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 3a5y_1_C DATA FIRST_RESID 4 DATA SEQUENCE TASWQPSASI PNLLKRAAIM AEIRRFFADR GVLEVETPCM SQATVTDIHL DATA SEQUENCE VPFETRFVGP XXXXGMNLWL MTSPEYHMKR LLVAGCGPVF QLCRSFRNEE DATA SEQUENCE MGRYHNPEFT MLEWYRPHYD MYRLMNEVDD LLQQVLDCPA AESLSYQQAF DATA SEQUENCE LRYLEIDPLS ADKTQLREVA AKLDLSXXXX XXEDRDTLLQ LLFTFGVEPN DATA SEQUENCE IGKEKPTFVY HFPASQASLA QISTEDHRVA ERFEVYYKGI ELANGFHELT DATA SEQUENCE DAREQQQRFE QDNRKRAARG LPQHPIDQNL IEALKVGMPD CSGVALGVDR DATA SEQUENCE LVMLALGAET LAEVIAFSVD RA 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.628 174.700 -0.120 0.000 1.109 4 T CA 0.000 62.040 62.100 -0.100 0.000 1.349 4 T CB 0.000 68.777 68.868 -0.151 0.000 0.612 5 A N 2.442 125.189 122.820 -0.122 0.000 2.609 5 A HA 0.428 4.745 4.320 -0.005 0.000 0.232 5 A C 1.629 179.104 177.584 -0.183 0.000 1.041 5 A CA 0.511 52.499 52.037 -0.082 0.000 0.753 5 A CB -0.333 18.702 19.000 0.059 0.000 0.966 5 A HN 1.260 nan 8.150 nan 0.000 0.510 6 S N 1.412 117.101 115.700 -0.018 0.000 2.419 6 S HA -0.158 4.309 4.470 -0.005 0.000 0.235 6 S C 1.587 176.225 174.600 0.063 0.000 1.019 6 S CA 1.553 59.764 58.200 0.019 0.000 0.982 6 S CB -0.341 62.904 63.200 0.076 0.000 0.789 6 S HN 0.970 nan 8.310 nan 0.000 0.490 7 W N 1.892 123.243 121.300 0.085 0.000 2.402 7 W HA 0.041 4.698 4.660 -0.005 0.000 0.286 7 W C 0.314 176.956 176.519 0.204 0.000 1.221 7 W CA -0.044 57.365 57.345 0.107 0.000 1.257 7 W CB -0.823 28.678 29.460 0.068 0.000 1.120 7 W HN 0.260 nan 8.180 nan 0.000 0.551 8 Q N 2.617 121.897 119.800 -0.866 0.000 2.395 8 Q HA 0.097 4.434 4.340 -0.005 0.000 0.271 8 Q C -1.843 174.003 176.000 -0.256 0.000 1.026 8 Q CA -1.515 53.748 55.803 -0.900 0.000 0.900 8 Q CB 0.308 28.397 28.738 -1.081 0.000 1.266 8 Q HN -0.117 nan 8.270 nan 0.000 0.430 9 P HA -0.034 nan 4.420 nan 0.000 0.274 9 P C -0.164 176.883 177.300 -0.422 0.000 1.231 9 P CA 0.006 62.666 63.100 -0.735 0.000 0.790 9 P CB 0.980 32.151 31.700 -0.881 0.000 0.951 10 S N 0.487 115.969 115.700 -0.363 0.000 2.461 10 S HA 0.133 4.600 4.470 -0.005 0.000 0.228 10 S C 1.050 175.537 174.600 -0.188 0.000 1.005 10 S CA 0.046 58.127 58.200 -0.198 0.000 0.942 10 S CB -0.371 62.764 63.200 -0.109 0.000 0.776 10 S HN 0.673 nan 8.310 nan 0.000 0.514 11 A N 2.320 124.995 122.820 -0.242 0.000 2.312 11 A HA 0.699 5.016 4.320 -0.005 0.000 0.326 11 A C 0.477 177.960 177.584 -0.169 0.000 1.172 11 A CA -0.521 51.413 52.037 -0.171 0.000 0.821 11 A CB 0.849 19.756 19.000 -0.155 0.000 1.166 11 A HN 0.476 nan 8.150 nan 0.000 0.493 12 S N 1.895 117.526 115.700 -0.114 0.000 2.600 12 S HA 0.297 4.764 4.470 -0.005 0.000 0.265 12 S C 1.077 175.632 174.600 -0.076 0.000 1.325 12 S CA -0.577 57.568 58.200 -0.093 0.000 1.002 12 S CB 0.304 63.465 63.200 -0.064 0.000 0.921 12 S HN 0.462 nan 8.310 nan 0.000 0.554 13 I N 1.412 121.949 120.570 -0.055 0.000 2.226 13 I HA -0.015 4.151 4.170 -0.005 0.000 0.245 13 I C -0.683 175.420 176.117 -0.025 0.000 1.100 13 I CA 0.492 61.772 61.300 -0.033 0.000 1.374 13 I CB -2.976 35.018 38.000 -0.010 0.000 1.057 13 I HN 0.529 nan 8.210 nan 0.000 0.413 14 P HA -0.078 nan 4.420 nan 0.000 0.217 14 P C 1.380 178.669 177.300 -0.019 0.000 1.150 14 P CA 1.220 64.311 63.100 -0.016 0.000 0.832 14 P CB 0.001 31.692 31.700 -0.015 0.000 0.787 15 N N -0.832 117.851 118.700 -0.029 0.000 2.188 15 N HA -0.069 4.668 4.740 -0.005 0.000 0.184 15 N C 1.695 177.190 175.510 -0.026 0.000 1.018 15 N CA 0.989 54.022 53.050 -0.028 0.000 0.858 15 N CB -0.933 37.531 38.487 -0.038 0.000 0.989 15 N HN 0.159 nan 8.380 nan 0.000 0.426 16 L N -0.012 121.191 121.223 -0.034 0.000 2.131 16 L HA -0.112 4.225 4.340 -0.005 0.000 0.210 16 L C 2.134 178.998 176.870 -0.010 0.000 1.092 16 L CA 0.511 55.335 54.840 -0.026 0.000 0.759 16 L CB -0.333 41.705 42.059 -0.035 0.000 0.903 16 L HN 0.142 nan 8.230 nan 0.000 0.435 17 L N 0.102 121.320 121.223 -0.008 0.000 2.056 17 L HA -0.193 4.144 4.340 -0.005 0.000 0.207 17 L C 2.463 179.334 176.870 0.001 0.000 1.078 17 L CA 1.804 56.644 54.840 -0.000 0.000 0.749 17 L CB -0.308 41.751 42.059 0.000 0.000 0.901 17 L HN 0.002 nan 8.230 nan 0.000 0.433 18 K N -0.767 119.631 120.400 -0.003 0.000 2.097 18 K HA -0.121 4.196 4.320 -0.005 0.000 0.205 18 K C 2.287 178.887 176.600 -0.000 0.000 1.050 18 K CA 1.162 57.448 56.287 -0.002 0.000 0.938 18 K CB -0.211 32.286 32.500 -0.004 0.000 0.718 18 K HN 0.206 nan 8.250 nan 0.000 0.442 19 R N -0.035 120.465 120.500 -0.001 0.000 2.075 19 R HA -0.078 4.259 4.340 -0.005 0.000 0.232 19 R C 1.997 178.302 176.300 0.009 0.000 1.126 19 R CA 1.433 57.535 56.100 0.003 0.000 0.963 19 R CB -0.231 30.069 30.300 0.000 0.000 0.858 19 R HN 0.194 nan 8.270 nan 0.000 0.435 20 A N 0.750 123.576 122.820 0.010 0.000 1.933 20 A HA -0.077 4.240 4.320 -0.005 0.000 0.218 20 A C 2.340 179.933 177.584 0.016 0.000 1.175 20 A CA 1.588 53.635 52.037 0.016 0.000 0.628 20 A CB -0.692 18.318 19.000 0.016 0.000 0.814 20 A HN 0.538 nan 8.150 nan 0.000 0.444 21 A N -0.196 122.630 122.820 0.011 0.000 1.930 21 A HA -0.040 4.277 4.320 -0.005 0.000 0.217 21 A C 2.096 179.684 177.584 0.006 0.000 1.175 21 A CA 1.426 53.468 52.037 0.009 0.000 0.627 21 A CB -0.538 18.465 19.000 0.005 0.000 0.815 21 A HN 0.496 nan 8.150 nan 0.000 0.443 22 I N -0.642 119.929 120.570 0.003 0.000 2.315 22 I HA -0.249 3.918 4.170 -0.005 0.000 0.248 22 I C 2.522 178.640 176.117 0.001 0.000 1.117 22 I CA 0.974 62.271 61.300 -0.005 0.000 1.404 22 I CB -0.256 37.740 38.000 -0.006 0.000 1.071 22 I HN 0.278 nan 8.210 nan 0.000 0.419 23 M N 0.267 119.878 119.600 0.017 0.000 2.117 23 M HA -0.160 4.317 4.480 -0.005 0.000 0.262 23 M C 2.593 178.919 176.300 0.044 0.000 1.065 23 M CA 1.851 57.173 55.300 0.036 0.000 1.114 23 M CB -1.272 31.355 32.600 0.045 0.000 1.361 23 M HN 0.282 nan 8.290 nan 0.000 0.408 24 A N -0.308 122.533 122.820 0.034 0.000 1.930 24 A HA -0.180 4.137 4.320 -0.005 0.000 0.217 24 A C 2.139 179.739 177.584 0.025 0.000 1.175 24 A CA 1.768 53.828 52.037 0.038 0.000 0.627 24 A CB -0.714 18.304 19.000 0.029 0.000 0.815 24 A HN 0.588 nan 8.150 nan 0.000 0.443 25 E N -0.159 120.045 120.200 0.007 0.000 2.077 25 E HA -0.157 4.190 4.350 -0.005 0.000 0.193 25 E C 1.836 178.419 176.600 -0.029 0.000 0.989 25 E CA 1.154 57.548 56.400 -0.009 0.000 0.800 25 E CB -0.194 29.493 29.700 -0.022 0.000 0.746 25 E HN 0.675 nan 8.360 nan 0.000 0.452 26 I N 0.482 121.025 120.570 -0.045 0.000 2.226 26 I HA -0.263 3.904 4.170 -0.005 0.000 0.245 26 I C 2.684 178.776 176.117 -0.042 0.000 1.100 26 I CA 1.023 62.264 61.300 -0.099 0.000 1.374 26 I CB -0.210 37.763 38.000 -0.044 0.000 1.057 26 I HN 0.063 nan 8.210 nan 0.000 0.413 27 R N 0.385 120.907 120.500 0.037 0.000 2.096 27 R HA -0.121 4.216 4.340 -0.005 0.000 0.235 27 R C 2.430 178.762 176.300 0.053 0.000 1.127 27 R CA 1.182 57.339 56.100 0.095 0.000 0.968 27 R CB -0.260 30.152 30.300 0.187 0.000 0.861 27 R HN 0.372 nan 8.270 nan 0.000 0.440 28 R N -0.423 120.092 120.500 0.025 0.000 2.092 28 R HA -0.121 4.216 4.340 -0.005 0.000 0.231 28 R C 2.108 178.371 176.300 -0.061 0.000 1.119 28 R CA 1.233 57.332 56.100 -0.002 0.000 0.970 28 R CB -0.359 29.939 30.300 -0.003 0.000 0.864 28 R HN 0.188 nan 8.270 nan 0.000 0.440 29 F N 0.764 120.543 119.950 -0.285 0.000 2.095 29 F HA -0.205 4.318 4.527 -0.006 0.000 0.298 29 F C 1.617 177.065 175.800 -0.585 0.000 1.104 29 F CA 1.494 59.214 58.000 -0.467 0.000 1.232 29 F CB -0.192 38.410 39.000 -0.662 0.000 0.987 29 F HN -0.158 nan 8.300 nan 0.000 0.475 30 F N 0.310 120.147 119.950 -0.188 0.000 2.293 30 F HA 0.071 4.595 4.527 -0.005 0.000 0.297 30 F C 2.542 178.235 175.800 -0.178 0.000 1.089 30 F CA 0.955 58.752 58.000 -0.339 0.000 1.377 30 F CB -1.393 37.098 39.000 -0.849 0.000 1.051 30 F HN 0.058 nan 8.300 nan 0.000 0.511 31 A N -0.098 122.753 122.820 0.051 0.000 1.933 31 A HA -0.180 4.137 4.320 -0.005 0.000 0.218 31 A C 1.848 179.419 177.584 -0.021 0.000 1.175 31 A CA 1.984 54.059 52.037 0.064 0.000 0.628 31 A CB -0.766 18.274 19.000 0.067 0.000 0.814 31 A HN 0.230 nan 8.150 nan 0.000 0.444 32 D N -0.679 119.652 120.400 -0.114 0.000 2.310 32 D HA -0.048 4.589 4.640 -0.005 0.000 0.212 32 D C 1.621 177.819 176.300 -0.170 0.000 0.965 32 D CA 0.848 54.757 54.000 -0.152 0.000 0.879 32 D CB -0.130 40.536 40.800 -0.223 0.000 0.921 32 D HN 0.455 nan 8.370 nan 0.000 0.510 33 R N -0.853 119.531 120.500 -0.194 0.000 2.468 33 R HA 0.286 4.623 4.340 -0.005 0.000 0.280 33 R C 0.984 177.279 176.300 -0.008 0.000 0.963 33 R CA 0.283 56.300 56.100 -0.139 0.000 1.083 33 R CB 0.762 30.909 30.300 -0.254 0.000 1.200 33 R HN 0.011 nan 8.270 nan 0.000 0.541 34 G N 1.090 109.904 108.800 0.023 0.000 2.198 34 G HA2 -0.251 3.706 3.960 -0.005 0.000 0.260 34 G HA3 -0.251 3.706 3.960 -0.005 0.000 0.260 34 G C -0.014 174.955 174.900 0.116 0.000 1.025 34 G CA 0.162 45.302 45.100 0.067 0.000 0.769 34 G HN 0.157 nan 8.290 nan 0.000 0.507 35 V N 1.554 121.576 119.914 0.180 0.000 2.364 35 V HA 0.440 4.557 4.120 -0.005 0.000 0.272 35 V C 1.055 177.343 176.094 0.324 0.000 1.036 35 V CA -0.796 61.657 62.300 0.255 0.000 0.880 35 V CB 1.700 33.729 31.823 0.343 0.000 0.991 35 V HN 0.421 nan 8.190 nan 0.000 0.460 36 L N 4.605 125.939 121.223 0.186 0.000 2.410 36 L HA 0.349 4.685 4.340 -0.005 0.000 0.273 36 L C 0.657 177.454 176.870 -0.121 0.000 1.152 36 L CA 0.030 54.918 54.840 0.079 0.000 0.855 36 L CB 1.012 43.088 42.059 0.028 0.000 1.129 36 L HN 0.783 nan 8.230 nan 0.000 0.463 37 E N 3.897 123.910 120.200 -0.312 0.000 2.313 37 E HA 0.413 4.760 4.350 -0.005 0.000 0.276 37 E C -1.027 175.322 176.600 -0.418 0.000 1.031 37 E CA -0.592 55.308 56.400 -0.833 0.000 0.857 37 E CB 1.309 30.517 29.700 -0.820 0.000 1.040 37 E HN 0.479 nan 8.360 nan 0.000 0.408 38 V N 0.567 120.240 119.914 -0.401 0.000 3.102 38 V HA 0.625 4.742 4.120 -0.005 0.000 0.312 38 V C -1.023 174.960 176.094 -0.185 0.000 1.135 38 V CA -0.942 61.231 62.300 -0.212 0.000 1.022 38 V CB 1.973 33.717 31.823 -0.132 0.000 1.056 38 V HN 0.725 nan 8.190 nan 0.000 0.436 39 E N 1.403 121.529 120.200 -0.124 0.000 2.224 39 E HA 0.651 4.998 4.350 -0.005 0.000 0.265 39 E C -0.645 175.899 176.600 -0.093 0.000 0.878 39 E CA -0.579 55.759 56.400 -0.103 0.000 0.759 39 E CB 2.293 31.938 29.700 -0.091 0.000 1.164 39 E HN 1.040 nan 8.360 nan 0.000 0.414 40 T N -0.593 113.904 114.554 -0.096 0.000 2.927 40 T HA 0.616 4.963 4.350 -0.005 0.000 0.286 40 T C -2.485 172.089 174.700 -0.211 0.000 1.040 40 T CA -2.342 59.669 62.100 -0.148 0.000 1.010 40 T CB 1.000 69.814 68.868 -0.090 0.000 1.177 40 T HN 0.040 nan 8.240 nan 0.000 0.546 41 P HA 0.277 nan 4.420 nan 0.000 0.267 41 P C 0.060 177.246 177.300 -0.191 0.000 1.200 41 P CA -0.467 62.440 63.100 -0.323 0.000 0.772 41 P CB 0.211 31.630 31.700 -0.468 0.000 0.855 42 C N 0.839 