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 2xfx_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSLRYFHT AVSRPGLREP LFITVGYVDD TQFVRFDSDA RDPRTEPRQP DATA SEQUENCE WMEKEGPEYW DRETQISKEN ALWYREALNN LRGYYNQSEA GSHTLQEMYG DATA SEQUENCE cDVGSDGRLR RGYEQYGYDG RDYLALNEDL RSWTAADTAA QISKRKMEAA DATA SEQUENCE GAAERFRNYL EGTcVEWLRR YLENGKDTLL RADPPKAHVT RHPSSEHEVT DATA SEQUENCE LRcWALGFYP EEISLTWQRN GEDQTQDMEL VETRPSGDGN FQKWAALVVP DATA SEQUENCE SGEEQRYTcR VQHEGLQEPL TLRWEPG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.723 174.900 -0.295 0.000 0.946 1 G CA 0.000 44.994 45.100 -0.177 0.000 0.502 2 S N 0.737 116.260 115.700 -0.295 0.000 2.614 2 S HA 0.747 5.218 4.470 0.001 0.000 0.265 2 S C -0.249 174.062 174.600 -0.481 0.000 1.303 2 S CA -0.426 57.628 58.200 -0.242 0.000 1.000 2 S CB 0.649 63.785 63.200 -0.106 0.000 0.935 2 S HN 0.588 nan 8.310 nan 0.000 0.551 3 H N -0.297 118.795 119.070 0.037 0.000 3.008 3 H HA 0.522 5.079 4.556 0.001 0.000 0.354 3 H C -0.882 174.487 175.328 0.068 0.000 1.252 3 H CA -0.644 55.435 56.048 0.051 0.000 1.117 3 H CB 1.752 31.544 29.762 0.049 0.000 1.857 3 H HN 0.681 nan 8.280 nan 0.000 0.547 4 S N 1.095 116.931 115.700 0.227 0.000 2.569 4 S HA 0.570 5.040 4.470 0.001 0.000 0.280 4 S C -1.314 173.389 174.600 0.172 0.000 1.111 4 S CA -0.876 57.423 58.200 0.164 0.000 0.887 4 S CB 2.395 65.655 63.200 0.100 0.000 1.095 4 S HN 0.369 nan 8.310 nan 0.000 0.476 5 L N 1.885 123.205 121.223 0.162 0.000 2.333 5 L HA 0.762 5.103 4.340 0.001 0.000 0.280 5 L C -0.895 176.021 176.870 0.077 0.000 1.004 5 L CA -0.279 54.661 54.840 0.166 0.000 0.820 5 L CB 1.282 43.493 42.059 0.253 0.000 1.247 5 L HN 0.814 nan 8.230 nan 0.000 0.416 6 R N 4.336 124.812 120.500 -0.041 0.000 2.621 6 R HA 0.449 4.789 4.340 0.001 0.000 0.284 6 R C -1.718 174.293 176.300 -0.482 0.000 0.998 6 R CA -0.628 55.327 56.100 -0.242 0.000 0.895 6 R CB 1.992 32.170 30.300 -0.203 0.000 1.195 6 R HN 0.575 nan 8.270 nan 0.000 0.450 7 Y N 1.057 120.979 120.300 -0.629 0.000 2.509 7 Y HA 0.558 5.109 4.550 0.001 0.000 0.341 7 Y C -0.263 175.099 175.900 -0.897 0.000 1.038 7 Y CA -0.675 57.051 58.100 -0.624 0.000 1.089 7 Y CB 1.680 39.598 38.460 -0.902 0.000 1.241 7 Y HN 0.367 nan 8.280 nan 0.000 0.468 8 F N 0.896 120.782 119.950 -0.107 0.000 2.539 8 F HA 0.403 4.930 4.527 0.001 0.000 0.328 8 F C -0.462 175.327 175.800 -0.017 0.000 1.148 8 F CA -0.856 57.103 58.000 -0.068 0.000 0.940 8 F CB 1.144 40.144 39.000 0.000 0.000 1.194 8 F HN 0.482 nan 8.300 nan 0.000 0.438 9 H N 1.024 120.184 119.070 0.151 0.000 2.472 9 H HA 0.667 5.224 4.556 0.001 0.000 0.338 9 H C -0.695 174.604 175.328 -0.047 0.000 1.133 9 H CA -0.863 55.175 56.048 -0.017 0.000 1.216 9 H CB 1.941 31.768 29.762 0.109 0.000 1.497 9 H HN 0.451 nan 8.280 nan 0.000 0.500 10 T N 2.113 116.639 114.554 -0.046 0.000 2.881 10 T HA 0.530 4.881 4.350 0.001 0.000 0.291 10 T C -0.817 173.861 174.700 -0.036 0.000 0.990 10 T CA -0.730 61.362 62.100 -0.013 0.000 0.976 10 T CB 1.179 70.049 68.868 0.003 0.000 0.970 10 T HN 0.686 nan 8.240 nan 0.000 0.438 11 A N 2.875 125.707 122.820 0.020 0.000 2.331 11 A HA 0.830 5.151 4.320 0.001 0.000 0.320 11 A C -0.733 176.934 177.584 0.139 0.000 1.138 11 A CA -0.667 51.452 52.037 0.138 0.000 0.790 11 A CB 1.002 20.083 19.000 0.135 0.000 1.206 11 A HN 0.677 nan 8.150 nan 0.000 0.470 12 V N 2.824 122.816 119.914 0.131 0.000 2.443 12 V HA 0.408 4.529 4.120 0.001 0.000 0.293 12 V C 0.497 176.651 176.094 0.100 0.000 1.021 12 V CA -0.502 61.856 62.300 0.096 0.000 0.848 12 V CB 1.358 33.214 31.823 0.054 0.000 0.998 12 V HN 1.087 nan 8.190 nan 0.000 0.424 13 S N 5.095 120.860 115.700 0.109 0.000 2.579 13 S HA 0.540 5.011 4.470 0.001 0.000 0.275 13 S C 0.003 174.639 174.600 0.060 0.000 1.345 13 S CA -0.579 57.679 58.200 0.098 0.000 1.031 13 S CB 0.716 63.991 63.200 0.126 0.000 0.892 13 S HN 0.723 nan 8.310 nan 0.000 0.529 14 R N 1.279 121.810 120.500 0.051 0.000 2.721 14 R HA 0.296 4.636 4.340 0.001 0.000 0.272 14 R C -3.102 173.215 176.300 0.028 0.000 1.721 14 R CA -1.571 54.549 56.100 0.032 0.000 1.325 14 R CB 1.227 31.547 30.300 0.033 0.000 1.271 14 R HN 0.470 nan 8.270 nan 0.000 0.556 15 P HA -0.099 nan 4.420 nan 0.000 0.259 15 P C 0.847 178.157 177.300 0.016 0.000 1.163 15 P CA 1.363 64.477 63.100 0.023 0.000 0.760 15 P CB 0.530 32.240 31.700 0.017 0.000 0.762 16 G N 1.905 110.715 108.800 0.016 0.000 2.155 16 G HA2 -0.251 3.709 3.960 0.001 0.000 0.257 16 G HA3 -0.251 3.709 3.960 0.001 0.000 0.257 16 G C -0.066 174.841 174.900 0.012 0.000 0.983 16 G CA -0.126 44.981 45.100 0.012 0.000 0.676 16 G HN 0.454 nan 8.290 nan 0.000 0.528 17 L N -1.539 119.694 121.223 0.017 0.000 2.313 17 L HA 0.574 4.915 4.340 0.001 0.000 0.268 17 L C 1.801 178.683 176.870 0.020 0.000 1.010 17 L CA -0.868 53.982 54.840 0.018 0.000 0.814 17 L CB 1.113 43.184 42.059 0.020 0.000 1.304 17 L HN 0.085 nan 8.230 nan 0.000 0.441 18 R N 0.049 120.561 120.500 0.020 0.000 2.148 18 R HA 0.003 4.343 4.340 0.001 0.000 0.227 18 R C -0.249 176.067 176.300 0.028 0.000 1.103 18 R CA 1.143 57.255 56.100 0.020 0.000 0.983 18 R CB 0.395 30.706 30.300 0.019 0.000 0.874 18 R HN 0.547 nan 8.270 nan 0.000 0.451 19 E N 0.213 120.436 120.200 0.038 0.000 2.356 19 E HA 0.318 4.668 4.350 0.001 0.000 0.275 19 E C -2.652 173.988 176.600 0.067 0.000 0.904 19 E CA -2.411 54.020 56.400 0.053 0.000 0.757 19 E CB 2.075 31.812 29.700 0.062 0.000 1.232 19 E HN 0.040 nan 8.360 nan 0.000 0.442 20 P HA 0.058 nan 4.420 nan 0.000 0.270 20 P C -0.191 177.189 177.300 0.134 0.000 1.227 20 P CA -0.585 62.581 63.100 0.110 0.000 0.788 20 P CB 0.619 32.404 31.700 0.140 0.000 0.926 21 L N 1.962 123.263 121.223 0.130 0.000 2.276 21 L HA 0.500 4.841 4.340 0.001 0.000 0.286 21 L C -0.987 176.013 176.870 0.217 0.000 1.061 21 L CA -0.380 54.539 54.840 0.133 0.000 0.807 21 L CB -0.422 41.680 42.059 0.072 0.000 1.177 21 L HN 0.182 nan 8.230 nan 0.000 0.429 22 F N 6.866 126.868 119.950 0.087 0.000 2.477 22 F HA 0.678 5.206 4.527 0.001 0.000 0.335 22 F C -1.195 174.702 175.800 0.163 0.000 1.130 22 F CA -0.834 57.231 58.000 0.108 0.000 0.948 22 F CB 1.053 40.142 39.000 0.148 0.000 1.154 22 F HN 0.249 nan 8.300 nan 0.000 0.439 23 I N 5.012 125.296 120.570 -0.478 0.000 2.498 23 I HA 0.375 4.546 4.170 0.001 0.000 0.290 23 I C -0.418 175.434 176.117 -0.442 0.000 1.032 23 I CA -0.480 60.629 61.300 -0.318 0.000 1.073 23 I CB 1.856 39.778 38.000 -0.131 0.000 1.251 23 I HN 0.504 nan 8.210 nan 0.000 0.426 24 T N 5.519 119.967 114.554 -0.178 0.000 2.863 24 T HA 0.720 5.071 4.350 0.001 0.000 0.285 24 T C -0.325 174.444 174.700 0.114 0.000 1.009 24 T CA -0.577 61.556 62.100 0.054 0.000 0.989 24 T CB 2.342 71.327 68.868 0.196 0.000 1.004 24 T HN 0.463 nan 8.240 nan 0.000 0.455 25 V N -0.032 119.984 119.914 0.169 0.000 2.789 25 V HA 1.042 5.163 4.120 0.001 0.000 0.311 25 V C -0.082 176.105 176.094 0.156 0.000 1.073 25 V CA -0.851 61.508 62.300 0.098 0.000 0.921 25 V CB 1.728 33.600 31.823 0.081 0.000 1.009 25 V HN 0.998 nan 8.190 nan 0.000 0.426 26 G N 2.142 110.838 108.800 -0.173 0.000 2.448 26 G HA2 0.730 4.690 3.960 0.001 0.000 0.324 26 G HA3 0.730 4.690 3.960 0.001 0.000 0.324 26 G C -2.022 172.663 174.900 -0.359 0.000 1.203 26 G CA -0.714 44.132 45.100 -0.424 0.000 0.954 26 G HN 0.708 nan 8.290 nan 0.000 0.480 27 Y N -0.065 120.280 120.300 0.075 0.000 2.492 27 Y HA 0.499 5.050 4.550 0.001 0.000 0.346 27 Y C -0.230 175.882 175.900 0.354 0.000 0.997 27 Y CA -0.746 57.544 58.100 0.317 0.000 1.025 27 Y CB 2.929 41.535 38.460 0.243 0.000 1.263 27 Y HN 0.384 nan 8.280 nan 0.000 0.454 28 V N 4.353 124.544 119.914 0.461 0.000 2.357 28 V HA 0.311 4.431 4.120 0.001 0.000 0.284 28 V C -0.287 176.019 176.094 0.353 0.000 1.018 28 V CA -0.761 61.699 62.300 0.266 0.000 0.841 28 V CB 0.862 32.730 31.823 0.075 0.000 0.991 28 V HN 0.984 nan 8.190 nan 0.000 0.437 29 D N 3.502 124.086 120.400 0.307 0.000 3.771 29 D HA -0.239 4.402 4.640 0.001 0.000 0.145 29 D C 0.482 176.979 176.300 0.327 0.000 0.892 29 D CA 1.804 55.973 54.000 0.282 0.000 1.080 29 D CB -0.351 40.643 40.800 0.323 0.000 0.498 29 D HN 0.707 nan 8.370 nan 0.000 0.499 30 D N 0.611 121.245 120.400 0.390 0.000 2.463 30 D HA 0.178 4.819 4.640 0.001 0.000 0.224 30 D C -0.341 176.417 176.300 0.763 0.000 1.174 30 D CA 0.339 54.614 54.000 0.458 0.000 0.829 30 D CB 0.220 41.158 40.800 0.230 0.000 0.993 30 D HN 0.061 nan 8.370 nan 0.000 0.497 31 T N 0.847 115.815 114.554 0.690 0.000 2.770 31 T HA 0.184 4.535 4.350 0.001 0.000 0.283 31 T C 0.013 174.842 174.700 0.215 0.000 0.988 31 T CA -0.574 61.809 62.100 0.471 0.000 0.957 31 T CB 2.430 71.530 68.868 0.386 0.000 0.930 31 T HN -0.044 nan 8.240 nan 0.000 0.443 32 Q N 2.705 122.391 119.800 -0.190 0.000 2.304 32 Q HA 0.279 4.619 4.340 0.001 0.000 0.260 32 Q C -0.190 175.661 176.000 -0.247 0.000 0.965 32 Q CA -0.205 55.169 55.803 -0.715 0.000 0.898 32 Q CB 0.313 28.558 28.738 -0.823 0.000 1.196 32 Q HN 0.839 nan 8.270 nan 0.000 0.402 33 F N 3.110 122.839 119.950 -0.368 0.000 2.789 33 F HA 0.314 4.842 4.527 0.001 0.000 0.320 33 F C -0.537 175.118 175.800 -0.241 0.000 1.079 33 F CA -0.276 57.515 58.000 -0.348 0.000 1.205 33 F CB 0.418 39.185 39.000 -0.388 0.000 1.046 33 F HN 0.194 nan 8.300 nan 0.000 0.586 34 V N 0.383 119.830 119.914 -0.779 0.000 3.188 34 V HA 0.887 5.008 4.120 0.001 0.000 0.305 34 V C -1.041 174.898 176.094 -0.257 0.000 1.232 34 V CA -1.135 60.925 62.300 -0.400 0.000 1.043 34 V CB 1.931 33.557 31.823 -0.328 0.000 1.068 34 V HN 0.594 nan 8.190 nan 0.000 0.439 35 R N 1.483 121.944 120.500 -0.065 0.000 2.764 35 R HA 0.876 5.217 4.340 0.001 0.000 0.270 