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 2uwe_1_H DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGAcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.764 174.900 -0.226 0.000 0.946 1 G CA 0.000 45.046 45.100 -0.090 0.000 0.502 2 S N 0.092 115.634 115.700 -0.262 0.000 2.592 2 S HA 0.689 5.159 4.470 -0.001 0.000 0.271 2 S C -0.374 173.925 174.600 -0.502 0.000 1.326 2 S CA -0.202 57.854 58.200 -0.239 0.000 1.024 2 S CB 0.881 64.010 63.200 -0.119 0.000 0.921 2 S HN 0.702 nan 8.310 nan 0.000 0.527 3 H N 0.092 119.148 119.070 -0.023 0.000 2.907 3 H HA 0.726 5.282 4.556 -0.001 0.000 0.361 3 H C -0.500 174.803 175.328 -0.042 0.000 1.194 3 H CA -0.623 55.389 56.048 -0.060 0.000 1.152 3 H CB 1.963 31.628 29.762 -0.161 0.000 1.867 3 H HN 0.895 nan 8.280 nan 0.000 0.561 4 S N 0.712 116.487 115.700 0.124 0.000 2.588 4 S HA 0.619 5.088 4.470 -0.001 0.000 0.275 4 S C -0.759 173.909 174.600 0.114 0.000 1.130 4 S CA -0.960 57.300 58.200 0.100 0.000 0.855 4 S CB 2.727 65.977 63.200 0.083 0.000 1.116 4 S HN 0.602 nan 8.310 nan 0.000 0.472 5 M N 2.256 121.932 119.600 0.127 0.000 2.326 5 M HA 0.627 5.106 4.480 -0.001 0.000 0.306 5 M C -1.579 174.780 176.300 0.100 0.000 1.054 5 M CA -0.386 55.001 55.300 0.144 0.000 0.922 5 M CB 1.484 34.197 32.600 0.189 0.000 1.632 5 M HN 0.773 nan 8.290 nan 0.000 0.436 6 R N 3.555 124.047 120.500 -0.014 0.000 2.673 6 R HA 0.467 4.806 4.340 -0.001 0.000 0.281 6 R C -2.079 173.899 176.300 -0.537 0.000 0.991 6 R CA -0.596 55.345 56.100 -0.265 0.000 0.896 6 R CB 1.894 31.934 30.300 -0.433 0.000 1.201 6 R HN 0.690 nan 8.270 nan 0.000 0.457 7 Y N 1.409 121.369 120.300 -0.566 0.000 2.364 7 Y HA 0.489 5.038 4.550 -0.001 0.000 0.340 7 Y C -0.314 174.836 175.900 -1.249 0.000 0.975 7 Y CA -0.572 57.058 58.100 -0.784 0.000 1.089 7 Y CB 1.532 39.538 38.460 -0.756 0.000 1.192 7 Y HN 0.379 nan 8.280 nan 0.000 0.454 8 F N 3.774 123.327 119.950 -0.662 0.000 2.467 8 F HA 0.586 5.112 4.527 -0.001 0.000 0.336 8 F C -1.133 174.193 175.800 -0.789 0.000 1.123 8 F CA -0.996 56.665 58.000 -0.565 0.000 0.964 8 F CB 1.089 39.937 39.000 -0.254 0.000 1.136 8 F HN 0.205 nan 8.300 nan 0.000 0.447 9 F N 0.845 120.819 119.950 0.039 0.000 2.507 9 F HA 0.566 5.093 4.527 -0.001 0.000 0.328 9 F C -0.142 175.605 175.800 -0.090 0.000 1.136 9 F CA -0.940 56.986 58.000 -0.123 0.000 0.930 9 F CB 2.081 41.012 39.000 -0.115 0.000 1.166 9 F HN 0.229 nan 8.300 nan 0.000 0.436 10 T N 1.368 115.897 114.554 -0.042 0.000 2.792 10 T HA 0.478 4.827 4.350 -0.001 0.000 0.280 10 T C -0.675 174.064 174.700 0.066 0.000 0.990 10 T CA -0.783 61.334 62.100 0.028 0.000 0.960 10 T CB 1.624 70.485 68.868 -0.012 0.000 0.939 10 T HN 0.490 nan 8.240 nan 0.000 0.439 11 S N 2.413 118.245 115.700 0.220 0.000 2.552 11 S HA 0.642 5.111 4.470 -0.001 0.000 0.314 11 S C -0.780 173.957 174.600 0.228 0.000 1.099 11 S CA -0.561 57.822 58.200 0.305 0.000 1.070 11 S CB 0.520 63.981 63.200 0.435 0.000 0.998 11 S HN 0.499 nan 8.310 nan 0.000 0.474 12 V N 5.025 125.047 119.914 0.181 0.000 2.407 12 V HA 0.466 4.585 4.120 -0.001 0.000 0.291 12 V C 0.284 176.460 176.094 0.136 0.000 1.018 12 V CA -0.911 61.471 62.300 0.138 0.000 0.842 12 V CB 1.566 33.438 31.823 0.082 0.000 0.996 12 V HN 0.972 nan 8.190 nan 0.000 0.426 13 S N 5.635 121.425 115.700 0.150 0.000 2.562 13 S HA 0.470 4.939 4.470 -0.001 0.000 0.281 13 S C -0.083 174.576 174.600 0.098 0.000 1.333 13 S CA -0.516 57.765 58.200 0.136 0.000 1.052 13 S CB 0.499 63.803 63.200 0.173 0.000 0.884 13 S HN 0.705 nan 8.310 nan 0.000 0.506 14 R N 3.113 123.662 120.500 0.081 0.000 2.412 14 R HA 0.299 4.638 4.340 -0.001 0.000 0.304 14 R C -2.145 174.186 176.300 0.052 0.000 1.066 14 R CA -1.957 54.177 56.100 0.058 0.000 0.923 14 R CB 1.234 31.563 30.300 0.049 0.000 1.156 14 R HN 0.461 nan 8.270 nan 0.000 0.513 15 P HA -0.225 nan 4.420 nan 0.000 0.217 15 P C 1.282 178.602 177.300 0.034 0.000 1.162 15 P CA 1.574 64.701 63.100 0.045 0.000 0.901 15 P CB 0.275 31.997 31.700 0.037 0.000 0.793 16 G N -1.550 107.266 108.800 0.027 0.000 2.551 16 G HA2 -0.069 3.890 3.960 -0.001 0.000 0.216 16 G HA3 -0.069 3.890 3.960 -0.001 0.000 0.216 16 G C 0.873 175.786 174.900 0.021 0.000 1.137 16 G CA 0.080 45.193 45.100 0.021 0.000 0.798 16 G HN 0.145 nan 8.290 nan 0.000 0.536 17 R N -0.432 120.083 120.500 0.026 0.000 2.541 17 R HA 0.357 4.696 4.340 -0.001 0.000 0.263 17 R C 1.617 177.933 176.300 0.028 0.000 1.112 17 R CA 0.132 56.248 56.100 0.025 0.000 1.170 17 R CB 0.267 30.584 30.300 0.029 0.000 1.167 17 R HN 0.051 nan 8.270 nan 0.000 0.582 18 G N -0.081 108.735 108.800 0.026 0.000 2.453 18 G HA2 -0.100 3.860 3.960 -0.001 0.000 0.215 18 G HA3 -0.100 3.860 3.960 -0.001 0.000 0.215 18 G C 0.048 174.967 174.900 0.032 0.000 1.147 18 G CA 0.245 45.360 45.100 0.025 0.000 0.802 18 G HN 0.635 nan 8.290 nan 0.000 0.535 19 E N 0.276 120.500 120.200 0.040 0.000 2.312 19 E HA 0.574 4.923 4.350 -0.001 0.000 0.267 19 E C -3.092 173.549 176.600 0.068 0.000 0.894 19 E CA -2.488 53.944 56.400 0.053 0.000 0.773 19 E CB 2.363 32.096 29.700 0.055 0.000 1.241 19 E HN -0.087 nan 8.360 nan 0.000 0.432 20 P HA 0.199 nan 4.420 nan 0.000 0.276 20 P C -0.986 176.393 177.300 0.132 0.000 1.261 20 P CA -0.804 62.364 63.100 0.113 0.000 0.800 20 P CB 0.502 32.286 31.700 0.142 0.000 1.066 21 R N 0.767 121.346 120.500 0.131 0.000 2.254 21 R HA 0.472 4.811 4.340 -0.001 0.000 0.318 21 R C -1.544 174.883 176.300 0.212 0.000 1.031 21 R CA -0.250 55.928 56.100 0.129 0.000 0.905 21 R CB -0.745 29.595 30.300 0.067 0.000 1.050 21 R HN 0.398 nan 8.270 nan 0.000 0.456 22 F N 6.145 126.138 119.950 0.072 0.000 2.467 22 F HA 0.577 5.104 4.527 -0.001 0.000 0.336 22 F C -1.204 174.655 175.800 0.099 0.000 1.123 22 F CA -1.024 57.043 58.000 0.111 0.000 0.964 22 F CB 0.967 40.072 39.000 0.176 0.000 1.136 22 F HN 0.436 nan 8.300 nan 0.000 0.447 23 I N 5.928 126.124 120.570 -0.623 0.000 2.466 23 I HA 0.645 4.815 4.170 -0.001 0.000 0.289 23 I C -0.758 174.958 176.117 -0.669 0.000 1.026 23 I CA -0.846 60.152 61.300 -0.502 0.000 1.078 23 I CB 1.872 39.732 38.000 -0.233 0.000 1.249 23 I HN 0.746 nan 8.210 nan 0.000 0.429 24 A N 6.461 129.032 122.820 -0.414 0.000 2.331 24 A HA 0.892 5.211 4.320 -0.001 0.000 0.320 24 A C -0.660 176.861 177.584 -0.105 0.000 1.138 24 A CA -0.578 51.334 52.037 -0.208 0.000 0.790 24 A CB 1.458 20.547 19.000 0.149 0.000 1.206 24 A HN 0.612 nan 8.150 nan 0.000 0.470 25 V N -0.176 119.658 119.914 -0.133 0.000 2.876 25 V HA 0.986 5.106 4.120 -0.001 0.000 0.312 25 V C 0.078 176.148 176.094 -0.040 0.000 1.085 25 V CA -0.177 62.084 62.300 -0.065 0.000 0.945 25 V CB 1.522 