857 45 T HA -0.044 4.306 4.350 0.000 0.000 0.266 45 T C 1.943 176.616 174.700 -0.045 0.000 1.048 45 T CA 1.367 63.484 62.100 0.028 0.000 1.139 45 T CB -0.316 68.575 68.868 0.038 0.000 0.874 45 T HN 0.207 nan 8.240 nan 0.000 0.455 46 S N 1.785 117.478 115.700 -0.012 0.000 2.353 46 S HA -0.052 4.419 4.470 0.000 0.000 0.222 46 S C 2.038 176.699 174.600 0.102 0.000 1.035 46 S CA 1.085 59.285 58.200 -0.000 0.000 1.025 46 S CB -0.594 62.763 63.200 0.262 0.000 0.902 46 S HN 0.327 nan 8.310 nan 0.000 0.440 47 L N 1.165 122.410 121.223 0.037 0.000 2.042 47 L HA -0.127 4.214 4.340 0.000 0.000 0.210 47 L C 2.626 179.485 176.870 -0.018 0.000 1.076 47 L CA 1.065 55.865 54.840 -0.067 0.000 0.749 47 L CB -0.595 41.333 42.059 -0.219 0.000 0.893 47 L HN 0.235 nan 8.230 nan 0.000 0.432 48 S N -0.120 115.570 115.700 -0.016 0.000 2.348 48 S HA -0.156 4.314 4.470 0.000 0.000 0.221 48 S C 1.965 176.580 174.600 0.025 0.000 1.033 48 S CA 1.289 59.484 58.200 -0.007 0.000 1.010 48 S CB -0.357 62.835 63.200 -0.013 0.000 0.891 48 S HN 0.272 nan 8.310 nan 0.000 0.442 49 L N 0.972 122.207 121.223 0.020 0.000 2.046 49 L HA -0.127 4.213 4.340 0.000 0.000 0.208 49 L C 2.287 179.281 176.870 0.207 0.000 1.077 49 L CA 1.061 55.941 54.840 0.067 0.000 0.747 49 L CB -0.570 41.433 42.059 -0.094 0.000 0.896 49 L HN 0.288 nan 8.230 nan 0.000 0.432 50 L N -1.046 120.342 121.223 0.275 0.000 2.017 50 L HA -0.225 4.115 4.340 0.000 0.000 0.208 50 L C 2.629 179.583 176.870 0.140 0.000 1.073 50 L CA 1.574 56.568 54.840 0.257 0.000 0.745 50 L CB -0.877 41.328 42.059 0.243 0.000 0.894 50 L HN 0.238 nan 8.230 nan 0.000 0.432 51 T N 0.903 115.513 114.554 0.094 0.000 2.684 51 T HA -0.141 4.209 4.350 0.000 0.000 0.267 51 T C 1.676 176.418 174.700 0.069 0.000 1.036 51 T CA 1.626 63.765 62.100 0.066 0.000 1.148 51 T CB -0.192 68.695 68.868 0.030 0.000 0.863 51 T HN 0.306 nan 8.240 nan 0.000 0.436 52 L N -0.759 120.504 121.223 0.068 0.000 2.591 52 L HA 0.333 4.673 4.340 0.000 0.000 0.228 52 L C 0.725 177.637 176.870 0.069 0.000 1.133 52 L CA 1.091 55.967 54.840 0.061 0.000 0.880 52 L CB -0.963 41.123 42.059 0.046 0.000 1.033 52 L HN 0.138 nan 8.230 nan 0.000 0.450 53 N N 0.890 119.643 118.700 0.089 0.000 2.203 53 N HA 0.062 4.803 4.740 0.000 0.000 0.207 53 N C -0.409 175.145 175.510 0.073 0.000 1.130 53 N CA -0.107 52.996 53.050 0.087 0.000 0.861 53 N CB 0.160 38.718 38.487 0.119 0.000 1.005 53 N HN 0.302 nan 8.380 nan 0.000 0.507 54 N N 0.512 119.253 118.700 0.069 0.000 2.738 54 N HA -0.155 4.585 4.740 0.000 0.000 0.249 54 N C -1.350 174.189 175.510 0.048 0.000 1.047 54 N CA 0.651 53.734 53.050 0.055 0.000 0.707 54 N CB -0.967 37.548 38.487 0.047 0.000 0.937 54 N HN 0.453 nan 8.380 nan 0.000 0.545 55 I N -5.006 115.598 120.570 0.057 0.000 3.002 55 I HA 0.635 4.806 4.170 0.000 0.000 0.310 55 I C 0.972 177.117 176.117 0.046 0.000 1.087 55 I CA -1.126 60.199 61.300 0.041 0.000 1.017 55 I CB 1.946 39.968 38.000 0.036 0.000 1.226 55 I HN -0.160 nan 8.210 nan 0.000 0.443 56 V N -0.382 119.548 119.914 0.027 0.000 3.346 56 V HA 0.461 4.582 4.120 0.000 0.000 0.309 56 V C 0.249 176.378 176.094 0.058 0.000 1.457 56 V CA 0.551 62.877 62.300 0.044 0.000 1.069 56 V CB -0.997 30.831 31.823 0.008 0.000 0.944 56 V HN 0.989 nan 8.190 nan 0.000 0.449 57 S N -0.981 114.730 115.700 0.019 0.000 2.611 57 S HA 0.921 5.391 4.470 0.000 0.000 0.268 57 S C -0.827 173.693 174.600 -0.133 0.000 1.156 57 S CA -0.144 58.050 58.200 -0.010 0.000 0.817 57 S CB 1.617 64.821 63.200 0.007 0.000 1.122 57 S HN 1.856 nan 8.310 nan 0.000 0.466 58 A N 1.037 123.728 122.820 -0.215 0.000 2.540 58 A HA 0.857 5.177 4.320 0.000 0.000 0.297 58 A C -3.336 174.141 177.584 -0.179 0.000 1.056 58 A CA -1.498 50.306 52.037 -0.389 0.000 0.700 58 A CB 1.261 19.527 19.000 -1.223 0.000 1.280 58 A HN 0.605 nan 8.150 nan 0.000 0.398 59 P HA 0.356 nan 4.420 nan 0.000 0.269 59 P C -0.687 176.696 177.300 0.139 0.000 1.209 59 P CA 0.179 63.394 63.100 0.190 0.000 0.776 59 P CB 0.531 32.422 31.700 0.319 0.000 0.876 60 L N 2.164 123.450 121.223 0.105 0.000 2.325 60 L HA 0.482 4.822 4.340 0.000 0.000 0.279 60 L C 0.242 177.236 176.870 0.206 0.000 1.054 60 L CA -0.534 54.368 54.840 0.102 0.000 0.804 60 L CB 1.499 43.535 42.059 -0.038 0.000 1.200 60 L HN 0.439 nan 8.230 nan 0.000 0.436 61 W N 3.735 125.051 121.300 0.028 0.000 2.532 61 W HA 0.239 4.899 4.660 -0.000 0.000 0.321 61 W C -1.171 175.345 176.519 -0.005 0.000 1.037 61 W CA -0.579 56.786 57.345 0.034 0.000 1.220 61 W CB 1.973 31.475 29.460 0.070 0.000 1.361 61 W HN 0.464 nan 8.180 nan 0.000 0.468 62 D N 3.367 123.434 120.400 -0.555 0.000 2.373 62 D HA 0.098 4.738 4.640 0.000 0.000 0.227 62 D C 0.320 176.153 176.300 -0.779 0.000 1.091 62 D CA 0.105 53.792 54.000 -0.522 0.000 0.840 62 D CB 1.838 42.409 40.800 -0.382 0.000 1.060 62 D HN 0.276 nan 8.370 nan 0.000 0.502 63 S N 3.307 118.732 115.700 -0.459 0.000 2.539 63 S HA 0.070 4.540 4.470 0.000 0.000 0.221 63 S C 1.058 175.575 174.600 -0.138 0.000 0.987 63 S CA -0.181 57.837 58.200 -0.303 0.000 0.929 63 S CB 0.088 63.333 63.200 0.074 0.000 0.832 63 S HN 0.393 nan 8.310 nan 0.000 0.492 64 E N 1.342 121.442 120.200 -0.166 0.000 2.086 64 E HA 0.178 4.529 4.350 0.000 0.000 0.190 64 E C 2.032 178.552 176.600 -0.133 0.000 0.975 64 E CA 1.124 57.457 56.400 -0.112 0.000 0.813 64 E CB -0.291 29.350 29.700 -0.098 0.000 0.768 64 E HN 0.596 nan 8.360 nan 0.000 0.457 65 A N 0.707 123.399 122.820 -0.213 0.000 2.095 65 A HA 0.002 4.322 4.320 0.000 0.000 0.212 65 A C 0.426 177.863 177.584 -0.244 0.000 1.162 65 A CA 0.328 52.244 52.037 -0.202 0.000 0.753 65 A CB -0.143 18.727 19.000 -0.216 0.000 0.840 65 A HN 0.227 nan 8.150 nan 0.000 0.468 66 N N -0.544 117.908 118.700 -0.413 0.000 2.727 66 N HA -0.122 4.618 4.740 0.000 0.000 0.251 66 N C -1.042 174.029 175.510 -0.731 0.000 1.040 66 N CA 1.081 53.818 53.050 -0.521 0.000 0.712 66 N CB -0.996 37.531 38.487 0.067 0.000 0.912 66 N HN 0.625 nan 8.380 nan 0.000 0.545 67 K N 0.480 120.264 120.400 -1.027 0.000 2.443 67 K HA 0.269 4.589 4.320 0.000 0.000 0.252 67 K C -0.295 176.055 176.600 -0.417 0.000 0.933 67 K CA -0.907 55.073 56.287 -0.511 0.000 0.792 67 K CB 1.458 33.790 32.500 -0.279 0.000 1.185 67 K HN 0.089 nan 8.250 nan 0.000 0.425 68 F N 2.098 122.004 119.950 -0.073 0.000 2.623 68 F HA -0.104 4.423 4.527 0.000 0.000 0.381 68 F C 0.501 176.268 175.800 -0.055 0.000 1.081 68 F CA 0.774 58.821 58.000 0.077 0.000 1.293 68 F CB 0.530 39.569 39.000 0.064 0.000 1.006 68 F HN 0.673 nan 8.300 nan 0.000 0.578 69 A N 4.390 126.759 122.820 -0.752 0.000 2.624 69 A HA 0.639 4.959 4.320 0.000 0.000 0.287 69 A C 0.523 177.664 177.584 -0.737 0.000 1.087 69 A CA 0.321 51.998 52.037 -0.599 0.000 0.964 69 A CB -0.725 18.081 19.000 -0.322 0.000 1.231 69 A HN 1.983 nan 8.150 nan 0.000 0.551 70 G N -1.020 106.905 108.800 -1.457 0.000 2.479 70 G HA2 0.263 4.223 3.960 0.000 0.000 0.686 70 G HA3 0.263 4.223 3.960 0.000 0.000 0.686 70 G C -1.427 173.243 174.900 -0.384 0.000 1.295 70 G CA -0.609 44.024 45.100 -0.778 0.000 0.922 70 G HN 0.828 nan 8.290 nan 0.000 0.582 71 L N 0.062 121.263 121.223 -0.037 0.000 2.287 71 L HA 0.777 5.117 4.340 0.000 0.000 0.287 71 L C 0.046 176.919 176.870 0.004 0.000 1.022 71 L CA -0.926 53.964 54.840 0.083 0.000 0.814 71 L CB 1.393 43.556 42.059 0.174 0.000 1.217 71 L HN 0.848 nan 8.230 nan 0.000 0.420 72 L N 5.068 126.287 121.223 -0.006 0.000 2.290 72 L HA 0.693 5.033 4.340 0.000 0.000 0.284 72 L C 0.182 177.058 176.870 0.009 0.000 1.078 72 L CA 0.547 55.375 54.840 -0.019 0.000 0.815 72 L CB 1.013 43.097 42.059 0.042 0.000 1.162 72 L HN 0.848 nan 8.230 nan 0.000 0.435 73 T N 1.626 116.177 114.554 -0.004 0.000 2.838 73 T HA 0.343 4.693 4.350 0.000 0.000 0.292 73 T C 0.925 175.686 174.700 0.102 0.000 1.113 73 T CA -0.886 61.247 62.100 0.055 0.000 1.008 73 T CB 0.917 69.808 68.868 0.038 0.000 1.259 73 T HN 0.444 nan 8.240 nan 0.000 0.520 74 M N 0.678 120.378 119.600 0.167 0.000 2.213 74 M HA 0.078 4.558 4.480 0.000 0.000 0.263 74 M C 2.728 179.137 176.300 0.181 0.000 1.062 74 M CA 1.885 57.341 55.300 0.260 0.000 1.105 74 M CB -2.150 30.557 32.600 0.179 0.000 1.385 74 M HN 0.937 nan 8.290 nan 0.000 0.417 75 A N 0.944 123.821 122.820 0.095 0.000 1.958 75 A HA -0.236 4.084 4.320 0.000 0.000 0.221 75 A C 1.900 179.504 177.584 0.032 0.000 1.178 75 A CA 2.173 54.251 52.037 0.068 0.000 0.642 75 A CB -0.892 18.134 19.000 0.044 0.000 0.816 75 A HN 0.532 nan 8.150 nan 0.000 0.453 76 D N -0.960 119.394 120.400 -0.076 0.000 2.097 76 D HA -0.154 4.486 4.640 0.000 0.000 0.195 76 D C 1.742 177.943 176.300 -0.166 0.000 0.989 76 D CA 1.582 55.458 54.000 -0.207 0.000 0.827 76 D CB -0.347 40.186 40.800 -0.445 0.000 0.966 76 D HN 0.602 nan 8.370 nan 0.000 0.456 77 F N 1.214 121.236 119.950 0.119 0.000 2.128 77 F HA -0.131 4.396 4.527 0.000 0.000 0.295 77 F C 2.712 178.604 175.800 0.152 0.000 1.100 77 F CA 0.267 58.352 58.000 0.141 0.000 1.260 77 F CB -0.866 38.212 39.000 0.130 0.000 1.009 77 F HN -0.228 nan 8.300 nan 0.000 0.476 78 V N 0.817 120.914 119.914 0.306 0.000 2.317 78 V HA -0.365 3.756 4.120 0.000 0.000 0.251 78 V C 2.087 178.308 176.094 0.211 0.000 1.065 78 V CA 2.179 64.617 62.300 0.230 0.000 1.049 78 V CB -0.689 31.241 31.823 0.179 0.000 0.651 78 V HN 0.377 nan 8.190 nan 0.000 0.450 79 N N -0.291 118.513 118.700 0.174 0.000 2.142 79 N HA -0.113 4.627 4.740 0.000 0.000 0.186 79 N C 1.777 177.438 175.510 0.251 0.000 1.023 79 N CA 1.573 54.725 53.050 0.170 0.000 0.852 79 N CB -0.465 38.086 38.487 0.106 0.000 0.998 79 N HN 0.474 nan 8.380 nan 0.000 0.424 80 V N 0.854 120.928 119.914 0.267 0.000 2.535 80 V HA 0.014 4.134 4.120 0.000 0.000 0.246 80 V C 1.959 178.284 176.094 0.384 0.000 1.045 80 V CA 0.715 63.233 62.300 0.362 0.000 1.058 80 V CB -0.233 31.778 31.823 0.314 