120.068 119.300 -0.119 0.000 2.780 42 C HA 0.243 4.700 4.460 -0.005 0.000 0.267 42 C C 0.777 175.691 174.990 -0.127 0.000 1.266 42 C CA 0.297 59.291 59.018 -0.040 0.000 1.709 42 C CB -0.943 26.792 27.740 -0.009 0.000 1.975 42 C HN 0.494 nan 8.230 nan 0.000 0.582 43 M N 0.042 119.555 119.600 -0.145 0.000 2.464 43 M HA 0.445 4.922 4.480 -0.005 0.000 0.308 43 M C -0.537 175.742 176.300 -0.035 0.000 1.127 43 M CA 0.262 55.493 55.300 -0.115 0.000 0.913 43 M CB 2.032 34.519 32.600 -0.188 0.000 1.689 43 M HN 0.021 nan 8.290 nan 0.000 0.445 44 S N 0.366 116.110 115.700 0.075 0.000 2.588 44 S HA 0.352 4.819 4.470 -0.005 0.000 0.275 44 S C -0.157 174.576 174.600 0.221 0.000 1.130 44 S CA -0.540 57.753 58.200 0.154 0.000 0.855 44 S CB 2.115 65.454 63.200 0.231 0.000 1.116 44 S HN 0.851 nan 8.310 nan 0.000 0.472 45 Q N 0.696 120.615 119.800 0.198 0.000 2.451 45 Q HA 0.297 4.634 4.340 -0.005 0.000 0.206 45 Q C 0.556 176.736 176.000 0.300 0.000 0.947 45 Q CA 0.638 56.586 55.803 0.242 0.000 0.937 45 Q CB 0.313 29.149 28.738 0.163 0.000 1.025 45 Q HN 0.638 nan 8.270 nan 0.000 0.511 46 A N -0.471 122.444 122.820 0.158 0.000 2.437 46 A HA 0.743 5.060 4.320 -0.005 0.000 0.292 46 A C -0.403 176.942 177.584 -0.397 0.000 1.173 46 A CA -0.429 51.549 52.037 -0.098 0.000 0.785 46 A CB 1.987 20.946 19.000 -0.068 0.000 1.351 46 A HN -0.006 nan 8.150 nan 0.000 0.431 47 T N -1.843 112.286 114.554 -0.708 0.000 2.590 47 T HA 0.619 4.966 4.350 -0.005 0.000 0.282 47 T C -1.085 173.269 174.700 -0.577 0.000 0.989 47 T CA 0.390 62.020 62.100 -0.783 0.000 1.091 47 T CB 0.867 68.838 68.868 -1.495 0.000 1.460 47 T HN 1.723 nan 8.240 nan 0.000 0.499 48 V N 1.043 120.644 119.914 -0.521 0.000 2.630 48 V HA 0.663 4.780 4.120 -0.005 0.000 0.305 48 V C 1.180 177.156 176.094 -0.196 0.000 1.046 48 V CA 0.146 62.224 62.300 -0.370 0.000 0.934 48 V CB 0.935 32.573 31.823 -0.308 0.000 1.003 48 V HN 1.068 nan 8.190 nan 0.000 0.451 49 T N -1.648 112.786 114.554 -0.200 0.000 3.081 49 T HA 0.036 4.383 4.350 -0.005 0.000 0.250 49 T C 0.657 175.339 174.700 -0.030 0.000 1.100 49 T CA 0.365 62.410 62.100 -0.090 0.000 1.038 49 T CB -0.393 68.397 68.868 -0.129 0.000 0.962 49 T HN 0.844 nan 8.240 nan 0.000 0.516 50 D N 1.512 121.910 120.400 -0.003 0.000 2.793 50 D HA -0.075 4.562 4.640 -0.005 0.000 0.230 50 D C 0.890 177.150 176.300 -0.067 0.000 1.139 50 D CA -0.093 53.911 54.000 0.007 0.000 0.838 50 D CB 0.315 41.148 40.800 0.055 0.000 1.149 50 D HN 0.077 nan 8.370 nan 0.000 0.526 51 I N 4.530 124.983 120.570 -0.195 0.000 2.399 51 I HA -0.272 3.895 4.170 -0.005 0.000 0.254 51 I C 2.003 177.945 176.117 -0.292 0.000 1.146 51 I CA 1.243 62.360 61.300 -0.305 0.000 1.412 51 I CB -0.453 37.281 38.000 -0.444 0.000 1.076 51 I HN 0.553 nan 8.210 nan 0.000 0.432 52 H N -1.132 117.957 119.070 0.031 0.000 2.551 52 H HA 0.273 4.826 4.556 -0.005 0.000 0.266 52 H C 0.356 175.710 175.328 0.044 0.000 0.964 52 H CA -0.007 56.063 56.048 0.036 0.000 1.180 52 H CB 0.147 29.932 29.762 0.038 0.000 1.408 52 H HN 0.104 nan 8.280 nan 0.000 0.563 53 L N 0.819 122.119 121.223 0.127 0.000 2.334 53 L HA 0.274 4.611 4.340 -0.005 0.000 0.275 53 L C -0.060 176.876 176.870 0.110 0.000 1.036 53 L CA -0.754 54.156 54.840 0.116 0.000 0.807 53 L CB 2.239 44.359 42.059 0.103 0.000 1.231 53 L HN -0.158 nan 8.230 nan 0.000 0.438 54 V N 5.710 125.681 119.914 0.095 0.000 2.409 54 V HA 0.631 4.748 4.120 -0.005 0.000 0.290 54 V C -2.342 173.785 176.094 0.056 0.000 1.017 54 V CA -1.658 60.693 62.300 0.087 0.000 0.841 54 V CB 1.932 33.773 31.823 0.029 0.000 1.003 54 V HN 0.692 nan 8.190 nan 0.000 0.426 55 P HA 0.348 nan 4.420 nan 0.000 0.279 55 P C -0.737 176.642 177.300 0.133 0.000 1.252 55 P CA -0.401 62.794 63.100 0.160 0.000 0.811 55 P CB 1.157 32.962 31.700 0.176 0.000 1.035 56 F N 0.258 120.302 119.950 0.158 0.000 2.382 56 F HA 0.275 4.799 4.527 -0.005 0.000 0.331 56 F C 1.349 177.167 175.800 0.031 0.000 1.121 56 F CA 0.404 58.453 58.000 0.081 0.000 1.183 56 F CB 0.771 39.793 39.000 0.037 0.000 1.207 56 F HN 0.245 nan 8.300 nan 0.000 0.555 57 E N 0.211 120.478 120.200 0.111 0.000 2.288 57 E HA 0.543 4.890 4.350 -0.005 0.000 0.268 57 E C -1.013 175.518 176.600 -0.115 0.000 0.885 57 E CA -0.923 55.381 56.400 -0.160 0.000 0.767 57 E CB 2.480 31.959 29.700 -0.369 0.000 1.220 57 E HN 0.491 nan 8.360 nan 0.000 0.427 58 T N 0.682 115.124 114.554 -0.187 0.000 2.853 58 T HA 0.479 4.826 4.350 -0.005 0.000 0.311 58 T C -1.740 172.889 174.700 -0.119 0.000 1.307 58 T CA -0.763 61.264 62.100 -0.122 0.000 1.019 58 T CB 1.387 70.191 68.868 -0.108 0.000 1.264 58 T HN 0.333 nan 8.240 nan 0.000 0.497 59 R N 2.345 122.809 120.500 -0.060 0.000 2.346 59 R HA 0.667 5.004 4.340 -0.005 0.000 0.311 59 R C -1.400 174.952 176.300 0.088 0.000 0.983 59 R CA -0.764 55.326 56.100 -0.017 0.000 0.880 59 R CB 0.419 30.699 30.300 -0.033 0.000 1.100 59 R HN 0.601 nan 8.270 nan 0.000 0.453 60 F N 5.633 125.533 119.950 -0.082 0.000 2.436 60 F HA 0.230 4.754 4.527 -0.005 0.000 0.340 60 F C 1.291 177.061 175.800 -0.049 0.000 1.113 60 F CA -1.055 56.907 58.000 -0.063 0.000 1.022 60 F CB 1.441 40.406 39.000 -0.058 0.000 1.128 60 F HN 0.461 nan 8.300 nan 0.000 0.466 61 V N 3.456 123.195 119.914 -0.291 0.000 2.594 61 V HA 0.122 4.239 4.120 -0.005 0.000 0.253 61 V C 1.244 176.892 176.094 -0.744 0.000 1.069 61 V CA 1.016 63.068 62.300 -0.414 0.000 1.082 61 V CB -1.993 29.686 31.823 -0.239 0.000 0.680 61 V HN 1.365 nan 8.190 nan 0.000 0.469 62 G N 0.371 108.110 108.800 -1.769 0.000 2.752 62 G HA2 -0.173 3.784 3.960 -0.005 0.000 0.234 62 G HA3 -0.173 3.784 3.960 -0.005 0.000 0.234 62 G C -1.403 173.152 174.900 -0.575 0.000 1.367 62 G CA -0.331 43.998 45.100 -1.284 0.000 0.879 62 G HN 0.686 nan 8.290 nan 0.000 0.563 69 M N -0.905 118.659 119.600 -0.061 0.000 2.578 69 M HA 0.602 5.079 4.480 -0.005 0.000 0.276 69 M C -1.662 174.654 176.300 0.027 0.000 1.245 69 M CA -1.186 54.122 55.300 0.014 0.000 0.871 69 M CB 2.084 34.729 32.600 0.075 0.000 1.722 69 M HN 0.304 nan 8.290 nan 0.000 0.473 70 N N 1.908 120.592 118.700 -0.027 0.000 2.499 70 N HA 0.682 5.419 4.740 -0.005 0.000 0.281 70 N C -1.351 174.066 175.510 -0.154 0.000 1.098 70 N CA -0.134 52.827 53.050 -0.148 0.000 0.979 70 N CB 1.510 39.842 38.487 -0.258 0.000 1.121 70 N HN 0.598 nan 8.380 nan 0.000 0.466 71 L N 0.854 121.937 121.223 -0.233 0.000 2.333 71 L HA 0.594 4.931 4.340 -0.005 0.000 0.263 71 L C -1.025 175.669 176.870 -0.294 0.000 1.014 71 L CA -0.982 53.773 54.840 -0.141 0.000 0.820 71 L CB 1.576 43.593 42.059 -0.071 0.000 1.352 71 L HN 0.393 nan 8.230 nan 0.000 0.421 72 W N 1.443 122.709 121.300 -0.057 0.000 2.736 72 W HA 0.620 5.277 4.660 -0.005 0.000 0.335 72 W C -0.678 175.794 176.519 -0.079 0.000 1.059 72 W CA -0.473 56.834 57.345 -0.062 0.000 1.226 72 W CB 0.976 30.379 29.460 -0.094 0.000 1.416 72 W HN 0.092 nan 8.180 nan 0.000 0.505 73 L N 4.198 125.509 121.223 0.146 0.000 2.397 73 L HA 0.267 4.604 4.340 -0.005 0.000 0.271 73 L C 0.535 177.484 176.870 0.133 0.000 1.148 73 L CA -0.681 54.141 54.840 -0.030 0.000 0.825 73 L CB 0.343 42.250 42.059 -0.254 0.000 1.117 73 L HN 0.232 nan 8.230 nan 0.000 0.456 74 M N 2.133 121.808 119.600 0.125 0.000 2.227 74 M HA 0.044 4.521 4.480 -0.005 0.000 0.349 74 M C 1.321 177.734 176.300 0.188 0.000 1.443 74 M CA 0.098 55.481 55.300 0.139 0.000 1.110 74 M CB 0.713 33.383 32.600 0.117 0.000 1.773 74 M HN 0.706 nan 8.290 nan 0.000 0.463 75 T N -1.055 113.560 114.554 0.101 0.000 3.055 75 T HA 0.050 4.397 4.350 -0.005 0.000 0.265 75 T C 0.755 175.495 174.700 0.067 0.000 1.111 75 T CA 0.576 62.749 62.100 0.122 0.000 1.118 75 T CB 0.121 69.044 68.868 0.093 0.000 0.909 75 T HN 0.656 nan 8.240 nan 0.000 0.501 76 S N 0.920 116.628 115.700 0.013 0.000 2.580 76 S HA 0.406 4.873 4.470 -0.005 0.000 0.281 76 S C -2.859 171.756 174.600 0.025 0.000 1.129 76 S CA -0.964 57.244 58.200 0.013 0.000 0.862 76 S CB 1.932 65.153 63.200 0.035 0.000 1.090 76 S HN -0.039 nan 8.310 nan 0.000 0.451 77 P HA 0.091 nan 4.420 nan 0.000 0.245 77 P C 1.028 178.421 177.300 0.155 0.000 1.212 77 P CA 0.222 63.395 63.100 0.122 0.000 0.774 77 P CB 0.063 31.820 31.700 0.095 0.000 0.999 78 E N 0.731 121.024 120.200 0.154 0.000 2.086 78 E HA -0.246 4.101 4.350 -0.005 0.000 0.205 78 E C 1.575 178.306 176.600 0.218 0.000 1.027 78 E CA 1.612 58.145 56.400 0.221 0.000 0.830 78 E CB -0.718 29.166 29.700 0.307 0.000 0.751 78 E HN 0.354 nan 8.360 nan 0.000 0.456 79 Y N -1.190 119.074 120.300 -0.059 0.000 2.181 79 Y HA -0.230 4.317 4.550 -0.005 0.000 0.288 79 Y C 2.507 178.254 175.900 -0.255 0.000 1.146 79 Y CA 1.035 59.034 58.100 -0.169 0.000 1.164 79 Y CB -0.217 38.097 38.460 -0.243 0.000 0.982 79 Y HN 0.300 nan 8.280 nan 0.000 0.515 80 H N -0.960 118.176 119.070 0.110 0.000 2.395 80 H HA -0.109 4.444 4.556 -0.005 0.000 0.299 80 H C 2.153 177.457 175.328 -0.040 0.000 1.070 80 H CA 1.424 57.486 56.048 0.024 0.000 1.356 80 H CB -0.145 29.623 29.762 0.011 0.000 1.401 80 H HN 0.301 nan 8.280 nan 0.000 0.524 81 M N 0.159 119.771 119.600 0.020 0.000 2.229 81 M HA -0.127 4.350 4.480 -0.005 0.000 0.264 81 M C 1.808 177.949 176.300 -0.266 0.000 1.063 81 M CA 1.376 56.602 55.300 -0.125 0.000 1.114 81 M CB 0.017 32.518 32.600 -0.165 0.000 1.387 81 M HN 0.163 nan 8.290 nan 0.000 0.420 82 K N 0.036 120.269 120.400 -0.279 0.000 2.097 82 K HA -0.083 4.234 4.320 -0.005 0.000 0.205 82 K C 2.040 178.553 176.600 -0.145 0.000 1.050 82 K CA 1.053 57.184 56.287 -0.260 0.000 0.938 82 K CB -0.016 32.359 32.500 -0.209 0.000 0.718 82 K HN 0.312 nan 8.250 nan 0.000 0.442 83 R N 0.696 121.137 120.500 -0.098 0.000 2.075 83 R HA -0.042 4.295 4.340 -0.005 0.000 0.232 83 R C 2.294 178.569 176.300 -0.042 0.000 1.126 83 R CA 0.992 57.057 56.100 -0.058 0.000 0.963 83 R CB -0.291 29.991 30.300 -0.029 0.000 0.858 83 R HN 0.127 nan 8.270 nan 0.000 0.435 84 L N 0.201 121.400 121.223 -0.041 0.000 2.083 84 L HA -0.195 4.142 4.340 -0.005 0.000 0.209 84 L C 2.089 178.934 176.870 -0.042 0.000 1.083 84 L CA 0.672 55.493 54.840 -0.032 0.000 0.752 84 L CB -0.349 41.693 42.059 -0.029 0.000 0.899 84 L HN 0.178 nan 8.230 nan 0.000 0.433 85 L N -0.615 120.562 121.223 -0.076 0.000 2.046 85 L HA -0.162 4.175 4.340 -0.005 0.000 0.208 85 L C 2.453 179.298 176.870 -0.041 0.000 1.077 85 L CA 1.503 56.304 54.840 -0.065 0.000 0.747 85 L CB -0.819 41.175 42.059 -0.110 0.000 0.896 85 L HN 0.006 nan 8.230 nan 0.000 0.432 86 V N -0.419 119.467 119.914 -0.047 0.000 2.515 86 V HA -0.187 3.930 4.120 -0.005 0.000 0.250 86 V C 2.470 178.555 176.094 -0.015 0.000 1.058 86 V CA 1.317 63.599 62.300 -0.030 0.000 1.064 86 V CB -0.973 30.828 31.823 -0.036 0.000 0.675 86 V HN 0.485 nan 8.190 nan 0.000 0.461 87 A N -0.533 122.278 122.820 -0.015 0.000 2.235 87 A HA 0.389 4.706 4.320 -0.005 