33.354 31.823 0.015 0.000 1.017 25 V HN 1.405 nan 8.190 nan 0.000 0.428 26 G N 1.841 110.492 108.800 -0.248 0.000 2.461 26 G HA2 0.696 4.656 3.960 -0.001 0.000 0.323 26 G HA3 0.696 4.656 3.960 -0.001 0.000 0.323 26 G C -1.966 172.779 174.900 -0.258 0.000 1.229 26 G CA -0.630 44.183 45.100 -0.478 0.000 0.941 26 G HN 0.662 nan 8.290 nan 0.000 0.477 27 Y N 0.524 120.876 120.300 0.087 0.000 2.446 27 Y HA 0.506 5.056 4.550 -0.001 0.000 0.345 27 Y C -0.074 176.054 175.900 0.381 0.000 0.984 27 Y CA -0.767 57.540 58.100 0.345 0.000 1.058 27 Y CB 2.888 41.526 38.460 0.297 0.000 1.220 27 Y HN 0.344 nan 8.280 nan 0.000 0.455 28 V N 4.689 124.897 119.914 0.490 0.000 2.334 28 V HA 0.258 4.377 4.120 -0.001 0.000 0.281 28 V C -0.142 176.138 176.094 0.311 0.000 1.016 28 V CA -0.637 61.817 62.300 0.257 0.000 0.832 28 V CB 0.707 32.553 31.823 0.039 0.000 0.999 28 V HN 0.985 nan 8.190 nan 0.000 0.439 29 D N 3.351 123.905 120.400 0.256 0.000 4.072 29 D HA -0.243 4.396 4.640 -0.001 0.000 0.146 29 D C 0.638 177.120 176.300 0.304 0.000 0.777 29 D CA 2.011 56.151 54.000 0.234 0.000 1.099 29 D CB -0.332 40.614 40.800 0.243 0.000 0.497 29 D HN 0.690 nan 8.370 nan 0.000 0.483 30 D N 0.555 121.180 120.400 0.376 0.000 2.395 30 D HA 0.117 4.756 4.640 -0.001 0.000 0.213 30 D C -0.188 176.539 176.300 0.712 0.000 1.110 30 D CA 0.416 54.699 54.000 0.472 0.000 0.835 30 D CB 0.510 41.486 40.800 0.294 0.000 0.965 30 D HN 0.097 nan 8.370 nan 0.000 0.505 31 T N 1.101 116.026 114.554 0.617 0.000 2.758 31 T HA 0.177 4.526 4.350 -0.001 0.000 0.285 31 T C 0.062 174.898 174.700 0.227 0.000 0.981 31 T CA -0.509 61.854 62.100 0.438 0.000 0.965 31 T CB 2.522 71.650 68.868 0.435 0.000 0.927 31 T HN -0.078 nan 8.240 nan 0.000 0.448 32 Q N 2.475 122.165 119.800 -0.185 0.000 2.314 32 Q HA 0.297 4.637 4.340 -0.001 0.000 0.258 32 Q C -0.240 175.663 176.000 -0.162 0.000 0.954 32 Q CA -0.261 55.187 55.803 -0.592 0.000 0.890 32 Q CB 0.349 28.613 28.738 -0.791 0.000 1.210 32 Q HN 0.836 nan 8.270 nan 0.000 0.410 33 F N 2.489 122.236 119.950 -0.339 0.000 2.819 33 F HA 0.293 4.820 4.527 -0.001 0.000 0.325 33 F C -0.468 175.189 175.800 -0.238 0.000 1.041 33 F CA -0.411 57.352 58.000 -0.395 0.000 1.184 33 F CB 0.285 38.910 39.000 -0.624 0.000 1.019 33 F HN 0.166 nan 8.300 nan 0.000 0.590 34 V N 0.781 120.246 119.914 -0.749 0.000 3.007 34 V HA 0.900 5.019 4.120 -0.001 0.000 0.311 34 V C -0.948 174.993 176.094 -0.254 0.000 1.120 34 V CA -1.181 60.875 62.300 -0.407 0.000 0.980 34 V CB 1.889 33.460 31.823 -0.420 0.000 1.033 34 V HN 0.560 nan 8.190 nan 0.000 0.429 35 R N 2.090 122.540 120.500 -0.083 0.000 2.668 35 R HA 0.836 5.176 4.340 -0.001 0.000 0.272 35 R C -1.979 174.386 176.300 0.108 0.000 1.019 35 R CA -0.570 55.509 56.100 -0.035 0.000 0.894 35 R CB 1.893 32.143 30.300 -0.084 0.000 1.228 35 R HN 0.862 nan 8.270 nan 0.000 0.460 36 F N 1.567 121.492 119.950 -0.043 0.000 2.547 36 F HA 0.520 5.046 4.527 -0.001 0.000 0.316 36 F C -1.533 174.259 175.800 -0.012 0.000 1.121 36 F CA -0.785 57.224 58.000 0.015 0.000 0.911 36 F CB 2.312 41.379 39.000 0.111 0.000 1.179 36 F HN 0.751 nan 8.300 nan 0.000 0.443 37 D N 2.531 122.486 120.400 -0.741 0.000 2.593 37 D HA 0.202 4.841 4.640 -0.001 0.000 0.251 37 D C 0.542 176.391 176.300 -0.753 0.000 1.140 37 D CA -0.090 53.585 54.000 -0.542 0.000 0.855 37 D CB 2.104 42.726 40.800 -0.296 0.000 1.267 37 D HN 0.498 nan 8.370 nan 0.000 0.532 38 S N 2.432 117.903 115.700 -0.381 0.000 2.469 38 S HA -0.150 4.319 4.470 -0.001 0.000 0.238 38 S C 0.953 175.488 174.600 -0.108 0.000 0.998 38 S CA 0.863 58.977 58.200 -0.143 0.000 0.957 38 S CB 0.078 63.390 63.200 0.187 0.000 0.764 38 S HN 0.398 nan 8.310 nan 0.000 0.514 39 D N 1.733 122.059 120.400 -0.123 0.000 2.346 39 D HA 0.429 5.068 4.640 -0.001 0.000 0.206 39 D C 0.864 177.105 176.300 -0.099 0.000 1.001 39 D CA 0.580 54.533 54.000 -0.078 0.000 0.871 39 D CB 0.092 40.860 40.800 -0.054 0.000 0.943 39 D HN 0.590 nan 8.370 nan 0.000 0.518 40 A N 0.347 123.072 122.820 -0.158 0.000 2.386 40 A HA 0.501 4.820 4.320 -0.001 0.000 0.248 40 A C 1.531 179.055 177.584 -0.101 0.000 1.082 40 A CA 0.375 52.330 52.037 -0.136 0.000 0.789 40 A CB 0.591 19.485 19.000 -0.176 0.000 1.025 40 A HN 0.138 nan 8.150 nan 0.000 0.490 41 A N 1.071 123.849 122.820 -0.070 0.000 1.930 41 A HA -0.038 4.281 4.320 -0.001 0.000 0.217 41 A C 2.416 179.982 177.584 -0.030 0.000 1.175 41 A CA 2.179 54.191 52.037 -0.042 0.000 0.627 41 A CB -1.083 17.896 19.000 -0.036 0.000 0.815 41 A HN 1.695 nan 8.150 nan 0.000 0.443 42 S N -1.739 113.937 115.700 -0.039 0.000 2.382 42 S HA -0.206 4.263 4.470 -0.001 0.000 0.228 42 S C 0.949 175.571 174.600 0.036 0.000 1.027 42 S CA 1.330 59.522 58.200 -0.014 0.000 0.991 42 S CB -0.343 62.839 63.200 -0.031 0.000 0.823 42 S HN 0.530 nan 8.310 nan 0.000 0.469 43 Q N 0.335 120.162 119.800 0.046 0.000 2.475 43 Q HA -0.133 4.206 4.340 -0.001 0.000 0.280 43 Q C -0.406 175.802 176.000 0.346 0.000 1.234 43 Q CA 1.082 56.995 55.803 0.184 0.000 0.873 43 Q CB -1.605 27.217 28.738 0.140 0.000 1.256 43 Q HN 0.781 nan 8.270 nan 0.000 0.475 44 R N -0.913 119.790 120.500 0.338 0.000 2.774 44 R HA 0.554 4.894 4.340 -0.001 0.000 0.272 44 R C -0.148 176.402 176.300 0.417 0.000 1.000 44 R CA -1.259 55.029 56.100 0.312 0.000 0.906 44 R CB 0.936 31.320 30.300 0.141 0.000 1.227 44 R HN 0.102 nan 8.270 nan 0.000 0.468 45 M N 1.791 121.597 119.600 0.344 0.000 2.239 45 M HA 0.076 4.555 4.480 -0.001 0.000 0.348 45 M C -0.736 175.705 176.300 0.236 0.000 1.239 45 M CA 1.184 56.690 55.300 0.344 0.000 1.114 45 M CB 0.401 33.174 32.600 0.288 0.000 1.641 45 M HN 0.360 nan 8.290 nan 0.000 0.453 46 E N 6.341 126.624 120.200 0.138 0.000 2.212 46 E HA 0.498 4.847 4.350 -0.001 0.000 0.268 46 E C -2.520 174.049 176.600 -0.051 0.000 0.902 46 E CA -2.141 54.211 56.400 -0.082 0.000 0.779 46 E CB 1.265 30.913 29.700 -0.087 0.000 1.172 46 E HN 0.467 nan 8.360 nan 0.000 0.409 47 P HA 0.124 nan 4.420 nan 0.000 0.275 47 P C -0.213 177.021 177.300 -0.110 0.000 1.227 47 P CA -0.274 62.794 63.100 -0.054 0.000 0.781 47 P CB 0.962 32.567 31.700 -0.160 0.000 0.906 48 R N 0.755 121.178 120.500 -0.128 0.000 2.549 48 R HA 0.488 4.828 4.340 -0.001 0.000 0.344 48 R C 0.073 176.258 176.300 -0.192 0.000 0.979 48 R CA -0.251 55.754 56.100 -0.158 0.000 1.140 48 R CB 0.772 30.967 30.300 -0.174 0.000 1.377 48 R HN 0.552 nan 8.270 nan 0.000 0.541 49 A N 0.960 123.608 122.820 -0.286 0.000 2.475 49 A HA 0.639 4.958 4.320 -0.001 0.000 0.301 49 A C -2.269 175.062 177.584 -0.421 0.000 1.059 49 A CA -1.255 50.520 52.037 -0.436 0.000 0.710 49 A CB 1.947 20.417 19.000 -0.882 0.000 1.288 