35 R C -1.912 174.473 176.300 0.141 0.000 1.014 35 R CA -0.642 55.458 56.100 0.001 0.000 0.904 35 R CB 1.828 32.093 30.300 -0.058 0.000 1.236 35 R HN 1.043 nan 8.270 nan 0.000 0.466 36 F N 0.967 120.910 119.950 -0.012 0.000 2.581 36 F HA 0.515 5.043 4.527 0.001 0.000 0.311 36 F C -1.732 174.054 175.800 -0.023 0.000 1.113 36 F CA -0.636 57.374 58.000 0.016 0.000 0.935 36 F CB 2.500 41.542 39.000 0.071 0.000 1.232 36 F HN 0.720 nan 8.300 nan 0.000 0.445 37 D N 2.778 122.752 120.400 -0.710 0.000 2.575 37 D HA 0.171 4.811 4.640 0.001 0.000 0.250 37 D C 0.474 176.418 176.300 -0.594 0.000 1.279 37 D CA -0.004 53.733 54.000 -0.439 0.000 0.925 37 D CB 1.982 42.635 40.800 -0.246 0.000 1.261 37 D HN 0.541 nan 8.370 nan 0.000 0.567 38 S N 2.459 118.013 115.700 -0.244 0.000 2.469 38 S HA -0.163 4.308 4.470 0.001 0.000 0.238 38 S C 1.047 175.618 174.600 -0.048 0.000 0.998 38 S CA 0.827 59.015 58.200 -0.020 0.000 0.957 38 S CB 0.107 63.492 63.200 0.308 0.000 0.764 38 S HN 0.361 nan 8.310 nan 0.000 0.514 39 D N 1.676 122.030 120.400 -0.077 0.000 2.350 39 D HA 0.455 5.096 4.640 0.001 0.000 0.213 39 D C 0.903 177.153 176.300 -0.082 0.000 1.031 39 D CA 0.413 54.382 54.000 -0.051 0.000 0.861 39 D CB 0.157 40.937 40.800 -0.033 0.000 0.926 39 D HN 0.606 nan 8.370 nan 0.000 0.520 40 A N 0.256 122.990 122.820 -0.144 0.000 2.475 40 A HA 0.040 4.361 4.320 0.001 0.000 0.239 40 A C 1.511 179.044 177.584 -0.085 0.000 1.087 40 A CA -0.008 51.952 52.037 -0.129 0.000 0.779 40 A CB 0.405 19.296 19.000 -0.182 0.000 1.036 40 A HN 0.120 nan 8.150 nan 0.000 0.506 41 R N -0.413 120.048 120.500 -0.064 0.000 2.083 41 R HA -0.117 4.223 4.340 0.001 0.000 0.237 41 R C -0.260 176.022 176.300 -0.031 0.000 1.137 41 R CA 1.767 57.843 56.100 -0.040 0.000 0.951 41 R CB 0.012 30.291 30.300 -0.034 0.000 0.851 41 R HN 0.801 nan 8.270 nan 0.000 0.434 42 D N 0.150 120.527 120.400 -0.039 0.000 2.412 42 D HA 0.204 4.844 4.640 0.001 0.000 0.276 42 D C -2.635 173.647 176.300 -0.030 0.000 1.196 42 D CA -2.531 51.460 54.000 -0.016 0.000 0.905 42 D CB 0.970 41.766 40.800 -0.006 0.000 1.081 42 D HN -0.159 nan 8.370 nan 0.000 0.502 43 P HA 0.204 nan 4.420 nan 0.000 0.263 43 P C -0.536 176.776 177.300 0.020 0.000 1.195 43 P CA 0.098 63.097 63.100 -0.168 0.000 0.762 43 P CB 0.579 32.154 31.700 -0.208 0.000 0.799 44 R N 1.203 121.690 120.500 -0.023 0.000 2.707 44 R HA 0.398 4.739 4.340 0.001 0.000 0.272 44 R C -0.592 175.876 176.300 0.281 0.000 1.011 44 R CA -0.750 55.473 56.100 0.205 0.000 0.893 44 R CB 1.744 32.105 30.300 0.101 0.000 1.233 44 R HN 0.262 nan 8.270 nan 0.000 0.464 45 T N 2.349 117.180 114.554 0.462 0.000 2.870 45 T HA 0.154 4.505 4.350 0.001 0.000 0.300 45 T C -0.229 174.669 174.700 0.329 0.000 0.989 45 T CA 0.084 62.453 62.100 0.448 0.000 1.139 45 T CB 0.510 69.654 68.868 0.459 0.000 0.920 45 T HN 0.387 nan 8.240 nan 0.000 0.537 46 E N 3.289 123.585 120.200 0.159 0.000 2.343 46 E HA 0.385 4.736 4.350 0.001 0.000 0.270 46 E C -2.604 173.910 176.600 -0.144 0.000 0.895 46 E CA -2.445 53.851 56.400 -0.173 0.000 0.767 46 E CB 2.077 31.671 29.700 -0.176 0.000 1.248 46 E HN 0.337 nan 8.360 nan 0.000 0.440 47 P HA 0.197 nan 4.420 nan 0.000 0.278 47 P C -0.309 176.873 177.300 -0.197 0.000 1.238 47 P CA -0.442 62.552 63.100 -0.177 0.000 0.794 47 P CB 0.995 32.522 31.700 -0.289 0.000 0.955 48 R N 0.506 120.885 120.500 -0.202 0.000 2.565 48 R HA 0.282 4.622 4.340 0.001 0.000 0.347 48 R C 0.206 176.363 176.300 -0.238 0.000 1.010 48 R CA -0.072 55.902 56.100 -0.210 0.000 1.126 48 R CB 0.578 30.751 30.300 -0.211 0.000 1.331 48 R HN 0.535 nan 8.270 nan 0.000 0.552 49 Q N -0.187 119.405 119.800 -0.348 0.000 2.359 49 Q HA 0.347 4.687 4.340 0.001 0.000 0.274 49 Q C -2.112 173.619 176.000 -0.449 0.000 1.074 49 Q CA -1.894 53.630 55.803 -0.466 0.000 0.810 49 Q CB 2.766 30.947 28.738 -0.927 0.000 1.342 49 Q HN -0.225 nan 8.270 nan 0.000 0.427 50 P HA -0.138 nan 4.420 nan 0.000 0.216 50 P C 1.152 178.438 177.300 -0.025 0.000 1.150 50 P CA 1.449 64.493 63.100 -0.093 0.000 0.837 50 P CB -0.096 31.611 31.700 0.011 0.000 0.786 51 W N -2.064 119.258 121.300 0.037 0.000 2.699 51 W HA 0.052 4.713 4.660 0.001 0.000 0.249 51 W C 0.892 177.463 176.519 0.087 0.000 1.280 51 W CA 0.308 57.681 57.345 0.048 0.000 1.345 51 W CB -1.516 27.960 29.460 0.026 0.000 1.128 51 W HN -0.105 nan 8.180 nan 0.000 0.642 52 M N 1.496 120.967 119.600 -0.215 0.000 2.549 52 M HA -0.086 4.395 4.480 0.001 0.000 0.260 52 M C 1.578 178.016 176.300 0.229 0.000 1.076 52 M CA 1.040 56.336 55.300 -0.007 0.000 1.090 52 M CB -0.942 31.616 32.600 -0.071 0.000 1.418 52 M HN 0.004 nan 8.290 nan 0.000 0.486 53 E N 0.486 120.770 120.200 0.141 0.000 2.409 53 E HA -0.109 4.242 4.350 0.001 0.000 0.198 53 E C 1.616 178.336 176.600 0.201 0.000 1.024 53 E CA 0.544 57.041 56.400 0.162 0.000 0.861 53 E CB -0.189 29.549 29.700 0.063 0.000 0.788 53 E HN 0.528 nan 8.360 nan 0.000 0.521 54 K N 0.779 121.298 120.400 0.198 0.000 2.360 54 K HA -0.072 4.248 4.320 0.001 0.000 0.201 54 K C 0.500 177.195 176.600 0.160 0.000 1.046 54 K CA 0.618 57.009 56.287 0.174 0.000 0.940 54 K CB 0.162 32.776 32.500 0.190 0.000 0.748 54 K HN 0.036 nan 8.250 nan 0.000 0.465 55 E N 0.701 120.999 120.200 0.163 0.000 2.249 55 E HA 0.160 4.510 4.350 0.001 0.000 0.280 55 E C 0.298 177.042 176.600 0.239 0.000 1.016 55 E CA -0.186 56.238 56.400 0.040 0.000 0.830 55 E CB 1.509 30.859 29.700 -0.583 0.000 1.081 55 E HN 0.179 nan 8.360 nan 0.000 0.395 56 G N 2.485 111.405 108.800 0.201 0.000 2.616 56 G HA2 0.175 4.136 3.960 0.001 0.000 0.268 56 G HA3 0.175 4.136 3.960 0.001 0.000 0.268 56 G C -1.484 173.625 174.900 0.348 0.000 1.213 56 G CA -0.939 44.318 45.100 0.262 0.000 0.926 56 G HN 0.301 nan 8.290 nan 0.000 0.523 57 P HA -0.052 nan 4.420 nan 0.000 0.225 57 P C 1.094 178.557 177.300 0.273 0.000 1.148 57 P CA 1.030 64.347 63.100 0.363 0.000 0.779 57 P CB 0.361 32.202 31.700 0.236 0.000 0.780 58 E N -1.148 119.172 120.200 0.199 0.000 2.072 58 E HA -0.195 4.155 4.350 0.001 0.000 0.191 58 E C 2.030 178.687 176.600 0.095 0.000 0.985 58 E CA 0.726 57.209 56.400 0.140 0.000 0.801 58 E CB -0.583 29.190 29.700 0.123 0.000 0.750 58 E HN 0.233 nan 8.360 nan 0.000 0.452 59 Y N 0.257 120.517 120.300 -0.066 0.000 2.081 59 Y HA -0.310 4.241 4.550 0.001 0.000 0.280 59 Y C 1.727 177.428 175.900 -0.331 0.000 1.163 59 Y CA 2.019 59.953 58.100 -0.278 0.000 1.135 59 Y CB -0.483 37.684 38.460 -0.489 0.000 0.970 59 Y HN 0.088 nan 8.280 nan 0.000 0.498 60 W N 0.652 122.132 121.300 0.300 0.000 2.358 60 W HA -0.185 4.476 4.660 0.001 0.000 0.303 60 W C 2.237 178.798 176.519 0.070 0.000 1.208 60 W CA 0.995 58.451 57.345 0.186 0.000 1.274 60 W CB -0.532 29.046 29.460 0.197 0.000 1.138 60 W HN 0.058 nan 8.180 nan 0.000 0.515 61 D N -0.226 120.322 120.400 0.246 0.000 2.117 61 D HA -0.163 4.478 4.640 0.001 0.000 0.197 61 D C 2.157 178.485 176.300 0.047 0.000 0.987 61 D CA 1.134 55.219 54.000 0.142 0.000 0.829 61 D CB -0.539 40.332 40.800 0.119 0.000 0.961 61 D HN 0.021 nan 8.370 nan 0.000 0.460 62 R N 0.917 121.398 120.500 -0.031 0.000 2.075 62 R HA -0.103 4.237 4.340 0.001 0.000 0.232 62 R C 1.688 177.891 176.300 -0.161 0.000 1.126 62 R CA 0.969 57.008 56.100 -0.103 0.000 0.963 62 R CB 0.001 30.210 30.300 -0.151 0.000 0.858 62 R HN 0.060 nan 8.270 nan 0.000 0.435 63 E N -0.055 119.999 120.200 -0.244 0.000 2.110 63 E HA -0.109 4.241 4.350 0.001 0.000 0.193 63 E C 1.888 178.435 176.600 -0.088 0.000 0.988 63 E CA 1.524 57.783 56.400 -0.234 0.000 0.804 63 E CB -0.348 29.180 29.700 -0.287 0.000 0.745 63 E HN 0.347 nan 8.360 nan 0.000 0.458 64 T N 1.556 116.125 114.554 0.026 0.000 2.777 64 T HA -0.114 4.236 4.350 0.001 0.000 0.266 64 T C 1.774 176.464 174.700 -0.016 0.000 1.040 64 T CA 0.937 63.093 62.100 0.095 0.000 1.141 64 T CB 0.003 68.992 68.868 0.201 0.000 0.868 64 T HN 0.055 nan 8.240 nan 0.000 0.444 65 Q N 0.885 120.671 119.800 -0.024 0.000 2.079 65 Q HA -0.007 4.334 4.340 0.001 0.000 0.200 65 Q C 2.521 178.459 176.000 -0.103 0.000 0.974 65 Q CA 1.061 56.839 55.803 -0.042 0.000 0.840 65 Q CB -0.574 28.149 28.738 -0.024 0.000 0.898 65 Q HN 0.764 nan 8.270 nan 0.000 0.430 66 I N -2.281 118.206 120.570 -0.138 0.000 2.546 66 I HA -0.075 4.095 4.170 0.001 0.000 0.255 66 I C 1.954 177.934 176.117 -0.228 0.000 1.163 66 I CA 0.945 62.145 61.300 -0.166 0.000 1.457 66 I CB -0.232 37.665 38.000 -0.172 0.000 1.092 66 I HN -0.167 nan 8.210 nan 0.000 0.434 67 S N 1.464 116.970 115.700 -0.324 0.000 2.368 67 S HA -0.102 4.368 4.470 0.001 0.000 0.224 67 S C 1.946 176.207 174.600 -0.566 0.000 1.029 67 S CA 1.424 59.286 58.200 -0.563 0.000 0.988 67 S CB -0.233 62.205 63.200 -1.270 0.000 0.838 67 S HN 0.493 nan 8.310 nan 0.000 0.462 68 K N 0.822 120.994 120.400 -0.380 0.000 2.057 68 K HA -0.136 4.185 4.320 0.001 0.000 0.207 68 K C 2.273 178.786 176.600 -0.145 0.000 1.049 68 K CA 1.429 57.632 56.287 -0.140 0.000 0.931 68 K CB -0.146 32.355 32.500 0.001 0.000 0.714 68 K HN 0.208 nan 8.250 nan 0.000 0.440 69 E N 1.370 121.482 120.200 -0.147 0.000 2.072 69 E HA -0.168 4.183 4.350 0.001 0.000 0.191 69 E C 1.591 178.097 176.600 -0.156 0.000 0.985 69 E CA 1.399 57.730 56.400 -0.115 0.000 0.801 69 E CB -0.083 29.562 29.700 -0.091 0.000 0.750 69 E HN 0.170 nan 8.360 nan 0.000 0.452 70 N N 0.599 119.140 118.700 -0.265 0.000 2.091 70 N HA -0.229 4.511 4.740 0.001 0.000 0.193 70 N C 1.609 176.762 175.510 -0.595 0.000 1.021 70 N CA 1.732 54.550 53.050 -0.387 0.000 0.862 70 N CB -0.800 37.443 38.487 -0.408 0.000 1.018 70 N HN 0.336 nan 8.380 nan 0.000 0.429 71 A N 1.196 123.531 122.820 -0.808 0.000 1.883 71 A HA -0.090 4.231 4.320 