0.000 0.208 87 A C 1.828 179.413 177.584 0.001 0.000 1.172 87 A CA 0.979 53.013 52.037 -0.005 0.000 0.786 87 A CB -0.444 18.553 19.000 -0.005 0.000 0.804 87 A HN 1.234 nan 8.150 nan 0.000 0.479 88 G N -1.594 107.207 108.800 0.002 0.000 2.140 88 G HA2 -0.295 3.662 3.960 -0.005 0.000 0.211 88 G HA3 -0.295 3.662 3.960 -0.005 0.000 0.211 88 G C 0.938 175.846 174.900 0.014 0.000 1.013 88 G CA 0.536 45.643 45.100 0.012 0.000 0.705 88 G HN 1.372 nan 8.290 nan 0.000 0.508 89 C N -0.552 118.751 119.300 0.006 0.000 2.456 89 C HA 0.524 4.981 4.460 -0.005 0.000 0.279 89 C C 2.307 177.312 174.990 0.025 0.000 1.427 89 C CA 0.540 59.564 59.018 0.009 0.000 1.778 89 C CB -1.270 26.469 27.740 -0.002 0.000 1.842 89 C HN 2.474 nan 8.230 nan 0.000 0.531 90 G N 1.423 110.240 108.800 0.028 0.000 2.698 90 G HA2 -0.092 3.865 3.960 -0.005 0.000 0.233 90 G HA3 -0.092 3.865 3.960 -0.005 0.000 0.233 90 G C -2.583 172.350 174.900 0.056 0.000 1.352 90 G CA -0.222 44.904 45.100 0.042 0.000 0.879 90 G HN 0.554 nan 8.290 nan 0.000 0.567 91 P HA 0.399 nan 4.420 nan 0.000 0.262 91 P C 0.136 177.515 177.300 0.131 0.000 1.199 91 P CA 0.929 64.088 63.100 0.099 0.000 0.763 91 P CB 0.753 32.496 31.700 0.071 0.000 0.790 92 V N 1.910 121.930 119.914 0.177 0.000 3.078 92 V HA 0.851 4.968 4.120 -0.005 0.000 0.311 92 V C -0.689 175.534 176.094 0.215 0.000 1.138 92 V CA -1.196 61.189 62.300 0.142 0.000 1.007 92 V CB 2.016 33.879 31.823 0.067 0.000 1.045 92 V HN 0.507 nan 8.190 nan 0.000 0.432 93 F N 0.234 120.131 119.950 -0.087 0.000 2.629 93 F HA 0.922 5.446 4.527 -0.004 0.000 0.316 93 F C -0.787 174.942 175.800 -0.118 0.000 1.081 93 F CA -0.794 57.086 58.000 -0.199 0.000 0.954 93 F CB 2.110 40.579 39.000 -0.885 0.000 1.337 93 F HN 0.885 nan 8.300 nan 0.000 0.474 94 Q N 2.164 121.928 119.800 -0.060 0.000 2.340 94 Q HA 0.579 4.916 4.340 -0.005 0.000 0.276 94 Q C -2.365 173.666 176.000 0.052 0.000 1.048 94 Q CA -0.793 54.915 55.803 -0.159 0.000 0.832 94 Q CB 2.576 31.271 28.738 -0.071 0.000 1.373 94 Q HN 1.001 nan 8.270 nan 0.000 0.409 95 L N 4.383 125.618 121.223 0.021 0.000 2.356 95 L HA 0.520 4.857 4.340 -0.005 0.000 0.264 95 L C -0.568 176.300 176.870 -0.003 0.000 1.029 95 L CA -0.723 54.161 54.840 0.073 0.000 0.897 95 L CB 0.629 42.767 42.059 0.131 0.000 1.256 95 L HN 0.804 nan 8.230 nan 0.000 0.444 96 C N 0.426 119.706 119.300 -0.032 0.000 2.630 96 C HA 0.811 5.268 4.460 -0.005 0.000 0.346 96 C C 0.014 174.906 174.990 -0.164 0.000 1.245 96 C CA -1.274 57.698 59.018 -0.077 0.000 1.804 96 C CB 1.783 29.483 27.740 -0.067 0.000 2.279 96 C HN 0.729 nan 8.230 nan 0.000 0.498 97 R N 1.197 121.577 120.500 -0.200 0.000 2.254 97 R HA 0.650 4.987 4.340 -0.005 0.000 0.318 97 R C -0.346 175.575 176.300 -0.631 0.000 1.031 97 R CA 0.358 56.202 56.100 -0.427 0.000 0.905 97 R CB 0.701 30.786 30.300 -0.359 0.000 1.050 97 R HN 0.971 nan 8.270 nan 0.000 0.456 98 S N 3.399 118.508 115.700 -0.984 0.000 2.621 98 S HA 0.669 5.136 4.470 -0.005 0.000 0.302 98 S C -1.260 172.678 174.600 -1.103 0.000 1.093 98 S CA -0.442 57.234 58.200 -0.873 0.000 1.017 98 S CB 0.836 63.493 63.200 -0.905 0.000 1.077 98 S HN 0.416 nan 8.310 nan 0.000 0.517 99 F N 1.145 121.015 119.950 -0.134 0.000 2.547 99 F HA 0.599 5.123 4.527 -0.005 0.000 0.316 99 F C 0.252 176.271 175.800 0.364 0.000 1.121 99 F CA -0.754 57.322 58.000 0.126 0.000 0.911 99 F CB 1.600 40.638 39.000 0.063 0.000 1.179 99 F HN 0.221 nan 8.300 nan 0.000 0.443 100 R N 1.192 122.095 120.500 0.673 0.000 2.522 100 R HA 0.237 4.574 4.340 -0.005 0.000 0.283 100 R C -0.714 175.786 176.300 0.334 0.000 1.074 100 R CA -0.944 55.432 56.100 0.459 0.000 0.925 100 R CB 1.712 32.249 30.300 0.395 0.000 1.205 100 R HN 0.406 nan 8.270 nan 0.000 0.436 101 N N 2.334 120.950 118.700 -0.140 0.000 3.105 101 N HA -0.035 4.702 4.740 -0.005 0.000 0.309 101 N C -0.949 174.490 175.510 -0.118 0.000 1.291 101 N CA 0.492 53.230 53.050 -0.520 0.000 1.153 101 N CB 0.147 38.195 38.487 -0.731 0.000 1.447 101 N HN 0.497 nan 8.380 nan 0.000 0.555 102 E N 0.364 120.598 120.200 0.058 0.000 2.134 102 E HA 0.125 4.472 4.350 -0.005 0.000 0.278 102 E C -0.489 176.146 176.600 0.058 0.000 0.959 102 E CA -0.712 55.718 56.400 0.050 0.000 0.783 102 E CB 1.011 30.763 29.700 0.086 0.000 1.095 102 E HN 0.175 nan 8.360 nan 0.000 0.399 103 E N 2.208 122.410 120.200 0.003 0.000 2.760 103 E HA -0.167 4.180 4.350 -0.005 0.000 0.268 103 E C -0.315 176.304 176.600 0.032 0.000 0.935 103 E CA 0.628 57.035 56.400 0.012 0.000 0.960 103 E CB 0.318 30.003 29.700 -0.027 0.000 0.931 103 E HN 0.438 nan 8.360 nan 0.000 0.483 104 M N 3.141 122.780 119.600 0.065 0.000 2.246 104 M HA 0.219 4.696 4.480 -0.005 0.000 0.350 104 M C 0.254 176.579 176.300 0.042 0.000 1.406 104 M CA 0.548 55.895 55.300 0.079 0.000 1.089 104 M CB -0.049 32.597 32.600 0.076 0.000 1.782 104 M HN 0.511 nan 8.290 nan 0.000 0.457 105 G N 3.649 112.490 108.800 0.068 0.000 3.042 105 G HA2 0.341 4.298 3.960 -0.005 0.000 0.278 105 G HA3 0.341 4.298 3.960 -0.005 0.000 0.278 105 G C 0.119 175.014 174.900 -0.009 0.000 1.371 105 G CA -0.659 44.456 45.100 0.026 0.000 1.009 105 G HN 0.904 nan 8.290 nan 0.000 0.523 106 R N -1.429 118.987 120.500 -0.139 0.000 2.152 106 R HA -0.021 4.316 4.340 -0.005 0.000 0.232 106 R C 0.577 176.663 176.300 -0.356 0.000 1.117 106 R CA 1.510 57.404 56.100 -0.343 0.000 0.981 106 R CB -0.203 29.723 30.300 -0.624 0.000 0.870 106 R HN 0.636 nan 8.270 nan 0.000 0.451 107 Y N -1.592 118.758 120.300 0.083 0.000 2.588 107 Y HA 0.262 4.809 4.550 -0.004 0.000 0.247 107 Y C -0.444 175.353 175.900 -0.172 0.000 1.157 107 Y CA -0.976 57.103 58.100 -0.035 0.000 1.215 107 Y CB 0.750 39.163 38.460 -0.078 0.000 1.245 107 Y HN 0.092 nan 8.280 nan 0.000 0.534 108 H N -0.331 118.762 119.070 0.039 0.000 2.768 108 H HA 0.435 4.988 4.556 -0.005 0.000 0.371 108 H C -1.183 174.154 175.328 0.015 0.000 1.151 108 H CA -1.327 54.709 56.048 -0.020 0.000 1.165 108 H CB 1.706 31.457 29.762 -0.019 0.000 1.722 108 H HN -0.065 nan 8.280 nan 0.000 0.543 109 N N 1.137 119.933 118.700 0.160 0.000 2.264 109 N HA 0.290 5.027 4.740 -0.005 0.000 0.288 109 N C -2.250 173.419 175.510 0.265 0.000 1.094 109 N CA -2.023 51.135 53.050 0.180 0.000 0.817 109 N CB 2.309 40.888 38.487 0.152 0.000 1.604 109 N HN 0.199 nan 8.380 nan 0.000 0.473 110 P HA -0.120 nan 4.420 nan 0.000 0.218 110 P C -0.878 176.657 177.300 0.391 0.000 1.146 110 P CA 1.292 64.642 63.100 0.418 0.000 0.813 110 P CB 0.048 32.038 31.700 0.483 0.000 0.778 111 E N -0.136 120.187 120.200 0.204 0.000 2.248 111 E HA 0.549 4.896 4.350 -0.005 0.000 0.267 111 E C -0.769 175.855 176.600 0.040 0.000 0.877 111 E CA -1.065 55.274 56.400 -0.100 0.000 0.759 111 E CB 1.575 31.104 29.700 -0.286 0.000 1.182 111 E HN 0.053 nan 8.360 nan 0.000 0.418 112 F N -1.404 118.401 119.950 -0.242 0.000 2.711 112 F HA 0.578 5.102 4.527 -0.005 0.000 0.313 112 F C -1.084 174.619 175.800 -0.161 0.000 1.141 112 F CA -1.207 56.709 58.000 -0.140 0.000 0.941 112 F CB 1.293 40.248 39.000 -0.075 0.000 1.349 112 F HN 0.199 nan 8.300 nan 0.000 0.464 113 T N 2.778 117.333 114.554 0.002 0.000 2.767 113 T HA 0.517 4.864 4.350 -0.005 0.000 0.288 113 T C -0.591 174.126 174.700 0.028 0.000 0.963 113 T CA -0.162 61.891 62.100 -0.078 0.000 1.019 113 T CB 0.938 69.805 68.868 -0.001 0.000 0.923 113 T HN 0.675 nan 8.240 nan 0.000 0.468 114 M N 3.967 123.520 119.600 -0.079 0.000 2.404 114 M HA 0.543 5.020 4.480 -0.005 0.000 0.338 114 M C -1.337 175.012 176.300 0.083 0.000 1.150 114 M CA -0.981 54.348 55.300 0.048 0.000 1.016 114 M CB 1.185 33.772 32.600 -0.022 0.000 1.672 114 M HN 0.510 nan 8.290 nan 0.000 0.448 115 L N 4.219 125.532 121.223 0.149 0.000 2.316 115 L HA 0.568 4.905 4.340 -0.005 0.000 0.280 115 L C -1.417 175.622 176.870 0.282 0.000 1.006 115 L CA -0.108 54.863 54.840 0.218 0.000 0.836 115 L CB 0.905 43.110 42.059 0.244 0.000 1.221 115 L HN 0.850 nan 8.230 nan 0.000 0.418 116 E N 5.409 125.766 120.200 0.261 0.000 2.256 116 E HA 0.479 4.826 4.350 -0.005 0.000 0.268 116 E C -1.852 174.926 176.600 0.296 0.000 0.877 116 E CA -0.725 55.792 56.400 0.195 0.000 0.757 116 E CB 1.609 31.376 29.700 0.111 0.000 1.183 116 E HN 0.566 nan 8.360 nan 0.000 0.418 117 W N 3.384 124.552 121.300 -0.221 0.000 3.083 117 W HA 0.650 5.307 4.660 -0.006 0.000 0.333 117 W C -2.095 174.134 176.519 -0.483 0.000 1.217 117 W CA -0.837 56.399 57.345 -0.181 0.000 1.170 117 W CB 0.872 30.227 29.460 -0.176 0.000 1.437 117 W HN 0.319 nan 8.180 nan 0.000 0.557 118 Y N 1.557 121.967 120.300 0.183 0.000 2.477 118 Y HA 0.608 5.156 4.550 -0.005 0.000 0.347 118 Y C 0.058 175.998 175.900 0.067 0.000 0.981 118 Y CA -1.467 56.657 58.100 0.041 0.000 1.033 118 Y CB 2.359 40.830 38.460 0.018 0.000 1.245 118 Y HN 0.310 nan 8.280 nan 0.000 0.455 119 R N 3.213 123.756 120.500 0.072 0.000 2.407 119 R HA 0.344 4.681 4.340 -0.005 0.000 0.298 119 R C -3.132 173.145 176.300 -0.039 0.000 1.166 119 R CA -1.972 54.063 56.100 -0.109 0.000 1.006 119 R CB 1.445 31.429 30.300 -0.526 0.000 1.145 119 R HN 0.347 nan 8.270 nan 0.000 0.538 120 P HA -0.046 nan 4.420 nan 0.000 0.265 120 P C -0.418 176.783 177.300 -0.165 0.000 1.193 120 P CA 0.462 63.421 63.100 -0.234 0.000 0.765 120 P CB 0.337 31.826 31.700 -0.352 0.000 0.823 121 H N -1.269 117.952 119.070 0.251 0.000 3.109 121 H HA -0.200 4.352 4.556 -0.005 0.000 0.245 121 H C -0.609 174.930 175.328 0.352 0.000 1.187 121 H CA 0.687 56.892 56.048 0.263 0.000 1.136 121 H CB -2.578 27.314 29.762 0.216 0.000 1.243 121 H HN 0.564 nan 8.280 nan 0.000 0.328 122 Y N 2.032 122.426 120.300 0.157 0.000 2.328 122 Y HA 0.278 4.825 4.550 -0.004 0.000 0.337 122 Y C 1.011 176.947 175.900 0.060 0.000 1.008 122 Y CA -0.970 57.199 58.100 0.116 0.000 1.129 122 Y CB 0.978 39.514 38.460 0.126 0.000 1.185 122 Y HN 0.143 nan 8.280 nan 0.000 0.476 123 D N 1.393 121.823 120.400 0.049 0.000 2.433 123 D HA 0.018 4.655 4.640 -0.005 0.000 0.255 123 D C 1.207 177.473 176.300 -0.057 0.000 1.226 123 D CA -0.531 53.401 54.000 -0.113 0.000 1.015 123 D CB 0.636 41.360 40.800 -0.127 0.000 1.091 123 D HN 0.642 nan 8.370 nan 0.000 0.527 124 M N -0.502 119.001 119.600 -0.162 0.000 2.106 124 M HA -0.238 4.239 4.480 -0.005 0.000 0.259 124 M C 1.472 177.569 176.300 -0.338 0.000 1.068 124 M CA 1.577 56.784 55.300 -0.155 0.000 1.100 124 M CB -0.269 32.185 32.600 -0.242 0.000 1.351 124 M HN 0.509 nan 8.290 nan 0.000 0.404 125 Y N -0.712 119.458 120.300 -0.217 0.000 2.200 125 Y HA -0.197 4.352 4.550 -0.002 0.000 0.290 125 Y C 2.642 178.385 175.900 -0.262 0.000 1.137 125 Y CA 1.636 59.544 58.100 -0.319 0.000 1.163 125 Y CB -0.518 37.763 38.460 -0.299 0.000 0.988 125 Y HN 0.260 nan 8.280 nan 0.000 0.518 126 R N 0.138 120.614 120.500 -0.041 0.000 2.115 126 R HA -0.166 4.171 4.340 -0.005 0.000 0.230 126 R