49 A HN -0.187 nan 8.150 nan 0.000 0.408 50 P HA -0.071 nan 4.420 nan 0.000 0.221 50 P C 1.262 178.550 177.300 -0.020 0.000 1.150 50 P CA 1.049 64.096 63.100 -0.088 0.000 0.800 50 P CB -0.009 31.700 31.700 0.014 0.000 0.787 51 W N -1.293 120.028 121.300 0.036 0.000 2.584 51 W HA 0.149 4.808 4.660 -0.001 0.000 0.264 51 W C 1.153 177.699 176.519 0.045 0.000 1.264 51 W CA -0.063 57.300 57.345 0.029 0.000 1.306 51 W CB -1.292 28.168 29.460 -0.001 0.000 1.110 51 W HN -0.132 nan 8.180 nan 0.000 0.606 52 I N 1.910 122.328 120.570 -0.253 0.000 3.059 52 I HA -0.095 4.074 4.170 -0.001 0.000 0.270 52 I C 2.225 178.471 176.117 0.215 0.000 1.238 52 I CA 1.114 62.359 61.300 -0.092 0.000 1.478 52 I CB -0.353 37.487 38.000 -0.267 0.000 1.097 52 I HN -0.092 nan 8.210 nan 0.000 0.455 53 E N 0.180 120.480 120.200 0.166 0.000 2.204 53 E HA -0.287 4.062 4.350 -0.001 0.000 0.195 53 E C 1.922 178.672 176.600 0.249 0.000 0.990 53 E CA 1.274 57.801 56.400 0.213 0.000 0.821 53 E CB -0.151 29.591 29.700 0.070 0.000 0.750 53 E HN 0.704 nan 8.360 nan 0.000 0.477 54 Q N 1.000 120.918 119.800 0.197 0.000 2.364 54 Q HA -0.053 4.286 4.340 -0.001 0.000 0.207 54 Q C 0.187 176.297 176.000 0.183 0.000 0.970 54 Q CA 0.595 56.500 55.803 0.171 0.000 0.888 54 Q CB -0.031 28.792 28.738 0.142 0.000 0.951 54 Q HN 0.061 nan 8.270 nan 0.000 0.469 55 E N 1.937 122.246 120.200 0.183 0.000 2.414 55 E HA 0.135 4.484 4.350 -0.001 0.000 0.263 55 E C 0.297 177.073 176.600 0.293 0.000 1.000 55 E CA 0.576 57.023 56.400 0.079 0.000 0.914 55 E CB 0.742 30.174 29.700 -0.446 0.000 0.948 55 E HN 0.375 nan 8.360 nan 0.000 0.444 56 G N 2.977 111.921 108.800 0.241 0.000 2.653 56 G HA2 0.134 4.093 3.960 -0.001 0.000 0.265 56 G HA3 0.134 4.093 3.960 -0.001 0.000 0.265 56 G C -1.612 173.534 174.900 0.410 0.000 1.237 56 G CA -0.863 44.413 45.100 0.293 0.000 0.946 56 G HN 0.308 nan 8.290 nan 0.000 0.522 57 P HA 0.003 nan 4.420 nan 0.000 0.223 57 P C 1.541 179.006 177.300 0.274 0.000 1.151 57 P CA 0.698 64.003 63.100 0.341 0.000 0.787 57 P CB 0.315 32.142 31.700 0.210 0.000 0.788 58 E N -1.159 119.172 120.200 0.218 0.000 2.106 58 E HA -0.197 4.152 4.350 -0.001 0.000 0.192 58 E C 1.936 178.623 176.600 0.144 0.000 0.984 58 E CA 1.076 57.575 56.400 0.164 0.000 0.806 58 E CB -0.984 28.809 29.700 0.154 0.000 0.750 58 E HN 0.372 nan 8.360 nan 0.000 0.458 59 Y N -0.044 120.270 120.300 0.023 0.000 2.114 59 Y HA -0.247 4.303 4.550 -0.001 0.000 0.284 59 Y C 2.008 177.773 175.900 -0.226 0.000 1.143 59 Y CA 1.861 59.869 58.100 -0.153 0.000 1.135 59 Y CB -0.563 37.728 38.460 -0.282 0.000 0.980 59 Y HN 0.003 nan 8.280 nan 0.000 0.499 60 W N 0.646 122.022 121.300 0.126 0.000 2.418 60 W HA -0.110 4.550 4.660 -0.001 0.000 0.292 60 W C 2.088 178.578 176.519 -0.049 0.000 1.213 60 W CA 0.907 58.262 57.345 0.017 0.000 1.283 60 W CB -0.334 29.196 29.460 0.117 0.000 1.119 60 W HN 0.051 nan 8.180 nan 0.000 0.542 61 D N -0.368 120.139 120.400 0.178 0.000 2.117 61 D HA -0.133 4.506 4.640 -0.001 0.000 0.197 61 D C 2.400 178.692 176.300 -0.013 0.000 0.987 61 D CA 1.858 55.907 54.000 0.083 0.000 0.829 61 D CB -1.112 39.737 40.800 0.082 0.000 0.961 61 D HN 0.204 nan 8.370 nan 0.000 0.460 62 G N 0.920 109.675 108.800 -0.075 0.000 2.404 62 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.215 62 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.215 62 G C 1.493 176.258 174.900 -0.225 0.000 1.174 62 G CA 0.451 45.466 45.100 -0.141 0.000 0.780 62 G HN 0.135 nan 8.290 nan 0.000 0.537 63 E N 0.579 120.570 120.200 -0.348 0.000 2.150 63 E HA -0.068 4.281 4.350 -0.001 0.000 0.193 63 E C 2.712 179.180 176.600 -0.220 0.000 0.985 63 E CA 1.194 57.378 56.400 -0.361 0.000 0.814 63 E CB -0.728 28.664 29.700 -0.514 0.000 0.752 63 E HN 0.346 nan 8.360 nan 0.000 0.466 64 T N 1.914 116.396 114.554 -0.120 0.000 2.701 64 T HA -0.151 4.198 4.350 -0.001 0.000 0.263 64 T C 1.948 176.547 174.700 -0.168 0.000 1.040 64 T CA 1.721 63.755 62.100 -0.108 0.000 1.147 64 T CB -0.174 68.703 68.868 0.015 0.000 0.865 64 T HN 0.335 nan 8.240 nan 0.000 0.426 65 R N 1.565 121.997 120.500 -0.113 0.000 2.096 65 R HA 0.025 4.364 4.340 -0.001 0.000 0.235 65 R C 2.197 178.424 176.300 -0.122 0.000 1.127 65 R CA 1.282 57.321 56.100 -0.102 0.000 0.968 65 R CB -0.278 29.985 30.300 -0.062 0.000 0.861 65 R HN 0.256 nan 8.270 nan 0.000 0.440 66 K N 0.685 121.001 120.400 -0.139 0.000 2.057 66 K HA -0.055 4.264 4.320 -0.001 0.000 0.206 66 K C 2.112 178.637 176.600 -0.125 0.000 1.050 66 K CA 1.330 57.552 56.287 -0.109 0.000 0.935 66 K CB -0.179 32.226 32.500 -0.158 0.000 0.715 66 K HN 0.051 nan 8.250 nan 0.000 0.439 67 V N 1.703 121.441 119.914 -0.294 0.000 2.548 67 V HA -0.203 3.916 4.120 -0.001 0.000 0.249 67 V C 1.748 177.601 176.094 -0.402 0.000 1.055 67 V CA 1.676 63.753 62.300 -0.371 0.000 1.065 67 V CB -0.175 31.401 31.823 -0.412 0.000 0.681 67 V HN 0.250 nan 8.190 nan 0.000 0.462 68 K N -0.179 119.968 120.400 -0.422 0.000 2.148 68 K HA -0.019 4.301 4.320 -0.001 0.000 0.204 68 K C 2.182 178.660 176.600 -0.203 0.000 1.050 68 K CA 1.234 57.321 56.287 -0.333 0.000 0.942 68 K CB -0.285 32.083 32.500 -0.220 0.000 0.724 68 K HN 0.543 nan 8.250 nan 0.000 0.446 69 A N 0.977 123.720 122.820 -0.128 0.000 1.898 69 A HA -0.158 4.161 4.320 -0.001 0.000 0.216 69 A C 1.744 179.272 177.584 -0.094 0.000 1.181 69 A CA 1.138 53.122 52.037 -0.089 0.000 0.620 69 A CB -0.666 18.300 19.000 -0.057 0.000 0.819 69 A HN 0.303 nan 8.150 nan 0.000 0.442 70 H N -0.897 118.042 119.070 -0.219 0.000 2.319 70 H HA -0.132 4.423 4.556 -0.001 0.000 0.299 70 H C 2.687 177.835 175.328 -0.300 0.000 1.092 70 H CA 1.620 57.562 56.048 -0.177 0.000 1.302 70 H CB -0.132 29.494 29.762 -0.227 0.000 1.373 70 H HN 0.576 nan 8.280 nan 0.000 0.497 71 S N 0.209 115.498 115.700 -0.685 0.000 2.365 71 S HA -0.185 4.284 4.470 -0.001 0.000 0.225 71 S C 2.116 176.460 174.600 -0.428 0.000 1.039 71 S CA 1.329 58.804 58.200 -1.207 0.000 1.033 71 S CB 0.001 62.705 63.200 -0.826 0.000 0.887 71 S HN 0.364 nan 8.310 nan 0.000 0.447 72 Q N 0.230 119.892 119.800 -0.231 0.000 2.167 72 Q HA -0.028 4.312 4.340 -0.001 0.000 0.202 72 Q C 2.368 178.316 176.000 -0.087 0.000 0.970 72 Q CA 1.604 57.337 55.803 -0.116 0.000 0.855 72 Q CB -1.210 27.473 28.738 -0.092 0.000 0.911 72 Q HN 0.594 nan 8.270 nan 0.000 0.438 73 T N 0.148 114.640 114.554 -0.103 0.000 2.737 73 T HA -0.130 4.219 4.350 -0.001 0.000 0.265 73 T C 1.480 176.109 174.700 -0.117 0.000 1.038 73 T CA 1.598 63.620 62.100 -0.130 0.000 1.144 73 T CB -0.294 68.448 68.868 -0.211 0.000 0.866 73 T HN 0.422 nan 8.240 nan 0.000 0.434 74 H N 0.424 119.456 119.070 -0.063 0.000 