0.001 0.000 0.217 71 A C 2.365 179.820 177.584 -0.215 0.000 1.186 71 A CA 1.088 52.707 52.037 -0.697 0.000 0.624 71 A CB -0.788 18.068 19.000 -0.239 0.000 0.822 71 A HN 0.253 nan 8.150 nan 0.000 0.444 72 L N -2.799 118.352 121.223 -0.119 0.000 2.083 72 L HA -0.203 4.138 4.340 0.001 0.000 0.209 72 L C 2.535 179.400 176.870 -0.010 0.000 1.083 72 L CA 1.668 56.484 54.840 -0.040 0.000 0.752 72 L CB -0.582 41.459 42.059 -0.030 0.000 0.899 72 L HN 0.756 nan 8.230 nan 0.000 0.433 73 W N 0.123 121.291 121.300 -0.220 0.000 2.355 73 W HA -0.261 4.400 4.660 0.001 0.000 0.309 73 W C 2.477 178.827 176.519 -0.283 0.000 1.206 73 W CA 1.364 58.557 57.345 -0.254 0.000 1.284 73 W CB -0.333 28.941 29.460 -0.311 0.000 1.145 73 W HN 0.002 nan 8.180 nan 0.000 0.502 74 Y N 0.514 120.948 120.300 0.224 0.000 2.274 74 Y HA -0.216 4.334 4.550 0.001 0.000 0.290 74 Y C 2.779 178.673 175.900 -0.010 0.000 1.145 74 Y CA 2.280 60.482 58.100 0.170 0.000 1.203 74 Y CB -0.861 37.687 38.460 0.146 0.000 0.984 74 Y HN -0.004 nan 8.280 nan 0.000 0.533 75 R N 0.633 121.174 120.500 0.068 0.000 2.081 75 R HA -0.214 4.127 4.340 0.001 0.000 0.235 75 R C 2.184 178.431 176.300 -0.088 0.000 1.131 75 R CA 1.912 58.021 56.100 0.015 0.000 0.960 75 R CB -0.311 29.989 30.300 0.001 0.000 0.856 75 R HN 0.446 nan 8.270 nan 0.000 0.436 76 E N -0.103 119.982 120.200 -0.191 0.000 2.072 76 E HA -0.175 4.176 4.350 0.001 0.000 0.191 76 E C 1.833 178.205 176.600 -0.381 0.000 0.985 76 E CA 1.153 57.382 56.400 -0.285 0.000 0.801 76 E CB -0.132 29.354 29.700 -0.356 0.000 0.750 76 E HN 0.475 nan 8.360 nan 0.000 0.452 77 A N 1.078 123.589 122.820 -0.515 0.000 1.908 77 A HA -0.191 4.130 4.320 0.001 0.000 0.218 77 A C 2.206 179.602 177.584 -0.313 0.000 1.181 77 A CA 1.362 53.075 52.037 -0.541 0.000 0.627 77 A CB -0.764 17.814 19.000 -0.703 0.000 0.818 77 A HN 0.330 nan 8.150 nan 0.000 0.445 78 L N -0.248 120.900 121.223 -0.125 0.000 2.017 78 L HA -0.230 4.111 4.340 0.001 0.000 0.208 78 L C 2.406 179.201 176.870 -0.125 0.000 1.073 78 L CA 1.347 56.170 54.840 -0.029 0.000 0.745 78 L CB -0.650 41.464 42.059 0.093 0.000 0.894 78 L HN 0.393 nan 8.230 nan 0.000 0.432 79 N N 0.122 118.730 118.700 -0.153 0.000 2.104 79 N HA -0.184 4.557 4.740 0.001 0.000 0.190 79 N C 1.607 176.933 175.510 -0.306 0.000 1.024 79 N CA 1.387 54.327 53.050 -0.183 0.000 0.853 79 N CB -0.584 37.810 38.487 -0.156 0.000 1.008 79 N HN 0.337 nan 8.380 nan 0.000 0.424 80 N N 0.850 119.293 118.700 -0.428 0.000 2.106 80 N HA -0.051 4.689 4.740 0.001 0.000 0.188 80 N C 1.836 176.701 175.510 -1.074 0.000 1.029 80 N CA 0.489 53.124 53.050 -0.691 0.000 0.848 80 N CB -0.614 37.478 38.487 -0.658 0.000 1.007 80 N HN 0.100 nan 8.380 nan 0.000 0.423 81 L N 1.348 122.080 121.223 -0.818 0.000 2.042 81 L HA -0.100 4.240 4.340 0.001 0.000 0.210 81 L C 2.299 178.937 176.870 -0.386 0.000 1.076 81 L CA 1.429 55.840 54.840 -0.715 0.000 0.749 81 L CB -0.368 41.188 42.059 -0.837 0.000 0.893 81 L HN 0.136 nan 8.230 nan 0.000 0.432 82 R N -0.908 119.427 120.500 -0.274 0.000 2.105 82 R HA -0.154 4.187 4.340 0.001 0.000 0.239 82 R C 2.246 178.475 176.300 -0.118 0.000 1.135 82 R CA 1.236 57.249 56.100 -0.144 0.000 0.967 82 R CB -0.913 29.316 30.300 -0.118 0.000 0.861 82 R HN 0.535 nan 8.270 nan 0.000 0.442 83 G N 0.383 109.040 108.800 -0.238 0.000 2.421 83 G HA2 -0.264 3.697 3.960 0.001 0.000 0.216 83 G HA3 -0.264 3.697 3.960 0.001 0.000 0.216 83 G C 0.922 175.788 174.900 -0.056 0.000 1.171 83 G CA 0.660 45.659 45.100 -0.169 0.000 0.775 83 G HN 0.249 nan 8.290 nan 0.000 0.543 84 Y N -0.433 119.748 120.300 -0.198 0.000 2.256 84 Y HA -0.026 4.525 4.550 0.001 0.000 0.288 84 Y C 1.977 177.678 175.900 -0.332 0.000 1.155 84 Y CA 0.068 57.974 58.100 -0.324 0.000 1.203 84 Y CB -0.759 37.390 38.460 -0.518 0.000 0.980 84 Y HN 0.305 nan 8.280 nan 0.000 0.530 85 Y N -0.060 120.290 120.300 0.083 0.000 2.485 85 Y HA 0.181 4.732 4.550 0.001 0.000 0.260 85 Y C 0.316 176.235 175.900 0.033 0.000 1.173 85 Y CA -0.860 57.279 58.100 0.064 0.000 1.252 85 Y CB -0.500 38.000 38.460 0.068 0.000 1.123 85 Y HN 0.090 nan 8.280 nan 0.000 0.524 86 N N 1.460 120.238 118.700 0.129 0.000 2.714 86 N HA -0.248 4.492 4.740 0.001 0.000 0.252 86 N C -0.722 174.837 175.510 0.081 0.000 1.014 86 N CA 0.770 53.867 53.050 0.079 0.000 0.735 86 N CB -1.311 37.220 38.487 0.073 0.000 0.924 86 N HN 0.546 nan 8.380 nan 0.000 0.540 87 Q N -0.009 119.830 119.800 0.065 0.000 2.271 87 Q HA 0.371 4.712 4.340 0.001 0.000 0.258 87 Q C 0.105 176.138 176.000 0.055 0.000 0.936 87 Q CA -0.384 55.454 55.803 0.058 0.000 0.909 87 Q CB 1.675 30.377 28.738 -0.060 0.000 1.253 87 Q HN 0.249 nan 8.270 nan 0.000 0.440 88 S N 1.393 117.145 115.700 0.087 0.000 2.549 88 S HA -0.064 4.407 4.470 0.001 0.000 0.283 88 S C 1.052 175.706 174.600 0.089 0.000 1.320 88 S CA -0.085 58.157 58.200 0.070 0.000 1.058 88 S CB 0.766 64.004 63.200 0.064 0.000 0.882 88 S HN 0.800 nan 8.310 nan 0.000 0.498 89 E N 3.408 123.641 120.200 0.056 0.000 2.267 89 E HA -0.167 4.183 4.350 0.001 0.000 0.197 89 E C 1.831 178.470 176.600 0.063 0.000 0.998 89 E CA 1.114 57.548 56.400 0.057 0.000 0.830 89 E CB -0.298 29.418 29.700 0.027 0.000 0.751 89 E HN 0.826 nan 8.360 nan 0.000 0.491 90 A N 0.480 123.333 122.820 0.054 0.000 2.125 90 A HA 0.045 4.366 4.320 0.001 0.000 0.219 90 A C 1.207 178.811 177.584 0.035 0.000 1.156 90 A CA 1.065 53.125 52.037 0.039 0.000 0.671 90 A CB -0.227 18.791 19.000 0.030 0.000 0.794 90 A HN 0.267 nan 8.150 nan 0.000 0.459 91 G N -1.039 107.798 108.800 0.062 0.000 2.420 91 G HA2 0.451 4.411 3.960 0.001 0.000 0.331 91 G HA3 0.451 4.411 3.960 0.001 0.000 0.331 91 G C -0.373 174.508 174.900 -0.031 0.000 1.168 91 G CA 0.091 45.192 45.100 0.001 0.000 0.936 91 G HN 0.165 nan 8.290 nan 0.000 0.479 92 S N 0.464 116.061 115.700 -0.172 0.000 2.565 92 S HA 0.512 4.983 4.470 0.001 0.000 0.274 92 S C -0.368 173.921 174.600 -0.518 0.000 1.309 92 S CA -0.616 57.476 58.200 -0.180 0.000 1.043 92 S CB 0.205 63.336 63.200 -0.114 0.000 0.939 92 S HN 0.576 nan 8.310 nan 0.000 0.504 93 H N 1.491 120.553 119.070 -0.013 0.000 2.946 93 H HA 0.440 4.996 4.556 0.001 0.000 0.365 93 H C -0.860 174.444 175.328 -0.040 0.000 1.197 93 H CA -0.644 55.357 56.048 -0.079 0.000 1.131 93 H CB 1.937 31.684 29.762 -0.024 0.000 1.849 93 H HN 0.501 nan 8.280 nan 0.000 0.555 94 T N 2.384 116.927 114.554 -0.018 0.000 2.841 94 T HA 0.385 4.736 4.350 0.001 0.000 0.285 94 T C -0.010 174.762 174.700 0.120 0.000 0.991 94 T CA -0.621 61.501 62.100 0.037 0.000 0.966 94 T CB 1.091 69.951 68.868 -0.015 0.000 0.962 94 T HN 0.188 nan 8.240 nan 0.000 0.438 95 L N 3.368 124.743 121.223 0.254 0.000 2.307 95 L HA 0.548 4.888 4.340 0.001 0.000 0.284 95 L C -0.161 176.879 176.870 0.284 0.000 1.023 95 L CA -0.615 54.450 54.840 0.375 0.000 0.810 95 L CB 1.649 44.016 42.059 0.513 0.000 1.231 95 L HN 0.547 nan 8.230 nan 0.000 0.423 96 Q N 2.975 122.978 119.800 0.338 0.000 2.394 96 Q HA 0.518 4.858 4.340 0.001 0.000 0.273 96 Q C -1.377 174.842 176.000 0.365 0.000 1.089 96 Q CA -0.707 55.266 55.803 0.283 0.000 0.812 96 Q CB 3.356 32.224 28.738 0.216 0.000 1.353 96 Q HN 0.454 nan 8.270 nan 0.000 0.438 97 E N 2.398 122.774 120.200 0.293 0.000 2.308 97 E HA 0.444 4.795 4.350 0.001 0.000 0.275 97 E C -1.696 174.933 176.600 0.049 0.000 0.890 97 E CA -0.593 55.915 56.400 0.179 0.000 0.754 97 E CB 1.765 31.620 29.700 0.259 0.000 1.207 97 E HN 0.443 nan 8.360 nan 0.000 0.426 98 M N 5.169 124.743 119.600 -0.043 0.000 2.395 98 M HA 0.413 4.894 4.480 0.001 0.000 0.307 98 M C -2.059 174.177 176.300 -0.107 0.000 1.091 98 M CA -0.650 54.494 55.300 -0.261 0.000 0.919 98 M CB 1.417 33.856 32.600 -0.268 0.000 1.662 98 M HN 0.685 nan 8.290 nan 0.000 0.440 99 Y N 1.854 122.022 120.300 -0.221 0.000 2.624 99 Y HA 0.859 5.410 4.550 0.001 0.000 0.334 99 Y C -0.646 175.372 175.900 0.196 0.000 1.155 99 Y CA -0.148 57.985 58.100 0.056 0.000 1.046 99 Y CB 1.028 39.527 38.460 0.065 0.000 1.316 99 Y HN 0.957 nan 8.280 nan 0.000 0.457 100 G N -0.330 108.804 108.800 0.556 0.000 2.350 100 G HA2 0.433 4.394 3.960 0.001 0.000 0.276 100 G HA3 0.433 4.394 3.960 0.001 0.000 0.276 100 G C -1.595 173.586 174.900 0.467 0.000 1.313 100 G CA -0.407 44.966 45.100 0.456 0.000 0.903 100 G HN 1.751 nan 8.290 nan 0.000 0.490 101 c N -0.840 117.955 118.600 0.325 0.000 2.797 101 c HA 0.862 5.432 4.570 0.001 0.000 0.306 101 c C -1.306 172.932 174.090 0.247 0.000 1.207 101 c CA -1.242 55.254 56.329 0.279 0.000 1.507 101 c CB 1.593 44.183 42.510 0.134 0.000 2.028 101 c HN 0.722 nan 8.230 nan 0.000 0.475 102 D N 1.487 122.043 120.400 0.260 0.000 2.192 102 D HA 0.636 5.277 4.640 0.001 0.000 0.246 102 D C -0.113 176.260 176.300 0.122 0.000 1.042 102 D CA -0.036 54.080 54.000 0.193 0.000 0.847 102 D CB 2.100 43.030 40.800 0.218 0.000 1.186 102 D HN 0.940 nan 8.370 nan 0.000 0.461 103 V N -1.130 118.849 119.914 0.108 0.000 2.823 103 V HA 0.946 5.066 4.120 0.001 0.000 0.312 103 V C 0.452 176.585 176.094 0.064 0.000 1.072 103 V CA -0.815 61.532 62.300 0.077 0.000 0.937 103 V CB 1.601 33.468 31.823 0.072 0.000 1.013 103 V HN 0.477 nan 8.190 nan 0.000 0.430 104 G N 1.806 110.629 108.800 0.037 0.000 2.557 104 G HA2 0.429 4.389 3.960 0.001 0.000 0.292 104 G HA3 0.429 4.389 3.960 0.001 0.000 0.292 104 G C 1.001 175.918 174.900 0.028 0.000 1.237 104 G CA 0.062 45.172 45.100 0.017 0.000 0.978 104 G HN 1.526 nan 8.290 nan 0.000 0.498 105 S N -0.147 115.559 115.700 0.009 0.000 2.387 105 S HA -0.237 4.234 4.470 0.001 0.000 0.230 105 S C 1.664 176.278 174.600 0.022 0.000 1.035 105 S CA 1.967 60.180 58.200 0.022 0.000 1.014 105 S CB -0.516 62.685 63.200 