C 2.081 178.413 176.300 0.053 0.000 1.111 126 R CA 1.075 57.113 56.100 -0.103 0.000 0.976 126 R CB -0.377 29.722 30.300 -0.336 0.000 0.870 126 R HN 0.316 nan 8.270 nan 0.000 0.445 127 L N 0.615 121.920 121.223 0.137 0.000 2.056 127 L HA -0.067 4.270 4.340 -0.005 0.000 0.207 127 L C 1.983 178.882 176.870 0.048 0.000 1.078 127 L CA 1.684 56.669 54.840 0.242 0.000 0.749 127 L CB -0.321 41.862 42.059 0.206 0.000 0.901 127 L HN 0.207 nan 8.230 nan 0.000 0.433 128 M N -0.575 118.845 119.600 -0.299 0.000 2.149 128 M HA -0.239 4.238 4.480 -0.005 0.000 0.261 128 M C 2.019 178.102 176.300 -0.361 0.000 1.064 128 M CA 2.053 57.001 55.300 -0.588 0.000 1.102 128 M CB -0.650 31.325 32.600 -1.041 0.000 1.369 128 M HN 0.402 nan 8.290 nan 0.000 0.408 129 N N 0.475 119.049 118.700 -0.209 0.000 2.188 129 N HA -0.201 4.536 4.740 -0.005 0.000 0.184 129 N C 1.535 177.092 175.510 0.077 0.000 1.018 129 N CA 1.531 54.520 53.050 -0.102 0.000 0.858 129 N CB -0.016 38.425 38.487 -0.077 0.000 0.989 129 N HN 0.406 nan 8.380 nan 0.000 0.426 130 E N -0.637 119.691 120.200 0.214 0.000 2.072 130 E HA -0.097 4.250 4.350 -0.005 0.000 0.191 130 E C 1.711 178.578 176.600 0.446 0.000 0.985 130 E CA 0.963 57.602 56.400 0.399 0.000 0.801 130 E CB 0.057 30.113 29.700 0.594 0.000 0.750 130 E HN 0.170 nan 8.360 nan 0.000 0.452 131 V N 1.578 121.771 119.914 0.465 0.000 2.343 131 V HA -0.251 3.866 4.120 -0.005 0.000 0.247 131 V C 2.194 178.501 176.094 0.355 0.000 1.051 131 V CA 2.081 64.685 62.300 0.506 0.000 1.036 131 V CB -0.623 31.538 31.823 0.563 0.000 0.654 131 V HN 0.384 nan 8.190 nan 0.000 0.451 132 D N 0.236 120.841 120.400 0.343 0.000 2.116 132 D HA -0.207 4.430 4.640 -0.005 0.000 0.193 132 D C 1.855 178.232 176.300 0.128 0.000 0.998 132 D CA 1.553 55.701 54.000 0.247 0.000 0.836 132 D CB -0.223 40.611 40.800 0.058 0.000 0.951 132 D HN 0.409 nan 8.370 nan 0.000 0.449 133 D N -0.319 120.164 120.400 0.138 0.000 2.117 133 D HA -0.138 4.499 4.640 -0.005 0.000 0.197 133 D C 2.119 178.459 176.300 0.068 0.000 0.987 133 D CA 0.384 54.470 54.000 0.143 0.000 0.829 133 D CB -0.384 40.562 40.800 0.244 0.000 0.961 133 D HN 0.235 nan 8.370 nan 0.000 0.460 134 L N 0.737 121.877 121.223 -0.139 0.000 2.017 134 L HA -0.107 4.230 4.340 -0.005 0.000 0.208 134 L C 2.192 178.906 176.870 -0.260 0.000 1.073 134 L CA 1.365 55.849 54.840 -0.594 0.000 0.745 134 L CB -0.581 40.946 42.059 -0.887 0.000 0.894 134 L HN 0.010 nan 8.230 nan 0.000 0.432 135 L N -1.017 120.141 121.223 -0.109 0.000 2.017 135 L HA -0.264 4.073 4.340 -0.005 0.000 0.208 135 L C 2.668 179.489 176.870 -0.080 0.000 1.073 135 L CA 1.658 56.448 54.840 -0.083 0.000 0.745 135 L CB -0.751 41.272 42.059 -0.061 0.000 0.894 135 L HN 0.396 nan 8.230 nan 0.000 0.432 136 Q N -0.394 119.376 119.800 -0.050 0.000 2.077 136 Q HA -0.320 4.017 4.340 -0.005 0.000 0.206 136 Q C 2.210 178.192 176.000 -0.030 0.000 0.989 136 Q CA 2.098 57.879 55.803 -0.037 0.000 0.853 136 Q CB -0.222 28.512 28.738 -0.007 0.000 0.907 136 Q HN 0.518 nan 8.270 nan 0.000 0.418 137 Q N 0.552 120.334 119.800 -0.031 0.000 2.020 137 Q HA -0.158 4.179 4.340 -0.005 0.000 0.202 137 Q C 2.187 178.161 176.000 -0.043 0.000 0.982 137 Q CA 2.078 57.866 55.803 -0.025 0.000 0.838 137 Q CB -0.010 28.726 28.738 -0.002 0.000 0.899 137 Q HN 0.403 nan 8.270 nan 0.000 0.423 138 V N -1.554 118.312 119.914 -0.079 0.000 2.453 138 V HA -0.110 4.007 4.120 -0.005 0.000 0.247 138 V C 1.941 178.019 176.094 -0.026 0.000 1.048 138 V CA 1.446 63.708 62.300 -0.062 0.000 1.049 138 V CB -0.526 31.244 31.823 -0.088 0.000 0.672 138 V HN 0.363 nan 8.190 nan 0.000 0.457 139 L N 0.134 121.344 121.223 -0.021 0.000 2.554 139 L HA 0.296 4.633 4.340 -0.005 0.000 0.225 139 L C 1.253 178.136 176.870 0.021 0.000 1.104 139 L CA 0.933 55.784 54.840 0.019 0.000 0.866 139 L CB -0.529 41.557 42.059 0.045 0.000 1.047 139 L HN 0.499 nan 8.230 nan 0.000 0.468 140 D N 0.523 120.922 120.400 -0.002 0.000 2.772 140 D HA -0.187 4.450 4.640 -0.005 0.000 0.233 140 D C 0.125 176.431 176.300 0.009 0.000 1.143 140 D CA 0.677 54.679 54.000 0.004 0.000 0.700 140 D CB -0.973 39.834 40.800 0.012 0.000 1.076 140 D HN 0.507 nan 8.370 nan 0.000 0.430 141 C N -2.738 116.552 119.300 -0.018 0.000 2.354 141 C HA 0.933 5.390 4.460 -0.005 0.000 0.381 141 C C -1.896 173.065 174.990 -0.048 0.000 1.240 141 C CA -1.741 57.257 59.018 -0.033 0.000 2.089 141 C CB 0.821 28.465 27.740 -0.160 0.000 2.234 141 C HN 0.178 nan 8.230 nan 0.000 0.544 142 P HA 0.373 nan 4.420 nan 0.000 0.272 142 P C -0.219 177.061 177.300 -0.032 0.000 1.240 142 P CA 0.183 63.272 63.100 -0.019 0.000 0.791 142 P CB 0.223 31.927 31.700 0.006 0.000 0.978 143 A N 1.256 124.073 122.820 -0.006 0.000 2.507 143 A HA 0.432 4.749 4.320 -0.005 0.000 0.235 143 A C 0.600 178.202 177.584 0.030 0.000 1.070 143 A CA 0.222 52.264 52.037 0.009 0.000 0.768 143 A CB -0.648 18.356 19.000 0.006 0.000 1.011 143 A HN 0.608 nan 8.150 nan 0.000 0.502 144 A N 0.720 123.590 122.820 0.083 0.000 2.346 144 A HA 0.496 4.813 4.320 -0.005 0.000 0.252 144 A C 0.463 178.136 177.584 0.149 0.000 1.089 144 A CA 0.137 52.273 52.037 0.166 0.000 0.797 144 A CB 0.098 19.371 19.000 0.455 0.000 1.047 144 A HN 0.933 nan 8.150 nan 0.000 0.494 145 E N 0.239 120.559 120.200 0.199 0.000 2.231 145 E HA 0.527 4.874 4.350 -0.005 0.000 0.277 145 E C -1.104 175.655 176.600 0.264 0.000 0.999 145 E CA -0.443 56.063 56.400 0.178 0.000 0.827 145 E CB 0.973 30.771 29.700 0.164 0.000 1.101 145 E HN 0.442 nan 8.360 nan 0.000 0.393 146 S N 3.253 119.087 115.700 0.223 0.000 2.532 146 S HA 0.570 5.037 4.470 -0.005 0.000 0.299 146 S C -1.355 173.429 174.600 0.306 0.000 1.105 146 S CA -0.695 57.697 58.200 0.319 0.000 1.018 146 S CB 1.186 64.527 63.200 0.236 0.000 1.021 146 S HN 0.448 nan 8.310 nan 0.000 0.483 147 L N 2.798 124.189 121.223 0.281 0.000 2.455 147 L HA 0.567 4.904 4.340 -0.005 0.000 0.264 147 L C 0.132 176.821 176.870 -0.301 0.000 0.968 147 L CA -0.236 54.644 54.840 0.067 0.000 0.827 147 L CB 2.167 44.284 42.059 0.097 0.000 1.317 147 L HN 0.792 nan 8.230 nan 0.000 0.407 148 S N 2.169 117.555 115.700 -0.524 0.000 2.603 148 S HA 0.129 4.596 4.470 -0.005 0.000 0.268 148 S C 1.120 175.611 174.600 -0.181 0.000 1.317 148 S CA 0.012 57.762 58.200 -0.750 0.000 1.012 148 S CB 0.366 63.332 63.200 -0.390 0.000 0.926 148 S HN 0.611 nan 8.310 nan 0.000 0.539 149 Y N 1.303 121.460 120.300 -0.238 0.000 2.165 149 Y HA -0.221 4.326 4.550 -0.006 0.000 0.286 149 Y C 2.846 178.760 175.900 0.022 0.000 1.155 149 Y CA 2.359 60.384 58.100 -0.126 0.000 1.164 149 Y CB -0.337 37.920 38.460 -0.339 0.000 0.978 149 Y HN 0.929 nan 8.280 nan 0.000 0.513 150 Q N -0.064 119.841 119.800 0.175 0.000 2.050 150 Q HA -0.291 4.046 4.340 -0.005 0.000 0.202 150 Q C 2.186 178.232 176.000 0.077 0.000 0.980 150 Q CA 2.158 58.021 55.803 0.100 0.000 0.840 150 Q CB -0.202 28.575 28.738 0.065 0.000 0.898 150 Q HN 0.633 nan 8.270 nan 0.000 0.424 151 Q N -0.268 119.551 119.800 0.032 0.000 2.135 151 Q HA -0.161 4.176 4.340 -0.005 0.000 0.204 151 Q C 2.062 178.048 176.000 -0.023 0.000 0.981 151 Q CA 1.430 57.231 55.803 -0.003 0.000 0.856 151 Q CB -0.186 28.540 28.738 -0.020 0.000 0.902 151 Q HN 0.508 nan 8.270 nan 0.000 0.425 152 A N 0.112 122.940 122.820 0.014 0.000 1.898 152 A HA -0.148 4.169 4.320 -0.005 0.000 0.216 152 A C 1.781 179.369 177.584 0.007 0.000 1.181 152 A CA 1.003 53.051 52.037 0.019 0.000 0.620 152 A CB -0.713 18.305 19.000 0.030 0.000 0.819 152 A HN 0.328 nan 8.150 nan 0.000 0.442 153 F N -0.075 119.786 119.950 -0.148 0.000 2.113 153 F HA -0.116 4.407 4.527 -0.006 0.000 0.297 153 F C 2.176 177.923 175.800 -0.088 0.000 1.103 153 F CA 1.325 59.252 58.000 -0.121 0.000 1.248 153 F CB -0.226 38.700 39.000 -0.124 0.000 0.999 153 F HN 0.106 nan 8.300 nan 0.000 0.475 154 L N -0.392 120.889 121.223 0.096 0.000 2.012 154 L HA -0.251 4.086 4.340 -0.005 0.000 0.210 154 L C 2.573 179.388 176.870 -0.092 0.000 1.073 154 L CA 1.496 56.342 54.840 0.009 0.000 0.748 154 L CB -0.535 41.523 42.059 -0.002 0.000 0.891 154 L HN 0.064 nan 8.230 nan 0.000 0.431 155 R N -0.790 119.584 120.500 -0.211 0.000 2.066 155 R HA -0.186 4.151 4.340 -0.005 0.000 0.232 155 R C 2.173 178.190 176.300 -0.471 0.000 1.131 155 R CA 1.777 57.626 56.100 -0.418 0.000 0.955 155 R CB -0.221 29.661 30.300 -0.698 0.000 0.851 155 R HN 0.238 nan 8.270 nan 0.000 0.432 156 Y N -0.803 119.419 120.300 -0.129 0.000 2.503 156 Y HA 0.190 4.738 4.550 -0.003 0.000 0.278 156 Y C 1.383 177.187 175.900 -0.160 0.000 1.111 156 Y CA 0.408 58.409 58.100 -0.166 0.000 1.270 156 Y CB 0.487 38.795 38.460 -0.252 0.000 1.063 156 Y HN 0.025 nan 8.280 nan 0.000 0.548 157 L N -0.862 120.341 121.223 -0.033 0.000 3.086 157 L HA 0.191 4.528 4.340 -0.005 0.000 0.274 157 L C 0.042 176.918 176.870 0.010 0.000 1.184 157 L CA 0.107 54.928 54.840 -0.032 0.000 1.002 157 L CB 0.274 42.278 42.059 -0.091 0.000 1.383 157 L HN 0.023 nan 8.230 nan 0.000 0.582 158 E N 1.317 121.517 120.200 0.001 0.000 2.360 158 E HA -0.223 4.124 4.350 -0.005 0.000 0.238 158 E C -0.173 176.453 176.600 0.043 0.000 1.186 158 E CA 0.594 56.999 56.400 0.010 0.000 0.719 158 E CB -1.168 28.532 29.700 -0.001 0.000 1.236 158 E HN 0.452 nan 8.360 nan 0.000 0.386 159 I N 0.195 120.818 120.570 0.088 0.000 2.802 159 I HA 0.221 4.388 4.170 -0.005 0.000 0.298 159 I C -1.261 174.930 176.117 0.123 0.000 1.176 159 I CA -0.922 60.444 61.300 0.109 0.000 1.025 159 I CB 1.794 39.883 38.000 0.148 0.000 1.243 159 I HN -0.127 nan 8.210 nan 0.000 0.424 160 D N 8.462 128.901 120.400 0.065 0.000 2.380 160 D HA 0.296 4.933 4.640 -0.005 0.000 0.230 160 D C -1.747 174.537 176.300 -0.026 0.000 1.154 160 D CA -2.356 51.659 54.000 0.026 0.000 0.859 160 D CB 1.650 42.457 40.800 0.013 0.000 1.045 160 D HN 0.283 nan 8.370 nan 0.000 0.495 161 P HA -0.083 nan 4.420 nan 0.000 0.225 161 P C 1.310 178.524 177.300 -0.143 0.000 1.148 161 P CA 0.571 63.497 63.100 -0.291 0.000 0.779 161 P CB 0.464 31.664 31.700 -0.833 0.000 0.780 162 L N -1.579 119.589 121.223 -0.091 0.000 2.477 162 L HA 0.113 4.450 4.340 -0.005 0.000 0.220 162 L C 2.082 178.921 176.870 -0.052 0.000 1.106 162 L CA 0.661 55.454 54.840 -0.077 0.000 0.851 162 L CB -0.302 41.711 42.059 -0.076 0.000 0.994 162 L HN -0.054 nan 8.230 nan 0.000 0.462 163 S N -0.443 115.237 115.700 -0.034 0.000 2.599 163 S HA 0.285 4.752 4.470 -0.005 0.000 0.236 163 S C 1.045 175.643 174.600 -0.003 0.000 1.077 163 S CA -0.004 58.187 58.200 -0.014 0.000 0.906 163 S CB 0.340 63.536 63.200 -0.006 0.000 0.804 163 S HN 0.272 nan 8.310 nan 0.000 0.497 164 A N 3.106 125.927 122.820 0.002 0.000 2.561 164 A HA 0.282 4.599 4.320 -0.005 0.000 0.234 164 A C 0.081 177.676 177.584 0.019 0.000 1.055 164 A CA -0.089 51.958 52.037 0.017 0.000 0.756 164 A CB -0.267 18.753 19.000 0.033 