2.457 74 H HA 0.129 4.685 4.556 -0.001 0.000 0.294 74 H C 2.386 177.741 175.328 0.044 0.000 1.064 74 H CA 1.012 57.090 56.048 0.050 0.000 1.330 74 H CB -0.053 29.802 29.762 0.155 0.000 1.395 74 H HN 0.173 nan 8.280 nan 0.000 0.541 75 R N 0.468 121.027 120.500 0.099 0.000 2.092 75 R HA -0.091 4.249 4.340 -0.001 0.000 0.231 75 R C 1.607 177.915 176.300 0.014 0.000 1.119 75 R CA 1.138 57.275 56.100 0.061 0.000 0.970 75 R CB -0.090 30.225 30.300 0.025 0.000 0.864 75 R HN 0.183 nan 8.270 nan 0.000 0.440 76 V N 1.294 121.193 119.914 -0.026 0.000 2.453 76 V HA -0.165 3.954 4.120 -0.001 0.000 0.247 76 V C 1.465 177.502 176.094 -0.095 0.000 1.048 76 V CA 1.777 64.038 62.300 -0.064 0.000 1.049 76 V CB -0.375 31.401 31.823 -0.079 0.000 0.672 76 V HN 0.320 nan 8.190 nan 0.000 0.457 77 D N 0.418 120.768 120.400 -0.085 0.000 2.149 77 D HA -0.152 4.487 4.640 -0.001 0.000 0.198 77 D C 2.099 178.320 176.300 -0.131 0.000 0.990 77 D CA 1.179 55.104 54.000 -0.125 0.000 0.839 77 D CB -0.282 40.466 40.800 -0.086 0.000 0.948 77 D HN 0.329 nan 8.370 nan 0.000 0.460 78 L N 0.312 121.520 121.223 -0.024 0.000 2.083 78 L HA -0.087 4.252 4.340 -0.001 0.000 0.209 78 L C 2.491 179.323 176.870 -0.063 0.000 1.083 78 L CA 1.496 56.346 54.840 0.017 0.000 0.752 78 L CB -0.484 41.639 42.059 0.107 0.000 0.899 78 L HN 0.108 nan 8.230 nan 0.000 0.433 79 G N -1.442 107.305 108.800 -0.089 0.000 2.408 79 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.215 79 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.215 79 G C 1.561 176.330 174.900 -0.219 0.000 1.156 79 G CA 0.976 46.003 45.100 -0.121 0.000 0.793 79 G HN 0.282 nan 8.290 nan 0.000 0.535 80 T N 1.547 115.924 114.554 -0.294 0.000 2.708 80 T HA -0.034 4.315 4.350 -0.001 0.000 0.266 80 T C 2.391 176.681 174.700 -0.683 0.000 1.037 80 T CA 0.781 62.574 62.100 -0.511 0.000 1.146 80 T CB -0.208 68.361 68.868 -0.499 0.000 0.865 80 T HN 0.118 nan 8.240 nan 0.000 0.435 81 L N 0.339 121.263 121.223 -0.498 0.000 2.141 81 L HA 0.011 4.351 4.340 -0.001 0.000 0.209 81 L C 2.855 179.588 176.870 -0.229 0.000 1.094 81 L CA 0.997 55.565 54.840 -0.455 0.000 0.763 81 L CB -0.376 41.150 42.059 -0.888 0.000 0.908 81 L HN 0.137 nan 8.230 nan 0.000 0.437 82 R N -0.022 120.359 120.500 -0.198 0.000 2.096 82 R HA -0.133 4.207 4.340 -0.001 0.000 0.235 82 R C 2.220 178.475 176.300 -0.075 0.000 1.127 82 R CA 1.387 57.428 56.100 -0.098 0.000 0.968 82 R CB -0.367 29.862 30.300 -0.119 0.000 0.861 82 R HN 0.395 nan 8.270 nan 0.000 0.440 83 G N -0.580 108.116 108.800 -0.174 0.000 2.394 83 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.215 83 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.215 83 G C 0.908 175.750 174.900 -0.097 0.000 1.165 83 G CA 0.368 45.373 45.100 -0.159 0.000 0.784 83 G HN 0.257 nan 8.290 nan 0.000 0.535 84 Y N 0.077 120.247 120.300 -0.217 0.000 2.128 84 Y HA -0.063 4.486 4.550 -0.002 0.000 0.284 84 Y C 2.140 177.827 175.900 -0.356 0.000 1.154 84 Y CA 0.414 58.300 58.100 -0.358 0.000 1.149 84 Y CB -0.683 37.429 38.460 -0.580 0.000 0.976 84 Y HN 0.299 nan 8.280 nan 0.000 0.505 85 Y N -0.148 120.231 120.300 0.133 0.000 2.468 85 Y HA 0.140 4.689 4.550 -0.001 0.000 0.268 85 Y C 0.455 176.399 175.900 0.072 0.000 1.177 85 Y CA -0.484 57.681 58.100 0.109 0.000 1.265 85 Y CB -0.574 37.983 38.460 0.161 0.000 1.103 85 Y HN 0.082 nan 8.280 nan 0.000 0.522 86 N N 0.897 119.681 118.700 0.141 0.000 2.735 86 N HA -0.232 4.507 4.740 -0.001 0.000 0.248 86 N C -0.592 174.973 175.510 0.093 0.000 1.083 86 N CA 0.767 53.868 53.050 0.086 0.000 0.703 86 N CB -1.425 37.106 38.487 0.074 0.000 1.005 86 N HN 0.534 nan 8.380 nan 0.000 0.550 87 Q N -0.063 119.797 119.800 0.100 0.000 2.260 87 Q HA 0.453 4.792 4.340 -0.001 0.000 0.242 87 Q C 0.796 176.829 176.000 0.054 0.000 0.932 87 Q CA -0.412 55.445 55.803 0.090 0.000 0.891 87 Q CB 0.917 29.698 28.738 0.072 0.000 1.222 87 Q HN 0.424 nan 8.270 nan 0.000 0.453 88 S N 0.414 116.163 115.700 0.082 0.000 2.634 88 S HA 0.119 4.589 4.470 -0.001 0.000 0.261 88 S C 0.282 174.930 174.600 0.080 0.000 1.271 88 S CA -0.567 57.675 58.200 0.069 0.000 0.985 88 S CB 0.800 64.041 63.200 0.069 0.000 0.968 88 S HN 0.675 nan 8.310 nan 0.000 0.568 89 E N -0.292 119.947 120.200 0.065 0.000 2.481 89 E HA 0.295 4.644 4.350 -0.001 0.000 0.198 89 E C 1.686 178.334 176.600 0.081 0.000 1.027 89 E CA 0.242 56.684 56.400 0.070 0.000 0.900 89 E CB -0.012 29.713 29.700 0.041 0.000 0.993 89 E HN 0.734 nan 8.360 nan 0.000 0.482 90 A N 0.926 123.792 122.820 0.077 0.000 2.067 90 A HA 0.104 4.423 4.320 -0.001 0.000 0.219 90 A C 1.341 178.961 177.584 0.060 0.000 1.158 90 A CA 1.136 53.209 52.037 0.059 0.000 0.661 90 A CB -0.130 18.898 19.000 0.046 0.000 0.801 90 A HN 0.245 nan 8.150 nan 0.000 0.452 91 G N -1.611 107.246 108.800 0.095 0.000 2.597 91 G HA2 0.459 4.419 3.960 -0.001 0.000 0.317 91 G HA3 0.459 4.419 3.960 -0.001 0.000 0.317 91 G C -0.518 174.428 174.900 0.076 0.000 1.230 91 G CA 0.156 45.284 45.100 0.045 0.000 0.996 91 G HN 0.202 nan 8.290 nan 0.000 0.490 92 S N -0.766 114.905 115.700 -0.050 0.000 2.508 92 S HA 0.559 5.028 4.470 -0.001 0.000 0.284 92 S C -0.650 173.830 174.600 -0.201 0.000 1.192 92 S CA -0.707 57.480 58.200 -0.021 0.000 1.070 92 S CB 0.263 63.446 63.200 -0.027 0.000 1.004 92 S HN 0.521 nan 8.310 nan 0.000 0.493 93 H N 1.864 120.945 119.070 0.018 0.000 2.747 93 H HA 0.413 4.968 4.556 -0.001 0.000 0.371 93 H C -0.712 174.632 175.328 0.027 0.000 1.161 93 H CA -0.680 55.352 56.048 -0.027 0.000 1.167 93 H CB 2.090 31.876 29.762 0.040 0.000 1.732 93 H HN 0.512 nan 8.280 nan 0.000 0.544 94 T N 2.253 116.845 114.554 0.065 0.000 2.792 94 T HA 0.323 4.672 4.350 -0.001 0.000 0.280 94 T C 0.024 174.865 174.700 0.235 0.000 0.990 94 T CA -0.662 61.510 62.100 0.120 0.000 0.960 94 T CB 1.559 70.454 68.868 0.045 0.000 0.939 94 T HN 0.161 nan 8.240 nan 0.000 0.439 95 V N 3.820 123.926 119.914 0.321 0.000 2.435 95 V HA 0.465 4.584 4.120 -0.001 0.000 0.290 95 V C -0.212 176.087 176.094 0.341 0.000 1.030 95 V CA -0.699 61.840 62.300 0.399 0.000 0.881 95 V CB 1.651 33.731 31.823 0.429 0.000 0.983 95 V HN 0.827 nan 8.190 nan 0.000 0.445 96 Q N 3.557 123.558 119.800 0.335 0.000 2.375 96 Q HA 0.687 5.026 4.340 -0.001 0.000 0.271 96 Q C -0.812 175.327 176.000 0.232 0.000 1.074 96 Q CA -0.763 55.199 55.803 0.264 0.000 0.808 96 Q CB 3.191 32.048 28.738 0.199 0.000 1.327 96 Q HN 0.626 nan 8.270 nan 0.000 0.441 97 R N 2.391 123.008 120.500 0.195 0.000 2.604 97 R HA 0.545 4.884 4.340 -0.001 0.000 0.281 97 R C -1.813 174.582 176.300 0.158 0.000 1.020 97 R CA -0.538 55.572 56.100 0.017 0.000 0.899 97 R CB 1.779 