0.002 0.000 0.836 105 S HN 0.741 nan 8.310 nan 0.000 0.466 106 D N 1.186 121.592 120.400 0.010 0.000 2.403 106 D HA 0.179 4.820 4.640 0.001 0.000 0.227 106 D C 1.472 177.774 176.300 0.004 0.000 0.995 106 D CA 0.812 54.814 54.000 0.003 0.000 0.928 106 D CB -1.044 39.754 40.800 -0.003 0.000 0.887 106 D HN 0.658 nan 8.370 nan 0.000 0.529 107 G N -0.456 108.353 108.800 0.015 0.000 2.179 107 G HA2 -0.350 3.611 3.960 0.001 0.000 0.260 107 G HA3 -0.350 3.611 3.960 0.001 0.000 0.260 107 G C 0.277 175.177 174.900 0.001 0.000 0.977 107 G CA 0.143 45.249 45.100 0.010 0.000 0.641 107 G HN 0.532 nan 8.290 nan 0.000 0.533 108 R N -0.786 119.715 120.500 0.001 0.000 2.598 108 R HA 0.676 5.017 4.340 0.001 0.000 0.279 108 R C 0.216 176.517 176.300 0.002 0.000 0.984 108 R CA -1.127 54.970 56.100 -0.006 0.000 0.999 108 R CB 1.113 31.406 30.300 -0.011 0.000 1.114 108 R HN 0.173 nan 8.270 nan 0.000 0.493 109 L N 2.647 123.866 121.223 -0.006 0.000 2.700 109 L HA -0.047 4.293 4.340 0.001 0.000 0.272 109 L C 1.183 178.053 176.870 0.000 0.000 1.176 109 L CA 0.944 55.783 54.840 -0.002 0.000 0.961 109 L CB 0.019 42.066 42.059 -0.020 0.000 1.249 109 L HN 0.610 nan 8.230 nan 0.000 0.487 110 R N 3.681 124.190 120.500 0.016 0.000 2.128 110 R HA 0.244 4.585 4.340 0.001 0.000 0.211 110 R C 0.312 176.608 176.300 -0.007 0.000 1.067 110 R CA 0.439 56.544 56.100 0.009 0.000 1.010 110 R CB 0.292 30.607 30.300 0.024 0.000 0.922 110 R HN 0.713 nan 8.270 nan 0.000 0.457 111 R N -0.774 119.727 120.500 0.003 0.000 2.604 111 R HA 0.341 4.681 4.340 0.001 0.000 0.261 111 R C -1.671 174.575 176.300 -0.091 0.000 1.080 111 R CA -0.419 55.627 56.100 -0.089 0.000 0.917 111 R CB 1.699 31.919 30.300 -0.134 0.000 1.252 111 R HN 0.249 nan 8.270 nan 0.000 0.456 112 G N 1.946 110.635 108.800 -0.186 0.000 2.454 112 G HA2 0.649 4.610 3.960 0.001 0.000 0.329 112 G HA3 0.649 4.610 3.960 0.001 0.000 0.329 112 G C -1.789 172.968 174.900 -0.239 0.000 1.177 112 G CA -0.311 44.761 45.100 -0.047 0.000 0.951 112 G HN 0.394 nan 8.290 nan 0.000 0.485 113 Y N -0.692 119.755 120.300 0.245 0.000 2.470 113 Y HA 0.583 5.133 4.550 0.001 0.000 0.341 113 Y C -0.106 175.938 175.900 0.240 0.000 1.021 113 Y CA -0.818 57.391 58.100 0.181 0.000 1.025 113 Y CB 3.034 41.569 38.460 0.125 0.000 1.266 113 Y HN 0.561 nan 8.280 nan 0.000 0.448 114 E N 2.969 123.285 120.200 0.193 0.000 2.367 114 E HA 0.355 4.706 4.350 0.001 0.000 0.292 114 E C -1.950 174.646 176.600 -0.008 0.000 0.900 114 E CA -0.546 55.827 56.400 -0.044 0.000 0.807 114 E CB 1.144 30.520 29.700 -0.540 0.000 1.337 114 E HN 0.755 nan 8.360 nan 0.000 0.394 115 Q N 2.732 122.518 119.800 -0.023 0.000 2.323 115 Q HA 0.395 4.736 4.340 0.001 0.000 0.271 115 Q C -1.548 174.475 176.000 0.039 0.000 1.048 115 Q CA -0.742 55.120 55.803 0.098 0.000 0.792 115 Q CB 2.302 31.136 28.738 0.160 0.000 1.280 115 Q HN 0.436 nan 8.270 nan 0.000 0.441 116 Y N -0.216 120.276 120.300 0.319 0.000 2.420 116 Y HA 0.756 5.307 4.550 0.001 0.000 0.334 116 Y C 0.711 176.837 175.900 0.377 0.000 1.094 116 Y CA -0.838 57.486 58.100 0.372 0.000 1.126 116 Y CB 2.046 40.779 38.460 0.455 0.000 1.217 116 Y HN 0.673 nan 8.280 nan 0.000 0.462 117 G N 1.174 110.281 108.800 0.511 0.000 2.542 117 G HA2 0.469 4.430 3.960 0.001 0.000 0.311 117 G HA3 0.469 4.430 3.960 0.001 0.000 0.311 117 G C -2.531 172.623 174.900 0.423 0.000 1.298 117 G CA -0.592 44.757 45.100 0.414 0.000 0.973 117 G HN 0.462 nan 8.290 nan 0.000 0.487 118 Y N 1.392 121.818 120.300 0.210 0.000 2.361 118 Y HA 0.354 4.905 4.550 0.001 0.000 0.337 118 Y C 0.030 175.977 175.900 0.079 0.000 0.965 118 Y CA -1.045 57.106 58.100 0.085 0.000 1.091 118 Y CB 1.609 40.033 38.460 -0.060 0.000 1.182 118 Y HN 0.675 nan 8.280 nan 0.000 0.450 119 D N 4.540 124.639 120.400 -0.502 0.000 2.702 119 D HA -0.194 4.447 4.640 0.001 0.000 0.233 119 D C 1.182 177.410 176.300 -0.121 0.000 1.164 119 D CA 2.068 55.859 54.000 -0.349 0.000 0.638 119 D CB -1.079 39.452 40.800 -0.449 0.000 1.041 119 D HN 1.257 nan 8.370 nan 0.000 0.422 120 G N -0.780 108.004 108.800 -0.027 0.000 2.159 120 G HA2 -0.359 3.601 3.960 0.001 0.000 0.256 120 G HA3 -0.359 3.601 3.960 0.001 0.000 0.256 120 G C 0.350 175.291 174.900 0.068 0.000 0.977 120 G CA 0.481 45.597 45.100 0.026 0.000 0.652 120 G HN 0.559 nan 8.290 nan 0.000 0.531 121 R N -0.025 120.541 120.500 0.111 0.000 2.854 121 R HA 0.478 4.818 4.340 0.001 0.000 0.271 121 R C -1.062 175.379 176.300 0.235 0.000 0.996 121 R CA -1.107 55.084 56.100 0.152 0.000 0.961 121 R CB 0.930 31.322 30.300 0.153 0.000 1.182 121 R HN 0.068 nan 8.270 nan 0.000 0.479 122 D N 1.329 121.860 120.400 0.219 0.000 2.493 122 D HA -0.063 4.577 4.640 0.001 0.000 0.240 122 D C -0.097 176.407 176.300 0.341 0.000 1.142 122 D CA 0.698 54.856 54.000 0.263 0.000 0.872 122 D CB 0.539 41.455 40.800 0.194 0.000 1.173 122 D HN 0.471 nan 8.370 nan 0.000 0.467 123 Y N 2.669 123.128 120.300 0.265 0.000 2.583 123 Y HA 0.316 4.866 4.550 0.001 0.000 0.270 123 Y C -0.392 175.645 175.900 0.229 0.000 1.113 123 Y CA 0.005 58.263 58.100 0.263 0.000 1.307 123 Y CB 0.511 39.160 38.460 0.315 0.000 1.369 123 Y HN 0.342 nan 8.280 nan 0.000 0.506 124 L N 0.898 122.296 121.223 0.292 0.000 2.493 124 L HA 0.815 5.156 4.340 0.001 0.000 0.265 124 L C -1.734 175.425 176.870 0.482 0.000 0.954 124 L CA -0.600 54.384 54.840 0.240 0.000 0.844 124 L CB 1.918 44.053 42.059 0.126 0.000 1.302 124 L HN 0.186 nan 8.230 nan 0.000 0.405 125 A N 4.059 127.137 122.820 0.429 0.000 2.422 125 A HA 0.696 5.016 4.320 0.001 0.000 0.302 125 A C -1.672 176.110 177.584 0.329 0.000 1.041 125 A CA -0.588 51.675 52.037 0.376 0.000 0.708 125 A CB 1.430 20.567 19.000 0.228 0.000 1.257 125 A HN 0.786 nan 8.150 nan 0.000 0.414 126 L N 2.409 123.683 121.223 0.085 0.000 2.410 126 L HA 0.258 4.599 4.340 0.001 0.000 0.273 126 L C 0.035 176.776 176.870 -0.214 0.000 1.144 126 L CA 0.022 54.589 54.840 -0.454 0.000 0.863 126 L CB -0.003 41.693 42.059 -0.605 0.000 1.140 126 L HN 0.702 nan 8.230 nan 0.000 0.463 127 N N 3.308 121.867 118.700 -0.235 0.000 2.399 127 N HA -0.025 4.716 4.740 0.001 0.000 0.250 127 N C 0.731 176.154 175.510 -0.144 0.000 1.272 127 N CA -0.098 52.876 53.050 -0.127 0.000 0.928 127 N CB 0.483 38.918 38.487 -0.087 0.000 1.158 127 N HN 0.721 nan 8.380 nan 0.000 0.463 128 E N 0.346 120.478 120.200 -0.114 0.000 2.219 128 E HA -0.247 4.104 4.350 0.001 0.000 0.198 128 E C 0.436 176.973 176.600 -0.107 0.000 0.998 128 E CA 1.425 57.749 56.400 -0.126 0.000 0.818 128 E CB 0.049 29.686 29.700 -0.105 0.000 0.741 128 E HN 0.588 nan 8.360 nan 0.000 0.477 129 D N 0.225 120.569 120.400 -0.094 0.000 2.378 129 D HA -0.189 4.452 4.640 0.001 0.000 0.222 129 D C 1.026 177.272 176.300 -0.091 0.000 0.980 129 D CA 0.572 54.525 54.000 -0.079 0.000 0.907 129 D CB -0.398 40.365 40.800 -0.061 0.000 0.899 129 D HN 0.429 nan 8.370 nan 0.000 0.527 130 L N -1.336 119.810 121.223 -0.128 0.000 4.001 130 L HA -0.309 4.032 4.340 0.001 0.000 0.413 130 L C 0.955 177.741 176.870 -0.139 0.000 1.185 130 L CA 1.084 55.848 54.840 -0.128 0.000 0.963 130 L CB -1.975 40.051 42.059 -0.056 0.000 1.976 130 L HN 0.430 nan 8.230 nan 0.000 0.939 131 R N -1.842 118.554 120.500 -0.172 0.000 2.504 131 R HA 0.328 4.669 4.340 0.001 0.000 0.341 131 R C 0.294 176.511 176.300 -0.138 0.000 0.905 131 R CA 0.399 56.425 56.100 -0.123 0.000 1.133 131 R CB 0.581 30.858 30.300 -0.040 0.000 1.704 131 R HN 0.254 nan 8.270 nan 0.000 0.503 132 S N -0.709 114.852 115.700 -0.232 0.000 2.627 132 S HA 0.718 5.189 4.470 0.001 0.000 0.283 132 S C -1.375 173.066 174.600 -0.265 0.000 1.127 132 S CA -0.887 57.248 58.200 -0.108 0.000 0.863 132 S CB 1.256 64.448 63.200 -0.014 0.000 1.121 132 S HN 0.263 nan 8.310 nan 0.000 0.479 133 W N 0.046 121.362 121.300 0.026 0.000 2.864 133 W HA 0.646 5.307 4.660 0.001 0.000 0.343 133 W C -0.655 175.872 176.519 0.013 0.000 1.109 133 W CA -0.568 56.795 57.345 0.030 0.000 1.192 133 W CB 2.000 31.477 29.460 0.029 0.000 1.426 133 W HN 0.610 nan 8.180 nan 0.000 0.529 134 T N 2.156 116.874 114.554 0.274 0.000 2.786 134 T HA 0.674 5.025 4.350 0.001 0.000 0.283 134 T C -0.478 174.294 174.700 0.119 0.000 0.992 134 T CA -0.475 61.715 62.100 0.150 0.000 0.954 134 T CB 0.915 69.849 68.868 0.110 0.000 0.934 134 T HN 0.498 nan 8.240 nan 0.000 0.440 135 A N 1.998 124.839 122.820 0.035 0.000 2.292 135 A HA 0.771 5.092 4.320 0.001 0.000 0.319 135 A C 1.268 178.816 177.584 -0.058 0.000 1.206 135 A CA -0.623 51.369 52.037 -0.076 0.000 0.835 135 A CB 0.662 19.582 19.000 -0.134 0.000 1.164 135 A HN 0.954 nan 8.150 nan 0.000 0.505 136 A N 1.900 124.672 122.820 -0.080 0.000 2.067 136 A HA 0.330 4.651 4.320 0.001 0.000 0.217 136 A C 0.699 178.289 177.584 0.010 0.000 1.156 136 A CA 1.728 53.768 52.037 0.005 0.000 0.683 136 A CB -0.356 18.688 19.000 0.073 0.000 0.808 136 A HN 1.005 nan 8.150 nan 0.000 0.455 137 D N -4.688 115.689 120.400 -0.039 0.000 2.865 137 D HA 0.090 4.730 4.640 0.001 0.000 0.343 137 D C 0.643 176.895 176.300 -0.080 0.000 1.372 137 D CA 0.438 54.435 54.000 -0.005 0.000 0.862 137 D CB -0.256 40.604 40.800 0.100 0.000 1.425 137 D HN 0.014 nan 8.370 nan 0.000 0.501 138 T N -2.747 111.762 114.554 -0.075 0.000 2.951 138 T HA 0.137 4.488 4.350 0.001 0.000 0.268 138 T C 1.936 176.480 174.700 -0.261 0.000 1.073 138 T CA 1.798 63.811 62.100 -0.145 0.000 1.134 138 T CB -0.630 68.172 68.868 -0.109 0.000 0.884 138 T HN 0.612 nan 8.240 nan 0.000 0.479 139 A N 2.172 124.816 122.820 -0.294 0.000 1.865 139 A HA 0.247 4.568 4.320 0.001 0.000 0.217 139 A C 2.860 180.199 177.584 -0.408 0.000 1.191 139 A CA 2.127 53.889 52.037 -0.459 0.000 0.623 139 A CB -1.553 