0.000 0.689 80 V HN 0.124 nan 8.190 nan 0.000 0.461 81 I N 0.354 121.125 120.570 0.335 0.000 2.163 81 I HA -0.221 3.950 4.170 0.000 0.000 0.243 81 I C 2.714 179.100 176.117 0.448 0.000 1.085 81 I CA 2.154 63.677 61.300 0.371 0.000 1.347 81 I CB -0.552 37.678 38.000 0.383 0.000 1.044 81 I HN 0.294 nan 8.210 nan 0.000 0.408 82 K N 0.848 121.472 120.400 0.373 0.000 2.057 82 K HA -0.260 4.060 4.320 0.000 0.000 0.207 82 K C 2.261 179.093 176.600 0.387 0.000 1.049 82 K CA 1.847 58.336 56.287 0.336 0.000 0.931 82 K CB -0.579 32.068 32.500 0.245 0.000 0.714 82 K HN 0.424 nan 8.250 nan 0.000 0.440 83 Y N -0.198 120.257 120.300 0.259 0.000 2.097 83 Y HA -0.348 4.202 4.550 0.000 0.000 0.282 83 Y C 2.175 178.222 175.900 0.244 0.000 1.152 83 Y CA 1.846 60.081 58.100 0.225 0.000 1.136 83 Y CB -0.385 38.210 38.460 0.226 0.000 0.975 83 Y HN 0.043 nan 8.280 nan 0.000 0.498 84 Y N -0.532 119.720 120.300 -0.081 0.000 2.165 84 Y HA -0.319 4.231 4.550 0.001 0.000 0.286 84 Y C 2.331 178.156 175.900 -0.126 0.000 1.155 84 Y CA 2.101 60.066 58.100 -0.225 0.000 1.164 84 Y CB -0.945 37.455 38.460 -0.101 0.000 0.978 84 Y HN 0.264 nan 8.280 nan 0.000 0.513 85 Y N 0.116 120.488 120.300 0.119 0.000 2.274 85 Y HA -0.285 4.265 4.550 0.001 0.000 0.290 85 Y C 2.413 178.296 175.900 -0.028 0.000 1.145 85 Y CA 1.834 59.950 58.100 0.027 0.000 1.203 85 Y CB -0.278 38.208 38.460 0.043 0.000 0.984 85 Y HN 0.220 nan 8.280 nan 0.000 0.533 86 Q N -1.377 118.529 119.800 0.176 0.000 2.187 86 Q HA -0.104 4.237 4.340 0.000 0.000 0.199 86 Q C 2.127 178.143 176.000 0.026 0.000 0.957 86 Q CA 1.585 57.455 55.803 0.112 0.000 0.857 86 Q CB -0.048 28.788 28.738 0.163 0.000 0.929 86 Q HN 0.476 nan 8.270 nan 0.000 0.453 87 S N -1.418 114.248 115.700 -0.056 0.000 2.524 87 S HA 0.155 4.625 4.470 0.000 0.000 0.215 87 S C 0.687 175.192 174.600 -0.158 0.000 0.986 87 S CA -0.535 57.604 58.200 -0.102 0.000 0.911 87 S CB 0.767 63.874 63.200 -0.155 0.000 0.805 87 S HN -0.027 nan 8.310 nan 0.000 0.501 88 S N 0.642 116.229 115.700 -0.188 0.000 2.525 88 S HA 0.557 5.027 4.470 0.000 0.000 0.290 88 S C 0.641 175.135 174.600 -0.177 0.000 1.152 88 S CA -0.651 57.451 58.200 -0.163 0.000 1.072 88 S CB 1.492 64.586 63.200 -0.177 0.000 1.027 88 S HN 0.307 nan 8.310 nan 0.000 0.500 89 S N 2.919 118.468 115.700 -0.252 0.000 2.528 89 S HA 0.249 4.719 4.470 0.000 0.000 0.219 89 S C -0.381 173.807 174.600 -0.687 0.000 0.985 89 S CA 0.217 58.111 58.200 -0.510 0.000 0.914 89 S CB -0.127 62.645 63.200 -0.714 0.000 0.776 89 S HN 0.658 nan 8.310 nan 0.000 0.526 90 F N 1.508 121.390 119.950 -0.114 0.000 2.375 90 F HA 0.383 4.911 4.527 0.001 0.000 0.361 90 F C -1.839 173.878 175.800 -0.139 0.000 1.117 90 F CA -2.357 55.578 58.000 -0.107 0.000 1.037 90 F CB 1.118 40.062 39.000 -0.093 0.000 1.192 90 F HN -0.086 nan 8.300 nan 0.000 0.452 91 P HA -0.186 nan 4.420 nan 0.000 0.215 91 P C 0.979 178.233 177.300 -0.076 0.000 1.157 91 P CA 1.430 64.468 63.100 -0.104 0.000 0.868 91 P CB 0.246 31.913 31.700 -0.055 0.000 0.788 92 E N -0.542 119.650 120.200 -0.013 0.000 2.511 92 E HA 0.064 4.414 4.350 0.000 0.000 0.196 92 E C 1.749 178.307 176.600 -0.070 0.000 1.066 92 E CA 0.592 56.971 56.400 -0.035 0.000 0.871 92 E CB -0.500 29.189 29.700 -0.018 0.000 0.863 92 E HN 0.218 nan 8.360 nan 0.000 0.520 93 A N 1.778 124.574 122.820 -0.040 0.000 1.930 93 A HA -0.136 4.184 4.320 0.000 0.000 0.217 93 A C 2.223 179.780 177.584 -0.045 0.000 1.175 93 A CA 0.760 52.777 52.037 -0.033 0.000 0.627 93 A CB -0.564 18.445 19.000 0.015 0.000 0.815 93 A HN 0.246 nan 8.150 nan 0.000 0.443 94 I N 0.121 120.646 120.570 -0.075 0.000 2.236 94 I HA -0.318 3.852 4.170 0.000 0.000 0.249 94 I C 2.447 178.216 176.117 -0.581 0.000 1.102 94 I CA 1.608 62.786 61.300 -0.204 0.000 1.365 94 I CB -0.111 37.779 38.000 -0.182 0.000 1.051 94 I HN 0.301 nan 8.210 nan 0.000 0.420 95 A N -0.353 122.115 122.820 -0.586 0.000 2.178 95 A HA -0.152 4.169 4.320 0.000 0.000 0.218 95 A C 1.974 179.169 177.584 -0.650 0.000 1.157 95 A CA 1.304 52.818 52.037 -0.872 0.000 0.689 95 A CB -0.598 18.138 19.000 -0.440 0.000 0.787 95 A HN 0.491 nan 8.150 nan 0.000 0.465 96 E N 0.026 119.930 120.200 -0.493 0.000 2.409 96 E HA -0.102 4.248 4.350 0.000 0.000 0.198 96 E C 1.638 177.825 176.600 -0.688 0.000 1.024 96 E CA 0.449 56.571 56.400 -0.464 0.000 0.861 96 E CB -0.396 29.113 29.700 -0.318 0.000 0.788 96 E HN 0.784 nan 8.360 nan 0.000 0.521 97 I N 1.263 121.363 120.570 -0.783 0.000 2.208 97 I HA -0.290 3.880 4.170 0.000 0.000 0.245 97 I C 1.796 177.736 176.117 -0.295 0.000 1.097 97 I CA 1.143 62.038 61.300 -0.675 0.000 1.363 97 I CB -0.236 37.525 38.000 -0.398 0.000 1.051 97 I HN -0.047 nan 8.210 nan 0.000 0.413 98 D N 1.244 121.500 120.400 -0.240 0.000 2.191 98 D HA -0.213 4.428 4.640 0.000 0.000 0.195 98 D C 2.001 178.288 176.300 -0.021 0.000 1.003 98 D CA 1.363 55.331 54.000 -0.053 0.000 0.867 98 D CB -0.141 40.611 40.800 -0.080 0.000 0.926 98 D HN 0.429 nan 8.370 nan 0.000 0.450 99 K N -0.619 119.697 120.400 -0.141 0.000 2.400 99 K HA 0.052 4.372 4.320 0.000 0.000 0.194 99 K C 0.704 177.435 176.600 0.219 0.000 1.033 99 K CA -0.224 56.020 56.287 -0.072 0.000 1.021 99 K CB 0.155 32.549 32.500 -0.176 0.000 0.808 99 K HN 0.180 nan 8.250 nan 0.000 0.505 100 F N 2.595 122.632 119.950 0.145 0.000 2.602 100 F HA -0.032 4.496 4.527 0.000 0.000 0.367 100 F C 1.178 177.123 175.800 0.241 0.000 1.126 100 F CA -0.498 57.605 58.000 0.172 0.000 1.321 100 F CB 0.419 39.487 39.000 0.114 0.000 1.094 100 F HN -0.111 nan 8.300 nan 0.000 0.594 101 R N 2.002 122.715 120.500 0.356 0.000 2.549 101 R HA 0.201 4.541 4.340 0.000 0.000 0.267 101 R C 0.744 177.097 176.300 0.088 0.000 1.045 101 R CA -1.029 55.141 56.100 0.117 0.000 1.115 101 R CB 0.604 30.864 30.300 -0.066 0.000 1.121 101 R HN 0.498 nan 8.270 nan 0.000 0.543 102 L N 1.527 122.776 121.223 0.043 0.000 2.079 102 L HA -0.181 4.159 4.340 0.000 0.000 0.210 102 L C 2.078 178.931 176.870 -0.028 0.000 1.081 102 L CA 1.342 56.205 54.840 0.038 0.000 0.752 102 L CB -0.920 41.175 42.059 0.062 0.000 0.896 102 L HN 0.604 nan 8.230 nan 0.000 0.433 103 L N -0.129 121.064 121.223 -0.050 0.000 1.990 103 L HA -0.145 4.195 4.340 0.000 0.000 0.213 103 L C 2.340 179.148 176.870 -0.102 0.000 1.072 103 L CA 2.288 57.081 54.840 -0.079 0.000 0.755 103 L CB -1.359 40.653 42.059 -0.079 0.000 0.889 103 L HN 0.299 nan 8.230 nan 0.000 0.432 104 G N -1.447 107.284 108.800 -0.115 0.000 2.509 104 G HA2 -0.209 3.751 3.960 0.000 0.000 0.218 104 G HA3 -0.209 3.751 3.960 0.000 0.000 0.218 104 G C 1.556 176.244 174.900 -0.355 0.000 1.124 104 G CA 0.739 45.700 45.100 -0.230 0.000 0.776 104 G HN 0.391 nan 8.290 nan 0.000 0.547 105 L N 0.244 121.336 121.223 -0.218 0.000 2.131 105 L HA 0.173 4.513 4.340 0.000 0.000 0.206 105 L C 2.840 179.633 176.870 -0.128 0.000 1.087 105 L CA 1.142 55.889 54.840 -0.155 0.000 0.767 105 L CB -0.154 41.894 42.059 -0.019 0.000 0.917 105 L HN 0.057 nan 8.230 nan 0.000 0.441 106 R N -0.750 119.678 120.500 -0.120 0.000 2.115 106 R HA -0.124 4.217 4.340 0.000 0.000 0.226 106 R C 2.058 178.298 176.300 -0.101 0.000 1.100 106 R CA 0.999 57.036 56.100 -0.105 0.000 0.980 106 R CB -0.335 29.902 30.300 -0.104 0.000 0.875 106 R HN 0.298 nan 8.270 nan 0.000 0.445 107 E N 1.144 121.271 120.200 -0.122 0.000 2.051 107 E HA -0.120 4.230 4.350 0.000 0.000 0.192 107 E C 1.994 178.532 176.600 -0.103 0.000 0.991 107 E CA 1.068 57.401 56.400 -0.112 0.000 0.799 107 E CB -0.275 29.353 29.700 -0.120 0.000 0.748 107 E HN -0.012 nan 8.360 nan 0.000 0.449 108 V N 1.245 121.079 119.914 -0.132 0.000 2.231 108 V HA -0.295 3.825 4.120 0.000 0.000 0.248 108 V C 2.187 178.258 176.094 -0.039 0.000 1.054 108 V CA 2.382 64.651 62.300 -0.053 0.000 1.015 108 V CB -0.602 31.231 31.823 0.018 0.000 0.638 108 V HN 0.362 nan 8.190 nan 0.000 0.444 109 E N -0.595 119.586 120.200 -0.033 0.000 2.233 109 E HA -0.315 4.036 4.350 0.000 0.000 0.199 109 E C 2.317 178.885 176.600 -0.054 0.000 1.004 109 E CA 1.458 57.839 56.400 -0.033 0.000 0.819 109 E CB -0.162 29.519 29.700 -0.032 0.000 0.738 109 E HN 0.428 nan 8.360 nan 0.000 0.478 110 R N 1.240 121.704 120.500 -0.060 0.000 2.057 110 R HA -0.069 4.271 4.340 0.000 0.000 0.229 110 R C 2.047 178.309 176.300 -0.062 0.000 1.136 110 R CA 1.255 57.321 56.100 -0.056 0.000 0.952 110 R CB 0.128 30.395 30.300 -0.056 0.000 0.848 110 R HN -0.055 nan 8.270 nan 0.000 0.430 111 K N 0.694 121.052 120.400 -0.070 0.000 1.980 111 K HA -0.204 4.116 4.320 0.000 0.000 0.223 111 K C 2.004 178.541 176.600 -0.104 0.000 1.052 111 K CA 2.281 58.523 56.287 -0.076 0.000 0.974 111 K CB -0.745 31.711 32.500 -0.073 0.000 0.734 111 K HN 0.425 nan 8.250 nan 0.000 0.447 112 I N -1.078 119.391 120.570 -0.169 0.000 3.164 112 I HA 0.007 4.178 4.170 0.000 0.000 0.278 112 I C 0.793 176.841 176.117 -0.117 0.000 1.320 112 I CA 1.006 62.181 61.300 -0.209 0.000 1.422 112 I CB -0.909 36.861 38.000 -0.384 0.000 1.066 112 I HN 0.419 nan 8.210 nan 0.000 0.503 113 G N 1.199 109.951 108.800 -0.080 0.000 2.198 113 G HA2 -0.294 3.667 3.960 0.000 0.000 0.260 113 G HA3 -0.294 3.667 3.960 0.000 0.000 0.260 113 G C 0.751 175.632 174.900 -0.032 0.000 1.025 113 G CA 0.294 45.366 45.100 -0.048 0.000 0.769 113 G HN 0.891 nan 8.290 nan 0.000 0.507 114 A N -0.826 121.975 122.820 -0.033 0.000 2.251 114 A HA 0.686 5.007 4.320 0.000 0.000 0.209 114 A C 0.858 178.438 177.584 -0.005 0.000 1.187 114 A CA 0.945 52.975 52.037 -0.011 0.000 0.823 114 A CB 0.275 19.275 19.000 -0.000 0.000 0.846 114 A HN 1.223 nan 8.150 nan 0.000 0.486 115 I N 0.308 120.869 120.570 -0.014 0.000 2.607 115 I HA 0.401 4.572 4.170 0.000 0.000 0.290 115 I C -2.663 173.450 176.117 -0.008 0.000 1.129 115 I CA -2.511 58.782 61.300 -0.012 0.000 1.042 115 I CB 2.338 40.322 38.000 -0.027 0.000 1.242 115 I HN -0.029 nan 8.210 nan 0.000 0.421 116 P HA 0.212 nan 4.420 nan 0.000 0.270 116 P C -2.256 175.047 177.300 0.004 0.000 1.227 116 P CA -0.686 62.420 63.100 0.011 0.000 0.788 116 P CB -0.069 31.648 31.700 0.027 0.000 0.926 117 P HA 0.000 nan 4.420 nan 0.000 0.213 117 P C 0.034 177.341 177.300 0.011 0.000 1.176 117 P CA 1.257 64.358 63.100 0.002 0.000 0.894 117 P CB 0.101 31.804 31.700 0.005 0.000 0.771 118 E N -0.077 120.145 120.200 0.037 0.000 2.319 118 E HA 0.167 4.517 4.350 0.000 0.000 0.268 118 E C 0.108 176.768 176.600 0.100 0.000 1.050 118 E CA 0.015 56.452 56.400 0.062 0.000 0.878 118 E CB 0.401 30.152 29.700 0.085 0.000 1.066 118 E HN 0.069 nan 8.360 nan 0.000 0.406 119 T N -0.316 114.315 114.554 0.129 0.000 2.987 119 T HA 0.346 4.697 4.350 0.000 0.000 0.288 119 T C 0.677 175.604 174.700 0.379 0.000 0.981 119 T CA -0.661 61.574 62.100 0.225 0.000 1.031 119 T CB -1.330 67.656 68.868 0.197 0.000 0.976 119 T HN 0.257 nan 8.240 nan 0.000 0.612 120 I N 4.694 125.453 120.570 0.314 0.000 2.906 120 I HA 0.241 4.411 4.170 0.000 0.000 0.302 120 I C 0.177 176.513 176.117 0.365 0.000 1.220 120 I CA -0.001 61.480 61.300 0.302 0.000 1.441 120 I CB -0.639 37.467 38.000 0.176 0.000 1.336 120 I HN 0.747 nan 8.210 nan 0.000 0.565 121 Y N 4.636 124.964 120.300 0.047 0.000 2.677 121 Y HA 0.789 5.339 4.550 0.001 0.000 0.334 121 Y C -1.203 174.714 175.900 0.029 0.000 1.196 121 Y CA -1.888 56.200 58.100 -0.020 0.000 1.059 121 Y CB 0.651 39.054 38.460 -0.094 0.000 1.315 121 Y HN 0.383 nan 8.280 nan 0.000 0.455 122 V N -1.422 118.443 119.914 -0.082 0.000 3.102 122 V HA 0.591 4.711 4.120 0.000 0.000 0.312 122 V C -0.685 175.426 176.094 0.027 0.000 1.135 122 V CA -1.032 61.229 62.300 -0.064 0.000 1.022 122 V CB 1.638 33.510 31.823 0.081 0.000 1.056 122 V HN 1.195 nan 8.190 nan 0.000 0.436 123 H N 3.191 122.162 119.070 -0.165 0.000 2.848 123 H HA 0.304 4.860 4.556 0.001 0.000 0.341 123 H C -1.942 173.241 175.328 -0.242 0.000 1.060 123 H CA -0.451 55.383 56.048 -0.358 0.000 1.444 123 H CB 1.753 30.944 29.762 -0.952 0.000 1.446 123 H HN 0.518 nan 8.280 nan 0.000 0.583 124 P HA -0.176 nan 4.420 nan 0.000 0.220 124 P C 0.760 178.096 177.300 0.059 0.000 1.148 124 P CA 1.264 64.315 63.100 -0.082 0.000 0.803 124 P CB 0.293 31.934 31.700 -0.098 0.000 0.782 125 M N -2.533 117.207 119.600 0.233 0.000 2.495 125 M HA 0.087 4.567 4.480 0.000 0.000 0.237 125 M C 0.464 176.784 176.300 0.034 0.000 1.131 125 M CA -0.081 55.282 55.300 0.104 0.000 1.032 125 M CB -1.594 31.025 32.600 0.032 0.000 1.513 125 M HN 0.119 nan 8.290 nan 0.000 0.488 126 H N 0.312 119.423 119.070 0.068 0.000 2.836 126 H HA 0.068 4.624 4.556 0.001 0.000 0.368 126 H C 0.732 176.040 175.328 -0.033 0.000 1.164 126 H CA -0.128 55.908 56.048 -0.020 0.000 1.425 126 H CB 0.626 30.372 29.762 -0.026 0.000 1.414 126 H HN 0.121 nan 8.280 nan 0.000 0.614 127 S N 1.423 117.175 115.700 0.088 0.000 2.573 127 S HA -0.122 4.348 4.470 0.000 0.000 0.297 127 S C 1.425 176.015 174.600 -0.016 0.000 1.280 127 S CA -0.568 57.633 58.200 0.003 0.000 1.061 127 S CB 0.219 63.401 63.200 -0.030 0.000 0.812 127 S HN 0.508 nan 8.310 nan 0.000 0.500 128 L N 5.431 126.620 121.223 -0.057 0.000 2.127 128 L HA -0.068 4.273 4.340 0.000 0.000 0.211 128 L C 2.170 179.005 176.870 -0.058 0.000 1.089 128 L CA 2.282 57.078 54.840 -0.072 0.000 0.757 128 L CB -0.807 41.189 42.059 -0.105 0.000 0.899 128 L HN 0.921 nan 8.230 nan 0.000 0.434 129 M N -0.529 119.034 119.600 -0.061 0.000 2.117 129 M HA -0.194 4.286 4.480 0.000 0.000 0.262 129 M C 1.701 177.957 176.300 -0.075 0.000 1.065 129 M CA 1.734 56.992 55.300 -0.071 0.000 1.114 129 M CB -0.691 31.866 32.600 -0.073 0.000 1.361 129 M HN 0.269 nan 8.290 nan 0.000 0.408 130 D N 0.043 120.403 120.400 -0.067 0.000 2.144 130 D HA -0.056 4.584 4.640 0.000 0.000 0.199 130 D C 1.961 178.223 176.300 -0.063 0.000 0.984 130 D CA 1.650 55.601 54.000 -0.081 0.000 0.834 130 D CB -0.367 40.359 40.800 -0.123 0.000 0.955 130 D HN 0.504 nan 8.370 nan 0.000 0.465 131 A N 0.204 123.000 122.820 -0.039 0.000 1.930 131 A HA -0.150 4.171 4.320 0.000 0.000 0.217 131 A C 2.495 180.057 177.584 -0.035 0.000 1.175 131 A CA 1.038 53.055 52.037 -0.033 0.000 0.627 131 A CB -0.794 18.186 19.000 -0.034 0.000 0.815 131 A HN 0.332 nan 8.150 nan 0.000 0.443 132 C N -0.758 118.513 119.300 -0.048 0.000 2.446 132 C HA -0.012 4.448 4.460 0.000 0.000 0.277 132 C C 2.625 177.582 174.990 -0.054 0.000 1.275 132 C CA 0.905 59.892 59.018 -0.052 0.000 1.727 132 C CB -1.494 26.201 27.740 -0.076 0.000 2.010 132 C HN 0.625 nan 8.230 nan 0.000 0.486 133 L N 1.219 122.402 121.223 -0.068 0.000 2.017 133 L HA -0.151 4.189 4.340 0.000 0.000 0.208 133 L C 2.890 179.777 176.870 0.028 0.000 1.073 133 L CA 1.708 56.533 54.840 -0.024 0.000 0.745 133 L CB -0.785 41.258 42.059 -0.028 0.000 0.894 133 L HN 0.323 nan 8.230 nan 0.000 0.432 134 A N -0.699 122.118 122.820 -0.004 0.000 1.972 134 A HA -0.237 4.083 4.320 0.000 0.000 0.219 134 A C 2.309 179.909 177.584 0.028 0.000 1.169 134 A CA 1.712 53.751 52.037 0.003 0.000 0.635 134 A CB -0.456 18.526 19.000 -0.030 0.000 0.810 134 A HN 0.379 nan 8.150 nan 0.000 0.446 135 M N -0.850 118.766 119.600 0.026 0.000 2.132 135 M HA -0.113 4.367 4.480 0.000 0.000 0.263 135 M C 2.458 178.795 176.300 0.063 0.000 1.065 135 M CA 1.769 57.093 55.300 0.039 0.000 1.122 135 M CB -0.058 32.559 32.600 0.029 0.000 1.365 135 M HN 0.502 nan 8.290 nan 0.000 0.411 136 S N 0.008 115.759 115.700 0.084 0.000 2.383 136 S HA -0.194 4.276 4.470 0.000 0.000 0.227 136 S C 1.894 176.571 174.600 0.129 0.000 1.026 136 S CA 1.595 59.882 58.200 0.145 0.000 0.981 136 S CB -0.234 63.122 63.200 0.259 0.000 0.818 136 S HN 0.466 nan 8.310 nan 0.000 0.472 137 K N 0.852 121.316 120.400 0.106 0.000 2.026 137 K HA -0.077 4.244 4.320 0.000 0.000 0.208 137 K C 1.611 178.244 176.600 0.054 0.000 1.048 137 K CA 1.511 57.843 56.287 0.074 0.000 0.929 137 K CB -0.243 32.291 32.500 0.057 0.000 0.713 137 K HN 0.613 nan 8.250 nan 0.000 0.439 138 S N -0.581 115.152 115.700 0.055 0.000 2.232 138 S HA 0.123 4.593 4.470 0.000 0.000 0.240 138 S C 1.357 175.989 174.600 0.053 0.000 1.224 138 S CA -0.298 57.932 58.200 0.050 0.000 1.019 138 S CB 0.305 63.538 63.200 0.054 0.000 1.039 138 S HN 0.329 nan 8.310 nan 0.000 0.439 139 R N -0.368 120.163 120.500 0.050 0.000 2.167 139 R HA 0.486 4.826 4.340 0.000 0.000 0.195 139 R C 1.847 178.178 176.300 0.051 0.000 1.027 139 R CA 1.415 57.545 56.100 0.050 0.000 1.114 139 R CB -1.109 29.217 30.300 0.044 0.000 1.075 139 R HN 0.892 nan 8.270 nan 0.000 0.538 140 A N 0.554 123.405 122.820 0.053 0.000 1.477 140 A HA -0.504 3.817 4.320 0.000 0.000 0.224 140 A C 1.319 178.932 177.584 0.048 0.000 0.593 140 A CA 3.221 55.291 52.037 0.056 0.000 1.095 140 A CB -1.414 17.621 19.000 0.059 0.000 1.465 140 A HN 0.598 nan 8.150 nan 0.000 0.719 141 R N -2.997 117.530 120.500 0.044 0.000 4.037 141 R HA -0.250 4.091 4.340 0.000 0.000 0.418 141 R C 0.410 176.732 176.300 0.036 0.000 0.701 141 R CA 2.259 58.382 56.100 0.039 0.000 1.660 141 R CB -0.920 29.400 30.300 0.034 0.000 2.238 141 R HN 0.874 nan 8.270 nan 0.000 0.429 142 R N -0.103 120.419 120.500 0.038 0.000 2.651 142 R HA 0.639 4.979 4.340 0.000 0.000 0.278 142 R C -1.134 175.187 176.300 0.034 0.000 1.010 142 R CA -0.706 55.412 56.100 0.030 0.000 0.896 142 R CB 2.378 32.698 30.300 0.033 0.000 1.211 142 R HN 0.071 nan 8.270 nan 0.000 0.456 143 I N 3.345 123.923 120.570 0.012 0.000 2.533 143 I HA 0.447 4.617 4.170 0.000 0.000 0.290 143 I C -2.469 173.633 176.117 -0.024 0.000 1.056 143 I CA -2.678 58.630 61.300 0.013 0.000 1.057 143 I CB 2.725 40.730 38.000 0.008 0.000 1.240 143 I HN 0.417 nan 8.210 nan 0.000 0.423 144 P HA 0.162 nan 4.420 nan 0.000 0.276 144 P C -1.110 176.118 177.300 -0.120 0.000 1.235 144 P CA -0.063 62.941 63.100 -0.160 0.000 0.772 144 P CB 0.698 32.121 31.700 -0.460 0.000 0.871 145 L N 5.065 126.218 121.223 -0.117 0.000 2.268 145 L HA 0.437 4.777 4.340 0.000 0.000 0.289 145 L C 0.399 177.199 176.870 -0.118 0.000 1.064 145 L CA -0.375 54.408 54.840 -0.094 0.000 0.824 145 L CB 0.113 42.116 42.059 -0.093 0.000 1.202 145 L HN 0.211 nan 8.230 nan 0.000 0.433 146 I N 1.755 122.273 120.570 -0.086 0.000 2.608 146 I HA 0.508 4.678 4.170 0.000 0.000 0.295 146 I C -0.655 175.382 176.117 -0.133 0.000 1.049 146 I CA -0.392 60.846 61.300 -0.103 0.000 1.063 146 I CB 2.415 40.339 38.000 -0.127 0.000 1.248 146 I HN 0.447 nan 8.210 nan 0.000 0.424 147 D N 3.152 123.462 120.400 -0.149 0.000 2.533 147 D HA 0.676 5.316 4.640 0.000 0.000 0.247 147 D C -1.252 175.032 176.300 -0.028 0.000 1.056 147 D CA -0.230 53.664 54.000 -0.176 0.000 1.054 147 D CB 2.984 43.626 40.800 -0.264 0.000 1.400 147 D HN 0.382 nan 8.370 nan 0.000 0.533 148 V N -0.691 119.237 119.914 0.023 0.000 3.001 148 V HA 0.638 4.758 4.120 0.000 0.000 0.314 148 V C -1.105 175.016 176.094 0.045 0.000 1.099 148 V CA -0.775 61.553 62.300 0.046 0.000 0.989 148 V CB 1.970 33.828 31.823 0.058 0.000 1.040 148 V HN 0.481 nan 8.190 nan 0.000 0.434 149 D N 2.587 123.015 120.400 0.047 0.000 2.443 149 D HA 0.465 5.105 4.640 0.000 0.000 0.221 149 D C 1.263 177.585 176.300 0.038 0.000 1.097 149 D CA 0.523 54.547 54.000 0.039 0.000 0.865 149 D CB 1.281 42.105 40.800 0.041 0.000 1.034 149 D HN 0.869 nan 8.370 nan 0.000 0.511 150 G N 3.380 112.200 108.800 0.034 0.000 2.485 150 G HA2 -0.321 3.639 3.960 0.000 0.000 0.221 150 G HA3 -0.321 3.639 3.960 0.000 0.000 0.221 150 G C 1.279 176.194 174.900 0.026 0.000 1.115 150 G CA 0.781 45.899 45.100 0.030 0.000 0.751 150 G HN 0.519 nan 8.290 nan 0.000 0.567 151 E N 0.230 120.444 120.200 0.024 0.000 2.204 151 E HA -0.064 4.287 4.350 0.000 0.000 0.194 151 E C 2.450 179.065 176.600 0.025 0.000 0.989 151 E CA 1.825 58.238 56.400 0.022 0.000 0.824 151 E CB -0.020 29.691 