32.059 30.300 -0.034 0.000 1.205 97 R HN 0.618 nan 8.270 nan 0.000 0.450 98 M N 5.252 124.880 119.600 0.046 0.000 2.326 98 M HA 0.342 4.822 4.480 -0.001 0.000 0.292 98 M C -2.074 174.294 176.300 0.113 0.000 1.081 98 M CA -0.618 54.658 55.300 -0.040 0.000 0.919 98 M CB 1.788 34.373 32.600 -0.026 0.000 1.634 98 M HN 0.711 nan 8.290 nan 0.000 0.451 99 Y N 1.853 122.247 120.300 0.156 0.000 2.615 99 Y HA 0.962 5.511 4.550 -0.001 0.000 0.341 99 Y C -0.523 175.573 175.900 0.328 0.000 1.089 99 Y CA -0.611 57.689 58.100 0.333 0.000 1.049 99 Y CB 1.219 39.994 38.460 0.525 0.000 1.296 99 Y HN 0.941 nan 8.280 nan 0.000 0.470 100 G N -0.658 108.574 108.800 0.720 0.000 2.341 100 G HA2 0.463 4.423 3.960 -0.001 0.000 0.293 100 G HA3 0.463 4.423 3.960 -0.001 0.000 0.293 100 G C -1.642 173.554 174.900 0.493 0.000 1.298 100 G CA -0.473 44.958 45.100 0.551 0.000 0.868 100 G HN 1.631 nan 8.290 nan 0.000 0.540 101 c N -0.806 118.009 118.600 0.358 0.000 2.802 101 c HA 0.922 5.492 4.570 -0.001 0.000 0.307 101 c C -1.138 173.070 174.090 0.197 0.000 1.222 101 c CA -1.225 55.283 56.329 0.298 0.000 1.580 101 c CB 1.759 44.441 42.510 0.287 0.000 2.119 101 c HN 0.732 nan 8.230 nan 0.000 0.479 102 D N 1.019 121.459 120.400 0.067 0.000 2.248 102 D HA 0.657 5.296 4.640 -0.001 0.000 0.246 102 D C -0.273 175.971 176.300 -0.093 0.000 1.027 102 D CA -0.071 53.931 54.000 0.004 0.000 0.853 102 D CB 2.140 42.945 40.800 0.008 0.000 1.243 102 D HN 0.907 nan 8.370 nan 0.000 0.462 103 V N -1.348 118.554 119.914 -0.020 0.000 2.769 103 V HA 0.939 5.058 4.120 -0.001 0.000 0.312 103 V C 0.610 176.723 176.094 0.033 0.000 1.061 103 V CA -0.764 61.541 62.300 0.009 0.000 0.931 103 V CB 1.503 33.361 31.823 0.058 0.000 1.010 103 V HN 0.499 nan 8.190 nan 0.000 0.433 104 G N 1.728 110.561 108.800 0.054 0.000 2.553 104 G HA2 0.363 4.322 3.960 -0.001 0.000 0.278 104 G HA3 0.363 4.322 3.960 -0.001 0.000 0.278 104 G C 0.993 175.988 174.900 0.158 0.000 1.349 104 G CA 0.085 45.220 45.100 0.059 0.000 1.037 104 G HN 1.552 nan 8.290 nan 0.000 0.508 105 S N -0.699 115.067 115.700 0.111 0.000 2.515 105 S HA -0.098 4.372 4.470 -0.001 0.000 0.231 105 S C 1.301 175.986 174.600 0.142 0.000 0.987 105 S CA 1.346 59.635 58.200 0.148 0.000 0.936 105 S CB -0.066 63.162 63.200 0.047 0.000 0.766 105 S HN 0.658 nan 8.310 nan 0.000 0.528 106 D N -0.956 119.518 120.400 0.123 0.000 2.340 106 D HA -0.047 4.592 4.640 -0.001 0.000 0.220 106 D C -0.133 176.288 176.300 0.201 0.000 1.039 106 D CA -0.368 53.671 54.000 0.065 0.000 0.866 106 D CB -0.793 40.031 40.800 0.040 0.000 0.913 106 D HN 0.383 nan 8.370 nan 0.000 0.523 107 W N 0.893 122.218 121.300 0.042 0.000 3.834 107 W HA -0.239 4.420 4.660 -0.001 0.000 0.320 107 W C -0.327 176.219 176.519 0.045 0.000 1.201 107 W CA -0.493 56.882 57.345 0.051 0.000 0.701 107 W CB -2.591 26.886 29.460 0.030 0.000 2.264 107 W HN 0.103 nan 8.180 nan 0.000 1.413 108 R N 0.154 120.794 120.500 0.232 0.000 2.474 108 R HA 0.440 4.779 4.340 -0.001 0.000 0.295 108 R C 0.312 176.708 176.300 0.161 0.000 0.980 108 R CA -1.266 54.939 56.100 0.176 0.000 0.934 108 R CB 0.782 31.161 30.300 0.132 0.000 1.101 108 R HN -0.153 nan 8.270 nan 0.000 0.469 109 F N 2.526 122.500 119.950 0.040 0.000 2.623 109 F HA -0.177 4.349 4.527 -0.001 0.000 0.381 109 F C 0.520 176.330 175.800 0.017 0.000 1.081 109 F CA 0.650 58.662 58.000 0.020 0.000 1.293 109 F CB 0.469 39.469 39.000 -0.000 0.000 1.006 109 F HN 0.451 nan 8.300 nan 0.000 0.578 110 L N 4.817 125.514 121.223 -0.877 0.000 2.678 110 L HA 0.443 4.783 4.340 -0.001 0.000 0.211 110 L C -0.142 176.202 176.870 -0.877 0.000 1.043 110 L CA 0.546 55.015 54.840 -0.618 0.000 0.881 110 L CB 0.069 41.955 42.059 -0.287 0.000 1.361 110 L HN 0.640 nan 8.230 nan 0.000 0.484 111 R N -1.407 118.456 120.500 -1.062 0.000 2.707 111 R HA 0.672 5.011 4.340 -0.001 0.000 0.272 111 R C -1.140 174.839 176.300 -0.534 0.000 1.011 111 R CA -0.360 55.319 56.100 -0.702 0.000 0.893 111 R CB 1.845 31.908 30.300 -0.396 0.000 1.233 111 R HN 0.164 nan 8.270 nan 0.000 0.464 112 G N 1.054 109.660 108.800 -0.323 0.000 2.612 112 G HA2 0.664 4.624 3.960 -0.001 0.000 0.298 112 G HA3 0.664 4.624 3.960 -0.001 0.000 0.298 112 G C -1.830 172.880 174.900 -0.317 0.000 1.336 112 G CA -0.324 44.755 45.100 -0.034 0.000 0.953 112 G HN 0.349 nan 8.290 nan 0.000 0.482 113 Y N 0.145 120.608 120.300 0.271 0.000 2.524 113 Y HA 0.675 5.225 4.550 -0.001 0.000 0.347 113 Y C -0.206 175.959 175.900 0.441 0.000 1.005 113 Y CA -0.946 57.326 58.100 0.287 0.000 1.025 113 Y CB 2.840 41.432 38.460 0.219 0.000 1.275 113 Y HN 0.650 nan 8.280 nan 0.000 0.460 114 H N 3.069 122.432 119.070 0.489 0.000 3.267 114 H HA 0.242 4.797 4.556 -0.001 0.000 0.319 114 H C -1.942 173.742 175.328 0.593 0.000 1.191 114 H CA -0.471 55.898 56.048 0.536 0.000 1.562 114 H CB 1.291 31.341 29.762 0.480 0.000 2.076 114 H HN 0.952 nan 8.280 nan 0.000 0.429 115 Q N 3.852 123.808 119.800 0.260 0.000 2.435 115 Q HA 0.410 4.749 4.340 -0.001 0.000 0.282 115 Q C -1.968 174.176 176.000 0.239 0.000 1.020 115 Q CA -1.069 54.968 55.803 0.391 0.000 0.820 115 Q CB 2.623 31.585 28.738 0.374 0.000 1.436 115 Q HN 0.328 nan 8.270 nan 0.000 0.395 116 Y N -0.360 120.149 120.300 0.348 0.000 2.545 116 Y HA 0.814 5.364 4.550 -0.000 0.000 0.348 116 Y C -0.647 175.465 175.900 0.353 0.000 1.002 116 Y CA -0.570 57.744 58.100 0.357 0.000 1.039 116 Y CB 2.876 41.587 38.460 0.419 0.000 1.271 116 Y HN 0.904 nan 8.280 nan 0.000 0.467 117 A N 1.769 124.868 122.820 0.465 0.000 2.414 117 A HA 0.681 5.001 4.320 -0.001 0.000 0.306 117 A C -2.462 175.360 177.584 0.397 0.000 1.054 117 A CA -0.656 51.612 52.037 0.386 0.000 0.724 117 A CB 1.050 20.206 19.000 0.259 0.000 1.267 117 A HN 0.621 nan 8.150 nan 0.000 0.418 118 Y N 1.683 122.099 120.300 0.193 0.000 2.326 118 Y HA 0.423 4.973 4.550 -0.001 0.000 0.331 118 Y C -0.272 175.682 175.900 0.090 0.000 0.962 118 Y CA -0.978 57.189 58.100 0.112 0.000 1.167 118 Y CB 0.909 39.392 38.460 0.038 0.000 1.148 118 Y HN 0.887 nan 8.280 nan 0.000 0.463 119 D N 4.492 124.718 120.400 -0.290 0.000 2.723 119 D HA -0.184 4.455 4.640 -0.001 0.000 0.236 119 D C 1.186 177.427 176.300 -0.098 0.000 1.138 119 D CA 1.881 55.720 54.000 -0.268 0.000 0.676 119 D CB -1.196 39.349 40.800 -0.425 0.000 1.069 119 D HN 1.223 nan 8.370 nan 0.000 0.430 120 G N -0.921 107.876 108.800 -0.006 0.000 2.176 120 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.253 120 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.253 120 G C 0.264 175.199 174.900 0.059 0.000 0.979 120 G CA 0.611 45.726 45.100 0.025 0.000 0.641 120 G HN 0.475 nan 8.290 nan 0.000 0.530 121 