17.096 19.000 -0.585 0.000 0.826 139 A HN 0.840 nan 8.150 nan 0.000 0.444 140 A N -1.120 121.450 122.820 -0.417 0.000 2.070 140 A HA -0.172 4.148 4.320 0.001 0.000 0.220 140 A C 2.055 179.387 177.584 -0.420 0.000 1.159 140 A CA 1.598 53.202 52.037 -0.722 0.000 0.656 140 A CB -0.505 17.870 19.000 -1.042 0.000 0.800 140 A HN 0.691 nan 8.150 nan 0.000 0.453 141 Q N -0.505 119.107 119.800 -0.315 0.000 2.167 141 Q HA -0.079 4.261 4.340 0.001 0.000 0.202 141 Q C 1.888 177.722 176.000 -0.276 0.000 0.970 141 Q CA 1.339 56.998 55.803 -0.241 0.000 0.855 141 Q CB -0.302 28.330 28.738 -0.177 0.000 0.911 141 Q HN 0.774 nan 8.270 nan 0.000 0.438 142 I N 0.148 120.491 120.570 -0.379 0.000 2.127 142 I HA -0.303 3.868 4.170 0.001 0.000 0.241 142 I C 2.232 178.150 176.117 -0.332 0.000 1.075 142 I CA 1.056 62.101 61.300 -0.425 0.000 1.334 142 I CB -0.332 37.208 38.000 -0.768 0.000 1.040 142 I HN 0.086 nan 8.210 nan 0.000 0.405 143 S N 0.506 116.021 115.700 -0.308 0.000 2.370 143 S HA -0.254 4.216 4.470 0.001 0.000 0.226 143 S C 1.982 176.386 174.600 -0.327 0.000 1.033 143 S CA 1.634 59.703 58.200 -0.219 0.000 1.011 143 S CB -0.322 62.825 63.200 -0.088 0.000 0.852 143 S HN 0.380 nan 8.310 nan 0.000 0.457 144 K N 1.270 121.467 120.400 -0.339 0.000 2.032 144 K HA -0.105 4.216 4.320 0.001 0.000 0.209 144 K C 2.336 178.756 176.600 -0.300 0.000 1.048 144 K CA 1.205 57.268 56.287 -0.373 0.000 0.927 144 K CB -0.119 32.259 32.500 -0.202 0.000 0.712 144 K HN 0.167 nan 8.250 nan 0.000 0.441 145 R N 0.606 120.979 120.500 -0.211 0.000 2.083 145 R HA -0.121 4.219 4.340 0.001 0.000 0.237 145 R C 2.390 178.601 176.300 -0.148 0.000 1.137 145 R CA 2.052 58.063 56.100 -0.149 0.000 0.951 145 R CB -0.142 30.078 30.300 -0.132 0.000 0.851 145 R HN 0.214 nan 8.270 nan 0.000 0.434 146 K N -0.181 120.114 120.400 -0.174 0.000 2.032 146 K HA -0.137 4.184 4.320 0.001 0.000 0.209 146 K C 2.122 178.627 176.600 -0.160 0.000 1.048 146 K CA 1.409 57.608 56.287 -0.147 0.000 0.927 146 K CB -0.091 32.323 32.500 -0.143 0.000 0.712 146 K HN 0.094 nan 8.250 nan 0.000 0.441 147 M N 1.014 120.445 119.600 -0.283 0.000 2.159 147 M HA -0.137 4.343 4.480 0.001 0.000 0.263 147 M C 1.813 178.056 176.300 -0.095 0.000 1.063 147 M CA 1.651 56.763 55.300 -0.313 0.000 1.110 147 M CB -0.772 31.283 32.600 -0.908 0.000 1.374 147 M HN 0.178 nan 8.290 nan 0.000 0.411 148 E N 0.188 120.329 120.200 -0.098 0.000 2.072 148 E HA -0.104 4.246 4.350 0.001 0.000 0.191 148 E C 2.069 178.689 176.600 0.033 0.000 0.985 148 E CA 1.305 57.733 56.400 0.047 0.000 0.801 148 E CB -0.123 29.598 29.700 0.033 0.000 0.750 148 E HN 0.503 nan 8.360 nan 0.000 0.452 149 A N 1.106 123.918 122.820 -0.012 0.000 1.969 149 A HA 0.008 4.329 4.320 0.001 0.000 0.218 149 A C 2.249 179.838 177.584 0.009 0.000 1.169 149 A CA 1.379 53.413 52.037 -0.005 0.000 0.635 149 A CB -0.309 18.674 19.000 -0.029 0.000 0.810 149 A HN 0.266 nan 8.150 nan 0.000 0.445 150 A N -1.496 121.330 122.820 0.010 0.000 2.169 150 A HA 0.399 4.720 4.320 0.001 0.000 0.212 150 A C 1.804 179.427 177.584 0.065 0.000 1.153 150 A CA 1.145 53.201 52.037 0.030 0.000 0.756 150 A CB -0.979 18.035 19.000 0.024 0.000 0.813 150 A HN 1.819 nan 8.150 nan 0.000 0.471 151 G N -1.230 107.623 108.800 0.090 0.000 2.249 151 G HA2 -0.119 3.842 3.960 0.001 0.000 0.273 151 G HA3 -0.119 3.842 3.960 0.001 0.000 0.273 151 G C 1.058 176.066 174.900 0.180 0.000 1.036 151 G CA 0.931 46.109 45.100 0.129 0.000 0.824 151 G HN 1.359 nan 8.290 nan 0.000 0.504 152 A N -0.177 122.780 122.820 0.228 0.000 1.908 152 A HA 0.240 4.561 4.320 0.001 0.000 0.218 152 A C 2.871 180.680 177.584 0.375 0.000 1.181 152 A CA 2.549 54.758 52.037 0.286 0.000 0.627 152 A CB -0.801 18.383 19.000 0.306 0.000 0.818 152 A HN 1.893 nan 8.150 nan 0.000 0.445 153 A N -0.358 122.738 122.820 0.461 0.000 1.940 153 A HA -0.229 4.092 4.320 0.001 0.000 0.219 153 A C 2.041 179.741 177.584 0.193 0.000 1.176 153 A CA 1.912 54.116 52.037 0.279 0.000 0.631 153 A CB -0.555 18.513 19.000 0.113 0.000 0.814 153 A HN 0.716 nan 8.150 nan 0.000 0.446 154 E N -0.420 119.880 120.200 0.165 0.000 2.051 154 E HA -0.248 4.102 4.350 0.001 0.000 0.192 154 E C 2.303 178.971 176.600 0.112 0.000 0.991 154 E CA 1.285 57.751 56.400 0.110 0.000 0.799 154 E CB -0.179 29.574 29.700 0.089 0.000 0.748 154 E HN 0.602 nan 8.360 nan 0.000 0.449 155 R N -0.730 119.853 120.500 0.138 0.000 2.096 155 R HA -0.149 4.192 4.340 0.001 0.000 0.235 155 R C 2.270 178.660 176.300 0.150 0.000 1.127 155 R CA 1.429 57.603 56.100 0.123 0.000 0.968 155 R CB -0.316 30.052 30.300 0.112 0.000 0.861 155 R HN 0.227 nan 8.270 nan 0.000 0.440 156 F N 1.249 121.241 119.950 0.069 0.000 2.163 156 F HA -0.076 4.451 4.527 0.001 0.000 0.297 156 F C 2.515 178.389 175.800 0.123 0.000 1.094 156 F CA 1.414 59.460 58.000 0.077 0.000 1.290 156 F CB -0.223 38.805 39.000 0.047 0.000 1.017 156 F HN -0.101 nan 8.300 nan 0.000 0.483 157 R N 0.399 120.943 120.500 0.073 0.000 2.091 157 R HA -0.211 4.129 4.340 0.001 0.000 0.238 157 R C 1.954 178.223 176.300 -0.051 0.000 1.136 157 R CA 1.927 58.017 56.100 -0.015 0.000 0.959 157 R CB -0.464 29.846 30.300 0.017 0.000 0.856 157 R HN 0.273 nan 8.270 nan 0.000 0.437 158 N N -0.009 118.688 118.700 -0.005 0.000 2.166 158 N HA -0.221 4.520 4.740 0.001 0.000 0.186 158 N C 1.488 176.993 175.510 -0.009 0.000 1.019 158 N CA 1.373 54.423 53.050 0.000 0.000 0.856 158 N CB -0.614 37.892 38.487 0.031 0.000 0.993 158 N HN 0.367 nan 8.380 nan 0.000 0.426 159 Y N 1.558 121.756 120.300 -0.170 0.000 2.145 159 Y HA -0.080 4.470 4.550 0.001 0.000 0.286 159 Y C 2.198 177.984 175.900 -0.190 0.000 1.145 159 Y CA 1.317 59.303 58.100 -0.190 0.000 1.148 159 Y CB -0.552 37.729 38.460 -0.298 0.000 0.981 159 Y HN -0.046 nan 8.280 nan 0.000 0.507 160 L N 0.201 121.202 121.223 -0.368 0.000 2.042 160 L HA -0.236 4.104 4.340 0.001 0.000 0.210 160 L C 2.314 179.048 176.870 -0.226 0.000 1.076 160 L CA 2.043 56.668 54.840 -0.359 0.000 0.749 160 L CB -0.481 41.432 42.059 -0.244 0.000 0.893 160 L HN 0.302 nan 8.230 nan 0.000 0.432 161 E N -0.953 119.156 120.200 -0.152 0.000 2.285 161 E HA -0.044 4.306 4.350 0.001 0.000 0.194 161 E C 1.647 178.192 176.600 -0.091 0.000 0.997 161 E CA 0.606 56.949 56.400 -0.095 0.000 0.845 161 E CB 0.122 29.785 29.700 -0.062 0.000 0.782 161 E HN 0.560 nan 8.360 nan 0.000 0.491 162 G N 0.118 108.852 108.800 -0.110 0.000 2.487 162 G HA2 -0.072 3.888 3.960 0.001 0.000 0.212 162 G HA3 -0.072 3.888 3.960 0.001 0.000 0.212 162 G C 1.319 176.167 174.900 -0.086 0.000 1.988 162 G CA 0.408 45.463 45.100 -0.075 0.000 0.724 162 G HN 0.031 nan 8.290 nan 0.000 0.755 163 T N 0.668 115.188 114.554 -0.056 0.000 2.624 163 T HA -0.316 4.035 4.350 0.001 0.000 0.266 163 T C 2.278 176.953 174.700 -0.042 0.000 1.050 163 T CA 1.822 63.952 62.100 0.051 0.000 1.163 163 T CB -0.835 68.096 68.868 0.105 0.000 0.861 163 T HN 0.374 nan 8.240 nan 0.000 0.443 164 c N 0.855 119.162 118.600 -0.490 0.000 2.413 164 c HA -0.062 4.509 4.570 0.001 0.000 0.278 164 c C 2.833 176.885 174.090 -0.064 0.000 1.224 164 c CA 0.812 56.910 56.329 -0.384 0.000 1.732 164 c CB -1.248 40.902 42.510 -0.599 0.000 2.050 164 c HN 0.430 nan 8.230 nan 0.000 0.463 165 V N 0.670 120.528 119.914 -0.092 0.000 2.407 165 V HA -0.186 3.935 4.120 0.001 0.000 0.248 165 V C 2.349 178.413 176.094 -0.050 0.000 1.055 165 V CA 2.378 64.653 62.300 -0.041 0.000 1.049 165 V CB -0.716 31.077 31.823 -0.050 0.000 0.662 165 V HN 0.628 nan 8.190 nan 0.000 0.455 166 E N -1.331 118.828 120.200 -0.070 0.000 2.046 166 E HA -0.212 4.138 4.350 0.001 0.000 0.190 166 E C 2.046 178.494 176.600 -0.253 0.000 0.982 166 E CA 1.493 57.797 56.400 -0.160 0.000 0.800 166 E CB -0.214 29.376 29.700 -0.183 0.000 0.756 166 E HN 0.696 nan 8.360 nan 0.000 0.449 167 W N 0.944 122.120 121.300 -0.206 0.000 2.363 167 W HA -0.125 4.535 4.660 0.001 0.000 0.296 167 W C 2.180 178.373 176.519 -0.544 0.000 1.212 167 W CA 0.323 57.424 57.345 -0.406 0.000 1.260 167 W CB -0.414 28.863 29.460 -0.304 0.000 1.131 167 W HN 0.133 nan 8.180 nan 0.000 0.530 168 L N 1.246 122.468 121.223 -0.002 0.000 2.046 168 L HA -0.149 4.192 4.340 0.001 0.000 0.208 168 L C 2.537 179.369 176.870 -0.063 0.000 1.077 168 L CA 2.041 56.914 54.840 0.056 0.000 0.747 168 L CB -1.064 41.061 42.059 0.109 0.000 0.896 168 L HN 0.016 nan 8.230 nan 0.000 0.432 169 R N -0.389 120.045 120.500 -0.111 0.000 2.096 169 R HA -0.260 4.080 4.340 0.001 0.000 0.240 169 R C 2.604 178.790 176.300 -0.190 0.000 1.139 169 R CA 2.114 58.128 56.100 -0.143 0.000 0.952 169 R CB -0.401 29.815 30.300 -0.141 0.000 0.854 169 R HN 0.465 nan 8.270 nan 0.000 0.436 170 R N -0.865 119.467 120.500 -0.281 0.000 2.081 170 R HA -0.180 4.160 4.340 0.001 0.000 0.235 170 R C 1.836 178.059 176.300 -0.129 0.000 1.131 170 R CA 1.764 57.693 56.100 -0.285 0.000 0.960 170 R CB -0.336 29.659 30.300 -0.509 0.000 0.856 170 R HN 0.301 nan 8.270 nan 0.000 0.436 171 Y N 0.698 120.985 120.300 -0.023 0.000 2.242 171 Y HA -0.086 4.465 4.550 0.001 0.000 0.291 171 Y C 2.075 177.790 175.900 -0.310 0.000 1.137 171 Y CA 0.702 58.776 58.100 -0.045 0.000 1.181 171 Y CB -0.454 37.969 38.460 -0.063 0.000 0.989 171 Y HN 0.040 nan 8.280 nan 0.000 0.527 172 L N -0.325 120.817 121.223 -0.134 0.000 2.131 172 L HA -0.200 4.141 4.340 0.001 0.000 0.210 172 L C 2.454 179.154 176.870 -0.284 0.000 1.092 172 L CA 1.653 56.326 54.840 -0.277 0.000 0.759 172 L CB -0.276 41.607 42.059 -0.294 0.000 0.903 172 L HN 0.158 nan 8.230 nan 0.000 0.435 173 E N 0.719 120.794 120.200 -0.208 0.000 2.033 173 E HA -0.175 4.175 4.350 0.001 0.000 0.189 173 E C 1.747 178.232 176.600 -0.191 0.000 