29.700 0.019 0.000 0.756 151 E HN 0.510 nan 8.360 nan 0.000 0.477 152 T N -5.918 108.655 114.554 0.032 0.000 3.009 152 T HA 0.321 4.671 4.350 0.000 0.000 0.267 152 T C 1.507 176.231 174.700 0.040 0.000 0.942 152 T CA 0.248 62.370 62.100 0.037 0.000 0.883 152 T CB 0.526 69.422 68.868 0.048 0.000 1.192 152 T HN 0.230 nan 8.240 nan 0.000 0.524 153 G N 1.537 110.362 108.800 0.041 0.000 2.168 153 G HA2 -0.286 3.674 3.960 0.000 0.000 0.263 153 G HA3 -0.286 3.674 3.960 0.000 0.000 0.263 153 G C 0.228 175.162 174.900 0.057 0.000 0.977 153 G CA 0.312 45.436 45.100 0.040 0.000 0.659 153 G HN 0.743 nan 8.290 nan 0.000 0.533 154 S N 1.094 116.847 115.700 0.089 0.000 2.533 154 S HA 0.335 4.806 4.470 0.000 0.000 0.282 154 S C 0.634 175.338 174.600 0.174 0.000 1.304 154 S CA -0.132 58.166 58.200 0.163 0.000 1.063 154 S CB 0.511 63.834 63.200 0.205 0.000 0.881 154 S HN 0.465 nan 8.310 nan 0.000 0.493 155 E N 2.561 122.906 120.200 0.242 0.000 2.338 155 E HA 0.127 4.478 4.350 0.000 0.000 0.272 155 E C -0.339 176.400 176.600 0.232 0.000 1.029 155 E CA 0.081 56.606 56.400 0.208 0.000 0.872 155 E CB 0.742 30.558 29.700 0.194 0.000 1.015 155 E HN 0.490 nan 8.360 nan 0.000 0.417 156 M N 4.343 123.993 119.600 0.084 0.000 2.066 156 M HA 0.297 4.778 4.480 0.000 0.000 0.340 156 M C -1.152 175.133 176.300 -0.025 0.000 1.053 156 M CA -0.547 54.758 55.300 0.008 0.000 0.983 156 M CB 0.488 33.075 32.600 -0.021 0.000 1.520 156 M HN 0.463 nan 8.290 nan 0.000 0.428 157 I N 5.815 126.361 120.570 -0.040 0.000 2.347 157 I HA 0.066 4.236 4.170 0.000 0.000 0.294 157 I C 0.874 176.971 176.117 -0.034 0.000 1.090 157 I CA -0.429 60.839 61.300 -0.053 0.000 1.314 157 I CB 0.863 38.854 38.000 -0.015 0.000 1.423 157 I HN 0.576 nan 8.210 nan 0.000 0.503 158 V N 3.916 123.819 119.914 -0.019 0.000 2.446 158 V HA -0.034 4.086 4.120 0.000 0.000 0.244 158 V C 0.948 177.146 176.094 0.173 0.000 1.039 158 V CA 1.059 63.404 62.300 0.076 0.000 1.045 158 V CB 0.014 31.881 31.823 0.073 0.000 0.681 158 V HN 0.830 nan 8.190 nan 0.000 0.459 159 S N -2.359 113.364 115.700 0.040 0.000 2.683 159 S HA 0.598 5.068 4.470 0.000 0.000 0.269 159 S C -1.982 172.575 174.600 -0.072 0.000 1.165 159 S CA -0.350 57.848 58.200 -0.004 0.000 0.840 159 S CB 1.874 64.950 63.200 -0.206 0.000 1.169 159 S HN -0.080 nan 8.310 nan 0.000 0.490 160 V N 2.014 121.874 119.914 -0.089 0.000 2.623 160 V HA 0.643 4.764 4.120 0.000 0.000 0.304 160 V C -1.234 174.806 176.094 -0.089 0.000 1.054 160 V CA -0.552 61.705 62.300 -0.071 0.000 0.882 160 V CB 1.512 33.318 31.823 -0.028 0.000 1.002 160 V HN 0.736 nan 8.190 nan 0.000 0.424 161 L N 3.651 124.826 121.223 -0.080 0.000 2.329 161 L HA 0.777 5.117 4.340 0.000 0.000 0.279 161 L C 0.197 177.042 176.870 -0.041 0.000 1.014 161 L CA 0.516 55.303 54.840 -0.089 0.000 0.814 161 L CB 2.181 44.173 42.059 -0.112 0.000 1.257 161 L HN 0.731 nan 8.230 nan 0.000 0.424 162 T N 2.299 116.838 114.554 -0.026 0.000 2.888 162 T HA 0.256 4.606 4.350 0.000 0.000 0.284 162 T C 0.769 175.488 174.700 0.032 0.000 1.017 162 T CA -0.418 61.696 62.100 0.022 0.000 1.022 162 T CB 1.598 70.501 68.868 0.059 0.000 1.013 162 T HN 0.716 nan 8.240 nan 0.000 0.465 163 Q N 2.371 122.201 119.800 0.051 0.000 2.224 163 Q HA -0.168 4.173 4.340 0.000 0.000 0.203 163 Q C 1.541 177.579 176.000 0.063 0.000 0.970 163 Q CA 1.388 57.219 55.803 0.046 0.000 0.865 163 Q CB -0.526 28.239 28.738 0.045 0.000 0.922 163 Q HN 0.851 nan 8.270 nan 0.000 0.445 164 Y N 1.871 122.163 120.300 -0.013 0.000 2.070 164 Y HA -0.225 4.325 4.550 0.001 0.000 0.280 164 Y C 2.571 178.474 175.900 0.004 0.000 1.148 164 Y CA 1.629 59.720 58.100 -0.015 0.000 1.125 164 Y CB -0.025 38.430 38.460 -0.008 0.000 0.975 164 Y HN -0.073 nan 8.280 nan 0.000 0.492 165 R N 0.789 121.241 120.500 -0.079 0.000 2.103 165 R HA -0.210 4.130 4.340 0.000 0.000 0.242 165 R C 2.259 178.487 176.300 -0.119 0.000 1.142 165 R CA 2.004 58.011 56.100 -0.155 0.000 0.960 165 R CB -1.014 29.248 30.300 -0.063 0.000 0.858 165 R HN 0.557 nan 8.270 nan 0.000 0.439 166 I N 0.588 121.121 120.570 -0.061 0.000 2.179 166 I HA -0.314 3.856 4.170 0.000 0.000 0.242 166 I C 2.363 178.532 176.117 0.086 0.000 1.088 166 I CA 1.229 62.543 61.300 0.023 0.000 1.357 166 I CB -0.345 37.663 38.000 0.013 0.000 1.051 166 I HN 0.126 nan 8.210 nan 0.000 0.409 167 L N 0.577 121.793 121.223 -0.012 0.000 2.093 167 L HA -0.220 4.120 4.340 0.000 0.000 0.208 167 L C 2.639 179.506 176.870 -0.006 0.000 1.085 167 L CA 1.379 56.231 54.840 0.021 0.000 0.755 167 L CB -0.494 41.497 42.059 -0.113 0.000 0.904 167 L HN 0.231 nan 8.230 nan 0.000 0.435 168 K N 0.085 120.344 120.400 -0.235 0.000 2.097 168 K HA -0.230 4.090 4.320 0.000 0.000 0.205 168 K C 2.159 178.745 176.600 -0.025 0.000 1.050 168 K CA 1.333 57.489 56.287 -0.219 0.000 0.938 168 K CB -0.215 32.018 32.500 -0.445 0.000 0.718 168 K HN 0.104 nan 8.250 nan 0.000 0.442 169 F N 1.399 121.290 119.950 -0.098 0.000 2.095 169 F HA -0.224 4.303 4.527 0.001 0.000 0.298 169 F C 1.727 177.550 175.800 0.039 0.000 1.104 169 F CA 1.617 59.607 58.000 -0.016 0.000 1.232 169 F CB -0.050 38.953 39.000 0.004 0.000 0.987 169 F HN -0.018 nan 8.300 nan 0.000 0.475 170 I N -0.837 119.803 120.570 0.117 0.000 2.179 170 I HA -0.337 3.833 4.170 0.000 0.000 0.242 170 I C 2.700 178.713 176.117 -0.174 0.000 1.088 170 I CA 1.518 62.815 61.300 -0.006 0.000 1.357 170 I CB -0.826 37.268 38.000 0.158 0.000 1.051 170 I HN 0.130 nan 8.210 nan 0.000 0.409 171 S N 0.333 116.030 115.700 -0.006 0.000 2.383 171 S HA -0.174 4.296 4.470 0.000 0.000 0.229 171 S C 2.002 176.502 174.600 -0.168 0.000 1.030 171 S CA 1.522 59.708 58.200 -0.025 0.000 1.002 171 S CB -0.154 63.084 63.200 0.065 0.000 0.829 171 S HN 0.314 nan 8.310 nan 0.000 0.467 172 M N 0.480 119.960 119.600 -0.200 0.000 2.558 172 M HA 0.126 4.606 4.480 0.000 0.000 0.255 172 M C 0.881 177.010 176.300 -0.284 0.000 1.113 172 M CA 0.570 55.743 55.300 -0.212 0.000 1.097 172 M CB 0.060 32.564 32.600 -0.159 0.000 1.426 172 M HN 0.288 nan 8.290 nan 0.000 0.488 173 N N -1.460 116.985 118.700 -0.426 0.000 2.168 173 N HA 0.140 4.880 4.740 0.000 0.000 0.216 173 N C -0.587 174.513 175.510 -0.683 0.000 1.259 173 N CA 0.087 52.811 53.050 -0.543 0.000 0.902 173 N CB 1.369 39.430 38.487 -0.711 0.000 1.079 173 N HN 0.197 nan 8.380 nan 0.000 0.507 174 C N 2.986 121.915 119.300 -0.617 0.000 2.294 174 C HA 0.243 4.703 4.460 0.000 0.000 0.319 174 C C 1.760 176.521 174.990 -0.380 0.000 1.164 174 C CA -0.966 57.707 59.018 -0.576 0.000 1.497 174 C CB 0.484 27.859 27.740 -0.608 0.000 2.061 174 C HN 0.386 nan 8.230 nan 0.000 0.438 175 K N 1.186 121.410 120.400 -0.294 0.000 2.209 175 K HA -0.152 4.168 4.320 0.000 0.000 0.204 175 K C 0.886 177.369 176.600 -0.194 0.000 1.048 175 K CA 1.684 57.849 56.287 -0.203 0.000 0.940 175 K CB 0.148 32.556 32.500 -0.154 0.000 0.729 175 K HN 0.554 nan 8.250 nan 0.000 0.451 176 E N 1.309 121.376 120.200 -0.221 0.000 2.401 176 E HA -0.132 4.218 4.350 0.000 0.000 0.199 176 E C 1.870 178.336 176.600 -0.224 0.000 1.023 176 E CA 1.640 57.926 56.400 -0.190 0.000 0.859 176 E CB -0.345 29.248 29.700 -0.179 0.000 0.780 176 E HN 0.643 nan 8.360 nan 0.000 0.523 177 T N -1.931 112.426 114.554 -0.328 0.000 2.929 177 T HA -0.092 4.258 4.350 0.000 0.000 0.271 177 T C 1.979 176.565 174.700 -0.192 0.000 1.085 177 T CA 0.958 62.806 62.100 -0.419 0.000 1.125 177 T CB -0.185 68.252 68.868 -0.718 0.000 0.874 177 T HN 0.162 nan 8.240 nan 0.000 0.494 178 A N 1.664 124.404 122.820 -0.134 0.000 2.019 178 A HA 0.220 4.540 4.320 0.000 0.000 0.219 178 A C 2.221 179.781 177.584 -0.040 0.000 1.164 178 A CA 1.261 53.261 52.037 -0.062 0.000 0.644 178 A CB -0.722 18.243 19.000 -0.058 0.000 0.805 178 A HN 0.631 nan 8.150 nan 0.000 0.449 179 M N -0.135 119.432 119.600 -0.056 0.000 2.581 179 M HA 0.228 4.708 4.480 0.000 0.000 0.224 179 M C -0.620 175.675 176.300 -0.007 0.000 1.171 179 M CA 0.273 55.555 55.300 -0.031 0.000 0.993 179 M CB -0.039 32.537 32.600 -0.040 0.000 1.685 179 M HN 0.153 nan 8.290 nan 0.000 0.479 180 L N 1.499 122.724 121.223 0.004 0.000 2.449 180 L HA 0.277 4.617 4.340 0.000 0.000 0.255 180 L C 0.798 177.698 176.870 0.050 0.000 1.167 180 L CA -0.443 54.425 54.840 0.047 0.000 1.090 180 L CB -0.147 41.963 42.059 0.084 0.000 1.385 180 L HN 0.213 nan 8.230 nan 0.000 0.411 181 R N 0.571 121.093 120.500 0.036 0.000 2.356 181 R HA 0.184 4.524 4.340 0.000 0.000 0.234 181 R C 0.133 176.451 176.300 0.029 0.000 0.929 181 R CA -0.120 55.999 56.100 0.032 0.000 1.084 181 R CB -0.345 29.968 30.300 0.021 0.000 1.105 181 R HN 0.239 nan 8.270 nan 0.000 0.515 182 V N 4.472 124.406 119.914 0.034 0.000 2.479 182 V HA 0.098 4.218 4.120 0.000 0.000 0.281 182 V C -1.973 174.125 176.094 0.007 0.000 1.031 182 V CA -1.450 60.863 62.300 0.021 0.000 1.038 182 V CB 0.658 32.498 31.823 0.030 0.000 0.981 182 V HN -0.013 nan 8.190 nan 0.000 0.478 183 P HA 0.011 nan 4.420 nan 0.000 0.265 183 P C 0.719 178.016 177.300 -0.006 0.000 1.187 183 P CA -0.213 62.892 63.100 0.007 0.000 0.766 183 P CB 0.497 32.199 31.700 0.003 0.000 0.820 184 L N 3.013 124.251 121.223 0.025 0.000 2.127 184 L HA -0.192 4.148 4.340 0.000 0.000 0.211 184 L C 1.924 178.780 176.870 -0.023 0.000 1.089 184 L CA 1.768 56.639 54.840 0.051 0.000 0.757 184 L CB -1.727 40.447 42.059 0.192 0.000 0.899 184 L HN 0.552 nan 8.230 nan 0.000 0.434 185 N N -0.207 118.460 118.700 -0.054 0.000 2.550 185 N HA -0.164 4.576 4.740 0.000 0.000 0.186 185 N C 0.831 176.248 175.510 -0.155 0.000 1.110 185 N CA 0.330 53.280 53.050 -0.167 0.000 0.912 185 N CB -0.031 38.388 38.487 -0.114 0.000 0.968 185 N HN 0.615 nan 8.380 nan 0.000 0.448 186 Q N 0.115 119.856 119.800 -0.098 0.000 2.175 186 Q HA 0.339 4.679 4.340 0.000 0.000 0.225 186 Q C -0.105 175.852 176.000 -0.072 0.000 0.837 186 Q CA -0.191 