K N 0.977 121.428 120.400 0.086 0.000 2.221 121 K HA 0.396 4.715 4.320 -0.001 0.000 0.258 121 K C -0.749 175.972 176.600 0.202 0.000 0.944 121 K CA -1.046 55.312 56.287 0.118 0.000 0.823 121 K CB 1.214 33.768 32.500 0.091 0.000 1.113 121 K HN 0.048 nan 8.250 nan 0.000 0.431 122 D N 1.874 122.388 120.400 0.190 0.000 2.658 122 D HA -0.146 4.493 4.640 -0.001 0.000 0.230 122 D C 0.105 176.586 176.300 0.302 0.000 1.118 122 D CA 0.892 55.034 54.000 0.237 0.000 0.848 122 D CB 0.346 41.254 40.800 0.180 0.000 1.160 122 D HN 0.506 nan 8.370 nan 0.000 0.497 123 Y N 3.375 123.811 120.300 0.228 0.000 2.453 123 Y HA 0.360 4.909 4.550 -0.002 0.000 0.273 123 Y C 0.308 176.296 175.900 0.148 0.000 1.130 123 Y CA 0.128 58.349 58.100 0.202 0.000 1.271 123 Y CB 0.544 39.150 38.460 0.244 0.000 1.253 123 Y HN 0.415 nan 8.280 nan 0.000 0.512 124 I N 0.880 121.588 120.570 0.229 0.000 2.722 124 I HA 0.675 4.845 4.170 -0.001 0.000 0.295 124 I C -1.747 174.657 176.117 0.478 0.000 1.161 124 I CA -1.001 60.392 61.300 0.154 0.000 1.032 124 I CB 2.036 39.949 38.000 -0.145 0.000 1.244 124 I HN 0.220 nan 8.210 nan 0.000 0.421 125 A N 6.425 129.558 122.820 0.521 0.000 2.488 125 A HA 0.617 4.936 4.320 -0.001 0.000 0.298 125 A C -1.686 176.280 177.584 0.637 0.000 1.044 125 A CA -0.525 51.862 52.037 0.583 0.000 0.693 125 A CB 1.586 20.818 19.000 0.387 0.000 1.272 125 A HN 0.662 nan 8.150 nan 0.000 0.402 126 L N 1.958 123.530 121.223 0.582 0.000 2.410 126 L HA 0.312 4.651 4.340 -0.001 0.000 0.273 126 L C 0.521 177.424 176.870 0.055 0.000 1.152 126 L CA 0.512 55.405 54.840 0.087 0.000 0.855 126 L CB 0.280 42.321 42.059 -0.030 0.000 1.129 126 L HN 0.715 nan 8.230 nan 0.000 0.463 127 K N 3.129 123.487 120.400 -0.070 0.000 2.120 127 K HA 0.093 4.412 4.320 -0.001 0.000 0.245 127 K C 1.084 177.650 176.600 -0.057 0.000 1.024 127 K CA -0.233 56.039 56.287 -0.025 0.000 0.906 127 K CB 0.584 33.065 32.500 -0.031 0.000 1.051 127 K HN 0.707 nan 8.250 nan 0.000 0.491 128 E N 1.482 121.662 120.200 -0.033 0.000 2.204 128 E HA -0.229 4.120 4.350 -0.001 0.000 0.195 128 E C 0.802 177.377 176.600 -0.040 0.000 0.990 128 E CA 1.788 58.160 56.400 -0.047 0.000 0.821 128 E CB -0.268 29.415 29.700 -0.027 0.000 0.750 128 E HN 0.686 nan 8.360 nan 0.000 0.477 129 D N 1.236 121.610 120.400 -0.044 0.000 2.312 129 D HA -0.125 4.515 4.640 -0.001 0.000 0.211 129 D C 1.336 177.599 176.300 -0.062 0.000 0.964 129 D CA 0.652 54.628 54.000 -0.040 0.000 0.877 129 D CB -0.426 40.350 40.800 -0.040 0.000 0.924 129 D HN 0.342 nan 8.370 nan 0.000 0.515 130 L N -2.332 118.829 121.223 -0.103 0.000 4.759 130 L HA -0.282 4.058 4.340 -0.001 0.000 0.419 130 L C 1.401 178.144 176.870 -0.213 0.000 1.093 130 L CA 0.836 55.590 54.840 -0.143 0.000 1.037 130 L CB -1.539 40.477 42.059 -0.072 0.000 2.095 130 L HN 0.069 nan 8.230 nan 0.000 0.739 131 R N -1.467 118.903 120.500 -0.216 0.000 2.310 131 R HA 0.294 4.634 4.340 -0.001 0.000 0.199 131 R C 0.673 176.798 176.300 -0.292 0.000 0.891 131 R CA 0.721 56.701 56.100 -0.199 0.000 1.060 131 R CB 0.636 30.880 30.300 -0.093 0.000 1.188 131 R HN 0.241 nan 8.270 nan 0.000 0.607 132 S N -0.583 114.941 115.700 -0.292 0.000 2.722 132 S HA 0.438 4.908 4.470 -0.001 0.000 0.292 132 S C -1.203 173.187 174.600 -0.350 0.000 1.135 132 S CA -0.618 57.454 58.200 -0.213 0.000 1.003 132 S CB 1.073 64.243 63.200 -0.050 0.000 1.067 132 S HN 0.131 nan 8.310 nan 0.000 0.546 133 W N 0.309 121.677 121.300 0.113 0.000 2.702 133 W HA 0.426 5.086 4.660 -0.001 0.000 0.331 133 W C -0.500 176.071 176.519 0.087 0.000 1.049 133 W CA -0.659 56.769 57.345 0.138 0.000 1.230 133 W CB 1.354 30.913 29.460 0.164 0.000 1.408 133 W HN 0.350 nan 8.180 nan 0.000 0.492 134 T N 2.904 117.666 114.554 0.347 0.000 2.738 134 T HA 0.550 4.899 4.350 -0.001 0.000 0.298 134 T C -0.094 174.690 174.700 0.140 0.000 0.962 134 T CA -0.358 61.863 62.100 0.202 0.000 0.972 134 T CB 0.465 69.438 68.868 0.175 0.000 0.928 134 T HN 0.466 nan 8.240 nan 0.000 0.474 135 A N 2.525 125.369 122.820 0.039 0.000 2.258 135 A HA 0.733 5.052 4.320 -0.001 0.000 0.316 135 A C 1.369 178.895 177.584 -0.095 0.000 1.279 135 A CA -0.628 51.343 52.037 -0.108 0.000 0.876 135 A CB 0.416 19.305 19.000 -0.185 0.000 1.170 135 A HN 0.914 nan 8.150 nan 0.000 0.520 136 A N 2.584 125.338 122.820 -0.110 0.000 1.902 136 A HA 0.132 4.452 4.320 -0.001 0.000 0.217 136 A C 0.939 178.501 177.584 -0.038 0.000 1.181 136 A CA 2.102 54.120 52.037 -0.032 0.000 0.623 136 A CB -0.378 18.638 19.000 0.025 0.000 0.818 136 A HN 0.886 nan 8.150 nan 0.000 0.443 137 D N -4.379 115.964 120.400 -0.095 0.000 2.958 137 D HA 0.372 5.012 4.640 -0.001 0.000 0.306 137 D C 0.524 176.719 176.300 -0.176 0.000 1.226 137 D CA -0.645 53.314 54.000 -0.068 0.000 1.032 137 D CB -0.205 40.629 40.800 0.056 0.000 1.400 137 D HN -0.128 nan 8.370 nan 0.000 0.587 138 M N -0.162 119.339 119.600 -0.164 0.000 2.349 138 M HA 0.215 4.694 4.480 -0.001 0.000 0.266 138 M C 1.884 177.935 176.300 -0.416 0.000 1.076 138 M CA 1.061 56.208 55.300 -0.256 0.000 1.126 138 M CB -1.375 31.113 32.600 -0.188 0.000 1.392 138 M HN 0.655 nan 8.290 nan 0.000 0.440 139 A N 0.075 122.623 122.820 -0.453 0.000 1.969 139 A HA 0.082 4.401 4.320 -0.001 0.000 0.218 139 A C 2.354 179.511 177.584 -0.711 0.000 1.169 139 A CA 1.781 53.367 52.037 -0.751 0.000 0.635 139 A CB -0.651 17.873 19.000 -0.794 0.000 0.810 139 A HN 0.443 nan 8.150 nan 0.000 0.445 140 A N -1.482 120.930 122.820 -0.680 0.000 2.016 140 A HA -0.054 4.266 4.320 -0.001 0.000 0.217 140 A C 2.058 179.238 177.584 -0.673 0.000 1.162 140 A CA 1.131 52.591 52.037 -0.963 0.000 0.662 140 A CB -0.297 18.062 19.000 -1.068 0.000 0.812 140 A HN 0.459 nan 8.150 nan 0.000 0.450 141 Q N -0.339 119.133 119.800 -0.547 0.000 2.167 141 Q HA -0.103 4.236 4.340 -0.001 0.000 0.202 141 Q C 1.974 177.552 176.000 -0.703 0.000 0.970 141 Q CA 1.893 57.370 55.803 -0.543 0.000 0.855 141 Q CB -0.570 27.893 28.738 -0.458 0.000 0.911 141 Q HN 0.665 nan 8.270 nan 0.000 0.438 142 T N 0.384 114.551 114.554 -0.646 0.000 2.867 142 T HA -0.072 4.277 4.350 -0.001 0.000 0.268 142 T C 1.859 176.278 174.700 -0.468 0.000 1.057 142 T CA 1.564 63.335 62.100 -0.549 0.000 1.136 142 T CB -0.167 68.334 68.868 -0.612 0.000 0.874 142 T HN 0.283 nan 8.240 nan 0.000 0.466 143 T N 1.672 115.872 114.554 -0.590 0.000 2.777 143 T HA -0.027 4.322 4.350 -0.001 0.000 0.266 143 T C 1.951 176.090 174.700 -0.936 0.000 1.040 143 T CA 0.918 62.567 62.100 -0.752 0.000 1.141 143 T CB -0.105 68.261 68.868 -0.836 0.000 0.868 143 T HN 0.345 nan 8.240 nan 0.000 0.444 144 K N 0.094 120.066 120.400 -0.714 0.000 2.032 144 K HA -0.199 4.120 