0.979 173 E CA 1.621 57.916 56.400 -0.176 0.000 0.802 173 E CB -0.193 29.427 29.700 -0.132 0.000 0.763 173 E HN 0.404 nan 8.360 nan 0.000 0.449 174 N N -0.746 117.866 118.700 -0.146 0.000 2.272 174 N HA -0.093 4.648 4.740 0.001 0.000 0.185 174 N C 0.985 176.300 175.510 -0.325 0.000 1.014 174 N CA 0.891 53.895 53.050 -0.076 0.000 0.870 174 N CB -0.085 38.514 38.487 0.187 0.000 0.975 174 N HN 0.244 nan 8.380 nan 0.000 0.433 175 G N 0.966 109.204 108.800 -0.937 0.000 3.805 175 G HA2 0.033 3.994 3.960 0.001 0.000 0.290 175 G HA3 0.033 3.994 3.960 0.001 0.000 0.290 175 G C 0.980 175.367 174.900 -0.857 0.000 1.077 175 G CA -0.439 43.651 45.100 -1.682 0.000 0.852 175 G HN 0.261 nan 8.290 nan 0.000 0.531 176 K N 0.227 120.337 120.400 -0.483 0.000 2.074 176 K HA -0.172 4.148 4.320 0.001 0.000 0.209 176 K C 1.182 177.649 176.600 -0.221 0.000 1.048 176 K CA 1.660 57.771 56.287 -0.293 0.000 0.926 176 K CB -0.123 32.263 32.500 -0.190 0.000 0.713 176 K HN 0.055 nan 8.250 nan 0.000 0.444 177 D N 0.865 121.142 120.400 -0.205 0.000 2.097 177 D HA -0.104 4.536 4.640 0.001 0.000 0.195 177 D C 1.968 178.194 176.300 -0.123 0.000 0.989 177 D CA 1.790 55.716 54.000 -0.123 0.000 0.827 177 D CB -0.520 40.233 40.800 -0.080 0.000 0.966 177 D HN 0.321 nan 8.370 nan 0.000 0.456 178 T N 1.028 115.473 114.554 -0.182 0.000 2.701 178 T HA -0.030 4.320 4.350 0.001 0.000 0.263 178 T C 2.209 176.797 174.700 -0.186 0.000 1.040 178 T CA 0.700 62.705 62.100 -0.159 0.000 1.147 178 T CB -0.225 68.615 68.868 -0.047 0.000 0.865 178 T HN 0.091 nan 8.240 nan 0.000 0.426 179 L N 0.085 121.183 121.223 -0.208 0.000 2.307 179 L HA 0.244 4.585 4.340 0.001 0.000 0.211 179 L C 1.724 178.629 176.870 0.058 0.000 1.099 179 L CA 0.622 55.418 54.840 -0.074 0.000 0.816 179 L CB -0.170 41.772 42.059 -0.195 0.000 0.952 179 L HN 0.191 nan 8.230 nan 0.000 0.455 180 L N 0.721 121.940 121.223 -0.007 0.000 2.685 180 L HA 0.142 4.482 4.340 0.001 0.000 0.233 180 L C 0.947 177.886 176.870 0.115 0.000 1.173 180 L CA -0.179 54.705 54.840 0.073 0.000 0.961 180 L CB -0.338 41.719 42.059 -0.002 0.000 1.217 180 L HN 0.293 nan 8.230 nan 0.000 0.478 181 R N 0.637 121.219 120.500 0.138 0.000 2.528 181 R HA 0.692 5.032 4.340 0.001 0.000 0.271 181 R C -0.481 175.990 176.300 0.285 0.000 1.056 181 R CA -0.350 55.847 56.100 0.162 0.000 1.117 181 R CB 1.267 31.631 30.300 0.107 0.000 1.085 181 R HN -0.043 nan 8.270 nan 0.000 0.530 182 A N 2.822 125.789 122.820 0.244 0.000 2.646 182 A HA 0.262 4.582 4.320 0.001 0.000 0.312 182 A C -1.470 176.294 177.584 0.300 0.000 1.245 182 A CA -0.938 51.273 52.037 0.290 0.000 0.755 182 A CB 0.712 19.817 19.000 0.175 0.000 1.132 182 A HN 0.748 nan 8.150 nan 0.000 0.458 183 D N 4.724 125.345 120.400 0.368 0.000 2.339 183 D HA 0.361 5.001 4.640 0.001 0.000 0.241 183 D C -2.317 174.132 176.300 0.249 0.000 1.183 183 D CA -1.158 53.003 54.000 0.268 0.000 0.859 183 D CB 1.518 42.462 40.800 0.240 0.000 1.067 183 D HN 0.300 nan 8.370 nan 0.000 0.484 184 P HA 0.168 nan 4.420 nan 0.000 0.272 184 P C -2.607 174.711 177.300 0.030 0.000 1.223 184 P CA -1.354 61.800 63.100 0.090 0.000 0.784 184 P CB -0.014 31.752 31.700 0.110 0.000 0.923 185 P HA 0.174 nan 4.420 nan 0.000 0.271 185 P C -0.659 176.704 177.300 0.105 0.000 1.216 185 P CA -0.051 63.099 63.100 0.083 0.000 0.776 185 P CB 0.412 32.060 31.700 -0.086 0.000 0.881 186 K N 1.727 122.220 120.400 0.156 0.000 2.312 186 K HA 0.569 4.890 4.320 0.001 0.000 0.287 186 K C 0.118 176.846 176.600 0.212 0.000 1.062 186 K CA -0.162 56.210 56.287 0.143 0.000 0.934 186 K CB 0.586 33.155 32.500 0.116 0.000 1.027 186 K HN 0.461 nan 8.250 nan 0.000 0.478 187 A N 3.533 126.469 122.820 0.193 0.000 2.365 187 A HA 0.698 5.019 4.320 0.001 0.000 0.318 187 A C -1.162 176.613 177.584 0.319 0.000 1.091 187 A CA -0.697 51.481 52.037 0.236 0.000 0.763 187 A CB 0.737 19.805 19.000 0.113 0.000 1.248 187 A HN 0.892 nan 8.150 nan 0.000 0.442 188 H N -0.657 118.528 119.070 0.191 0.000 3.042 188 H HA 0.620 5.176 4.556 0.001 0.000 0.346 188 H C -2.114 173.397 175.328 0.306 0.000 1.294 188 H CA -0.947 55.218 56.048 0.193 0.000 1.141 188 H CB 0.619 30.470 29.762 0.150 0.000 1.872 188 H HN 0.407 nan 8.280 nan 0.000 0.541 189 V N 2.386 122.481 119.914 0.302 0.000 2.427 189 V HA 0.417 4.537 4.120 0.001 0.000 0.286 189 V C 0.585 176.972 176.094 0.489 0.000 1.034 189 V CA -0.146 62.377 62.300 0.373 0.000 0.893 189 V CB 1.258 33.362 31.823 0.469 0.000 0.982 189 V HN 1.005 nan 8.190 nan 0.000 0.452 190 T N 2.502 117.312 114.554 0.427 0.000 2.912 190 T HA 0.677 5.027 4.350 0.001 0.000 0.288 190 T C -0.491 174.218 174.700 0.014 0.000 1.030 190 T CA -0.906 61.399 62.100 0.342 0.000 1.020 190 T CB 2.032 71.121 68.868 0.369 0.000 1.056 190 T HN 0.639 nan 8.240 nan 0.000 0.480 191 R N 0.745 120.998 120.500 -0.412 0.000 2.460 191 R HA 0.481 4.822 4.340 0.001 0.000 0.303 191 R C -1.376 174.411 176.300 -0.855 0.000 0.968 191 R CA -0.664 55.008 56.100 -0.713 0.000 0.889 191 R CB 0.688 30.195 30.300 -1.323 0.000 1.123 191 R HN 0.911 nan 8.270 nan 0.000 0.455 192 H N 4.238 123.163 119.070 -0.243 0.000 2.917 192 H HA 0.262 4.818 4.556 0.001 0.000 0.279 192 H C -2.364 172.857 175.328 -0.178 0.000 1.211 192 H CA -1.620 54.326 56.048 -0.170 0.000 1.534 192 H CB 1.440 31.119 29.762 -0.139 0.000 1.581 192 H HN 0.436 nan 8.280 nan 0.000 0.510 193 P HA 0.060 nan 4.420 nan 0.000 0.286 193 P C 0.725 177.981 177.300 -0.074 0.000 1.321 193 P CA -0.304 62.722 63.100 -0.123 0.000 0.790 193 P CB 1.740 33.351 31.700 -0.148 0.000 0.897 194 S N 2.604 118.265 115.700 -0.065 0.000 2.357 194 S HA -0.015 4.456 4.470 0.001 0.000 0.221 194 S C 1.048 175.618 174.600 -0.050 0.000 1.031 194 S CA 0.893 59.065 58.200 -0.047 0.000 0.982 194 S CB -0.603 62.573 63.200 -0.040 0.000 0.853 194 S HN 0.652 nan 8.310 nan 0.000 0.458 195 S N 0.931 116.592 115.700 -0.064 0.000 2.806 195 S HA 0.404 4.875 4.470 0.001 0.000 0.306 195 S C 0.298 174.804 174.600 -0.158 0.000 1.167 195 S CA -0.315 57.831 58.200 -0.090 0.000 0.847 195 S CB 1.166 64.346 63.200 -0.033 0.000 1.216 195 S HN 0.376 nan 8.310 nan 0.000 0.532 196 E N -0.255 119.771 120.200 -0.290 0.000 2.418 196 E HA -0.020 4.330 4.350 0.001 0.000 0.197 196 E C 0.907 177.276 176.600 -0.386 0.000 1.026 196 E CA 1.205 57.388 56.400 -0.362 0.000 0.862 196 E CB -0.595 28.844 29.700 -0.436 0.000 0.799 196 E HN 0.819 nan 8.360 nan 0.000 0.518 197 H N -0.058 118.989 119.070 -0.038 0.000 2.615 197 H HA 0.306 4.863 4.556 0.001 0.000 0.275 197 H C 0.106 175.404 175.328 -0.051 0.000 0.981 197 H CA 0.026 56.053 56.048 -0.036 0.000 1.252 197 H CB 0.649 30.394 29.762 -0.029 0.000 1.447 197 H HN 0.013 nan 8.280 nan 0.000 0.498 198 E N 1.396 121.612 120.200 0.026 0.000 2.248 198 E HA 0.427 4.778 4.350 0.001 0.000 0.267 198 E C -1.279 175.267 176.600 -0.090 0.000 0.877 198 E CA -0.927 55.453 56.400 -0.033 0.000 0.759 198 E CB 3.350 33.036 29.700 -0.023 0.000 1.182 198 E HN 0.067 nan 8.360 nan 0.000 0.418 199 V N -0.208 119.624 119.914 -0.137 0.000 2.876 199 V HA 0.610 4.731 4.120 0.001 0.000 0.312 199 V C -0.511 175.461 176.094 -0.204 0.000 1.085 199 V CA -0.545 61.651 62.300 -0.174 0.000 0.945 199 V CB 2.051 33.734 31.823 -0.232 0.000 1.017 199 V HN 0.568 nan 8.190 nan 0.000 0.428 200 T N 6.265 120.719 114.554 -0.166 0.000 2.743 200 T HA 0.586 4.936 4.350 0.001 0.000 0.293 200 T C -0.145 174.462 174.700 -0.155 0.000 0.945 200 T CA -0.117 61.878 62.100 -0.176 0.000 1.030 200 T CB 0.530 69.322 68.868 -0.127 0.000 0.912 200 T HN 0.635 nan 8.240 nan 0.000 0.483 201 L N 3.946 125.014 121.223 -0.258 0.000 2.276 201 L HA 0.546 4.887 4.340 0.001 0.000 0.286 201 L C 0.612 177.485 176.870 0.004 0.000 1.061 201 L CA -0.650 54.103 54.840 -0.145 0.000 0.807 201 L CB 0.989 42.883 42.059 -0.275 0.000 1.177 201 L HN 0.398 nan 8.230 nan 0.000 0.429 202 R N 2.783 123.384 120.500 0.168 0.000 2.360 202 R HA 0.336 4.676 4.340 0.001 0.000 0.318 202 R C -1.100 175.318 176.300 0.197 0.000 0.950 202 R CA -0.479 55.663 56.100 0.069 0.000 0.837 202 R CB 1.368 31.473 30.300 -0.326 0.000 1.165 202 R HN 0.707 nan 8.270 nan 0.000 0.458 203 c N 6.869 125.650 118.600 0.303 0.000 2.349 203 c HA 0.429 4.999 4.570 0.001 0.000 0.348 203 c C -0.695 173.408 174.090 0.021 0.000 1.223 203 c CA -0.641 55.764 56.329 0.126 0.000 1.746 203 c CB -0.928 41.487 42.510 -0.158 0.000 2.360 203 c HN 0.855 nan 8.230 nan 0.000 0.533 204 W N 4.420 125.718 121.300 -0.003 0.000 2.469 204 W HA 0.596 5.256 4.660 0.001 0.000 0.320 204 W C 0.030 176.606 176.519 0.096 0.000 1.086 204 W CA -0.418 56.958 57.345 0.052 0.000 1.211 204 W CB 1.382 30.741 29.460 -0.168 0.000 1.298 204 W HN 0.863 nan 8.180 nan 0.000 0.525 205 A N 4.662 127.764 122.820 0.470 0.000 2.353 205 A HA 0.848 5.168 4.320 0.001 0.000 0.299 205 A C -1.431 176.514 177.584 0.602 0.000 1.089 205 A CA -0.580 51.687 52.037 0.383 0.000 0.736 205 A CB 0.582 19.652 19.000 0.117 0.000 1.195 205 A HN 0.674 nan 8.150 nan 0.000 0.447 206 L N 1.269 122.788 121.223 0.494 0.000 2.354 206 L HA 0.747 5.088 4.340 0.001 0.000 0.264 206 L C 1.191 178.232 176.870 0.284 0.000 1.008 206 L CA -0.256 54.804 54.840 0.367 0.000 0.819 206 L CB 2.100 44.309 42.059 0.250 0.000 1.339 206 L HN 1.262 nan 8.230 nan 0.000 0.420 207 G N 1.519 110.384 108.800 0.108 0.000 2.179 207 G HA2 -0.300 3.660 3.960 0.001 0.000 0.257 207 G HA3 -0.300 3.660 3.960 0.001 0.000 0.257 207 G C -0.254 174.714 174.900 0.114 0.000 1.010 207 G CA 0.610 45.746 45.100 0.060 0.000 0.736 207 G HN 0.567 nan 8.290 nan 0.000 0.513 208 F N -1.397 118.615 119.950 0.103 0.000 2.432 208 F HA 0.858 5.386 4.527 0.001 0.000 0.329 208 F C -0.263 175.734 