55.563 55.803 -0.081 0.000 1.032 186 Q CB 0.367 29.078 28.738 -0.044 0.000 1.137 186 Q HN 0.357 nan 8.270 nan 0.000 0.483 187 M N 0.729 120.268 119.600 -0.101 0.000 2.777 187 M HA 0.307 4.788 4.480 0.000 0.000 0.307 187 M C 0.133 176.373 176.300 -0.101 0.000 1.228 187 M CA -0.538 54.708 55.300 -0.089 0.000 0.871 187 M CB 2.250 34.753 32.600 -0.162 0.000 1.721 187 M HN 0.049 nan 8.290 nan 0.000 0.487 188 T N -1.468 113.065 114.554 -0.035 0.000 3.243 188 T HA 0.406 4.756 4.350 0.000 0.000 0.264 188 T C 0.175 174.931 174.700 0.094 0.000 1.000 188 T CA -0.530 61.555 62.100 -0.025 0.000 0.901 188 T CB -1.079 67.790 68.868 0.000 0.000 1.083 188 T HN 0.588 nan 8.240 nan 0.000 0.559 189 I N -1.063 119.576 120.570 0.116 0.000 2.612 189 I HA 0.753 4.923 4.170 0.000 0.000 0.295 189 I C 0.515 176.851 176.117 0.365 0.000 1.011 189 I CA -0.353 61.053 61.300 0.176 0.000 1.326 189 I CB 0.538 38.560 38.000 0.036 0.000 1.427 189 I HN 0.413 nan 8.210 nan 0.000 0.537 190 G N 3.323 112.250 108.800 0.211 0.000 2.690 190 G HA2 -0.117 3.843 3.960 0.000 0.000 0.686 190 G HA3 -0.117 3.843 3.960 0.000 0.000 0.686 190 G C -0.474 174.482 174.900 0.094 0.000 1.277 190 G CA -0.502 44.634 45.100 0.061 0.000 0.799 190 G HN 0.935 nan 8.290 nan 0.000 0.613 191 T N 0.704 115.189 114.554 -0.116 0.000 2.817 191 T HA 0.493 4.844 4.350 0.000 0.000 0.293 191 T C 0.388 174.945 174.700 -0.238 0.000 0.964 191 T CA 0.537 62.616 62.100 -0.035 0.000 1.085 191 T CB 1.185 70.040 68.868 -0.023 0.000 0.921 191 T HN 0.562 nan 8.240 nan 0.000 0.502 192 W N 1.741 123.055 121.300 0.024 0.000 2.534 192 W HA 0.311 4.972 4.660 0.001 0.000 0.339 192 W C 0.907 177.443 176.519 0.030 0.000 0.961 192 W CA -0.445 56.916 57.345 0.027 0.000 1.545 192 W CB 0.439 29.910 29.460 0.018 0.000 1.104 192 W HN 0.759 nan 8.180 nan 0.000 0.538 193 S N -1.048 114.782 115.700 0.215 0.000 2.688 193 S HA 0.396 4.866 4.470 0.000 0.000 0.275 193 S C 0.046 174.702 174.600 0.092 0.000 1.175 193 S CA -0.450 57.832 58.200 0.137 0.000 0.818 193 S CB 1.132 64.408 63.200 0.126 0.000 1.157 193 S HN 0.036 nan 8.310 nan 0.000 0.482 194 N N -0.145 118.598 118.700 0.072 0.000 2.716 194 N HA -0.148 4.592 4.740 0.000 0.000 0.250 194 N C -0.719 174.823 175.510 0.052 0.000 1.033 194 N CA 0.682 53.766 53.050 0.057 0.000 0.727 194 N CB -1.701 36.818 38.487 0.053 0.000 0.950 194 N HN 0.647 nan 8.380 nan 0.000 0.541 195 L N -0.233 121.021 121.223 0.052 0.000 2.426 195 L HA 0.371 4.711 4.340 0.000 0.000 0.271 195 L C 1.119 178.016 176.870 0.045 0.000 1.169 195 L CA -0.126 54.743 54.840 0.048 0.000 0.836 195 L CB 0.599 42.687 42.059 0.048 0.000 1.112 195 L HN 0.328 nan 8.230 nan 0.000 0.465 196 A N 2.534 125.383 122.820 0.049 0.000 2.343 196 A HA 0.525 4.845 4.320 0.000 0.000 0.305 196 A C 0.294 177.905 177.584 0.045 0.000 1.308 196 A CA -0.352 51.712 52.037 0.045 0.000 0.949 196 A CB -0.073 18.958 19.000 0.051 0.000 1.148 196 A HN 0.768 nan 8.150 nan 0.000 0.545 197 T N -0.689 113.880 114.554 0.026 0.000 2.940 197 T HA 0.900 5.250 4.350 0.000 0.000 0.288 197 T C -0.182 174.513 174.700 -0.009 0.000 1.045 197 T CA -0.158 61.948 62.100 0.010 0.000 1.018 197 T CB 1.898 70.766 68.868 -0.000 0.000 1.151 197 T HN 1.680 nan 8.240 nan 0.000 0.529 198 A N 0.672 123.475 122.820 -0.028 0.000 2.569 198 A HA 0.918 5.238 4.320 0.000 0.000 0.290 198 A C -0.101 177.445 177.584 -0.064 0.000 1.136 198 A CA -0.533 51.472 52.037 -0.053 0.000 0.710 198 A CB 1.286 20.244 19.000 -0.071 0.000 1.303 198 A HN 1.612 nan 8.150 nan 0.000 0.413 199 S N -0.389 115.264 115.700 -0.079 0.000 2.751 199 S HA 0.538 5.009 4.470 0.000 0.000 0.310 199 S C 0.843 175.383 174.600 -0.101 0.000 1.128 199 S CA -0.643 57.511 58.200 -0.077 0.000 0.931 199 S CB 0.772 63.934 63.200 -0.063 0.000 1.177 199 S HN 0.539 nan 8.310 nan 0.000 0.530 200 M N 0.512 120.058 119.600 -0.090 0.000 2.267 200 M HA -0.045 4.435 4.480 0.000 0.000 0.263 200 M C 1.344 177.576 176.300 -0.113 0.000 1.063 200 M CA 1.542 56.782 55.300 -0.100 0.000 1.090 200 M CB -1.724 30.831 32.600 -0.075 0.000 1.392 200 M HN 0.732 nan 8.290 nan 0.000 0.422 201 E N -0.204 119.937 120.200 -0.099 0.000 2.358 201 E HA 0.015 4.365 4.350 0.000 0.000 0.195 201 E C 0.309 176.826 176.600 -0.137 0.000 1.010 201 E CA 0.262 56.601 56.400 -0.102 0.000 0.856 201 E CB -0.246 29.409 29.700 -0.074 0.000 0.795 201 E HN 0.340 nan 8.360 nan 0.000 0.504 202 T N 2.629 117.089 114.554 -0.156 0.000 2.934 202 T HA 0.011 4.361 4.350 0.000 0.000 0.306 202 T C 0.319 174.845 174.700 -0.290 0.000 1.042 202 T CA 0.007 61.987 62.100 -0.199 0.000 1.145 202 T CB 0.445 69.205 68.868 -0.181 0.000 0.982 202 T HN -0.112 nan 8.240 nan 0.000 0.544 203 K N 2.848 123.012 120.400 -0.394 0.000 2.295 203 K HA 0.150 4.470 4.320 0.000 0.000 0.270 203 K C 1.327 177.571 176.600 -0.594 0.000 1.011 203 K CA -0.306 55.623 56.287 -0.597 0.000 0.953 203 K CB 0.908 32.761 32.500 -1.080 0.000 0.956 203 K HN 0.283 nan 8.250 nan 0.000 0.477 204 V N 2.391 122.015 119.914 -0.483 0.000 2.407 204 V HA -0.282 3.838 4.120 0.000 0.000 0.248 204 V C 2.030 177.964 176.094 -0.268 0.000 1.055 204 V CA 1.805 63.894 62.300 -0.352 0.000 1.049 204 V CB -0.914 30.769 31.823 -0.233 0.000 0.662 204 V HN 0.804 nan 8.190 nan 0.000 0.455 205 Y N -0.335 119.821 120.300 -0.241 0.000 2.315 205 Y HA -0.176 4.375 4.550 0.000 0.000 0.288 205 Y C 2.048 177.766 175.900 -0.302 0.000 1.154 205 Y CA 1.469 59.296 58.100 -0.454 0.000 1.229 205 Y CB -0.732 37.109 38.460 -1.032 0.000 0.980 205 Y HN 0.222 nan 8.280 nan 0.000 0.540 206 D N 0.483 120.718 120.400 -0.275 0.000 2.213 206 D HA -0.075 4.565 4.640 0.000 0.000 0.205 206 D C 2.294 178.548 176.300 -0.076 0.000 0.961 206 D CA 0.904 54.837 54.000 -0.112 0.000 0.853 206 D CB -0.018 40.671 40.800 -0.186 0.000 0.967 206 D HN 0.348 nan 8.370 nan 0.000 0.496 207 V N 1.179 121.024 119.914 -0.116 0.000 2.307 207 V HA -0.203 3.917 4.120 0.000 0.000 0.245 207 V C 2.550 178.659 176.094 0.026 0.000 1.045 207 V CA 1.004 63.280 62.300 -0.040 0.000 1.024 207 V CB -0.311 31.480 31.823 -0.054 0.000 0.651 207 V HN 0.196 nan 8.190 nan 0.000 0.449 208 I N 0.773 121.359 120.570 0.026 0.000 2.185 208 I HA -0.382 3.788 4.170 0.000 0.000 0.246 208 I C 2.596 178.761 176.117 0.080 0.000 1.088 208 I CA 2.433 63.777 61.300 0.074 0.000 1.347 208 I CB -0.422 37.621 38.000 0.073 0.000 1.041 208 I HN 0.492 nan 8.210 nan 0.000 0.415 209 K N 0.636 121.072 120.400 0.061 0.000 2.155 209 K HA -0.104 4.216 4.320 0.000 0.000 0.203 209 K C 1.997 178.639 176.600 0.071 0.000 1.052 209 K CA 1.156 57.491 56.287 0.080 0.000 0.948 209 K CB -0.329 32.222 32.500 0.086 0.000 0.728 209 K HN 0.221 nan 8.250 nan 0.000 0.448 210 M N 1.353 120.987 119.600 0.056 0.000 2.073 210 M HA -0.162 4.318 4.480 0.000 0.000 0.258 210 M C 2.207 178.548 176.300 0.068 0.000 1.070 210 M CA 1.816 57.149 55.300 0.056 0.000 1.103 210 M CB -0.581 32.047 32.600 0.045 0.000 1.321 210 M HN 0.120 nan 8.290 nan 0.000 0.405 211 L N -0.269 121.001 121.223 0.079 0.000 2.013 211 L HA -0.221 4.119 4.340 0.000 0.000 0.212 211 L C 2.825 179.746 176.870 0.084 0.000 1.073 211 L CA 1.451 56.343 54.840 0.087 0.000 0.753 211 L CB -1.082 41.039 42.059 0.103 0.000 0.890 211 L HN 0.333 nan 8.230 nan 0.000 0.432 212 A N -0.350 122.526 122.820 0.093 0.000 1.898 212 A HA -0.182 4.138 4.320 0.000 0.000 0.216 212 A C 2.215 179.844 177.584 0.075 0.000 1.181 212 A CA 1.513 53.605 52.037 0.092 0.000 0.620 212 A CB -0.384 18.686 19.000 0.116 0.000 0.819 212 A HN 0.449 nan 8.150 nan 0.000 0.442 213 E N -0.306 119.937 120.200 0.072 0.000 2.107 213 E HA -0.089 4.261 4.350 0.000 0.000 0.191 213 E C 1.337 177.969 176.600 0.053 0.000 0.982 213 E CA 0.905 57.341 56.400 0.061 0.000 0.809 213 E CB -0.050 29.686 29.700 0.060 0.000 0.756 213 E HN 0.444 nan 8.360 nan 0.000 0.459 214 K N 1.490 121.922 120.400 0.054 0.000 2.417 214 K HA 0.017 4.338 4.320 0.000 0.000 0.196 214 K C -0.378 176.251 176.600 0.048 0.000 1.023 214 K CA 0.011 56.327 56.287 0.049 0.000 1.122 214 K CB -0.273 32.257 32.500 0.049 0.000 0.850 214 K HN 0.210 nan 8.250 nan 0.000 0.521 215 N N 2.261 120.993 118.700 0.053 0.000 2.836 215 N HA -0.220 4.520 4.740 0.000 0.000 0.316 215 N C -0.369 175.172 175.510 0.050 0.000 1.134 215 N CA 0.671 53.754 53.050 0.055 0.000 0.768 215 N CB -1.164 37.354 38.487 0.051 0.000 1.012 215 N HN 0.315 nan 8.380 nan 0.000 0.590 216 I N -3.757 116.847 120.570 0.056 0.000 3.074 216 I HA 0.554 4.724 4.170 0.000 0.000 0.310 216 I C 0.420 176.572 176.117 0.059 0.000 1.153 216 I CA -1.155 60.176 61.300 0.052 0.000 0.993 216 I CB 2.117 40.150 38.000 0.055 0.000 1.237 216 I HN 0.282 nan 8.210 nan 0.000 0.443 217 S N 0.963 116.694 115.700 0.052 0.000 2.517 217 S HA 0.679 5.150 4.470 0.000 0.000 0.214 217 S C 0.543 175.184 174.600 0.067 0.000 0.991 217 S CA 0.189 58.418 58.200 0.049 0.000 0.906 217 S CB 0.149 63.361 63.200 0.021 0.000 0.789 217 S HN 1.061 nan 8.310 nan 0.000 0.513 218 A N 0.572 123.451 122.820 0.098 0.000 2.604 218 A HA 0.691 5.011 4.320 0.000 0.000 0.295 218 A C -1.481 176.212 177.584 0.182 0.000 1.067 218 A CA -0.667 51.460 52.037 0.149 0.000 0.683 218 A CB 1.372 20.495 19.000 0.206 0.000 1.281 218 A HN 0.283 nan 8.150 nan 0.000 0.407 219 V N 2.907 122.932 119.914 0.185 0.000 2.531 219 V HA 0.568 4.688 4.120 0.000 0.000 0.301 219 V C -2.415 173.741 176.094 0.103 0.000 1.034 219 V CA -1.601 60.788 62.300 0.148 0.000 0.865 219 V CB 1.969 33.856 31.823 0.108 0.000 0.995 219 V HN 0.815 nan 8.190 nan 0.000 0.424 220 P HA 0.349 nan 4.420 nan 0.000 0.275 220 P C -0.757 176.471 177.300 -0.121 0.000 1.228 220 P CA -0.123 62.849 63.100 -0.214 0.000 0.786 220 P CB 1.199 32.711 31.700 -0.313 0.000 0.927 221 I N 2.510 122.990 120.570 -0.149 0.000 2.312 221 I HA 0.235 4.405 4.170 0.000 0.000 0.290 221 I C 0.723 176.779 176.117 -0.102 0.000 1.008 221 I CA -0.634 60.609 61.300 -0.096 0.000 1.226 221 I CB 1.350 39.309 38.000 -0.069 0.000 1.371 221 I HN 0.161 nan 8.210 nan 0.000 0.468 222 V N 3.074 122.943 119.914 -0.075 0.000 3.103 222 V HA 0.727 4.847 4.120 0.000 0.000 0.318 222 V C -0.555 175.510 176.094 -0.048 0.000 1.114 222 V CA -0.705 61.558 62.300 -0.061 0.000 1.020 222 V CB 1.906 33.700 31.823 -0.048 0.000 1.085 222 V HN 0.796 nan 8.190 nan 0.000 0.446 223 N N 0.048 118.726 118.700 -0.038 0.000 2.671 223 N HA 0.354 5.094 4.740 0.000 0.000 0.303 223 N C 0.982 176.479 175.510 -0.022 0.000 1.277 223 N CA -0.107 52.925 53.050 -0.031 0.000 0.933 223 N CB 0.774 39.245 38.487 -0.028 0.000 1.190 223 N HN 0.869 nan 8.380 nan 0.000 0.600 224 S N -1.517 114.172 115.700 -0.018 0.000 2.469 224 S HA -0.105 4.365 4.470 0.000 0.000 0.238 224 S C 0.816 175.412 174.600 -0.007 0.000 0.998 224 S CA 0.885 59.078 58.200 -0.012 0.000 0.957 224 S CB -0.584 62.609 63.200 -0.011 0.000 0.764 224 S HN 0.700 nan 8.310 nan 0.000 0.514 225 E N 0.629 120.825 120.200 -0.007 0.000 2.474 225 E HA 0.293 4.644 4.350 0.000 0.000 0.195 225 E C 1.053 177.654 176.600 0.001 0.000 1.039 225 E CA 0.135 56.534 56.400 -0.001 0.000 0.881 225 E CB 0.068 29.767 29.700 -0.002 0.000 0.970 225 E HN 0.676 nan 8.360 nan 0.000 0.486 226 G N 2.546 111.344 108.800 -0.004 0.000 2.137 226 G HA2 -0.288 3.672 3.960 0.000 0.000 0.237 226 G HA3 -0.288 3.672 3.960 0.000 0.000 0.237 226 G C 0.390 175.285 174.900 -0.007 0.000 1.002 226 G CA 0.624 45.723 45.100 -0.003 0.000 0.702 226 G HN 0.323 nan 8.290 nan 0.000 0.515 227 T N -0.191 114.354 114.554 -0.014 0.000 2.869 227 T HA 0.528 4.878 4.350 0.000 0.000 0.295 227 T C 0.763 175.439 174.700 -0.040 0.000 0.987 227 T CA -0.716 61.373 62.100 -0.019 0.000 1.109 227 T CB 0.944 69.804 68.868 -0.013 0.000 0.932 227 T HN 0.585 nan 8.240 nan 0.000 0.518 228 L N 6.419 127.612 121.223 -0.050 0.000 2.433 228 L HA 0.200 4.540 4.340 0.000 0.000 0.275 228 L C 0.678 177.499 176.870 -0.082 0.000 1.128 228 L CA -0.088 54.695 54.840 -0.094 0.000 0.875 228 L CB 0.252 42.248 42.059 -0.105 0.000 1.171 228 L HN 0.890 nan 8.230 nan 0.000 0.463 229 L N 4.557 125.725 121.223 -0.092 0.000 2.362 229 L HA 0.209 4.549 4.340 0.000 0.000 0.204 229 L C 0.893 177.722 176.870 -0.068 0.000 1.060 229 L CA 0.217 55.017 54.840 -0.067 0.000 0.827 229 L CB 0.034 42.058 42.059 -0.058 0.000 1.027 229 L HN 0.674 nan 8.230 nan 0.000 0.474 230 N N -1.723 116.918 118.700 -0.099 0.000 3.517 230 N HA 0.329 5.069 4.740 0.000 0.000 0.329 230 N C -1.800 173.624 175.510 -0.143 0.000 1.569 230 N CA -0.186 52.816 53.050 -0.079 0.000 0.852 230 N CB 2.138 40.594 38.487 -0.053 0.000 1.955 230 N HN -0.198 nan 8.380 nan 0.000 0.555 231 V N 0.221 120.100 119.914 -0.058 0.000 3.078 231 V HA 0.664 4.784 4.120 0.000 0.000 0.311 231 V C -1.905 174.235 176.094 0.077 0.000 1.138 231 V CA -0.446 61.840 62.300 -0.022 0.000 1.007 231 V CB 2.017 33.888 31.823 0.080 0.000 1.045 231 V HN 0.668 nan 8.190 nan 0.000 0.432 232 Y N 3.279 123.569 120.300 -0.017 0.000 2.332 232 Y HA 0.593 5.143 4.550 0.000 0.000 0.326 232 Y C 0.164 176.083 175.900 0.032 0.000 0.978 232 Y CA -0.335 57.753 58.100 -0.020 0.000 1.205 232 Y CB 1.523 39.955 38.460 -0.047 0.000 1.131 232 Y HN 0.770 nan 8.280 nan 0.000 0.462 233 E N 1.547 121.553 120.200 -0.323 0.000 2.250 233 E HA 0.157 4.507 4.350 0.000 0.000 0.269 233 E C 0.578 177.084 176.600 -0.157 0.000 1.018 233 E CA -0.003 56.317 56.400 -0.134 0.000 0.873 233 E CB 1.567 31.222 29.700 -0.075 0.000 1.134 233 E HN 0.728 nan 8.360 nan 0.000 0.403 234 S N 0.909 116.595 115.700 -0.025 0.000 2.442 234 S HA -0.142 4.328 4.470 0.000 0.000 0.236 234 S C 1.760 176.356 174.600 -0.006 0.000 1.007 234 S CA 1.021 59.234 58.200 0.021 0.000 0.965 234 S CB -0.024 63.216 63.200 0.067 0.000 0.773 234 S HN 0.388 nan 8.310 nan 0.000 0.504 235 V N 1.817 121.699 119.914 -0.053 0.000 2.719 235 V HA -0.074 4.047 4.120 0.000 0.000 0.252 235 V C 1.763 177.809 176.094 -0.080 0.000 1.065 235 V CA 1.929 64.201 62.300 -0.046 0.000 1.086 235 V CB -0.675 31.117 31.823 -0.053 0.000 0.700 235 V HN 0.395 nan 8.190 nan 0.000 0.467 236 D N 0.239 120.511 120.400 -0.213 0.000 2.123 236 D HA -0.148 4.492 4.640 0.000 0.000 0.196 236 D C 2.205 178.454 176.300 -0.085 0.000 0.992 236 D CA 1.766 55.589 54.000 -0.295 0.000 0.833 236 D CB -0.202 40.059 40.800 -0.900 0.000 0.954 236 D HN 0.462 nan 8.370 nan 0.000 0.455 237 V N 1.544 121.438 119.914 -0.034 0.000 2.407 237 V HA -0.240 3.880 4.120 0.000 0.000 0.248 237 V C 2.541 178.632 176.094 -0.005 0.000 1.055 237 V CA 1.261 63.602 62.300 0.069 0.000 1.049 237 V CB -0.454 31.435 31.823 0.111 0.000 0.662 237 V HN 0.206 nan 8.190 nan 0.000 0.455 238 M N -0.579 119.008 119.600 -0.021 0.000 2.082 238 M HA -0.270 4.210 4.480 0.000 0.000 0.258 238 M C 2.352 178.611 176.300 -0.069 0.000 1.069 238 M CA 2.217 57.471 55.300 -0.078 0.000 1.102 238 M CB -0.579 31.998 32.600 -0.039 0.000 1.336 238 M HN 0.502 nan 8.290 nan 0.000 0.404 239 H N -0.042 118.975 119.070 -0.088 0.000 2.389 239 H HA -0.133 4.424 4.556 0.001 0.000 0.299 239 H C 1.896 177.178 175.328 -0.077 0.000 1.081 239 H CA 1.589 57.593 56.048 -0.074 0.000 1.345 239 H CB 0.012 29.738 29.762 -0.059 0.000 1.393 239 H HN 0.329 nan 8.280 nan 0.000 0.520 240 L N 1.349 122.567 121.223 -0.007 0.000 2.079 240 L HA -0.193 4.147 4.340 0.000 0.000 0.210 240 L C 2.582 179.336 176.870 -0.193 0.000 1.081 240 L CA 1.759 56.567 54.840 -0.053 0.000 0.752 240 L CB -0.499 41.573 42.059 0.021 0.000 0.896 240 L HN 0.520 nan 8.230 nan 0.000 0.433 241 I N -3.480 116.927 120.570 -0.271 0.000 4.057 241 I HA 0.154 4.324 4.170 0.000 0.000 0.334 241 I C 0.719 176.617 176.117 -0.366 0.000 1.308 241 I CA -0.511 60.516 61.300 -0.454 0.000 1.125 241 I CB -0.301 37.243 38.000 -0.761 0.000 1.034 241 I HN 0.138 nan 8.210 nan 0.000 0.401 242 Q N 1.061 120.694 119.800 -0.279 0.000 2.524 242 Q HA 0.077 4.417 4.340 0.000 0.000 0.246 242 Q C 0.111 176.010 176.000 -0.168 0.000 1.063 242 Q CA 0.437 56.117 55.803 -0.205 0.000 0.945 242 Q CB 0.038 28.671 28.738 -0.175 0.000 1.292 242 Q HN 0.277 nan 8.270 nan 0.000 0.518 243 D N -0.123 120.214 120.400 -0.104 0.000 3.028 243 D HA -0.216 4.424 4.640 0.000 0.000 0.211 243 D C 0.547 176.822 176.300 -0.041 0.000 1.136 243 D CA 2.448 56.407 54.000 -0.069 0.000 0.987 243 D CB -1.162 39.590 40.800 -0.081 0.000 1.128 243 D HN 1.176 nan 8.370 nan 0.000 0.406 244 G N 0.269 109.045 108.800 -0.041 0.000 2.130 244 G HA2 -0.256 3.704 3.960 0.000 0.000 0.216 244 G HA3 -0.256 3.704 3.960 0.000 0.000 0.216 244 G C -0.309 174.679 174.900 0.147 0.000 0.999 244 G CA 0.101 45.261 45.100 0.100 0.000 0.686 244 G HN 0.493 nan 8.290 nan 0.000 0.515 245 D N -0.267 120.136 120.400 0.005 0.000 2.499 245 D HA 0.502 5.142 4.640 0.000 0.000 0.225 245 D C 0.940 177.248 176.300 0.014 0.000 1.124 245 D CA -0.886 53.136 54.000 0.037 0.000 0.938 245 D CB -0.037 40.754 40.800 -0.015 0.000 1.014 245 D HN 0.226 nan 8.370 nan 0.000 0.517 246 Y N 0.927 121.225 120.300 -0.004 0.000 2.546 246 Y HA -0.026 4.524 4.550 -0.000 0.000 0.287 246 Y C 2.485 178.425 175.900 0.066 0.000 1.158 246 Y CA 0.474 58.590 58.100 0.028 0.000 1.307 246 Y CB -0.002 38.460 38.460 0.003 0.000 1.036 246 Y HN 0.388 nan 8.280 nan 0.000 0.532 247 S N -0.993 114.805 115.700 0.164 0.000 2.481 247 S HA -0.137 4.333 4.470 0.000 0.000 0.231 247 S C 1.703 176.373 174.600 0.118 0.000 0.996 247 S CA 0.730 59.010 58.200 0.134 0.000 0.942 247 S CB -0.294 62.961 63.200 0.091 0.000 0.768 247 S HN 0.391 nan 8.310 nan 0.000 0.520 248 N N 2.381 121.127 118.700 0.077 0.000 2.205 248 N HA -0.011 4.729 4.740 0.000 0.000 0.186 248 N C 1.577 177.137 175.510 0.085 0.000 1.015 248 N CA 1.260 54.343 53.050 0.054 0.000 0.862 248 N CB -0.657 37.835 38.487 0.010 0.000 0.986 248 N HN 0.486 nan 8.380 nan 0.000 0.429 249 L N 0.702 122.015 121.223 0.150 0.000 2.187 249 L HA -0.159 4.181 4.340 0.000 0.000 0.213 249 L C 1.320 178.331 176.870 0.235 0.000 1.100 249 L CA 0.987 55.952 54.840 0.208 0.000 0.765 249 L CB -0.321 41.974 42.059 0.394 0.000 0.904 249 L HN 0.005 nan 8.230 nan 0.000 0.437 250 D N 0.008 120.573 120.400 0.274 0.000 2.347 250 D HA 0.080 4.721 4.640 0.000 0.000 0.215 250 D C 1.016 177.363 176.300 0.078 0.000 0.976 250 D CA 0.376 54.551 54.000 0.291 0.000 0.884 250 D CB 0.105 41.070 40.800 0.275 0.000 0.915 250 D HN 0.225 nan 8.370 nan 0.000 0.526 251 L N 1.252 122.487 121.223 0.021 0.000 2.467 251 L HA 0.024 4.364 4.340 0.000 0.000 0.270 251 L C 1.386 178.175 176.870 -0.135 0.000 1.205 251 L CA -0.304 54.511 54.840 -0.041 0.000 0.828 251 L CB 0.574 42.616 42.059 -0.028 0.000 1.101 251 L HN -0.033 nan 8.230 nan 0.000 0.479 252 S N 1.191 116.807 115.700 -0.140 0.000 2.626 252 S HA 0.143 4.613 4.470 0.000 0.000 0.257 252 S C 1.053 175.509 174.600 -0.240 0.000 1.288 252 S CA -0.855 57.227 58.200 -0.197 0.000 0.980 252 S CB 1.166 64.280 63.200 -0.143 0.000 0.975 252 S HN 0.331 nan 8.310 nan 0.000 0.577 253 V N 1.555 121.295 119.914 -0.291 0.000 2.358 253 V HA 0.005 4.125 4.120 0.000 0.000 0.246 253 V C 2.758 178.725 176.094 -0.211 0.000 1.047 253 V CA 2.169 64.243 62.300 -0.377 0.000 1.035 253 V CB -1.817 29.779 31.823 -0.379 0.000 0.658 253 V HN 1.044 nan 8.190 nan 0.000 0.452 254 G N 0.333 109.047 108.800 -0.143 0.000 2.459 254 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 254 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 254 G C 1.403 176.262 174.900 -0.068 0.000 1.183 254 G CA 1.051 46.098 45.100 -0.089 0.000 0.776 254 G HN 0.620 nan 8.290 nan 0.000 0.552 255 E N 0.787 120.944 120.200 -0.070 0.000 2.150 255 E HA 0.081 4.432 4.350 0.000 0.000 0.193 255 E C 2.793 179.375 176.600 -0.030 0.000 0.985 255 E CA 0.710 57.083 56.400 -0.044 0.000 0.814 255 E CB -0.204 29.473 