0.000 0.986 164 A HN 0.515 nan 8.150 nan 0.000 0.505 165 D N 1.112 121.526 120.400 0.024 0.000 2.387 165 D HA 0.302 4.939 4.640 -0.005 0.000 0.251 165 D C 0.706 177.027 176.300 0.034 0.000 1.141 165 D CA -0.590 53.425 54.000 0.025 0.000 0.987 165 D CB 0.593 41.406 40.800 0.022 0.000 1.116 165 D HN 0.465 nan 8.370 nan 0.000 0.491 166 K N -0.609 119.812 120.400 0.034 0.000 2.218 166 K HA -0.137 4.180 4.320 -0.005 0.000 0.205 166 K C 1.698 178.324 176.600 0.043 0.000 1.046 166 K CA 1.464 57.776 56.287 0.042 0.000 0.933 166 K CB -0.300 32.223 32.500 0.038 0.000 0.728 166 K HN 0.461 nan 8.250 nan 0.000 0.454 167 T N 1.333 115.908 114.554 0.035 0.000 2.770 167 T HA -0.120 4.227 4.350 -0.005 0.000 0.263 167 T C 1.796 176.519 174.700 0.037 0.000 1.039 167 T CA 1.067 63.186 62.100 0.033 0.000 1.142 167 T CB -0.069 68.814 68.868 0.026 0.000 0.868 167 T HN 0.288 nan 8.240 nan 0.000 0.435 168 Q N 0.507 120.330 119.800 0.039 0.000 2.124 168 Q HA 0.005 4.342 4.340 -0.005 0.000 0.202 168 Q C 2.343 178.379 176.000 0.060 0.000 0.977 168 Q CA 1.047 56.876 55.803 0.044 0.000 0.850 168 Q CB -0.394 28.369 28.738 0.042 0.000 0.901 168 Q HN 0.467 nan 8.270 nan 0.000 0.429 169 L N 0.081 121.346 121.223 0.069 0.000 2.056 169 L HA -0.170 4.167 4.340 -0.005 0.000 0.207 169 L C 2.419 179.340 176.870 0.085 0.000 1.078 169 L CA 1.195 56.092 54.840 0.096 0.000 0.749 169 L CB -0.373 41.748 42.059 0.103 0.000 0.901 169 L HN 0.175 nan 8.230 nan 0.000 0.433 170 R N 0.018 120.557 120.500 0.065 0.000 2.152 170 R HA -0.150 4.187 4.340 -0.005 0.000 0.232 170 R C 2.084 178.410 176.300 0.043 0.000 1.117 170 R CA 1.043 57.175 56.100 0.054 0.000 0.981 170 R CB -0.184 30.141 30.300 0.043 0.000 0.870 170 R HN 0.498 nan 8.270 nan 0.000 0.451 171 E N 0.172 120.397 120.200 0.042 0.000 2.028 171 E HA -0.145 4.202 4.350 -0.005 0.000 0.191 171 E C 2.029 178.648 176.600 0.033 0.000 0.988 171 E CA 1.359 57.779 56.400 0.032 0.000 0.799 171 E CB 0.011 29.730 29.700 0.031 0.000 0.755 171 E HN 0.063 nan 8.360 nan 0.000 0.447 172 V N 1.501 121.443 119.914 0.047 0.000 2.407 172 V HA -0.285 3.832 4.120 -0.005 0.000 0.248 172 V C 2.318 178.435 176.094 0.038 0.000 1.055 172 V CA 1.759 64.086 62.300 0.046 0.000 1.049 172 V CB -0.795 31.072 31.823 0.074 0.000 0.662 172 V HN 0.320 nan 8.190 nan 0.000 0.455 173 A N 0.228 123.078 122.820 0.050 0.000 1.883 173 A HA -0.175 4.142 4.320 -0.005 0.000 0.217 173 A C 2.481 180.070 177.584 0.009 0.000 1.186 173 A CA 2.272 54.334 52.037 0.041 0.000 0.624 173 A CB -0.892 18.140 19.000 0.054 0.000 0.822 173 A HN 0.586 nan 8.150 nan 0.000 0.444 174 A N -0.016 122.810 122.820 0.009 0.000 1.873 174 A HA -0.215 4.102 4.320 -0.005 0.000 0.218 174 A C 2.019 179.595 177.584 -0.013 0.000 1.193 174 A CA 1.913 53.948 52.037 -0.004 0.000 0.629 174 A CB -0.488 18.513 19.000 0.002 0.000 0.826 174 A HN 0.428 nan 8.150 nan 0.000 0.447 175 K N -0.402 119.994 120.400 -0.005 0.000 2.360 175 K HA -0.059 4.258 4.320 -0.005 0.000 0.201 175 K C 1.185 177.772 176.600 -0.023 0.000 1.046 175 K CA 0.918 57.198 56.287 -0.011 0.000 0.940 175 K CB -0.352 32.146 32.500 -0.004 0.000 0.748 175 K HN 0.576 nan 8.250 nan 0.000 0.465 176 L N 0.371 121.577 121.223 -0.028 0.000 2.728 176 L HA 0.079 4.416 4.340 -0.005 0.000 0.238 176 L C -0.065 176.751 176.870 -0.090 0.000 1.143 176 L CA -0.237 54.574 54.840 -0.049 0.000 0.937 176 L CB -0.137 41.905 42.059 -0.029 0.000 1.225 176 L HN 0.095 nan 8.230 nan 0.000 0.507 177 D N 1.112 121.469 120.400 -0.072 0.000 2.746 177 D HA -0.207 4.430 4.640 -0.005 0.000 0.236 177 D C 0.240 176.468 176.300 -0.119 0.000 1.129 177 D CA 0.699 54.648 54.000 -0.085 0.000 0.691 177 D CB -1.047 39.698 40.800 -0.092 0.000 1.077 177 D HN 0.304 nan 8.370 nan 0.000 0.432 178 L N -0.191 120.974 121.223 -0.096 0.000 2.872 178 L HA 0.231 4.568 4.340 -0.005 0.000 0.245 178 L C 0.971 177.814 176.870 -0.045 0.000 1.211 178 L CA -0.354 54.425 54.840 -0.102 0.000 1.013 178 L CB 0.289 42.304 42.059 -0.072 0.000 1.326 178 L HN -0.038 nan 8.230 nan 0.000 0.525 187 D N 1.411 121.842 120.400 0.052 0.000 2.390 187 D HA 0.067 4.704 4.640 -0.005 0.000 0.249 187 D C 1.361 177.701 176.300 0.066 0.000 1.144 187 D CA 0.171 54.203 54.000 0.055 0.000 0.880 187 D CB 0.810 41.647 40.800 0.062 0.000 1.182 187 D HN 0.334 nan 8.370 nan 0.000 0.451 188 R N 2.889 123.423 120.500 0.057 0.000 2.073 188 R HA -0.157 4.180 4.340 -0.005 0.000 0.234 188 R C 0.741 177.091 176.300 0.083 0.000 1.134 188 R CA 1.503 57.640 56.100 0.062 0.000 0.952 188 R CB 0.008 30.333 30.300 0.042 0.000 0.850 188 R HN 0.604 nan 8.270 nan 0.000 0.433 189 D N -0.307 120.142 120.400 0.082 0.000 2.178 189 D HA -0.121 4.516 4.640 -0.005 0.000 0.201 189 D C 1.852 178.238 176.300 0.144 0.000 0.980 189 D CA 1.925 55.989 54.000 0.108 0.000 0.842 189 D CB -0.195 40.664 40.800 0.097 0.000 0.948 189 D HN 0.476 nan 8.370 nan 0.000 0.472 190 T N -0.966 113.668 114.554 0.133 0.000 2.904 190 T HA -0.094 4.252 4.350 -0.005 0.000 0.267 190 T C 2.060 176.854 174.700 0.156 0.000 1.059 190 T CA 0.351 62.537 62.100 0.144 0.000 1.137 190 T CB -0.282 68.660 68.868 0.124 0.000 0.879 190 T HN -0.046 nan 8.240 nan 0.000 0.467 191 L N 0.724 122.035 121.223 0.147 0.000 2.044 191 L HA 0.270 4.607 4.340 -0.005 0.000 0.205 191 L C 2.560 179.562 176.870 0.220 0.000 1.075 191 L CA 1.287 56.223 54.840 0.160 0.000 0.747 191 L CB -0.803 41.333 42.059 0.129 0.000 0.903 191 L HN 0.286 nan 8.230 nan 0.000 0.435 192 L N -1.363 120.000 121.223 0.233 0.000 2.083 192 L HA -0.260 4.077 4.340 -0.005 0.000 0.209 192 L C 2.539 179.675 176.870 0.442 0.000 1.083 192 L CA 1.181 56.230 54.840 0.349 0.000 0.752 192 L CB -0.519 41.702 42.059 0.270 0.000 0.899 192 L HN 0.394 nan 8.230 nan 0.000 0.433 193 Q N -0.458 119.530 119.800 0.312 0.000 2.079 193 Q HA -0.228 4.109 4.340 -0.005 0.000 0.200 193 Q C 2.244 178.390 176.000 0.244 0.000 0.974 193 Q CA 1.235 57.200 55.803 0.270 0.000 0.840 193 Q CB -0.184 28.648 28.738 0.158 0.000 0.898 193 Q HN 0.331 nan 8.270 nan 0.000 0.430 194 L N 0.737 122.101 121.223 0.235 0.000 2.017 194 L HA -0.183 4.154 4.340 -0.005 0.000 0.208 194 L C 1.963 179.000 176.870 0.279 0.000 1.073 194 L CA 1.633 56.634 54.840 0.268 0.000 0.745 194 L CB -0.413 41.810 42.059 0.273 0.000 0.894 194 L HN 0.196 nan 8.230 nan 0.000 0.432 195 L N -1.834 119.543 121.223 0.257 0.000 2.046 195 L HA -0.237 4.100 4.340 -0.005 0.000 0.208 195 L C 2.494 179.340 176.870 -0.041 0.000 1.077 195 L CA 1.534 56.464 54.840 0.150 0.000 0.747 195 L CB -0.788 41.417 42.059 0.243 0.000 0.896 195 L HN 0.294 nan 8.230 nan 0.000 0.432 196 F N 1.005 120.918 119.950 -0.063 0.000 2.075 196 F HA -0.229 4.295 4.527 -0.005 0.000 0.297 196 F C 2.579 178.229 175.800 -0.250 0.000 1.113 196 F CA 2.074 59.940 58.000 -0.223 0.000 1.218 196 F CB -0.402 38.618 39.000 0.033 0.000 0.984 196 F HN -0.087 nan 8.300 nan 0.000 0.472 197 T N 0.281 114.857 114.554 0.036 0.000 2.684 197 T HA -0.216 4.131 4.350 -0.005 0.000 0.267 197 T C 1.581 175.972 174.700 -0.516 0.000 1.036 197 T CA 2.072 64.003 62.100 -0.281 0.000 1.148 197 T CB -0.509 68.052 68.868 -0.512 0.000 0.863 197 T HN 0.193 nan 8.240 nan 0.000 0.436 198 F N -0.003 119.897 119.950 -0.084 0.000 2.656 198 F HA 0.383 4.907 4.527 -0.005 0.000 0.291 198 F C 2.377 178.061 175.800 -0.194 0.000 1.122 198 F CA -0.013 57.918 58.000 -0.114 0.000 1.427 198 F CB -0.230 38.734 39.000 -0.059 0.000 1.125 198 F HN 0.201 nan 8.300 nan 0.000 0.583 199 G N -1.074 107.645 108.800 -0.135 0.000 2.850 199 G HA2 0.190 4.147 3.960 -0.005 0.000 0.211 199 G HA3 0.190 4.147 3.960 -0.005 0.000 0.211 199 G C 1.220 175.841 174.900 -0.465 0.000 1.124 199 G CA 0.591 45.541 45.100 -0.251 0.000 0.769 199 G HN 0.171 nan 8.290 nan 0.000 0.535 200 V N -0.082 119.415 119.914 -0.695 0.000 2.948 200 V HA 0.073 4.190 4.120 -0.005 0.000 0.234 200 V C 2.274 177.807 176.094 -0.936 0.000 1.205 200 V CA 0.816 62.553 62.300 -0.938 0.000 1.234 200 V CB -0.049 30.950 31.823 -1.374 0.000 1.020 200 V HN 0.238 nan 8.190 nan 0.000 0.491 201 E N 1.501 121.133 120.200 -0.947 0.000 2.086 201 E HA -0.209 4.138 4.350 -0.005 0.000 0.200 201 E C -0.626 175.697 176.600 -0.461 0.000 1.012 201 E CA 1.984 57.961 56.400 -0.705 0.000 0.812 201 E CB -1.095 28.325 29.700 -0.467 0.000 0.743 201 E HN 0.545 nan 8.360 nan 0.000 0.453 202 P HA -0.083 nan 4.420 nan 0.000 0.234 202 P C -0.005 177.105 177.300 -0.315 0.000 1.167 202 P CA 1.151 64.092 63.100 -0.265 0.000 0.763 202 P CB 0.077 31.670 31.700 -0.178 0.000 0.835 203 N N -0.403 117.993 118.700 -0.507 0.000 2.220 203 N HA 0.160 4.897 4.740 -0.005 0.000 0.195 203 N C 0.820 176.007 175.510 -0.539 0.000 1.123 203 N CA -0.187 52.499 53.050 -0.606 0.000 0.874 203 N CB 0.168 37.987 38.487 -1.114 0.000 0.995 203 N HN 0.301 nan 8.380 nan 0.000 0.498 204 I N -4.215 116.094 120.570 -0.435 0.000 2.947 204 I HA 0.687 4.854 4.170 -0.005 0.000 0.314 204 I C 0.985 177.067 176.117 -0.059 0.000 1.028 204 I CA -1.053 60.119 61.300 -0.213 0.000 1.077 204 I CB 1.201 39.077 38.000 -0.208 0.000 1.274 204 I HN 0.019 nan 8.210 nan 0.000 0.485 205 G N 2.353 111.195 108.800 0.071 0.000 2.283 205 G HA2 -0.283 3.674 3.960 -0.005 0.000 0.280 205 G HA3 -0.283 3.674 3.960 -0.005 0.000 0.280 205 G C 0.614 175.603 174.900 0.148 0.000 1.029 205 G CA 0.864 46.077 45.100 0.188 0.000 0.840 205 G HN 0.870 nan 8.290 nan 0.000 0.505 206 K N -0.670 119.775 120.400 0.075 0.000 2.021 206 K HA 0.005 4.322 4.320 -0.005 0.000 0.205 206 K C 1.976 178.627 176.600 0.085 0.000 1.047 206 K CA 1.326 57.629 56.287 0.028 0.000 0.943 206 K CB -0.094 32.406 32.500 0.001 0.000 0.725 206 K HN 0.336 nan 8.250 nan 0.000 0.439 207 E N 1.107 121.386 120.200 0.132 0.000 2.400 207 E HA 0.015 4.362 4.350 -0.005 0.000 0.195 207 E C 0.208 176.956 176.600 0.246 0.000 1.012 207 E CA 0.541 57.032 56.400 0.152 0.000 0.875 207 E CB 0.429 30.187 29.700 0.095 0.000 0.859 207 E HN 0.370 nan 8.360 nan 0.000 0.498 208 K N -0.510 120.063 120.400 0.289 0.000 2.615 208 K HA 0.459 4.776 4.320 -0.005 0.000 0.291 208 K C -3.289 173.365 176.600 0.089 0.000 1.017 208 K CA -1.951 54.412 56.287 0.127 0.000 0.882 208 K CB 1.315 33.838 32.500 0.037 0.000 1.522 208 K HN -0.347 nan 8.250 nan 0.000 0.412 209 P HA 0.088 nan 4.420 nan 0.000 0.269 209 P C -0.979 176.401 177.300 0.133 0.000 1.209 209 P CA 0.010 63.070 63.100 -0.067 0.000 0.776 209 P CB 0.567 32.124 31.700 -0.238 0.000 0.876 210 T N 3.241 117.905 114.554 0.184 0.000 2.809 210 T HA 0.460 4.807 4.350 -0.005 0.000 0.284 210 T C -0.548 174.340 174.700 0.313 0.000 0.992 210 T CA -0.172 62.087 62.100 0.267 0.000 0.957 210 T CB 0.038 69.041 68.868 0.224 0.000 0.942 210 T HN 0.075 nan 8.240 nan 0.000 0.439 211 F N 2.236 122.346 119.950 0.266 0.000 2.404 211 F HA 0.523 5.047 4.527 -0.004 0.000 0.345 