175.800 0.329 0.000 1.076 208 F CA -2.413 55.620 58.000 0.054 0.000 1.018 208 F CB 1.293 40.128 39.000 -0.275 0.000 1.201 208 F HN 0.156 nan 8.300 nan 0.000 0.489 209 Y N 3.395 123.973 120.300 0.462 0.000 2.390 209 Y HA 0.440 4.991 4.550 0.001 0.000 0.324 209 Y C -2.901 173.324 175.900 0.542 0.000 1.151 209 Y CA -2.192 56.210 58.100 0.503 0.000 1.053 209 Y CB 2.209 40.855 38.460 0.311 0.000 1.277 209 Y HN 0.517 nan 8.280 nan 0.000 0.432 210 P HA 0.149 nan 4.420 nan 0.000 0.297 210 P C 0.102 177.386 177.300 -0.026 0.000 1.303 210 P CA 0.122 62.828 63.100 -0.656 0.000 0.753 210 P CB 1.121 32.462 31.700 -0.598 0.000 1.281 211 E N -0.501 119.474 120.200 -0.375 0.000 2.107 211 E HA -0.157 4.194 4.350 0.001 0.000 0.191 211 E C 0.491 177.061 176.600 -0.050 0.000 0.982 211 E CA 0.415 56.478 56.400 -0.562 0.000 0.809 211 E CB -0.167 28.907 29.700 -1.044 0.000 0.756 211 E HN 0.433 nan 8.360 nan 0.000 0.459 212 E N 0.991 121.133 120.200 -0.097 0.000 2.465 212 E HA 0.145 4.496 4.350 0.001 0.000 0.260 212 E C -0.730 175.866 176.600 -0.007 0.000 0.980 212 E CA 0.386 56.739 56.400 -0.077 0.000 0.927 212 E CB 0.445 30.066 29.700 -0.132 0.000 0.934 212 E HN 0.281 nan 8.360 nan 0.000 0.459 213 I N 2.909 123.450 120.570 -0.048 0.000 2.842 213 I HA 0.261 4.432 4.170 0.001 0.000 0.297 213 I C -1.574 174.474 176.117 -0.116 0.000 1.380 213 I CA -0.456 60.776 61.300 -0.115 0.000 1.018 213 I CB 2.030 39.779 38.000 -0.419 0.000 1.311 213 I HN 0.511 nan 8.210 nan 0.000 0.439 214 S N 7.070 122.699 115.700 -0.117 0.000 2.530 214 S HA 0.673 5.143 4.470 0.001 0.000 0.322 214 S C -1.150 173.379 174.600 -0.119 0.000 1.085 214 S CA -0.605 57.536 58.200 -0.099 0.000 1.096 214 S CB 0.571 63.725 63.200 -0.077 0.000 0.988 214 S HN 0.452 nan 8.310 nan 0.000 0.466 215 L N 5.321 126.476 121.223 -0.113 0.000 2.298 215 L HA 0.588 4.929 4.340 0.001 0.000 0.284 215 L C 0.100 176.904 176.870 -0.110 0.000 1.013 215 L CA -0.574 54.186 54.840 -0.134 0.000 0.824 215 L CB 1.693 43.681 42.059 -0.119 0.000 1.221 215 L HN 0.729 nan 8.230 nan 0.000 0.418 216 T N -2.180 112.285 114.554 -0.147 0.000 2.896 216 T HA 0.568 4.919 4.350 0.001 0.000 0.297 216 T C -1.200 173.419 174.700 -0.135 0.000 1.108 216 T CA -0.785 61.279 62.100 -0.061 0.000 1.004 216 T CB 1.665 70.527 68.868 -0.011 0.000 1.159 216 T HN 0.363 nan 8.240 nan 0.000 0.499 217 W N 0.829 122.160 121.300 0.050 0.000 2.606 217 W HA 0.599 5.259 4.660 0.001 0.000 0.332 217 W C -0.011 176.564 176.519 0.093 0.000 1.052 217 W CA -0.532 56.863 57.345 0.084 0.000 1.223 217 W CB 1.925 31.440 29.460 0.092 0.000 1.383 217 W HN 0.653 nan 8.180 nan 0.000 0.524 218 Q N 2.226 122.275 119.800 0.414 0.000 2.397 218 Q HA 0.413 4.754 4.340 0.001 0.000 0.275 218 Q C 0.517 176.666 176.000 0.248 0.000 1.090 218 Q CA -0.970 54.989 55.803 0.259 0.000 0.809 218 Q CB 3.323 32.144 28.738 0.138 0.000 1.362 218 Q HN 0.562 nan 8.270 nan 0.000 0.431 219 R N 0.885 121.441 120.500 0.094 0.000 2.102 219 R HA 0.156 4.496 4.340 0.001 0.000 0.208 219 R C -0.193 176.042 176.300 -0.109 0.000 1.131 219 R CA 0.855 56.868 56.100 -0.146 0.000 1.054 219 R CB 0.571 30.735 30.300 -0.225 0.000 0.954 219 R HN 0.576 nan 8.270 nan 0.000 0.465 220 N N -0.860 117.816 118.700 -0.040 0.000 2.700 220 N HA 0.217 4.958 4.740 0.001 0.000 0.242 220 N C -0.960 174.548 175.510 -0.003 0.000 1.541 220 N CA 0.576 53.609 53.050 -0.029 0.000 0.764 220 N CB 1.814 40.277 38.487 -0.040 0.000 1.319 220 N HN 0.429 nan 8.380 nan 0.000 0.518 221 G N 0.247 109.054 108.800 0.013 0.000 2.175 221 G HA2 -0.287 3.674 3.960 0.001 0.000 0.265 221 G HA3 -0.287 3.674 3.960 0.001 0.000 0.265 221 G C -0.342 174.573 174.900 0.025 0.000 0.979 221 G CA 0.190 45.301 45.100 0.018 0.000 0.663 221 G HN 0.418 nan 8.290 nan 0.000 0.533 222 E N 0.687 120.906 120.200 0.032 0.000 2.145 222 E HA 0.357 4.707 4.350 0.001 0.000 0.270 222 E C -0.865 175.778 176.600 0.071 0.000 0.906 222 E CA -0.748 55.676 56.400 0.040 0.000 0.761 222 E CB 1.544 31.262 29.700 0.029 0.000 1.116 222 E HN 0.330 nan 8.360 nan 0.000 0.408 223 D N 2.279 122.721 120.400 0.070 0.000 2.390 223 D HA -0.032 4.608 4.640 0.001 0.000 0.249 223 D C 0.384 176.751 176.300 0.112 0.000 1.144 223 D CA 0.181 54.237 54.000 0.092 0.000 0.880 223 D CB 0.753 41.592 40.800 0.065 0.000 1.182 223 D HN 0.127 nan 8.370 nan 0.000 0.451 224 Q N 2.189 122.088 119.800 0.164 0.000 2.204 224 Q HA 0.019 4.360 4.340 0.001 0.000 0.209 224 Q C 1.447 177.520 176.000 0.122 0.000 0.861 224 Q CA 0.115 56.010 55.803 0.154 0.000 0.971 224 Q CB 0.248 29.110 28.738 0.207 0.000 1.095 224 Q HN 0.727 nan 8.270 nan 0.000 0.486 225 T N -1.885 112.732 114.554 0.106 0.000 2.897 225 T HA -0.155 4.195 4.350 0.001 0.000 0.271 225 T C 1.553 176.284 174.700 0.052 0.000 1.084 225 T CA 0.883 63.032 62.100 0.083 0.000 1.123 225 T CB 0.128 69.032 68.868 0.060 0.000 0.865 225 T HN 0.049 nan 8.240 nan 0.000 0.496 226 Q N 0.940 120.766 119.800 0.043 0.000 2.297 226 Q HA -0.005 4.335 4.340 0.001 0.000 0.204 226 Q C 1.064 177.075 176.000 0.018 0.000 0.962 226 Q CA 1.084 56.903 55.803 0.026 0.000 0.879 226 Q CB -0.116 28.636 28.738 0.023 0.000 0.947 226 Q HN 0.635 nan 8.270 nan 0.000 0.462 227 D N -0.364 120.047 120.400 0.018 0.000 2.407 227 D HA 0.079 4.719 4.640 0.001 0.000 0.208 227 D C 0.728 177.014 176.300 -0.024 0.000 1.083 227 D CA 0.095 54.089 54.000 -0.010 0.000 0.844 227 D CB 0.269 41.053 40.800 -0.027 0.000 0.967 227 D HN 0.316 nan 8.370 nan 0.000 0.506 228 M N -0.175 119.432 119.600 0.011 0.000 2.274 228 M HA 0.360 4.841 4.480 0.001 0.000 0.344 228 M C 0.003 176.329 176.300 0.045 0.000 1.161 228 M CA -0.402 54.918 55.300 0.032 0.000 1.126 228 M CB 1.681 34.370 32.600 0.147 0.000 1.522 228 M HN -0.311 nan 8.290 nan 0.000 0.461 229 E N 2.865 123.108 120.200 0.071 0.000 2.115 229 E HA 0.364 4.714 4.350 0.001 0.000 0.282 229 E C -1.942 174.671 176.600 0.022 0.000 0.987 229 E CA -0.735 55.700 56.400 0.058 0.000 0.797 229 E CB 1.218 30.995 29.700 0.128 0.000 1.086 229 E HN 0.742 nan 8.360 nan 0.000 0.397 230 L N 7.035 128.209 121.223 -0.082 0.000 2.276 230 L HA 0.262 4.603 4.340 0.001 0.000 0.286 230 L C -0.648 176.012 176.870 -0.351 0.000 1.024 230 L CA -0.723 54.013 54.840 -0.174 0.000 0.826 230 L CB 1.186 43.195 42.059 -0.082 0.000 1.211 230 L HN 0.400 nan 8.230 nan 0.000 0.422 231 V N 1.754 121.258 119.914 -0.683 0.000 3.003 231 V HA 0.499 4.620 4.120 0.001 0.000 0.305 231 V C 0.348 176.208 176.094 -0.389 0.000 1.078 231 V CA -0.823 61.072 62.300 -0.675 0.000 1.083 231 V CB 0.696 31.839 31.823 -1.133 0.000 1.039 231 V HN 0.741 nan 8.190 nan 0.000 0.481 232 E N 1.539 121.583 120.200 -0.259 0.000 2.392 232 E HA 0.265 4.615 4.350 0.001 0.000 0.264 232 E C 0.357 176.890 176.600 -0.113 0.000 1.024 232 E CA 0.188 56.499 56.400 -0.148 0.000 0.903 232 E CB 0.206 29.846 29.700 -0.100 0.000 0.963 232 E HN 0.870 nan 8.360 nan 0.000 0.432 233 T N 3.878 118.406 114.554 -0.044 0.000 2.928 233 T HA 0.148 4.499 4.350 0.001 0.000 0.305 233 T C 0.246 174.997 174.700 0.086 0.000 1.035 233 T CA 0.092 62.225 62.100 0.054 0.000 1.145 233 T CB 0.071 68.987 68.868 0.080 0.000 0.963 233 T HN 0.415 nan 8.240 nan 0.000 0.545 234 R N 2.887 123.477 120.500 0.149 0.000 2.854 234 R HA 0.613 4.954 4.340 0.001 0.000 0.271 234 R C -3.270 173.147 176.300 0.195 0.000 0.994 234 R CA -2.493 53.696 56.100 0.149 0.000 0.945 234 R CB 1.358 31.718 30.300 0.100 0.000 1.194 234 R HN 0.273 nan 8.270 nan 0.000 0.476 235 P HA 0.028 nan 4.420 nan 0.000 0.279 235 P C 0.458 177.695 177.300 -0.104 0.000 1.239 235 P CA -0.354 62.699 63.100 -0.078 0.000 0.789 235 P CB 1.637 33.302 31.700 -0.058 0.000 0.933 236 S N 1.922 117.495 115.700 -0.211 0.000 2.423 236 S HA 0.036 4.506 4.470 0.001 0.000 0.231 236 S C 1.589 176.131 174.600 -0.096 0.000 1.014 236 S CA 1.137 59.262 58.200 -0.125 0.000 0.965 236 S CB -1.282 61.824 63.200 -0.158 0.000 0.785 236 S HN 0.768 nan 8.310 nan 0.000 0.495 237 G N 1.866 110.589 108.800 -0.127 0.000 2.195 237 G HA2 -0.226 3.734 3.960 0.001 0.000 0.224 237 G HA3 -0.226 3.734 3.960 0.001 0.000 0.224 237 G C 0.233 175.072 174.900 -0.101 0.000 0.990 237 G CA 0.448 45.493 45.100 -0.092 0.000 0.639 237 G HN 0.798 nan 8.290 nan 0.000 0.514 238 D N -0.870 119.454 120.400 -0.127 0.000 2.599 238 D HA 0.471 5.111 4.640 0.001 0.000 0.249 238 D C 1.444 177.662 176.300 -0.135 0.000 1.313 238 D CA 0.471 54.405 54.000 -0.109 0.000 0.815 238 D CB -0.178 40.574 40.800 -0.080 0.000 1.077 238 D HN 1.560 nan 8.370 nan 0.000 0.492 239 G N -0.121 108.559 108.800 -0.200 0.000 2.184 239 G HA2 -0.222 3.739 3.960 0.001 0.000 0.206 239 G HA3 -0.222 3.739 3.960 0.001 0.000 0.206 239 G C -0.083 174.639 174.900 -0.296 0.000 0.995 239 G CA -0.347 44.624 45.100 -0.215 0.000 0.651 239 G HN 0.384 nan 8.290 nan 0.000 0.511 240 N N -0.694 117.764 118.700 -0.403 0.000 2.815 240 N HA 0.853 5.594 4.740 0.001 0.000 0.315 240 N C -0.744 174.206 175.510 -0.934 0.000 1.320 240 N CA -0.266 52.526 53.050 -0.431 0.000 0.846 240 N CB 0.979 39.358 38.487 -0.180 0.000 1.344 240 N HN 0.056 nan 8.380 nan 0.000 0.593 241 F N -0.065 119.632 119.950 -0.422 0.000 2.631 241 F HA 0.491 5.019 4.527 0.001 0.000 0.328 241 F C -0.035 175.236 175.800 -0.881 0.000 1.067 241 F CA -0.592 57.007 58.000 -0.669 0.000 0.969 241 F CB 1.698 40.202 39.000 -0.828 0.000 1.332 241 F HN 0.048 nan 8.300 nan 0.000 0.490 242 Q N 1.107 120.779 119.800 -0.212 0.000 2.377 242 Q HA 0.564 4.905 4.340 0.001 0.000 0.279 242 Q C -1.516 174.714 176.000 0.384 0.000 1.049 242 Q CA -1.230 54.686 55.803 0.189 0.000 0.825 242 Q CB 3.811 32.700 28.738 0.251 0.000 1.401 242 Q HN 0.554 nan 8.270 nan 0.000 