29.700 -0.039 0.000 0.752 255 E HN 0.414 nan 8.360 nan 0.000 0.466 256 A N 1.390 124.180 122.820 -0.050 0.000 1.930 256 A HA -0.136 4.184 4.320 0.000 0.000 0.217 256 A C 2.102 179.732 177.584 0.077 0.000 1.175 256 A CA 0.816 52.860 52.037 0.013 0.000 0.627 256 A CB -0.396 18.580 19.000 -0.041 0.000 0.815 256 A HN 0.118 nan 8.150 nan 0.000 0.443 257 L N -0.009 121.243 121.223 0.048 0.000 2.081 257 L HA -0.179 4.161 4.340 0.000 0.000 0.212 257 L C 2.354 179.207 176.870 -0.029 0.000 1.080 257 L CA 1.489 56.341 54.840 0.020 0.000 0.754 257 L CB -1.093 40.954 42.059 -0.020 0.000 0.893 257 L HN 0.419 nan 8.230 nan 0.000 0.433 258 L N -1.127 120.085 121.223 -0.018 0.000 2.349 258 L HA -0.223 4.117 4.340 0.000 0.000 0.220 258 L C 1.802 178.667 176.870 -0.008 0.000 1.130 258 L CA 1.012 55.841 54.840 -0.018 0.000 0.791 258 L CB -0.448 41.605 42.059 -0.010 0.000 0.918 258 L HN 0.260 nan 8.230 nan 0.000 0.444 259 K N -0.069 120.338 120.400 0.011 0.000 2.410 259 K HA 0.075 4.395 4.320 0.000 0.000 0.200 259 K C 0.520 177.088 176.600 -0.053 0.000 1.023 259 K CA -0.265 56.050 56.287 0.047 0.000 1.149 259 K CB 0.317 32.895 32.500 0.130 0.000 0.859 259 K HN 0.058 nan 8.250 nan 0.000 0.514 260 R N 2.802 123.221 120.500 -0.135 0.000 2.347 260 R HA 0.094 4.434 4.340 0.000 0.000 0.304 260 R C -2.265 173.898 176.300 -0.228 0.000 1.072 260 R CA -1.414 54.522 56.100 -0.273 0.000 0.980 260 R CB 0.407 30.525 30.300 -0.302 0.000 0.986 260 R HN -0.101 nan 8.270 nan 0.000 0.448 261 P HA 0.019 nan 4.420 nan 0.000 0.269 261 P C -0.208 177.066 177.300 -0.042 0.000 1.209 261 P CA -0.044 62.971 63.100 -0.142 0.000 0.776 261 P CB 1.177 32.785 31.700 -0.154 0.000 0.876 262 A N 2.684 125.501 122.820 -0.005 0.000 2.139 262 A HA -0.223 4.098 4.320 0.000 0.000 0.221 262 A C 1.869 179.488 177.584 0.059 0.000 1.159 262 A CA 1.325 53.379 52.037 0.029 0.000 0.662 262 A CB -1.181 17.831 19.000 0.020 0.000 0.796 262 A HN 0.557 nan 8.150 nan 0.000 0.463 263 N N -0.876 117.856 118.700 0.053 0.000 2.635 263 N HA -0.067 4.673 4.740 0.000 0.000 0.191 263 N C -0.120 175.454 175.510 0.108 0.000 1.155 263 N CA 0.085 53.172 53.050 0.061 0.000 0.927 263 N CB -0.620 37.892 38.487 0.040 0.000 0.976 263 N HN 0.449 nan 8.380 nan 0.000 0.448 264 F N 1.386 121.317 119.950 -0.031 0.000 2.472 264 F HA 0.088 4.615 4.527 0.000 0.000 0.364 264 F C 1.287 177.088 175.800 0.001 0.000 1.090 264 F CA -0.801 57.187 58.000 -0.019 0.000 1.188 264 F CB 0.550 39.529 39.000 -0.035 0.000 1.105 264 F HN -0.076 nan 8.300 nan 0.000 0.536 265 D N 3.981 124.119 120.400 -0.436 0.000 2.149 265 D HA -0.009 4.631 4.640 0.000 0.000 0.194 265 D C 1.302 177.191 176.300 -0.684 0.000 1.001 265 D CA 1.992 55.725 54.000 -0.445 0.000 0.849 265 D CB -0.476 40.163 40.800 -0.269 0.000 0.939 265 D HN 0.877 nan 8.370 nan 0.000 0.449 266 G N -1.634 106.282 108.800 -1.473 0.000 2.434 266 G HA2 -0.045 3.916 3.960 0.000 0.000 0.671 266 G HA3 -0.045 3.916 3.960 0.000 0.000 0.671 266 G C -1.172 173.425 174.900 -0.504 0.000 1.280 266 G CA -0.382 44.164 45.100 -0.922 0.000 0.975 266 G HN 0.146 nan 8.290 nan 0.000 0.510 267 V N 1.119 120.959 119.914 -0.125 0.000 2.409 267 V HA 0.573 4.693 4.120 0.000 0.000 0.291 267 V C -0.203 175.909 176.094 0.030 0.000 1.020 267 V CA -0.818 61.544 62.300 0.104 0.000 0.848 267 V CB 1.418 33.350 31.823 0.182 0.000 0.990 267 V HN 0.769 nan 8.190 nan 0.000 0.430 268 H N 2.188 121.273 119.070 0.025 0.000 2.527 268 H HA 0.614 5.170 4.556 0.000 0.000 0.321 268 H C 0.545 175.917 175.328 0.073 0.000 1.087 268 H CA -0.056 55.991 56.048 -0.001 0.000 1.337 268 H CB 1.223 30.938 29.762 -0.078 0.000 1.440 268 H HN 0.810 nan 8.280 nan 0.000 0.490 269 T N 0.161 114.799 114.554 0.141 0.000 2.924 269 T HA 0.700 5.050 4.350 0.000 0.000 0.291 269 T C 0.055 174.799 174.700 0.073 0.000 1.045 269 T CA -0.791 61.380 62.100 0.118 0.000 1.015 269 T CB 1.003 69.926 68.868 0.092 0.000 1.103 269 T HN 0.858 nan 8.240 nan 0.000 0.496 270 C N 0.189 119.523 119.300 0.056 0.000 3.335 270 C HA 0.878 5.339 4.460 0.000 0.000 0.356 270 C C -1.006 174.016 174.990 0.052 0.000 1.570 270 C CA -1.174 57.871 59.018 0.045 0.000 1.271 270 C CB 0.980 28.739 27.740 0.031 0.000 1.873 270 C HN 1.122 nan 8.230 nan 0.000 0.439 271 R N 0.037 120.573 120.500 0.061 0.000 2.832 271 R HA 0.616 4.957 4.340 0.000 0.000 0.271 271 R C 0.899 177.269 176.300 0.118 0.000 0.996 271 R CA 0.041 56.190 56.100 0.081 0.000 0.977 271 R CB 1.882 32.221 30.300 0.066 0.000 1.168 271 R HN 1.014 nan 8.270 nan 0.000 0.482 272 A N 0.481 123.403 122.820 0.171 0.000 2.186 272 A HA -0.133 4.187 4.320 0.000 0.000 0.219 272 A C 1.462 179.121 177.584 0.125 0.000 1.159 272 A CA 1.933 54.112 52.037 0.238 0.000 0.680 272 A CB -0.516 18.638 19.000 0.255 0.000 0.787 272 A HN 0.793 nan 8.150 nan 0.000 0.467 273 T N -3.236 111.369 114.554 0.085 0.000 3.105 273 T HA 0.184 4.534 4.350 0.000 0.000 0.253 273 T C 0.003 174.732 174.700 0.049 0.000 1.047 273 T CA -0.266 61.866 62.100 0.053 0.000 0.944 273 T CB 0.046 68.937 68.868 0.039 0.000 1.016 273 T HN 0.190 nan 8.240 nan 0.000 0.544 274 D N 2.386 122.822 120.400 0.060 0.000 2.423 274 D HA 0.481 5.121 4.640 0.000 0.000 0.255 274 D C 0.707 177.035 176.300 0.048 0.000 1.174 274 D CA -0.400 53.630 54.000 0.050 0.000 1.008 274 D CB 1.075 41.905 40.800 0.050 0.000 1.101 274 D HN 0.337 nan 8.370 nan 0.000 0.516 275 R N -0.295 120.232 120.500 0.045 0.000 2.870 275 R HA 0.250 4.591 4.340 0.000 0.000 0.262 275 R C 0.352 176.689 176.300 0.062 0.000 1.112 275 R CA -0.672 55.453 56.100 0.043 0.000 0.976 275 R CB -0.339 29.984 30.300 0.038 0.000 1.261 275 R HN 0.192 nan 8.270 nan 0.000 0.453 276 L N 2.013 123.289 121.223 0.087 0.000 2.131 276 L HA -0.140 4.200 4.340 0.000 0.000 0.210 276 L C 2.098 179.138 176.870 0.284 0.000 1.092 276 L CA 2.373 57.323 54.840 0.183 0.000 0.759 276 L CB -1.345 40.874 42.059 0.267 0.000 0.903 276 L HN 0.823 nan 8.230 nan 0.000 0.435 277 D N -1.203 119.302 120.400 0.174 0.000 2.123 277 D HA -0.175 4.465 4.640 0.000 0.000 0.196 277 D C 2.047 178.434 176.300 0.144 0.000 0.992 277 D CA 1.563 55.648 54.000 0.142 0.000 0.833 277 D CB -0.743 40.096 40.800 0.065 0.000 0.954 277 D HN 0.283 nan 8.370 nan 0.000 0.455 278 G N 0.361 109.224 108.800 0.105 0.000 2.421 278 G HA2 -0.062 3.898 3.960 0.000 0.000 0.217 278 G HA3 -0.062 3.898 3.960 0.000 0.000 0.217 278 G C 1.994 176.943 174.900 0.080 0.000 1.143 278 G CA 0.501 45.653 45.100 0.086 0.000 0.784 278 G HN 0.347 nan 8.290 nan 0.000 0.541 279 I N -0.512 120.094 120.570 0.060 0.000 2.353 279 I HA 0.004 4.174 4.170 0.000 0.000 0.248 279 I C 2.307 178.384 176.117 -0.066 0.000 1.119 279 I CA 0.580 61.866 61.300 -0.024 0.000 1.417 279 I CB -0.149 37.797 38.000 -0.089 0.000 1.078 279 I HN 0.071 nan 8.210 nan 0.000 0.421 280 F N 1.025 120.968 119.950 -0.012 0.000 2.171 280 F HA -0.263 4.265 4.527 0.001 0.000 0.300 280 F C 2.211 177.980 175.800 -0.052 0.000 1.090 280 F CA 1.906 59.883 58.000 -0.038 0.000 1.293 280 F CB -0.368 38.604 39.000 -0.047 0.000 1.013 280 F HN 0.099 nan 8.300 nan 0.000 0.486 281 D N -0.186 120.310 120.400 0.160 0.000 2.144 281 D HA -0.169 4.471 4.640 0.000 0.000 0.199 281 D C 2.195 178.567 176.300 0.121 0.000 0.984 281 D CA 1.246 55.312 54.000 0.110 0.000 0.834 281 D CB -0.125 40.758 40.800 0.138 0.000 0.955 281 D HN 0.173 nan 8.370 nan 0.000 0.465 282 A N -0.223 122.657 122.820 0.100 0.000 1.969 282 A HA -0.085 4.236 4.320 0.000 0.000 0.218 282 A C 2.276 179.902 177.584 0.071 0.000 1.169 282 A CA 0.844 52.946 52.037 0.108 0.000 0.635 282 A CB -0.600 18.453 19.000 0.088 0.000 0.810 282 A HN 0.354 nan 8.150 nan 0.000 0.445 283 I N -0.931 119.641 120.570 0.003 0.000 2.333 283 I HA -0.185 3.986 4.170 0.000 0.000 0.246 283 I C 2.420 178.531 176.117 -0.009 0.000 1.106 283 I CA 1.470 62.771 61.300 0.003 0.000 1.411 283 I CB -0.104 37.827 38.000 -0.116 0.000 1.082 283 I HN 0.323 nan 8.210 nan 0.000 0.420 284 K N 0.147 120.488 120.400 -0.098 0.000 2.113 284 K HA -0.227 4.093 4.320 0.000 0.000 0.208 284 K C 1.635 178.082 176.600 -0.254 0.000 1.047 284 K CA 1.598 57.733 56.287 -0.253 0.000 0.928 284 K CB 0.004 32.221 32.500 -0.473 0.000 0.716 284 K HN 0.422 nan 8.250 nan 0.000 0.446 285 H N -1.367 117.740 119.070 0.063 0.000 2.755 285 H HA 0.221 4.777 4.556 0.000 0.000 0.273 285 H C -0.124 175.247 175.328 0.072 0.000 1.055 285 H CA 0.518 56.601 56.048 0.058 0.000 1.191 285 H CB 0.760 30.546 29.762 0.041 0.000 1.536 285 H HN 0.205 nan 8.280 nan 0.000 0.529 286 S N 0.214 116.027 115.700 0.188 0.000 2.595 286 S HA 0.483 4.953 4.470 0.000 0.000 0.270 286 S C -1.123 173.547 174.600 0.116 0.000 1.145 286 S CA -1.227 57.062 58.200 0.147 0.000 0.825 286 S CB 2.112 65.405 63.200 0.156 0.000 1.107 286 S HN 0.062 nan 8.310 nan 0.000 0.461 287 R N 1.117 121.598 120.500 -0.031 0.000 2.309 287 R HA 0.554 4.894 4.340 0.000 0.000 0.331 287 R C -0.754 175.234 176.300 -0.519 0.000 1.116 287 R CA -0.345 55.545 56.100 -0.351 0.000 0.970 287 R CB 0.018 30.110 30.300 -0.347 0.000 1.024 287 R HN 0.472 nan 8.270 nan 0.000 0.472 288 V N 4.042 123.622 119.914 -0.557 0.000 2.347 288 V HA 0.165 4.285 4.120 0.000 0.000 0.280 288 V C 0.631 176.437 176.094 -0.481 0.000 1.021 288 V CA -0.635 61.184 62.300 -0.802 0.000 0.847 288 V CB 1.002 32.469 31.823 -0.594 0.000 0.990 288 V HN 0.874 nan 8.190 nan 0.000 0.444 289 H N 4.157 123.027 119.070 -0.333 0.000 2.497 289 H HA 0.266 4.822 4.556 0.001 0.000 0.282 289 H C 0.919 176.139 175.328 -0.181 0.000 1.003 289 H CA 0.214 56.140 56.048 -0.204 0.000 1.307 289 H CB 0.401 30.082 29.762 -0.135 0.000 1.437 289 H HN 0.651 nan 8.280 nan 0.000 0.544 290 R N -0.073 120.329 120.500 -0.164 0.000 2.728 290 R HA 0.390 4.730 4.340 0.000 0.000 0.274 290 R C -2.344 173.757 176.300 -0.331 0.000 1.032 290 R CA -0.911 55.033 56.100 -0.259 0.000 0.866 290 R CB 1.079 31.185 30.300 -0.323 0.000 1.263 290 R HN -0.059 nan 8.270 nan 0.000 0.475 291 L N 1.288 122.290 121.223 -0.369 0.000 2.362 291 L HA 0.532 4.872 4.340 0.000 0.000 0.275 291 L C -0.983 175.622 176.870 -0.441 0.000 0.998 291 L CA -0.523 54.146 54.840 -0.286 0.000 0.820 291 L CB 1.618 43.592 42.059 -0.142 0.000 1.270 291 L HN 0.456 nan 8.230 nan 0.000 0.415 292 F N 2.375 122.295 119.950 -0.050 0.000 2.404 292 F HA 0.395 4.922 4.527 0.000 0.000 0.358 292 F C 0.308 176.055 175.800 -0.090 0.000 1.120 292 F CA -0.730 57.221 58.000 -0.081 0.000 1.144 292 F CB 1.073 40.049 39.000 -0.040 0.000 1.133 292 F HN 0.061 nan 8.300 nan 0.000 0.495 293 V N 5.377 125.273 119.914 -0.030 0.000 2.461 293 V HA 0.479 4.599 4.120 0.000 0.000 0.275 293 V C 0.011 176.117 176.094 0.020 0.000 1.047 293 V CA -0.494 61.774 62.300 -0.053 0.000 0.955 293 V CB 0.951 32.629 31.823 -0.243 0.000 0.988 293 V HN 0.604 nan 8.190 nan 0.000 0.471 294 V N 1.544 121.494 119.914 0.060 0.000 3.130 294 V HA 0.826 4.946 4.120 0.000 0.000 0.310 294 V C -0.554 175.584 176.094 0.073 0.000 1.158 294 V CA -0.990 61.349 62.300 0.065 0.000 1.029 294 V CB 2.125 33.981 31.823 0.055 0.000 1.057 294 V HN 0.765 nan 8.190 nan 0.000 0.436 295 D N 0.628 121.067 120.400 0.065 0.000 2.496 295 D HA 0.245 4.886 4.640 0.000 0.000 0.283 295 D C 1.050 177.375 176.300 0.041 0.000 1.214 295 D CA 0.175 54.210 54.000 0.058 0.000 1.089 295 D CB 0.250 41.084 40.800 0.057 0.000 1.141 295 D HN 0.716 nan 8.370 nan 0.000 0.580 296 E N -0.605 119.615 120.200 0.034 0.000 2.347 296 E HA -0.133 4.217 4.350 0.000 0.000 0.196 296 E C 0.037 176.649 176.600 0.020 0.000 1.008 296 E CA 0.570 56.986 56.400 0.025 0.000 0.852 296 E CB -0.538 29.175 29.700 0.022 0.000 0.783 296 E HN 0.373 nan 8.360 nan 0.000 0.505 297 N N 1.397 120.109 118.700 0.020 0.000 2.279 297 N HA 0.179 4.920 4.740 0.000 0.000 0.226 297 N C 0.387 175.905 175.510 0.012 0.000 1.126 297 N CA -0.044 53.014 53.050 0.014 0.000 0.846 297 N CB 0.540 39.035 38.487 0.014 0.000 1.050 297 N HN 0.133 nan 8.380 nan 0.000 0.502 298 L N -0.943 120.289 121.223 0.016 0.000 3.976 298 L HA -0.297 4.043 4.340 0.000 0.000 0.418 298 L C 0.405 177.282 176.870 0.013 0.000 1.177 298 L CA 0.556 55.404 54.840 0.014 0.000 0.968 298 L CB -1.675 40.386 42.059 0.002 0.000 1.933 298 L HN 0.192 nan 8.230 nan 0.000 0.976 299 K N 1.581 121.994 120.400 0.021 0.000 2.379 299 K HA 0.323 4.644 4.320 0.000 0.000 0.284 299 K C 0.080 176.701 176.600 0.034 0.000 1.044 299 K CA -0.466 55.836 56.287 0.024 0.000 0.974 299 K CB 0.792 33.310 32.500 0.030 0.000 0.962 299 K HN 0.148 nan 8.250 nan 0.000 0.474 300 L N 4.519 125.756 121.223 0.023 0.000 2.499 300 L HA 0.034 4.374 4.340 0.000 0.000 0.273 300 L C 0.215 177.117 176.870 0.052 0.000 1.195 300 L CA 1.180 56.040 54.840 0.033 0.000 0.882 300 L CB 0.374 42.441 42.059 0.014 0.000 1.133 300 L HN 0.968 nan 8.230 nan 0.000 0.483 301 E N 2.933 123.164 120.200 0.052 0.000 2.367 301 E HA 0.368 4.718 4.350 0.000 0.000 0.204 301 E C 0.399 176.995 176.600 -0.006 0.000 0.840 301 E CA 0.306 56.770 56.400 0.107 0.000 1.051 301 E CB 0.793 30.625 29.700 0.220 0.000 1.051 301 E HN 0.819 nan 8.360 nan 0.000 0.509 302 G N 0.528 109.159 108.800 -0.282 0.000 2.554 302 G HA2 0.604 4.564 3.960 0.000 0.000 0.306 302 G HA3 0.604 4.564 3.960 0.000 0.000 0.306 302 G C -1.803 172.800 174.900 -0.495 0.000 1.320 302 G CA -0.802 43.925 45.100 -0.622 0.000 0.800 302 G HN -0.007 nan 8.290 nan 0.000 0.481 303 I N 0.183 120.406 120.570 -0.578 0.000 2.534 303 I HA 0.410 4.580 4.170 0.000 0.000 0.288 303 I C -1.367 174.490 176.117 -0.435 0.000 1.077 303 I CA -0.626 60.415 61.300 -0.432 0.000 1.051 303 I CB 2.342 40.172 38.000 -0.283 0.000 1.234 303 I HN 0.353 nan 8.210 nan 0.000 0.425 304 L N 7.136 128.124 121.223 -0.392 0.000 2.318 304 L HA 0.585 4.925 4.340 0.000 0.000 0.277 304 L C 0.062 176.792 176.870 -0.234 0.000 1.008 304 L CA 0.200 54.885 54.840 -0.260 0.000 0.846 304 L CB 1.296 43.235 42.059 -0.199 0.000 1.220 304 L HN 0.685 nan 8.230 nan 0.000 0.423 305 S N 4.325 119.923 115.700 -0.169 0.000 2.747 305 S HA 0.502 4.972 4.470 0.000 0.000 0.300 305 S C 1.165 175.714 174.600 -0.084 0.000 1.121 305 S CA -0.785 57.331 58.200 -0.139 0.000 0.995 305 S CB 1.023 64.155 63.200 -0.112 0.000 1.113 305 S HN 0.651 nan 8.310 nan 0.000 0.547 306 L N 0.939 122.126 121.223 -0.060 0.000 2.083 306 L HA -0.003 4.337 4.340 0.000 0.000 0.209 306 L C 3.053 179.919 176.870 -0.006 0.000 1.083 306 L CA 1.493 56.310 54.840 -0.038 0.000 0.752 306 L CB -1.103 40.960 42.059 0.007 0.000 0.899 306 L HN 0.909 nan 8.230 nan 0.000 0.433 307 A N 0.007 122.834 122.820 0.012 0.000 1.933 307 A HA -0.218 4.103 4.320 0.000 0.000 0.218 307 A C 1.932 179.556 177.584 0.066 0.000 1.175 307 A CA 1.851 53.914 52.037 0.042 0.000 0.628 307 A CB -0.435 18.593 19.000 0.046 0.000 0.814 307 A HN 0.356 nan 8.150 nan 0.000 0.444 308 D N 0.218 120.646 120.400 0.047 0.000 2.084 308 D HA -0.141 4.499 4.640 0.000 0.000 0.194 308 D C 1.916 178.280 176.300 0.107 0.000 0.990 308 D CA 1.420 55.466 54.000 0.077 0.000 0.826 308 D CB -0.415 40.408 40.800 0.039 0.000 0.971 308 D HN 0.526 nan 8.370 nan 0.000 0.453 309 I N 0.970 121.567 120.570 0.046 0.000 2.127 309 I HA -0.253 3.918 4.170 0.000 0.000 0.241 309 I C 2.676 178.879 176.117 0.143 0.000 1.075 309 I CA 0.761 62.098 61.300 0.062 0.000 1.334 309 I CB -0.257 37.692 38.000 -0.085 0.000 1.040 309 I HN 0.018 nan 8.210 nan 0.000 0.405 310 L N 0.688 121.964 121.223 0.089 0.000 2.081 310 L HA -0.268 4.073 4.340 0.000 0.000 0.212 310 L C 2.314 179.250 176.870 0.109 0.000 1.080 310 L CA 1.731 56.629 54.840 0.097 0.000 0.754 310 L CB -0.524 41.571 42.059 0.060 0.000 0.893 310 L HN 0.403 nan 8.230 nan 0.000 0.433 311 N N -0.921 117.874 118.700 0.159 0.000 2.171 311 N HA -0.228 4.512 4.740 0.000 0.000 0.184 311 N C 1.638 177.315 175.510 0.279 0.000 1.021 311 N CA 1.182 54.376 53.050 0.241 0.000 0.854 311 N CB -0.448 38.211 38.487 0.287 0.000 0.994 311 N HN 0.406 nan 8.380 nan 0.000 0.426 312 Y N 1.488 121.875 120.300 0.146 0.000 2.145 312 Y HA -0.159 4.392 4.550 0.000 0.000 0.286 312 Y C 2.134 178.101 175.900 0.112 0.000 1.145 312 Y CA 1.268 59.450 58.100 0.137 0.000 1.148 312 Y CB -0.144 38.387 38.460 0.117 0.000 0.981 312 Y HN -0.086 nan 8.280 nan 0.000 0.507 313 I N 1.123 121.793 120.570 0.167 0.000 2.127 313 I HA -0.316 3.854 4.170 0.000 0.000 0.241 313 I C 2.523 178.598 176.117 -0.071 0.000 1.075 313 I CA 2.109 63.456 61.300 0.080 0.000 1.334 313 I CB -1.408 36.714 38.000 0.204 0.000 1.040 313 I HN 0.540 nan 8.210 nan 0.000 0.405 314 I N -2.417 118.080 120.570 -0.122 0.000 2.333 314 I HA -0.150 4.020 4.170 0.000 0.000 0.246 314 I C 0.840 176.751 176.117 -0.342 0.000 1.106 314 I CA 0.519 61.656 61.300 -0.272 0.000 1.411 314 I CB -0.811 36.941 38.000 -0.413 0.000 1.082 314 I HN -0.126 nan 8.210 nan 0.000 0.420 315 Y N 3.107 123.376 120.300 -0.053 0.000 2.346 315 Y HA 0.130 4.680 4.550 0.000 0.000 0.330 315 Y C 1.031 176.846 175.900 -0.141 0.000 1.178 315 Y CA -0.532 57.528 58.100 -0.067 0.000 1.331 315 Y CB 0.098 38.539 38.460 -0.032 0.000 1.253 315 Y HN 0.129 nan 8.280 nan 0.000 0.529 316 D N 2.022 122.443 120.400 0.035 0.000 2.484 316 D HA -0.220 4.420 4.640 0.000 0.000 0.216 316 D C 1.071 177.238 176.300 -0.222 0.000 1.299 316 D CA 0.834 54.794 54.000 -0.066 0.000 0.875 316 D CB 0.711 41.499 40.800 -0.018 0.000 1.241 316 D HN 0.770 nan 8.370 nan 0.000 0.559 317 K N -0.497 119.768 120.400 -0.225 0.000 2.059 317 K HA -0.211 4.109 4.320 0.000 0.000 0.212 317 K C 1.520 178.025 176.600 -0.159 0.000 1.050 317 K CA 2.406 58.511 56.287 -0.304 0.000 0.927 317 K CB -0.570 31.886 32.500 -0.074 0.000 0.714 317 K HN 0.431 nan 8.250 nan 0.000 0.447 318 T N -4.575 109.956 114.554 -0.038 0.000 3.132 318 T HA 0.216 4.566 4.350 0.000 0.000 0.274 318 T C 1.362 176.082 174.700 0.034 0.000 1.011 318 T CA -0.121 62.002 62.100 0.039 0.000 0.899 318 T CB 0.329 69.224 68.868 0.045 0.000 1.089 318 T HN 0.141 nan 8.240 nan 0.000 0.543 319 T N 3.101 117.668 114.554 0.021 0.000 2.746 319 T HA -0.032 4.318 4.350 0.000 0.000 0.267 319 T C 1.514 176.218 174.700 0.006 0.000 1.039 319 T CA 2.087 64.199 62.100 0.020 0.000 1.142 319 T CB -0.284 68.611 68.868 0.045 0.000 0.866 319 T HN 0.834 nan 8.240 nan 0.000 0.444 320 T N -0.650 113.925 114.554 0.035 0.000 2.747 320 T HA 0.315 4.665 4.350 0.000 0.000 0.236 320 T C -2.119 172.625 174.700 0.073 0.000 1.046 320 T CA -0.826 61.286 62.100 0.020 0.000 1.054 320 T CB -0.849 68.015 68.868 -0.008 0.000 2.287 320 T HN -0.186 nan 8.240 nan 0.000 0.523 321 P HA 0.160 nan 4.420 nan 0.000 0.280 321 P C 0.614 178.029 177.300 0.191 0.000 1.359 321 P CA 0.617 63.793 63.100 0.126 0.000 0.744 321 P CB -0.836 30.944 31.700 0.133 0.000 1.236 322 G N -1.367 107.580 108.800 0.244 0.000 3.651 322 G HA2 0.012 3.973 3.960 0.000 0.000 0.279 322 G HA3 0.012 3.973 3.960 0.000 0.000 0.279 322 G C 1.118 176.155 174.900 0.229 0.000 1.024 322 G CA -0.071 45.255 45.100 0.377 0.000 0.813 322 G HN 0.245 nan 8.290 nan 0.000 0.518 323 V N 1.305 121.295 119.914 0.126 0.000 2.392 323 V HA -0.029 4.091 4.120 0.000 0.000 0.249 323 V C -0.058 176.074 176.094 0.064 0.000 1.059 323 V CA 2.675 65.022 62.300 0.077 0.000 1.051 323 V CB 0.076 31.927 31.823 0.046 0.000 0.658 323 V HN 0.396 nan 8.190 nan 0.000 0.455 324 P HA 0.353 nan 4.420 nan 0.000 0.180 324 P C 0.546 177.849 177.300 0.005 0.000 1.029 324 P CA 1.194 64.310 63.100 0.027 0.000 0.788 324 P CB -0.346 31.369 31.700 0.025 0.000 0.908 325 E N 0.000 120.196 120.200 -0.006 0.000 2.725 325 E HA 0.000 4.350 4.350 0.000 0.000 0.291 325 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 325 E CB 0.000 29.683 29.700 -0.028 0.000 0.812 325 E HN 0.000 nan 8.360 nan 0.000 0.440