211 F C 0.231 176.273 175.800 0.404 0.000 1.110 211 F CA -0.713 57.495 58.000 0.348 0.000 1.130 211 F CB 1.221 40.373 39.000 0.252 0.000 1.129 211 F HN 0.175 nan 8.300 nan 0.000 0.500 212 V N 5.198 125.515 119.914 0.671 0.000 2.409 212 V HA 0.350 4.467 4.120 -0.005 0.000 0.291 212 V C -0.708 175.787 176.094 0.668 0.000 1.020 212 V CA -0.853 61.756 62.300 0.516 0.000 0.848 212 V CB 0.740 32.874 31.823 0.517 0.000 0.990 212 V HN 0.643 nan 8.190 nan 0.000 0.430 213 Y N 0.732 121.303 120.300 0.452 0.000 2.659 213 Y HA 0.721 5.267 4.550 -0.007 0.000 0.333 213 Y C 0.279 176.406 175.900 0.379 0.000 1.064 213 Y CA -1.621 56.746 58.100 0.444 0.000 1.141 213 Y CB 0.833 39.399 38.460 0.177 0.000 1.316 213 Y HN 0.707 nan 8.280 nan 0.000 0.509 214 H N -0.273 119.138 119.070 0.568 0.000 2.827 214 H HA -0.172 4.381 4.556 -0.006 0.000 0.330 214 H C -1.223 174.181 175.328 0.126 0.000 1.236 214 H CA -0.043 56.201 56.048 0.327 0.000 1.165 214 H CB -1.123 28.822 29.762 0.305 0.000 1.532 214 H HN 0.478 nan 8.280 nan 0.000 0.434 215 F N 0.800 120.787 119.950 0.060 0.000 2.485 215 F HA 0.150 4.675 4.527 -0.004 0.000 0.327 215 F C -1.366 174.212 175.800 -0.370 0.000 1.203 215 F CA -1.817 55.981 58.000 -0.336 0.000 1.295 215 F CB 0.034 38.891 39.000 -0.238 0.000 1.191 215 F HN 0.030 nan 8.300 nan 0.000 0.588 216 P HA 0.031 nan 4.420 nan 0.000 0.266 216 P C -0.245 176.984 177.300 -0.117 0.000 1.195 216 P CA 0.395 63.339 63.100 -0.259 0.000 0.768 216 P CB 0.649 32.174 31.700 -0.291 0.000 0.838 217 A N 3.032 125.795 122.820 -0.095 0.000 1.986 217 A HA -0.219 4.098 4.320 -0.005 0.000 0.220 217 A C 2.073 179.621 177.584 -0.060 0.000 1.171 217 A CA 2.402 54.400 52.037 -0.066 0.000 0.640 217 A CB -1.713 17.259 19.000 -0.047 0.000 0.811 217 A HN 0.616 nan 8.150 nan 0.000 0.451 218 S N -1.077 114.592 115.700 -0.053 0.000 2.507 218 S HA -0.101 4.366 4.470 -0.005 0.000 0.235 218 S C 1.214 175.795 174.600 -0.030 0.000 0.988 218 S CA 1.140 59.319 58.200 -0.035 0.000 0.944 218 S CB -0.240 62.948 63.200 -0.020 0.000 0.762 218 S HN 0.695 nan 8.310 nan 0.000 0.526 219 Q N -0.024 119.751 119.800 -0.041 0.000 2.206 219 Q HA 0.520 4.857 4.340 -0.005 0.000 0.265 219 Q C 1.370 177.317 176.000 -0.088 0.000 0.866 219 Q CA 0.120 55.906 55.803 -0.027 0.000 1.073 219 Q CB 0.585 29.333 28.738 0.016 0.000 1.165 219 Q HN 0.644 nan 8.270 nan 0.000 0.465 220 A N 0.159 122.907 122.820 -0.121 0.000 2.067 220 A HA -0.082 4.235 4.320 -0.005 0.000 0.219 220 A C 1.330 178.688 177.584 -0.377 0.000 1.158 220 A CA 1.115 53.023 52.037 -0.216 0.000 0.661 220 A CB -0.076 18.812 19.000 -0.188 0.000 0.801 220 A HN 0.412 nan 8.150 nan 0.000 0.452 221 S N -2.434 113.116 115.700 -0.251 0.000 4.139 221 S HA -0.271 4.196 4.470 -0.005 0.000 0.603 221 S C 0.276 174.675 174.600 -0.336 0.000 1.897 221 S CA 1.689 59.749 58.200 -0.232 0.000 4.241 221 S CB -1.472 61.580 63.200 -0.246 0.000 0.221 221 S HN 0.782 nan 8.310 nan 0.000 0.488 222 L N 1.890 122.770 121.223 -0.572 0.000 2.928 222 L HA 0.675 5.012 4.340 -0.005 0.000 0.246 222 L C 0.575 177.078 176.870 -0.611 0.000 1.239 222 L CA 0.850 55.461 54.840 -0.383 0.000 1.035 222 L CB -0.048 42.047 42.059 0.060 0.000 1.360 222 L HN 0.647 nan 8.230 nan 0.000 0.529 223 A N -0.741 121.521 122.820 -0.931 0.000 2.295 223 A HA 0.592 4.909 4.320 -0.005 0.000 0.318 223 A C 0.137 177.565 177.584 -0.260 0.000 1.134 223 A CA -0.413 51.271 52.037 -0.588 0.000 0.827 223 A CB 0.534 19.164 19.000 -0.617 0.000 1.136 223 A HN 0.306 nan 8.150 nan 0.000 0.493 224 Q N 0.272 119.993 119.800 -0.133 0.000 2.394 224 Q HA 0.302 4.639 4.340 -0.005 0.000 0.248 224 Q C -0.578 175.407 176.000 -0.025 0.000 0.992 224 Q CA 0.178 55.928 55.803 -0.089 0.000 0.888 224 Q CB 0.824 29.513 28.738 -0.082 0.000 1.257 224 Q HN 0.654 nan 8.270 nan 0.000 0.462 225 I N 1.111 121.667 120.570 -0.023 0.000 2.474 225 I HA 0.024 4.191 4.170 -0.005 0.000 0.287 225 I C 0.716 176.854 176.117 0.034 0.000 1.048 225 I CA -0.139 61.159 61.300 -0.003 0.000 1.383 225 I CB 1.387 39.383 38.000 -0.008 0.000 1.412 225 I HN 0.556 nan 8.210 nan 0.000 0.531 226 S N 3.266 118.978 115.700 0.020 0.000 2.563 226 S HA -0.014 4.453 4.470 -0.005 0.000 0.284 226 S C 1.361 175.984 174.600 0.039 0.000 1.331 226 S CA 0.075 58.288 58.200 0.022 0.000 1.047 226 S CB 0.698 63.831 63.200 -0.113 0.000 0.859 226 S HN 0.785 nan 8.310 nan 0.000 0.514 227 T N 1.975 116.567 114.554 0.063 0.000 2.978 227 T HA 0.098 4.445 4.350 -0.005 0.000 0.262 227 T C 1.303 176.036 174.700 0.056 0.000 1.063 227 T CA 0.735 62.873 62.100 0.064 0.000 1.140 227 T CB -0.351 68.561 68.868 0.073 0.000 0.886 227 T HN 0.632 nan 8.240 nan 0.000 0.470 228 E N 1.702 121.930 120.200 0.047 0.000 2.046 228 E HA 0.079 4.426 4.350 -0.005 0.000 0.190 228 E C 0.508 177.121 176.600 0.022 0.000 0.982 228 E CA 1.020 57.445 56.400 0.041 0.000 0.800 228 E CB 0.029 29.760 29.700 0.052 0.000 0.756 228 E HN 0.469 nan 8.360 nan 0.000 0.449 229 D N -1.065 119.316 120.400 -0.032 0.000 2.421 229 D HA 0.057 4.694 4.640 -0.005 0.000 0.254 229 D C 0.092 176.312 176.300 -0.134 0.000 1.238 229 D CA -0.451 53.492 54.000 -0.094 0.000 0.919 229 D CB 0.289 41.004 40.800 -0.142 0.000 1.152 229 D HN 0.168 nan 8.370 nan 0.000 0.552 230 H N 2.257 121.304 119.070 -0.038 0.000 2.541 230 H HA 0.013 4.567 4.556 -0.005 0.000 0.289 230 H C 1.019 176.318 175.328 -0.048 0.000 1.054 230 H CA 1.139 57.164 56.048 -0.039 0.000 1.250 230 H CB 0.055 29.800 29.762 -0.028 0.000 1.369 230 H HN 0.195 nan 8.280 nan 0.000 0.578 231 R N 0.505 120.682 120.500 -0.539 0.000 2.299 231 R HA 0.208 4.545 4.340 -0.005 0.000 0.197 231 R C -0.356 175.831 176.300 -0.188 0.000 0.971 231 R CA 0.233 56.133 56.100 -0.333 0.000 1.030 231 R CB 0.598 30.680 30.300 -0.363 0.000 0.932 231 R HN 0.174 nan 8.270 nan 0.000 0.477 232 V N 0.112 119.923 119.914 -0.173 0.000 2.864 232 V HA 0.637 4.754 4.120 -0.005 0.000 0.314 232 V C -0.536 175.515 176.094 -0.072 0.000 1.073 232 V CA -1.081 61.140 62.300 -0.132 0.000 0.956 232 V CB 1.924 33.624 31.823 -0.204 0.000 1.023 232 V HN 0.157 nan 8.190 nan 0.000 0.435 233 A N 1.793 124.619 122.820 0.011 0.000 2.337 233 A HA 0.680 4.997 4.320 -0.005 0.000 0.331 233 A C -0.091 177.619 177.584 0.209 0.000 1.137 233 A CA -0.589 51.478 52.037 0.050 0.000 0.807 233 A CB 0.763 19.756 19.000 -0.012 0.000 1.250 233 A HN 0.849 nan 8.150 nan 0.000 0.468 234 E N 1.110 121.440 120.200 0.216 0.000 2.148 234 E HA 0.132 4.479 4.350 -0.005 0.000 0.308 234 E C -0.018 176.791 176.600 0.348 0.000 1.278 234 E CA 0.035 56.642 56.400 0.346 0.000 1.368 234 E CB 0.037 29.926 29.700 0.315 0.000 1.229 234 E HN 0.444 nan 8.360 nan 0.000 0.494 235 R N 2.259 122.985 120.500 0.376 0.000 2.750 235 R HA 0.521 4.858 4.340 -0.005 0.000 0.281 235 R C -1.322 175.276 176.300 0.496 0.000 0.972 235 R CA -0.600 55.699 56.100 0.330 0.000 0.912 235 R CB 1.031 31.387 30.300 0.092 0.000 1.187 235 R HN 0.151 nan 8.270 nan 0.000 0.464 236 F N -0.571 119.559 119.950 0.299 0.000 2.626 236 F HA 0.618 5.143 4.527 -0.003 0.000 0.311 236 F C -1.289 174.657 175.800 0.243 0.000 1.088 236 F CA -0.928 57.326 58.000 0.424 0.000 0.949 236 F CB 1.692 40.953 39.000 0.434 0.000 1.322 236 F HN 0.434 nan 8.300 nan 0.000 0.461 237 E N 0.849 121.378 120.200 0.548 0.000 2.369 237 E HA 0.650 4.997 4.350 -0.005 0.000 0.270 237 E C -1.823 174.944 176.600 0.279 0.000 0.909 237 E CA -1.402 55.133 56.400 0.224 0.000 0.775 237 E CB 3.349 33.205 29.700 0.260 0.000 1.270 237 E HN 0.616 nan 8.360 nan 0.000 0.445 238 V N 2.467 122.305 119.914 -0.125 0.000 2.656 238 V HA 0.527 4.644 4.120 -0.005 0.000 0.307 238 V C -1.954 173.934 176.094 -0.343 0.000 1.051 238 V CA -0.383 61.746 62.300 -0.286 0.000 0.893 238 V CB 0.994 32.345 31.823 -0.787 0.000 0.999 238 V HN 0.579 nan 8.190 nan 0.000 0.426 239 Y N 5.847 126.125 120.300 -0.036 0.000 2.499 239 Y HA 0.761 5.308 4.550 -0.005 0.000 0.347 239 Y C -0.907 175.051 175.900 0.097 0.000 0.987 239 Y CA -0.718 57.394 58.100 0.020 0.000 1.044 239 Y CB 2.203 40.694 38.460 0.051 0.000 1.245 239 Y HN 0.701 nan 8.280 nan 0.000 0.461 240 Y N 2.264 122.581 120.300 0.028 0.000 2.390 240 Y HA 0.297 4.844 4.550 -0.005 0.000 0.324 240 Y C -0.459 175.419 175.900 -0.036 0.000 1.151 240 Y CA -2.190 55.906 58.100 -0.007 0.000 1.053 240 Y CB 1.324 39.760 38.460 -0.039 0.000 1.277 240 Y HN 0.708 nan 8.280 nan 0.000 0.432 241 K N 4.270 124.415 120.400 -0.425 0.000 3.035 241 K HA -0.214 4.103 4.320 -0.005 0.000 0.262 241 K C 0.869 177.332 176.600 -0.229 0.000 1.024 241 K CA 1.174 57.206 56.287 -0.424 0.000 0.748 241 K CB -1.590 30.529 32.500 -0.636 0.000 1.247 241 K HN 1.551 nan 8.250 nan 0.000 0.482 242 G N 0.266 108.989 108.800 -0.128 0.000 2.179 242 G HA2 -0.324 3.633 3.960 -0.005 0.000 0.260 242 G HA3 -0.324 3.633 3.960 -0.005 0.000 0.260 242 G C 0.156 174.979 174.900 -0.129 0.000 0.977 242 G CA 0.451 45.492 45.100 -0.097 0.000 0.641 242 G HN 0.708 nan 8.290 nan 0.000 0.533 243 I N -1.364 119.102 120.570 -0.172 0.000 2.569 243 I HA 0.765 4.932 4.170 -0.005 0.000 0.296 243 I C -0.125 175.885 176.117 -0.179 0.000 1.028 243 I CA -1.179 59.954 61.300 -0.279 0.000 1.082 243 I CB 1.884 39.552 38.000 -0.553 0.000 1.264 243 I HN 0.074 nan 8.210 nan 0.000 0.429 244 E N 5.935 125.983 120.200 -0.254 0.000 2.217 244 E HA 0.184 4.531 4.350 -0.005 0.000 0.279 244 E C -0.213 176.147 176.600 -0.401 0.000 1.068 244 E CA -0.219 55.858 56.400 -0.540 0.000 0.882 244 E CB 1.045 30.466 29.700 -0.465 0.000 1.039 244 E HN 0.839 nan 8.360 nan 0.000 0.418 245 L N 3.305 124.301 121.223 -0.378 0.000 2.357 245 L HA 0.336 4.673 4.340 -0.005 0.000 0.211 245 L C 0.718 177.462 176.870 -0.210 0.000 1.075 245 L CA 0.327 55.025 54.840 -0.236 0.000 0.830 245 L CB 0.265 42.230 42.059 -0.157 0.000 0.996 245 L HN 0.513 nan 8.230 nan 0.000 0.467 246 A N -0.437 122.224 122.820 -0.265 0.000 2.599 246 A HA 0.651 4.968 4.320 -0.005 0.000 0.290 246 A C -1.664 175.748 177.584 -0.286 0.000 1.101 246 A CA -0.454 51.451 52.037 -0.220 0.000 0.674 246 A CB 1.605 20.526 19.000 -0.132 0.000 1.277 246 A HN 0.047 nan 8.150 nan 0.000 0.419 247 N N -0.743 117.742 118.700 -0.358 0.000 2.397 247 N HA 0.658 5.395 4.740 -0.005 0.000 0.291 247 N C -0.599 174.445 175.510 -0.775 0.000 1.065 247 N CA 0.556 53.316 53.050 -0.483 0.000 0.884 247 N CB 2.054 40.342 38.487 -0.333 0.000 1.551 247 N HN 1.336 nan 8.380 nan 0.000 0.487 248 G N 0.840 108.896 108.800 -1.240 0.000 2.684 248 G HA2 0.770 4.727 3.960 -0.005 0.000 0.290 248 G HA3 0.770 4.727 3.960 -0.005 0.000 0.290 248 G C -1.689 172.595 174.900 -1.026 0.000 1.425 248 G CA -0.730 43.529 45.100 -1.401 0.000 0.822 248 G HN 0.454 nan 8.290 nan 0.000 0.482 249 F N -2.184 117.568 119.950 -0.330 0.000 2.779 249 F HA 0.626 5.149 4.527 -0.006 0.000 0.316 249 F C -0.848 175.028 