0.404 243 K N 1.615 122.323 120.400 0.514 0.000 2.597 243 K HA 0.559 4.880 4.320 0.001 0.000 0.282 243 K C -1.997 174.724 176.600 0.202 0.000 0.975 243 K CA -0.610 55.823 56.287 0.244 0.000 0.867 243 K CB 1.927 34.575 32.500 0.248 0.000 1.465 243 K HN 0.726 nan 8.250 nan 0.000 0.417 244 W N 0.681 121.898 121.300 -0.137 0.000 3.118 244 W HA 0.797 5.458 4.660 0.001 0.000 0.328 244 W C -2.022 174.378 176.519 -0.199 0.000 1.239 244 W CA -1.084 56.066 57.345 -0.325 0.000 1.176 244 W CB 1.305 30.212 29.460 -0.921 0.000 1.433 244 W HN 0.687 nan 8.180 nan 0.000 0.562 245 A N 1.573 124.597 122.820 0.341 0.000 2.359 245 A HA 0.850 5.171 4.320 0.001 0.000 0.303 245 A C -1.236 176.734 177.584 0.643 0.000 1.066 245 A CA -0.487 51.788 52.037 0.397 0.000 0.730 245 A CB 1.157 20.308 19.000 0.251 0.000 1.211 245 A HN 1.261 nan 8.150 nan 0.000 0.439 246 A N 2.248 125.368 122.820 0.501 0.000 2.401 246 A HA 0.882 5.203 4.320 0.001 0.000 0.310 246 A C -0.658 176.880 177.584 -0.077 0.000 1.075 246 A CA -0.523 51.628 52.037 0.190 0.000 0.746 246 A CB 1.020 20.055 19.000 0.058 0.000 1.277 246 A HN 2.047 nan 8.150 nan 0.000 0.425 247 L N -0.174 120.807 121.223 -0.404 0.000 2.465 247 L HA 0.882 5.223 4.340 0.001 0.000 0.257 247 L C -1.414 175.177 176.870 -0.465 0.000 0.988 247 L CA -1.089 53.471 54.840 -0.468 0.000 0.827 247 L CB 1.819 43.475 42.059 -0.670 0.000 1.397 247 L HN 0.345 nan 8.230 nan 0.000 0.410 248 V N 2.940 122.651 119.914 -0.337 0.000 2.465 248 V HA 0.628 4.749 4.120 0.001 0.000 0.279 248 V C 0.328 176.204 176.094 -0.364 0.000 1.045 248 V CA -0.126 62.001 62.300 -0.288 0.000 0.938 248 V CB 1.293 33.012 31.823 -0.173 0.000 0.986 248 V HN 0.689 nan 8.190 nan 0.000 0.467 249 V N 3.379 123.066 119.914 -0.379 0.000 3.102 249 V HA 0.776 4.896 4.120 0.001 0.000 0.312 249 V C -2.988 173.001 176.094 -0.176 0.000 1.135 249 V CA -2.917 59.149 62.300 -0.391 0.000 1.022 249 V CB 2.337 33.706 31.823 -0.757 0.000 1.056 249 V HN 0.644 nan 8.190 nan 0.000 0.436 250 P HA 0.254 nan 4.420 nan 0.000 0.276 250 P C -0.140 177.156 177.300 -0.007 0.000 1.230 250 P CA 0.259 63.356 63.100 -0.004 0.000 0.776 250 P CB 0.869 32.597 31.700 0.046 0.000 0.888 251 S N 2.654 118.344 115.700 -0.016 0.000 2.552 251 S HA 0.297 4.767 4.470 0.001 0.000 0.289 251 S C 1.520 176.128 174.600 0.014 0.000 1.304 251 S CA 1.219 59.400 58.200 -0.031 0.000 1.063 251 S CB -1.161 62.007 63.200 -0.053 0.000 0.848 251 S HN 0.884 nan 8.310 nan 0.000 0.499 252 G N 3.830 112.645 108.800 0.025 0.000 2.176 252 G HA2 -0.204 3.757 3.960 0.001 0.000 0.253 252 G HA3 -0.204 3.757 3.960 0.001 0.000 0.253 252 G C 0.269 175.224 174.900 0.092 0.000 0.979 252 G CA 0.480 45.617 45.100 0.061 0.000 0.641 252 G HN 0.715 nan 8.290 nan 0.000 0.530 253 E N -0.160 120.107 120.200 0.111 0.000 2.558 253 E HA 0.246 4.597 4.350 0.001 0.000 0.205 253 E C 1.489 178.251 176.600 0.270 0.000 1.006 253 E CA -0.027 56.476 56.400 0.170 0.000 0.961 253 E CB 0.238 30.058 29.700 0.201 0.000 1.044 253 E HN 0.513 nan 8.360 nan 0.000 0.465 254 E N 0.908 121.242 120.200 0.224 0.000 2.171 254 E HA -0.201 4.149 4.350 0.001 0.000 0.197 254 E C 1.622 178.449 176.600 0.378 0.000 0.997 254 E CA 1.047 57.616 56.400 0.281 0.000 0.810 254 E CB 0.108 29.970 29.700 0.271 0.000 0.738 254 E HN 0.113 nan 8.360 nan 0.000 0.467 255 Q N -0.243 119.727 119.800 0.284 0.000 2.451 255 Q HA 0.068 4.409 4.340 0.001 0.000 0.206 255 Q C 1.437 177.527 176.000 0.151 0.000 0.947 255 Q CA 0.332 56.270 55.803 0.224 0.000 0.937 255 Q CB 0.335 29.169 28.738 0.158 0.000 1.025 255 Q HN 0.227 nan 8.270 nan 0.000 0.511 256 R N -0.326 120.233 120.500 0.099 0.000 2.276 256 R HA 0.014 4.355 4.340 0.001 0.000 0.203 256 R C -0.008 176.144 176.300 -0.247 0.000 1.017 256 R CA 0.392 56.413 56.100 -0.133 0.000 1.010 256 R CB 0.141 30.236 30.300 -0.342 0.000 0.900 256 R HN 0.217 nan 8.270 nan 0.000 0.469 257 Y N 0.207 120.611 120.300 0.173 0.000 2.352 257 Y HA 0.220 4.771 4.550 0.001 0.000 0.339 257 Y C 0.584 176.742 175.900 0.430 0.000 0.992 257 Y CA -0.814 57.451 58.100 0.275 0.000 1.100 257 Y CB 1.868 40.431 38.460 0.171 0.000 1.192 257 Y HN -0.145 nan 8.280 nan 0.000 0.458 258 T N -0.757 114.122 114.554 0.541 0.000 2.863 258 T HA 0.498 4.849 4.350 0.001 0.000 0.285 258 T C -0.930 173.786 174.700 0.028 0.000 1.009 258 T CA -0.823 61.450 62.100 0.288 0.000 0.989 258 T CB 1.303 70.252 68.868 0.135 0.000 1.004 258 T HN 0.764 nan 8.240 nan 0.000 0.455 259 c N 3.336 121.703 118.600 -0.390 0.000 2.329 259 c HA 0.733 5.304 4.570 0.001 0.000 0.329 259 c C 0.259 174.137 174.090 -0.352 0.000 1.275 259 c CA -0.700 55.147 56.329 -0.803 0.000 1.726 259 c CB -0.020 41.866 42.510 -1.039 0.000 2.291 259 c HN 1.073 nan 8.230 nan 0.000 0.514 260 R N 4.678 125.004 120.500 -0.290 0.000 2.343 260 R HA 0.684 5.025 4.340 0.001 0.000 0.320 260 R C -1.505 174.698 176.300 -0.160 0.000 0.956 260 R CA -0.333 55.671 56.100 -0.160 0.000 0.836 260 R CB 1.220 31.461 30.300 -0.098 0.000 1.151 260 R HN 0.689 nan 8.270 nan 0.000 0.450 261 V N 4.879 124.719 119.914 -0.123 0.000 2.417 261 V HA 0.348 4.468 4.120 0.001 0.000 0.291 261 V C -0.473 175.575 176.094 -0.076 0.000 1.024 261 V CA -0.791 61.440 62.300 -0.115 0.000 0.861 261 V CB 1.616 33.374 31.823 -0.108 0.000 0.985 261 V HN 0.771 nan 8.190 nan 0.000 0.436 262 Q N 3.202 122.958 119.800 -0.074 0.000 2.340 262 Q HA 0.732 5.072 4.340 0.001 0.000 0.268 262 Q C -1.159 174.833 176.000 -0.012 0.000 1.031 262 Q CA -0.691 55.087 55.803 -0.042 0.000 0.804 262 Q CB 2.795 31.501 28.738 -0.053 0.000 1.286 262 Q HN 0.900 nan 8.270 nan 0.000 0.448 263 H N -0.292 118.713 119.070 -0.108 0.000 3.068 263 H HA 0.058 4.615 4.556 0.001 0.000 0.342 263 H C -0.135 175.161 175.328 -0.053 0.000 1.284 263 H CA -0.388 55.593 56.048 -0.111 0.000 1.181 263 H CB 1.652 31.320 29.762 -0.157 0.000 1.898 263 H HN 0.735 nan 8.280 nan 0.000 0.540 264 E N 2.159 121.996 120.200 -0.605 0.000 2.153 264 E HA -0.094 4.256 4.350 0.001 0.000 0.194 264 E C 1.387 177.945 176.600 -0.069 0.000 0.988 264 E CA 1.289 57.505 56.400 -0.306 0.000 0.811 264 E CB -0.287 29.195 29.700 -0.362 0.000 0.746 264 E HN 0.795 nan 8.360 nan 0.000 0.466 265 G N 0.628 109.525 108.800 0.162 0.000 2.848 265 G HA2 0.038 3.999 3.960 0.001 0.000 0.208 265 G HA3 0.038 3.999 3.960 0.001 0.000 0.208 265 G C 0.553 175.556 174.900 0.173 0.000 1.152 265 G CA -0.171 45.081 45.100 0.253 0.000 0.789 265 G HN 0.067 nan 8.290 nan 0.000 0.531 266 L N 0.511 121.819 121.223 0.142 0.000 2.289 266 L HA 0.268 4.608 4.340 0.001 0.000 0.285 266 L C 1.310 178.206 176.870 0.042 0.000 1.049 266 L CA -0.951 53.937 54.840 0.081 0.000 0.804 266 L CB 1.854 43.954 42.059 0.068 0.000 1.195 266 L HN -0.042 nan 8.230 nan 0.000 0.428 267 Q N 1.531 121.352 119.800 0.034 0.000 2.084 267 Q HA -0.030 4.311 4.340 0.001 0.000 0.202 267 Q C -0.159 175.847 176.000 0.010 0.000 0.978 267 Q CA 1.344 57.159 55.803 0.019 0.000 0.844 267 Q CB 0.149 28.898 28.738 0.019 0.000 0.898 267 Q HN 0.638 nan 8.270 nan 0.000 0.426 268 E N -0.654 119.552 120.200 0.010 0.000 2.393 268 E HA 0.371 4.722 4.350 0.001 0.000 0.273 268 E C -2.633 173.967 176.600 0.001 0.000 0.918 268 E CA -2.181 54.221 56.400 0.003 0.000 0.773 268 E CB 1.857 31.558 29.700 0.002 0.000 1.275 268 E HN -0.126 nan 8.360 nan 0.000 0.451 269 P HA -0.010 nan 4.420 nan 0.000 0.266 269 P C -0.789 176.502 177.300 -0.015 0.000 1.195 269 P CA 0.224 63.315 63.100 -0.015 0.000 0.768 269 P CB 0.409 32.095 31.700 -0.024 0.000 0.838 270 L N 2.451 123.661 121.223 -0.021 0.000 2.395 270 L HA 0.376 4.717 4.340 0.001 0.000 0.269 270 L C 0.722 177.571 176.870 -0.035 0.000 1.133 270 L CA 0.064 54.893 54.840 -0.019 0.000 0.812 270 L CB 0.592 42.642 42.059 -0.015 0.000 1.125 270 L HN 0.443 nan 8.230 nan 0.000 0.452 271 T N 1.422 115.962 114.554 -0.024 0.000 2.840 271 T HA 0.733 5.083 4.350 0.001 0.000 0.287 271 T C -0.686 174.005 174.700 -0.014 0.000 0.991 271 T CA -0.736 61.347 62.100 -0.029 0.000 0.964 271 T CB 1.057 69.918 68.868 -0.011 0.000 0.954 271 T HN 0.313 nan 8.240 nan 0.000 0.438 272 L N 2.222 123.428 121.223 -0.028 0.000 2.371 272 L HA 0.772 5.113 4.340 0.001 0.000 0.262 272 L C 0.165 177.075 176.870 0.067 0.000 1.006 272 L CA -1.220 53.629 54.840 0.015 0.000 0.818 272 L CB 2.474 44.537 42.059 0.007 0.000 1.354 272 L HN 0.510 nan 8.230 nan 0.000 0.415 273 R N -0.143 120.433 120.500 0.127 0.000 2.837 273 R HA 0.301 4.642 4.340 0.001 0.000 0.271 273 R C -1.625 174.833 176.300 0.263 0.000 0.993 273 R CA -0.860 55.381 56.100 0.235 0.000 0.931 273 R CB 2.322 32.737 30.300 0.191 0.000 1.206 273 R HN 0.575 nan 8.270 nan 0.000 0.474 274 W N 2.552 123.978 121.300 0.209 0.000 2.251 274 W HA 0.048 4.708 4.660 0.001 0.000 0.327 274 W C -0.300 176.289 176.519 0.116 0.000 1.361 274 W CA 0.286 57.731 57.345 0.166 0.000 1.234 274 W CB 0.394 29.943 29.460 0.147 0.000 1.212 274 W HN 0.449 nan 8.180 nan 0.000 0.557 275 E N 7.839 127.493 120.200 -0.910 0.000 2.185 275 E HA 0.354 4.704 4.350 0.001 0.000 0.261 275 E C -2.273 173.568 176.600 -1.266 0.000 0.879 275 E CA -2.481 53.399 56.400 -0.867 0.000 0.756 275 E CB 0.939 30.423 29.700 -0.360 0.000 1.152 275 E HN 0.125 nan 8.360 nan 0.000 0.416 276 P HA 0.018 nan 4.420 nan 0.000 0.261 276 P C 0.136 177.237 177.300 -0.331 0.000 1.158 276 P CA 1.393 64.051 63.100 -0.738 0.000 0.758 276 P CB 0.425 31.880 31.700 -0.408 0.000 0.763 277 G N 0.000 108.721 108.800 -0.131 0.000 5.446 277 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 277 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 277 G CA 0.000 45.064 45.100 -0.060 0.000 0.502 277 G HN 0.000 nan 8.290 nan 0.000 0.925