175.800 0.128 0.000 1.164 249 F CA -1.515 56.459 58.000 -0.043 0.000 0.924 249 F CB 1.311 40.274 39.000 -0.062 0.000 1.348 249 F HN 0.605 nan 8.300 nan 0.000 0.467 250 H N 1.603 120.871 119.070 0.329 0.000 2.723 250 H HA 0.328 4.882 4.556 -0.004 0.000 0.294 250 H C -0.534 174.937 175.328 0.238 0.000 1.079 250 H CA -0.479 55.702 56.048 0.221 0.000 1.411 250 H CB 0.485 30.341 29.762 0.155 0.000 1.439 250 H HN 0.452 nan 8.280 nan 0.000 0.474 251 E N 4.106 124.369 120.200 0.103 0.000 2.414 251 E HA -0.014 4.333 4.350 -0.005 0.000 0.263 251 E C -0.074 176.441 176.600 -0.142 0.000 1.000 251 E CA -0.567 55.877 56.400 0.074 0.000 0.914 251 E CB 1.031 30.823 29.700 0.154 0.000 0.948 251 E HN 0.493 nan 8.360 nan 0.000 0.444 252 L N 3.288 124.450 121.223 -0.102 0.000 2.410 252 L HA 0.038 4.375 4.340 -0.005 0.000 0.273 252 L C 1.099 177.894 176.870 -0.126 0.000 1.144 252 L CA 0.651 55.401 54.840 -0.151 0.000 0.863 252 L CB 0.547 42.499 42.059 -0.177 0.000 1.140 252 L HN 0.596 nan 8.230 nan 0.000 0.463 253 T N -0.713 113.768 114.554 -0.121 0.000 3.023 253 T HA 0.184 4.531 4.350 -0.005 0.000 0.253 253 T C 0.408 175.053 174.700 -0.092 0.000 1.038 253 T CA -0.013 62.032 62.100 -0.092 0.000 0.962 253 T CB -0.387 68.443 68.868 -0.063 0.000 1.018 253 T HN 0.605 nan 8.240 nan 0.000 0.521 254 D N 1.179 121.517 120.400 -0.104 0.000 2.338 254 D HA 0.587 5.224 4.640 -0.005 0.000 0.255 254 D C 1.389 177.612 176.300 -0.127 0.000 1.237 254 D CA 0.127 54.069 54.000 -0.098 0.000 0.883 254 D CB 0.986 41.731 40.800 -0.091 0.000 1.087 254 D HN 0.210 nan 8.370 nan 0.000 0.485 255 A N 4.663 127.417 122.820 -0.109 0.000 1.902 255 A HA -0.191 4.126 4.320 -0.005 0.000 0.217 255 A C 2.090 179.596 177.584 -0.130 0.000 1.181 255 A CA 1.117 53.080 52.037 -0.122 0.000 0.623 255 A CB -0.196 18.753 19.000 -0.086 0.000 0.818 255 A HN 0.674 nan 8.150 nan 0.000 0.443 256 R N -0.767 119.673 120.500 -0.100 0.000 2.081 256 R HA -0.135 4.202 4.340 -0.005 0.000 0.235 256 R C 2.311 178.538 176.300 -0.122 0.000 1.131 256 R CA 1.486 57.531 56.100 -0.093 0.000 0.960 256 R CB -0.298 29.962 30.300 -0.066 0.000 0.856 256 R HN 0.779 nan 8.270 nan 0.000 0.436 257 E N 0.596 120.716 120.200 -0.133 0.000 2.106 257 E HA -0.260 4.087 4.350 -0.005 0.000 0.192 257 E C 2.035 178.491 176.600 -0.239 0.000 0.984 257 E CA 1.121 57.429 56.400 -0.153 0.000 0.806 257 E CB 0.176 29.795 29.700 -0.136 0.000 0.750 257 E HN 0.100 nan 8.360 nan 0.000 0.458 258 Q N 0.883 120.499 119.800 -0.307 0.000 2.084 258 Q HA -0.228 4.109 4.340 -0.005 0.000 0.202 258 Q C 1.970 177.537 176.000 -0.722 0.000 0.978 258 Q CA 2.110 57.584 55.803 -0.548 0.000 0.844 258 Q CB -0.227 28.198 28.738 -0.521 0.000 0.898 258 Q HN 0.287 nan 8.270 nan 0.000 0.426 259 Q N -0.411 119.155 119.800 -0.390 0.000 2.124 259 Q HA -0.204 4.133 4.340 -0.005 0.000 0.202 259 Q C 2.018 177.943 176.000 -0.124 0.000 0.977 259 Q CA 1.903 57.590 55.803 -0.193 0.000 0.850 259 Q CB -0.004 28.685 28.738 -0.081 0.000 0.901 259 Q HN 0.542 nan 8.270 nan 0.000 0.429 260 Q N -0.585 119.129 119.800 -0.144 0.000 2.119 260 Q HA -0.100 4.237 4.340 -0.005 0.000 0.201 260 Q C 2.121 178.069 176.000 -0.087 0.000 0.972 260 Q CA 1.176 56.926 55.803 -0.088 0.000 0.847 260 Q CB 0.040 28.727 28.738 -0.085 0.000 0.903 260 Q HN 0.320 nan 8.270 nan 0.000 0.433 261 R N -0.356 120.038 120.500 -0.177 0.000 2.092 261 R HA -0.101 4.235 4.340 -0.005 0.000 0.231 261 R C 1.946 178.259 176.300 0.022 0.000 1.119 261 R CA 1.042 57.062 56.100 -0.132 0.000 0.970 261 R CB -0.142 30.019 30.300 -0.232 0.000 0.864 261 R HN 0.203 nan 8.270 nan 0.000 0.440 262 F N 1.549 121.471 119.950 -0.047 0.000 2.186 262 F HA -0.117 4.407 4.527 -0.005 0.000 0.299 262 F C 2.378 178.157 175.800 -0.035 0.000 1.090 262 F CA 0.956 58.935 58.000 -0.035 0.000 1.307 262 F CB -0.585 38.395 39.000 -0.034 0.000 1.019 262 F HN -0.068 nan 8.300 nan 0.000 0.489 263 E N 0.232 120.524 120.200 0.153 0.000 2.106 263 E HA -0.185 4.162 4.350 -0.005 0.000 0.192 263 E C 2.125 178.749 176.600 0.039 0.000 0.984 263 E CA 0.841 57.284 56.400 0.072 0.000 0.806 263 E CB -0.533 29.191 29.700 0.040 0.000 0.750 263 E HN 0.540 nan 8.360 nan 0.000 0.458 264 Q N 0.634 120.452 119.800 0.030 0.000 2.050 264 Q HA -0.165 4.172 4.340 -0.005 0.000 0.202 264 Q C 1.831 177.836 176.000 0.008 0.000 0.980 264 Q CA 1.419 57.227 55.803 0.008 0.000 0.840 264 Q CB -0.043 28.692 28.738 -0.005 0.000 0.898 264 Q HN 0.197 nan 8.270 nan 0.000 0.424 265 D N 0.394 120.815 120.400 0.034 0.000 2.106 265 D HA -0.164 4.473 4.640 -0.005 0.000 0.191 265 D C 1.591 177.875 176.300 -0.027 0.000 0.997 265 D CA 1.061 55.067 54.000 0.011 0.000 0.834 265 D CB -0.395 40.441 40.800 0.061 0.000 0.956 265 D HN 0.177 nan 8.370 nan 0.000 0.448 266 N N 0.431 119.122 118.700 -0.015 0.000 2.223 266 N HA -0.079 4.658 4.740 -0.005 0.000 0.185 266 N C 1.797 177.283 175.510 -0.040 0.000 1.016 266 N CA 0.534 53.556 53.050 -0.046 0.000 0.863 266 N CB -0.054 38.416 38.487 -0.028 0.000 0.983 266 N HN 0.269 nan 8.380 nan 0.000 0.429 267 R N 0.807 121.294 120.500 -0.021 0.000 2.090 267 R HA -0.008 4.329 4.340 -0.005 0.000 0.228 267 R C 2.099 178.383 176.300 -0.026 0.000 1.110 267 R CA 0.812 56.901 56.100 -0.019 0.000 0.973 267 R CB -0.088 30.206 30.300 -0.010 0.000 0.869 267 R HN 0.215 nan 8.270 nan 0.000 0.440 268 K N 1.018 121.399 120.400 -0.031 0.000 2.057 268 K HA -0.142 4.175 4.320 -0.005 0.000 0.207 268 K C 2.110 178.681 176.600 -0.050 0.000 1.049 268 K CA 1.240 57.505 56.287 -0.036 0.000 0.931 268 K CB 0.083 32.557 32.500 -0.044 0.000 0.714 268 K HN 0.031 nan 8.250 nan 0.000 0.440 269 R N -0.078 120.380 120.500 -0.071 0.000 2.083 269 R HA -0.143 4.194 4.340 -0.005 0.000 0.237 269 R C 2.370 178.630 176.300 -0.067 0.000 1.137 269 R CA 1.571 57.616 56.100 -0.091 0.000 0.951 269 R CB -0.407 29.806 30.300 -0.145 0.000 0.851 269 R HN 0.252 nan 8.270 nan 0.000 0.434 270 A N 0.942 123.729 122.820 -0.054 0.000 1.933 270 A HA -0.129 4.188 4.320 -0.005 0.000 0.218 270 A C 2.326 179.896 177.584 -0.024 0.000 1.175 270 A CA 1.705 53.720 52.037 -0.036 0.000 0.628 270 A CB -0.667 18.317 19.000 -0.026 0.000 0.814 270 A HN 0.438 nan 8.150 nan 0.000 0.444 271 A N -0.201 122.607 122.820 -0.021 0.000 2.019 271 A HA -0.132 4.185 4.320 -0.005 0.000 0.219 271 A C 1.988 179.567 177.584 -0.009 0.000 1.164 271 A CA 1.292 53.322 52.037 -0.012 0.000 0.644 271 A CB -0.315 18.680 19.000 -0.009 0.000 0.805 271 A HN 0.530 nan 8.150 nan 0.000 0.449 272 R N -1.261 119.230 120.500 -0.015 0.000 2.427 272 R HA 0.259 4.596 4.340 -0.005 0.000 0.262 272 R C 1.013 177.307 176.300 -0.010 0.000 0.943 272 R CA 0.502 56.597 56.100 -0.008 0.000 1.081 272 R CB -0.185 30.110 30.300 -0.009 0.000 1.166 272 R HN 0.646 nan 8.270 nan 0.000 0.534 273 G N 1.854 110.646 108.800 -0.014 0.000 2.168 273 G HA2 -0.284 3.673 3.960 -0.005 0.000 0.257 273 G HA3 -0.284 3.673 3.960 -0.005 0.000 0.257 273 G C 0.123 175.011 174.900 -0.019 0.000 0.997 273 G CA 0.200 45.293 45.100 -0.012 0.000 0.708 273 G HN 0.221 nan 8.290 nan 0.000 0.520 274 L N 1.153 122.353 121.223 -0.038 0.000 2.379 274 L HA 0.496 4.833 4.340 -0.005 0.000 0.269 274 L C -1.266 175.551 176.870 -0.089 0.000 1.084 274 L CA -2.325 52.480 54.840 -0.058 0.000 0.802 274 L CB 1.014 43.024 42.059 -0.082 0.000 1.175 274 L HN -0.045 nan 8.230 nan 0.000 0.448 275 P HA 0.081 nan 4.420 nan 0.000 0.271 275 P C -1.445 175.689 177.300 -0.276 0.000 1.218 275 P CA -0.392 62.642 63.100 -0.110 0.000 0.780 275 P CB 0.698 32.397 31.700 -0.002 0.000 0.901 276 Q N 0.936 120.641 119.800 -0.159 0.000 2.243 276 Q HA 0.323 4.660 4.340 -0.005 0.000 0.252 276 Q C -0.229 175.705 176.000 -0.110 0.000 0.909 276 Q CA -0.243 55.455 55.803 -0.174 0.000 0.922 276 Q CB 0.887 29.587 28.738 -0.064 0.000 1.215 276 Q HN 0.541 nan 8.270 nan 0.000 0.427 277 H N 1.802 120.814 119.070 -0.097 0.000 2.499 277 H HA 0.347 4.900 4.556 -0.005 0.000 0.340 277 H C -2.098 173.123 175.328 -0.179 0.000 1.148 277 H CA -2.560 53.371 56.048 -0.196 0.000 1.215 277 H CB 1.235 30.772 29.762 -0.375 0.000 1.529 277 H HN 0.476 nan 8.280 nan 0.000 0.510 278 P HA 0.022 nan 4.420 nan 0.000 0.271 278 P C -0.409 176.818 177.300 -0.123 0.000 1.220 278 P CA -0.116 62.958 63.100 -0.043 0.000 0.768 278 P CB 0.781 32.489 31.700 0.014 0.000 0.848 279 I N 3.441 123.964 120.570 -0.079 0.000 2.556 279 I HA -0.024 4.143 4.170 -0.005 0.000 0.284 279 I C 1.270 177.339 176.117 -0.080 0.000 1.114 279 I CA 0.409 61.639 61.300 -0.116 0.000 1.418 279 I CB -0.283 37.727 38.000 0.016 0.000 1.394 279 I HN 0.304 nan 8.210 nan 0.000 0.552 280 D N 6.287 126.621 120.400 -0.111 0.000 2.385 280 D HA -0.032 4.605 4.640 -0.005 0.000 0.260 280 D C 1.185 177.475 176.300 -0.017 0.000 1.326 280 D CA -0.005 53.972 54.000 -0.038 0.000 1.023 280 D CB 0.652 41.478 40.800 0.044 0.000 1.083 280 D HN 0.635 nan 8.370 nan 0.000 0.517 281 Q N 2.345 122.144 119.800 -0.001 0.000 2.291 281 Q HA -0.168 4.169 4.340 -0.005 0.000 0.206 281 Q C 1.061 177.056 176.000 -0.007 0.000 0.976 281 Q CA 1.131 56.938 55.803 0.007 0.000 0.875 281 Q CB -0.248 28.498 28.738 0.014 0.000 0.927 281 Q HN 0.428 nan 8.270 nan 0.000 0.450 282 N N 0.468 119.160 118.700 -0.012 0.000 2.188 282 N HA -0.120 4.617 4.740 -0.005 0.000 0.184 282 N C 1.640 177.119 175.510 -0.052 0.000 1.018 282 N CA 0.953 53.990 53.050 -0.021 0.000 0.858 282 N CB -0.049 38.432 38.487 -0.011 0.000 0.989 282 N HN 0.199 nan 8.380 nan 0.000 0.426 283 L N 1.076 122.248 121.223 -0.085 0.000 2.005 283 L HA -0.081 4.256 4.340 -0.005 0.000 0.207 283 L C 1.739 178.545 176.870 -0.106 0.000 1.072 283 L CA 1.477 56.230 54.840 -0.145 0.000 0.744 283 L CB -0.507 41.362 42.059 -0.316 0.000 0.895 283 L HN 0.122 nan 8.230 nan 0.000 0.433 284 I N 0.080 120.613 120.570 -0.062 0.000 2.208 284 I HA -0.232 3.935 4.170 -0.005 0.000 0.245 284 I C 2.530 178.618 176.117 -0.048 0.000 1.097 284 I CA 1.250 62.520 61.300 -0.049 0.000 1.363 284 I CB -1.486 36.511 38.000 -0.006 0.000 1.051 284 I HN 0.393 nan 8.210 nan 0.000 0.413 285 E N 0.809 120.988 120.200 -0.034 0.000 2.153 285 E HA -0.126 4.221 4.350 -0.005 0.000 0.194 285 E C 2.310 178.889 176.600 -0.034 0.000 0.988 285 E CA 1.310 57.693 56.400 -0.028 0.000 0.811 285 E CB -0.147 29.544 29.700 -0.016 0.000 0.746 285 E HN 0.490 nan 8.360 nan 0.000 0.466 286 A N 1.138 123.931 122.820 -0.045 0.000 1.898 286 A HA -0.091 4.226 4.320 -0.005 0.000 0.216 286 A C 2.367 179.920 177.584 -0.053 0.000 1.181 286 A CA 0.819 52.828 52.037 -0.047 0.000 0.620 286 A CB -0.653 18.312 19.000 -0.058 0.000 0.819 286 A HN 0.172 nan 8.150 nan 0.000 0.442 287 L N -0.630 120.551 121.223 -0.070 0.000 2.079 287 L HA -0.222 4.115 4.340 -0.005 0.000 0.210 287 L C 2.549 179.385 176.870 -0.056 0.000 1.081 287 L CA 1.652 56.447 54.840 -0.074 0.000 0.752 287 L CB -0.462 41.536 42.059 -0.102 0.000 0.896 287 L HN 0.386 nan 8.230 nan 0.000 0.433 288 K N -0.404 119.967 120.400 -0.049 0.000 2.057 288 K HA -0.132 4.185 4.320 -0.005 0.000 0.207 288 K C 2.066 178.650 176.600 -0.027 0.000 1.049 288 K CA 1.116 57.380 56.287 -0.037 0.000 0.931 288 K CB -0.212 32.269 32.500 -0.031 0.000 0.714 288 K HN 0.089 nan 8.250 nan 0.000 0.440 289 V N 0.235 120.134 119.914 -0.025 0.000 2.295 289 V HA -0.121 3.996 4.120 -0.005 0.000 0.246 289 V C 0.957 177.042 176.094 -0.014 0.000 1.049 289 V CA 1.566 63.856 62.300 -0.016 0.000 1.024 289 V CB -0.436 31.378 31.823 -0.015 0.000 0.648 289 V HN 0.636 nan 8.190 nan 0.000 0.447 290 G N 0.044 108.831 108.800 -0.021 0.000 2.897 290 G HA2 0.006 3.963 3.960 -0.005 0.000 0.392 290 G HA3 0.006 3.963 3.960 -0.005 0.000 0.392 290 G C -0.908 173.983 174.900 -0.016 0.000 1.263 290 G CA -0.227 44.864 45.100 -0.015 0.000 1.185 290 G HN 0.207 nan 8.290 nan 0.000 0.573 291 M N 5.085 124.670 119.600 -0.025 0.000 2.264 291 M HA 0.585 5.062 4.480 -0.005 0.000 0.352 291 M C -1.698 174.597 176.300 -0.008 0.000 1.173 291 M CA -1.970 53.313 55.300 -0.029 0.000 1.075 291 M CB 1.402 33.972 32.600 -0.051 0.000 1.621 291 M HN 0.362 nan 8.290 nan 0.000 0.457 292 P HA 0.050 nan 4.420 nan 0.000 0.269 292 P C -1.347 175.956 177.300 0.005 0.000 1.209 292 P CA 0.037 63.144 63.100 0.011 0.000 0.776 292 P CB 0.281 31.962 31.700 -0.031 0.000 0.876 293 D N 1.165 121.603 120.400 0.063 0.000 2.450 293 D HA 0.190 4.827 4.640 -0.005 0.000 0.247 293 D C -0.165 176.195 176.300 0.099 0.000 1.162 293 D CA 0.291 54.361 54.000 0.116 0.000 0.879 293 D CB 0.041 40.980 40.800 0.232 0.000 1.163 293 D HN 0.592 nan 8.370 nan 0.000 0.472 294 C N 0.684 120.080 119.300 0.160 0.000 3.320 294 C HA 0.809 5.265 4.460 -0.005 0.000 0.335 294 C C -0.881 174.295 174.990 0.310 0.000 1.430 294 C CA -0.943 58.191 59.018 0.193 0.000 1.271 294 C CB 1.211 29.023 27.740 0.119 0.000 1.609 294 C HN 0.488 nan 8.230 nan 0.000 0.457 295 S N -0.452 115.415 115.700 0.278 0.000 2.513 295 S HA 0.932 5.399 4.470 -0.005 0.000 0.299 295 S C -0.050 174.555 174.600 0.008 0.000 1.087 295 S CA 0.060 58.401 58.200 0.236 0.000 1.012 295 S CB 1.769 65.127 63.200 0.264 0.000 1.044 295 S HN 1.514 nan 8.310 nan 0.000 0.485 296 G N 0.503 109.179 108.800 -0.206 0.000 2.642 296 G HA2 0.786 4.743 3.960 -0.005 0.000 0.293 296 G HA3 0.786 4.743 3.960 -0.005 0.000 0.293 296 G C -1.186 173.194 174.900 -0.867 0.000 1.341 296 G CA -0.821 43.781 45.100 -0.829 0.000 0.916 296 G HN 1.081 nan 8.290 nan 0.000 0.474 297 V N -2.793 116.483 119.914 -1.064 0.000 3.048 297 V HA 0.922 5.039 4.120 -0.005 0.000 0.303 297 V C -0.374 175.314 176.094 -0.677 0.000 1.214 297 V CA -0.959 60.812 62.300 -0.880 0.000 0.984 297 V CB 1.291 32.611 31.823 -0.839 0.000 1.054 297 V HN 1.829 nan 8.190 nan 0.000 0.430 298 A N 4.040 126.590 122.820 -0.451 0.000 2.330 298 A HA 0.933 5.250 4.320 -0.005 0.000 0.313 298 A C -1.044 176.472 177.584 -0.114 0.000 1.124 298 A CA -0.632 51.288 52.037 -0.196 0.000 0.774 298 A CB 1.501 20.420 19.000 -0.136 0.000 1.198 298 A HN 1.646 nan 8.150 nan 0.000 0.465 299 L N 2.544 123.784 121.223 0.028 0.000 2.386 299 L HA 0.815 5.152 4.340 -0.005 0.000 0.271 299 L C 0.375 177.296 176.870 0.085 0.000 0.993 299 L CA -0.637 54.231 54.840 0.047 0.000 0.819 299 L CB 2.012 44.161 42.059 0.150 0.000 1.294 299 L HN 0.765 nan 8.230 nan 0.000 0.414 300 G N 3.210 112.029 108.800 0.031 0.000 2.394 300 G HA2 0.345 4.302 3.960 -0.005 0.000 0.298 300 G HA3 0.345 4.302 3.960 -0.005 0.000 0.298 300 G C 0.906 175.843 174.900 0.061 0.000 1.087 300 G CA 0.071 45.213 45.100 0.070 0.000 1.035 300 G HN 0.800 nan 8.290 nan 0.000 0.420 301 V N 0.535 120.511 119.914 0.104 0.000 2.515 301 V HA -0.137 3.980 4.120 -0.005 0.000 0.250 301 V C 1.808 177.930 176.094 0.047 0.000 1.058 301 V CA 2.082 64.422 62.300 0.067 0.000 1.064 301 V CB -0.302 31.563 31.823 0.071 0.000 0.675 301 V HN 0.546 nan 8.190 nan 0.000 0.461 302 D N 0.841 121.279 120.400 0.064 0.000 2.117 302 D HA -0.183 4.454 4.640 -0.005 0.000 0.197 302 D C 2.368 178.675 176.300 0.011 0.000 0.987 302 D CA 1.898 55.923 54.000 0.042 0.000 0.829 302 D CB -0.174 40.664 40.800 0.064 0.000 0.961 302 D HN 0.510 nan 8.370 nan 0.000 0.460 303 R N 0.504 120.991 120.500 -0.021 0.000 2.092 303 R HA -0.014 4.323 4.340 -0.005 0.000 0.231 303 R C 2.566 178.844 176.300 -0.036 0.000 1.119 303 R CA 0.333 56.399 56.100 -0.057 0.000 0.970 303 R CB -0.343 29.876 30.300 -0.135 0.000 0.864 303 R HN 0.200 nan 8.270 nan 0.000 0.440 304 L N 0.790 122.003 121.223 -0.017 0.000 2.017 304 L HA -0.166 4.171 4.340 -0.005 0.000 0.208 304 L C 2.112 178.985 176.870 0.006 0.000 1.073 304 L CA 1.405 56.244 54.840 -0.001 0.000 0.745 304 L CB -0.176 41.884 42.059 0.002 0.000 0.894 304 L HN 0.052 nan 8.230 nan 0.000 0.432 305 V N -0.015 119.903 119.914 0.007 0.000 2.407 305 V HA -0.368 3.749 4.120 -0.005 0.000 0.248 305 V C 2.497 178.595 176.094 0.007 0.000 1.055 305 V CA 2.087 64.391 62.300 0.007 0.000 1.049 305 V CB -0.438 31.391 31.823 0.009 0.000 0.662 305 V HN 0.525 nan 8.190 nan 0.000 0.455 306 M N -0.548 119.057 119.600 0.008 0.000 2.065 306 M HA -0.201 4.276 4.480 -0.005 0.000 0.259 306 M C 2.151 178.456 176.300 0.007 0.000 1.069 306 M CA 2.107 57.415 55.300 0.013 0.000 1.110 306 M CB -0.189 32.429 32.600 0.030 0.000 1.328 306 M HN 0.260 nan 8.290 nan 0.000 0.405 307 L N 0.071 121.294 121.223 -0.000 0.000 2.046 307 L HA -0.163 4.174 4.340 -0.005 0.000 0.208 307 L C 2.763 179.647 176.870 0.023 0.000 1.077 307 L CA 1.228 56.067 54.840 -0.001 0.000 0.747 307 L CB -1.034 41.035 42.059 0.017 0.000 0.896 307 L HN 0.429 nan 8.230 nan 0.000 0.432 308 A N -0.138 122.699 122.820 0.028 0.000 1.972 308 A HA -0.115 4.202 4.320 -0.005 0.000 0.219 308 A C 2.079 179.672 177.584 0.016 0.000 1.169 308 A CA 1.326 53.379 52.037 0.027 0.000 0.635 308 A CB -0.470 18.539 19.000 0.015 0.000 0.810 308 A HN 0.433 nan 8.150 nan 0.000 0.446 309 L N -1.488 119.740 121.223 0.009 0.000 2.607 309 L HA 0.232 4.569 4.340 -0.005 0.000 0.228 309 L C 1.525 178.396 176.870 0.001 0.000 1.123 309 L CA 0.409 55.251 54.840 0.003 0.000 0.890 309 L CB -0.250 41.808 42.059 -0.001 0.000 1.103 309 L HN 0.542 nan 8.230 nan 0.000 0.468 310 G N 1.207 110.008 108.800 0.002 0.000 2.198 310 G HA2 -0.290 3.667 3.960 -0.005 0.000 0.260 310 G HA3 -0.290 3.667 3.960 -0.005 0.000 0.260 310 G C 0.438 175.338 174.900 -0.001 0.000 1.025 310 G CA 0.268 45.367 45.100 -0.003 0.000 0.769 310 G HN 0.511 nan 8.290 nan 0.000 0.507 311 A N -0.706 122.117 122.820 0.004 0.000 2.386 311 A HA 0.662 4.979 4.320 -0.005 0.000 0.248 311 A C 1.260 178.856 177.584 0.021 0.000 1.082 311 A CA 0.509 52.549 52.037 0.006 0.000 0.789 311 A CB 0.410 19.413 19.000 0.006 0.000 1.025 311 A HN 0.276 nan 8.150 nan 0.000 0.490 312 E N -0.339 119.868 120.200 0.013 0.000 2.276 312 E HA 0.029 4.376 4.350 -0.005 0.000 0.193 312 E C 0.572 177.186 176.600 0.022 0.000 0.983 312 E CA 1.358 57.770 56.400 0.019 0.000 0.861 312 E CB 0.228 29.923 29.700 -0.009 0.000 0.817 312 E HN 0.865 nan 8.360 nan 0.000 0.485 313 T N -3.261 111.298 114.554 0.008 0.000 2.883 313 T HA 0.364 4.711 4.350 -0.005 0.000 0.296 313 T C 1.000 175.717 174.700 0.028 0.000 1.117 313 T CA -0.776 61.314 62.100 -0.016 0.000 1.006 313 T CB 1.157 69.987 68.868 -0.063 0.000 1.191 313 T HN -0.151 nan 8.240 nan 0.000 0.508 314 L N 0.928 122.176 121.223 0.042 0.000 2.046 314 L HA 0.000 4.337 4.340 -0.005 0.000 0.208 314 L C 3.111 179.992 176.870 0.020 0.000 1.077 314 L CA 1.996 56.867 54.840 0.051 0.000 0.747 314 L CB -1.060 41.035 42.059 0.060 0.000 0.896 314 L HN 1.016 nan 8.230 nan 0.000 0.432 315 A N -0.193 122.630 122.820 0.004 0.000 1.986 315 A HA -0.253 4.064 4.320 -0.005 0.000 0.220 315 A C 1.958 179.521 177.584 -0.035 0.000 1.171 315 A CA 1.727 53.758 52.037 -0.010 0.000 0.640 315 A CB -0.470 18.520 19.000 -0.016 0.000 0.811 315 A HN 0.522 nan 8.150 nan 0.000 0.451 316 E N -0.652 119.528 120.200 -0.033 0.000 2.418 316 E HA -0.040 4.307 4.350 -0.005 0.000 0.197 316 E C 1.303 177.876 176.600 -0.046 0.000 1.026 316 E CA 1.064 57.436 56.400 -0.046 0.000 0.862 316 E CB -0.040 29.639 29.700 -0.035 0.000 0.799 316 E HN 0.690 nan 8.360 nan 0.000 0.518 317 V N -2.163 117.734 119.914 -0.029 0.000 3.346 317 V HA 0.326 4.443 4.120 -0.005 0.000 0.309 317 V C 0.328 176.407 176.094 -0.025 0.000 1.457 317 V CA -0.350 61.935 62.300 -0.026 0.000 1.069 317 V CB -0.003 31.817 31.823 -0.005 0.000 0.944 317 V HN -0.037 nan 8.190 nan 0.000 0.449 318 I N 1.390 121.941 120.570 -0.032 0.000 2.378 318 I HA 0.640 4.807 4.170 -0.005 0.000 0.291 318 I C 1.741 177.805 176.117 -0.088 0.000 0.992 318 I CA -0.146 61.142 61.300 -0.020 0.000 1.154 318 I CB 1.859 39.871 38.000 0.021 0.000 1.315 318 I HN 0.137 nan 8.210 nan 0.000 0.448 319 A N 6.718 129.476 122.820 -0.103 0.000 1.896 319 A HA -0.158 4.159 4.320 -0.005 0.000 0.220 319 A C 0.573 177.771 177.584 -0.644 0.000 1.206 319 A CA 1.880 53.725 52.037 -0.319 0.000 0.647 319 A CB -0.293 18.645 19.000 -0.104 0.000 0.828 319 A HN 0.590 nan 8.150 nan 0.000 0.455 320 F N -0.234 119.720 119.950 0.007 0.000 2.716 320 F HA 0.355 4.879 4.527 -0.005 0.000 0.354 320 F C 0.614 176.422 175.800 0.014 0.000 1.168 320 F CA -0.419 57.584 58.000 0.006 0.000 1.045 320 F CB 1.301 40.310 39.000 0.016 0.000 1.311 320 F HN 0.168 nan 8.300 nan 0.000 0.477 321 S N 0.513 116.292 115.700 0.132 0.000 2.587 321 S HA 0.067 4.534 4.470 -0.005 0.000 0.260 321 S C 1.206 175.882 174.600 0.127 0.000 1.353 321 S CA -0.550 57.713 58.200 0.105 0.000 0.995 321 S CB 1.378 64.615 63.200 0.061 0.000 0.912 321 S HN 0.530 nan 8.310 nan 0.000 0.568 322 V N 1.476 121.458 119.914 0.113 0.000 2.469 322 V HA -0.196 3.921 4.120 -0.005 0.000 0.251 322 V C 2.115 178.265 176.094 0.094 0.000 1.064 322 V CA 2.569 64.935 62.300 0.110 0.000 1.066 322 V CB -1.183 30.716 31.823 0.127 0.000 0.667 322 V HN 1.041 nan 8.190 nan 0.000 0.461 323 D N -0.290 120.159 120.400 0.083 0.000 2.310 323 D HA -0.192 4.445 4.640 -0.005 0.000 0.212 323 D C 1.847 178.191 176.300 0.073 0.000 0.965 323 D CA 1.044 55.084 54.000 0.067 0.000 0.879 323 D CB -0.324 40.506 40.800 0.049 0.000 0.921 323 D HN 0.542 nan 8.370 nan 0.000 0.510 324 R N -0.278 120.283 120.500 0.102 0.000 2.476 324 R HA 0.462 4.799 4.340 -0.005 0.000 0.276 324 R C 0.903 177.273 176.300 0.117 0.000 0.941 324 R CA 0.004 56.181 56.100 0.129 0.000 1.088 324 R CB 0.817 31.231 30.300 0.190 0.000 1.216 324 R HN 0.079 nan 8.270 nan 0.000 0.533 325 A N 0.000 122.876 122.820 0.093 0.000 2.254 325 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 325 A CA 0.000 52.048 52.037 0.018 0.000 0.836 325 A CB 0.000 19.034 19.000 0.057 0.000 0.831 325 A HN 0.000 nan 8.150 nan 0.000 0.486