4.320 -0.001 0.000 0.209 144 K C 2.190 178.715 176.600 -0.124 0.000 1.048 144 K CA 1.523 57.524 56.287 -0.477 0.000 0.927 144 K CB -0.163 32.203 32.500 -0.224 0.000 0.712 144 K HN 0.348 nan 8.250 nan 0.000 0.441 145 H N 0.695 119.615 119.070 -0.249 0.000 2.387 145 H HA -0.027 4.528 4.556 -0.002 0.000 0.299 145 H C 1.909 177.169 175.328 -0.113 0.000 1.090 145 H CA 1.189 57.151 56.048 -0.144 0.000 1.332 145 H CB 0.020 29.700 29.762 -0.136 0.000 1.386 145 H HN 0.206 nan 8.280 nan 0.000 0.516 146 K N -0.608 119.775 120.400 -0.030 0.000 2.057 146 K HA -0.168 4.151 4.320 -0.001 0.000 0.207 146 K C 1.884 178.562 176.600 0.129 0.000 1.049 146 K CA 1.246 57.535 56.287 0.003 0.000 0.931 146 K CB -0.085 32.380 32.500 -0.058 0.000 0.714 146 K HN 0.286 nan 8.250 nan 0.000 0.440 147 W N 1.590 122.790 121.300 -0.168 0.000 2.418 147 W HA -0.025 4.635 4.660 0.000 0.000 0.292 147 W C 1.748 178.207 176.519 -0.099 0.000 1.213 147 W CA 0.488 57.720 57.345 -0.189 0.000 1.283 147 W CB -0.574 28.628 29.460 -0.430 0.000 1.119 147 W HN 0.187 nan 8.180 nan 0.000 0.542 148 E N -0.113 120.168 120.200 0.135 0.000 2.106 148 E HA -0.109 4.240 4.350 -0.001 0.000 0.192 148 E C 2.284 178.784 176.600 -0.165 0.000 0.984 148 E CA 1.313 57.737 56.400 0.040 0.000 0.806 148 E CB -0.330 29.389 29.700 0.033 0.000 0.750 148 E HN 0.105 nan 8.360 nan 0.000 0.458 149 A N 0.989 123.738 122.820 -0.118 0.000 2.015 149 A HA 0.031 4.351 4.320 -0.001 0.000 0.219 149 A C 2.135 179.617 177.584 -0.170 0.000 1.163 149 A CA 1.385 53.326 52.037 -0.160 0.000 0.646 149 A CB -0.132 18.831 19.000 -0.062 0.000 0.806 149 A HN 0.243 nan 8.150 nan 0.000 0.448 150 A N -1.808 120.968 122.820 -0.075 0.000 2.387 150 A HA 0.320 4.639 4.320 -0.001 0.000 0.234 150 A C 0.456 178.107 177.584 0.111 0.000 1.253 150 A CA 0.148 52.205 52.037 0.034 0.000 0.894 150 A CB -0.510 18.512 19.000 0.037 0.000 0.963 150 A HN 0.589 nan 8.150 nan 0.000 0.508 151 H N -1.326 117.778 119.070 0.056 0.000 2.692 151 H HA -0.143 4.413 4.556 -0.001 0.000 0.316 151 H C 1.158 176.513 175.328 0.044 0.000 1.176 151 H CA 0.512 56.595 56.048 0.059 0.000 1.142 151 H CB -1.998 27.779 29.762 0.025 0.000 1.475 151 H HN 0.291 nan 8.280 nan 0.000 0.423 152 V N 0.156 120.141 119.914 0.118 0.000 2.295 152 V HA -0.291 3.829 4.120 -0.001 0.000 0.246 152 V C 2.685 178.838 176.094 0.098 0.000 1.049 152 V CA 2.177 64.478 62.300 0.003 0.000 1.024 152 V CB -0.660 31.010 31.823 -0.256 0.000 0.648 152 V HN 0.730 nan 8.190 nan 0.000 0.447 153 A N -0.436 122.559 122.820 0.292 0.000 1.892 153 A HA -0.325 3.994 4.320 -0.001 0.000 0.218 153 A C 2.280 179.867 177.584 0.005 0.000 1.188 153 A CA 2.304 54.403 52.037 0.105 0.000 0.631 153 A CB -0.596 18.406 19.000 0.005 0.000 0.822 153 A HN 0.633 nan 8.150 nan 0.000 0.447 154 E N -0.524 119.707 120.200 0.052 0.000 2.051 154 E HA -0.255 4.094 4.350 -0.001 0.000 0.192 154 E C 2.227 178.822 176.600 -0.009 0.000 0.991 154 E CA 1.463 57.875 56.400 0.019 0.000 0.799 154 E CB -0.166 29.567 29.700 0.055 0.000 0.748 154 E HN 0.768 nan 8.360 nan 0.000 0.449 155 Q N -0.116 119.682 119.800 -0.003 0.000 2.167 155 Q HA -0.158 4.182 4.340 -0.001 0.000 0.202 155 Q C 2.225 178.201 176.000 -0.040 0.000 0.970 155 Q CA 0.798 56.583 55.803 -0.029 0.000 0.855 155 Q CB -0.031 28.680 28.738 -0.045 0.000 0.911 155 Q HN 0.256 nan 8.270 nan 0.000 0.438 156 L N 0.849 122.034 121.223 -0.064 0.000 2.109 156 L HA -0.110 4.230 4.340 -0.001 0.000 0.207 156 L C 2.046 178.910 176.870 -0.010 0.000 1.086 156 L CA 1.574 56.374 54.840 -0.066 0.000 0.760 156 L CB -0.205 41.764 42.059 -0.150 0.000 0.910 156 L HN 0.012 nan 8.230 nan 0.000 0.437 157 R N -0.695 119.771 120.500 -0.056 0.000 2.120 157 R HA -0.098 4.241 4.340 -0.001 0.000 0.234 157 R C 2.184 178.420 176.300 -0.105 0.000 1.123 157 R CA 1.122 57.160 56.100 -0.103 0.000 0.975 157 R CB -0.537 29.692 30.300 -0.118 0.000 0.866 157 R HN 0.493 nan 8.270 nan 0.000 0.446 158 A N 0.478 123.271 122.820 -0.046 0.000 1.902 158 A HA -0.221 4.098 4.320 -0.001 0.000 0.217 158 A C 1.935 179.535 177.584 0.027 0.000 1.181 158 A CA 1.179 53.202 52.037 -0.023 0.000 0.623 158 A CB -0.599 18.402 19.000 0.001 0.000 0.818 158 A HN 0.425 nan 8.150 nan 0.000 0.443 159 Y N 0.488 120.754 120.300 -0.056 0.000 2.130 159 Y HA -0.084 4.466 4.550 -0.001 0.000 0.287 159 Y C 1.969 177.882 175.900 0.021 0.000 1.124 159 Y CA 1.806 59.900 58.100 -0.009 0.000 1.118 159 Y CB -0.493 37.940 38.460 -0.044 0.000 0.994 159 Y HN 0.176 nan 8.280 nan 0.000 0.497 160 L N 0.068 121.228 121.223 -0.106 0.000 2.131 160 L HA -0.179 4.160 4.340 -0.001 0.000 0.210 160 L C 1.997 178.738 176.870 -0.216 0.000 1.092 160 L CA 1.755 56.520 54.840 -0.125 0.000 0.759 160 L CB -0.458 41.652 42.059 0.084 0.000 0.903 160 L HN 0.342 nan 8.230 nan 0.000 0.435 161 E N -0.837 119.119 120.200 -0.406 0.000 2.452 161 E HA 0.043 4.393 4.350 -0.001 0.000 0.197 161 E C 1.691 178.138 176.600 -0.255 0.000 1.022 161 E CA 0.475 56.511 56.400 -0.607 0.000 0.890 161 E CB 0.439 29.704 29.700 -0.725 0.000 0.918 161 E HN 0.511 nan 8.360 nan 0.000 0.496 162 G N 0.993 109.695 108.800 -0.162 0.000 2.478 162 G HA2 0.188 4.147 3.960 -0.001 0.000 0.211 162 G HA3 0.188 4.147 3.960 -0.001 0.000 0.211 162 G C 1.481 176.363 174.900 -0.029 0.000 1.726 162 G CA 0.437 45.493 45.100 -0.074 0.000 0.725 162 G HN 0.197 nan 8.290 nan 0.000 0.654 163 A N -0.067 122.766 122.820 0.022 0.000 1.902 163 A HA -0.090 4.229 4.320 -0.001 0.000 0.217 163 A C 2.527 180.180 177.584 0.115 0.000 1.181 163 A CA 2.128 54.270 52.037 0.175 0.000 0.623 163 A CB -1.256 17.956 19.000 0.354 0.000 0.818 163 A HN 0.595 nan 8.150 nan 0.000 0.443 164 c N -0.870 117.538 118.600 -0.321 0.000 2.432 164 c HA -0.075 4.494 4.570 -0.001 0.000 0.277 164 c C 2.718 176.802 174.090 -0.011 0.000 1.249 164 c CA 1.443 57.590 56.329 -0.303 0.000 1.725 164 c CB -1.326 40.843 42.510 -0.569 0.000 2.028 164 c HN 0.427 nan 8.230 nan 0.000 0.477 165 V N 0.758 120.665 119.914 -0.011 0.000 2.358 165 V HA -0.179 3.941 4.120 -0.001 0.000 0.246 165 V C 2.446 178.523 176.094 -0.027 0.000 1.047 165 V CA 2.303 64.620 62.300 0.028 0.000 1.035 165 V CB -0.850 31.023 31.823 0.082 0.000 0.658 165 V HN 0.596 nan 8.190 nan 0.000 0.452 166 E N -1.082 119.094 120.200 -0.039 0.000 2.072 166 E HA -0.222 4.128 4.350 -0.001 0.000 0.191 166 E C 2.073 178.510 176.600 -0.271 0.000 0.985 166 E CA 1.515 57.831 56.400 -0.141 0.000 0.801 166 E CB -0.199 29.402 29.700 -0.165 0.000 0.750 166 E HN 0.719 nan 8.360 nan 0.000 0.452 167 W N 0.835 122.002 121.300 -0.221 0.000 2.388 167 W HA -0.110 4.549 4.660 -0.001 0.000 0.294 167 W C 2.182 178.244 176.519 -0.761 0.000 1.212 167 W CA 0.160 57.224 57.345 -0.467 0.000 1.271 167 W CB -0.367 28.913 29.460 -0.300 0.000 1.126 167 W HN 0.120 nan 8.180 nan 0.000 0.535 168 L N 1.190 122.292 121.223 -0.203 0.000 2.012 168 L HA -0.176 4.164 4.340 -0.001 0.000 0.210 168 L C 2.326 178.954 176.870 -0.404 0.000 1.073 168 L CA 1.942 56.649 54.840 -0.221 0.000 0.748 168 L CB -0.890 41.101 42.059 -0.113 0.000 0.891 168 L HN -0.062 nan 8.230 nan 0.000 0.431 169 R N -0.847 119.416 120.500 -0.394 0.000 2.105 169 R HA -0.184 4.156 4.340 -0.001 0.000 0.239 169 R C 2.466 178.563 176.300 -0.339 0.000 1.135 169 R CA 1.594 57.419 56.100 -0.458 0.000 0.967 169 R CB -0.501 29.713 30.300 -0.142 0.000 0.861 169 R HN 0.418 nan 8.270 nan 0.000 0.442 170 R N 0.181 120.484 120.500 -0.328 0.000 2.081 170 R HA -0.171 4.168 4.340 -0.001 0.000 0.235 170 R C 1.842 178.050 176.300 -0.153 0.000 1.131 170 R CA 1.568 57.507 56.100 -0.268 0.000 0.960 170 R CB -0.172 29.880 30.300 -0.414 0.000 0.856 170 R HN 0.197 nan 8.270 nan 0.000 0.436 171 Y N 0.918 121.102 120.300 -0.193 0.000 2.200 171 Y HA -0.140 4.409 4.550 -0.001 0.000 0.290 171 Y C 2.227 177.736 175.900 -0.652 0.000 1.137 171 Y CA 0.785 58.671 58.100 -0.356 0.000 1.163 171 Y CB -0.771 37.459 38.460 -0.382 0.000 0.988 171 Y HN 0.035 nan 8.280 nan 0.000 0.518 172 L N -0.377 120.560 121.223 -0.476 0.000 2.191 172 L HA -0.203 4.136 4.340 -0.001 0.000 0.212 172 L C 2.395 179.095 176.870 -0.283 0.000 1.103 172 L CA 1.587 56.084 54.840 -0.570 0.000 0.769 172 L CB -0.338 41.142 42.059 -0.966 0.000 0.908 172 L HN 0.129 nan 8.230 nan 0.000 0.438 173 E N 0.304 120.415 120.200 -0.148 0.000 2.060 173 E HA -0.127 4.223 4.350 -0.001 0.000 0.189 173 E C 1.937 178.514 176.600 -0.038 0.000 0.974 173 E CA 0.974 57.379 56.400 0.008 0.000 0.808 173 E CB 0.029 29.767 29.700 0.063 0.000 0.768 173 E HN 0.290 nan 8.360 nan 0.000 0.453 174 N N -0.158 118.511 118.700 -0.052 0.000 2.188 174 N HA -0.048 4.691 4.740 -0.001 0.000 0.184 174 N C 0.956 176.461 175.510 -0.009 0.000 1.018 174 N CA 1.419 54.484 53.050 0.024 0.000 0.858 174 N CB -0.265 38.309 38.487 0.145 0.000 0.989 174 N HN 0.202 nan 8.380 nan 0.000 0.426 175 G N 0.305 108.932 108.800 -0.288 0.000 4.294 175 G HA2 0.067 4.026 3.960 -0.001 0.000 0.301 175 G HA3 0.067 4.026 3.960 -0.001 0.000 0.301 175 G C 1.015 175.706 174.900 -0.348 0.000 1.321 175 G CA -0.420 44.402 45.100 -0.463 0.000 1.190 175 G HN 0.120 nan 8.290 nan 0.000 0.600 176 K N 0.272 120.579 120.400 -0.154 0.000 2.103 176 K HA -0.141 4.178 4.320 -0.001 0.000 0.207 176 K C 2.030 178.611 176.600 -0.033 0.000 1.048 176 K CA 1.512 57.757 56.287 -0.069 0.000 0.930 176 K CB 0.186 32.685 32.500 -0.002 0.000 0.716 176 K HN 0.304 nan 8.250 nan 0.000 0.444 177 E N -0.442 119.746 120.200 -0.019 0.000 2.077 177 E HA -0.130 4.219 4.350 -0.001 0.000 0.193 177 E C 1.910 178.507 176.600 -0.004 0.000 0.989 177 E CA 1.885 58.289 56.400 0.007 0.000 0.800 177 E CB -0.183 29.532 29.700 0.024 0.000 0.746 177 E HN 0.268 nan 8.360 nan 0.000 0.452 178 T N 0.255 114.788 114.554 -0.035 0.000 2.781 178 T HA 0.070 4.420 4.350 -0.001 0.000 0.252 178 T C 1.825 176.480 174.700 -0.075 0.000 1.039 178 T CA 0.626 62.690 62.100 -0.059 0.000 1.147 178 T CB -0.160 68.725 68.868 0.028 0.000 0.865 178 T HN 0.017 nan 8.240 nan 0.000 0.423 179 L N 0.687 121.845 121.223 -0.109 0.000 2.240 179 L HA 0.088 4.427 4.340 -0.001 0.000 0.211 179 L C 2.287 179.251 176.870 0.155 0.000 1.106 179 L CA 1.037 55.869 54.840 -0.013 0.000 0.793 179 L CB -0.341 41.539 42.059 -0.298 0.000 0.927 179 L HN 0.251 nan 8.230 nan 0.000 0.446 180 Q N 0.251 120.115 119.800 0.107 0.000 2.247 180 Q HA 0.083 4.422 4.340 -0.001 0.000 0.204 180 Q C 0.336 176.463 176.000 0.212 0.000 0.872 180 Q CA -0.247 55.674 55.803 0.197 0.000 0.951 180 Q CB 0.492 29.324 28.738 0.157 0.000 1.099 180 Q HN 0.454 nan 8.270 nan 0.000 0.501 181 R N 0.804 121.434 120.500 0.216 0.000 2.560 181 R HA 0.286 4.626 4.340 -0.001 0.000 0.270 181 R C -0.503 175.993 176.300 0.327 0.000 1.074 181 R CA 0.027 56.255 56.100 0.215 0.000 1.140 181 R CB 0.533 30.919 30.300 0.145 0.000 1.073 181 R HN -0.189 nan 8.270 nan 0.000 0.527 182 T N -0.404 114.310 114.554 0.268 0.000 2.963 182 T HA 0.216 4.565 4.350 -0.001 0.000 0.328 182 T C -1.026 173.856 174.700 0.303 0.000 1.048 182 T CA -1.077 61.206 62.100 0.306 0.000 1.033 182 T CB 0.951 69.943 68.868 0.207 0.000 1.010 182 T HN 0.526 nan 8.240 nan 0.000 0.469 183 D N 3.071 123.697 120.400 0.376 0.000 2.317 183 D HA 0.454 5.093 4.640 -0.001 0.000 0.252 183 D C 0.461 176.935 176.300 0.290 0.000 1.174 183 D CA -0.100 54.075 54.000 0.292 0.000 0.866 183 D CB 1.449 42.411 40.800 0.270 0.000 1.127 183 D HN 0.837 nan 8.370 nan 0.000 0.467 184 A N 4.553 127.492 122.820 0.198 0.000 2.388 184 A HA 0.393 4.713 4.320 -0.001 0.000 0.257 184 A C -2.096 175.526 177.584 0.064 0.000 1.095 184 A CA -1.098 51.011 52.037 0.119 0.000 0.791 184 A CB 0.048 19.118 19.000 0.117 0.000 1.029 184 A HN 0.332 nan 8.150 nan 0.000 0.489 185 P HA 0.113 nan 4.420 nan 0.000 0.267 185 P C -0.822 176.540 177.300 0.104 0.000 1.205 185 P CA 0.110 63.247 63.100 0.062 0.000 0.765 185 P CB 0.453 32.053 31.700 -0.165 0.000 0.828 186 K N 2.100 122.601 120.400 0.170 0.000 2.312 186 K HA 0.304 4.624 4.320 -0.001 0.000 0.287 186 K C 0.662 177.387 176.600 0.208 0.000 1.062 186 K CA -0.158 56.224 56.287 0.158 0.000 0.934 186 K CB 0.456 33.045 32.500 0.148 0.000 1.027 186 K HN 0.509 nan 8.250 nan 0.000 0.478 187 T N 0.404 115.066 114.554 0.180 0.000 2.918 187 T HA 0.501 4.851 4.350 -0.001 0.000 0.286 187 T C -0.451 174.418 174.700 0.282 0.000 1.026 187 T CA -0.898 61.319 62.100 0.195 0.000 1.031 187 T CB 1.534 70.459 68.868 0.095 0.000 1.046 187 T HN 0.820 nan 8.240 nan 0.000 0.479 188 H N 0.712 119.901 119.070 0.198 0.000 2.987 188 H HA 0.486 5.041 4.556 -0.001 0.000 0.316 188 H C -2.083 173.432 175.328 0.311 0.000 1.380 188 H CA -1.129 55.036 56.048 0.196 0.000 1.160 188 H CB 1.487 31.327 29.762 0.131 0.000 1.865 188 H HN 0.789 nan 8.280 nan 0.000 0.521 189 M N 2.300 122.111 119.600 0.351 0.000 2.456 189 M HA 0.390 4.869 4.480 -0.001 0.000 0.324 189 M C -0.759 175.843 176.300 0.504 0.000 1.124 189 M CA -0.508 55.029 55.300 0.396 0.000 0.959 189 M CB 2.018 34.917 32.600 0.497 0.000 1.692 189 M HN 0.871 nan 8.290 nan 0.000 0.444 190 T N -0.281 114.467 114.554 0.324 0.000 2.918 190 T HA 0.485 4.835 4.350 -0.001 0.000 0.286 190 T C -0.986 173.537 174.700 -0.295 0.000 1.026 190 T CA -0.676 61.493 62.100 0.115 0.000 1.031 190 T CB 1.491 70.447 68.868 0.147 0.000 1.046 190 T HN 0.766 nan 8.240 nan 0.000 0.479 191 H N 1.364 119.988 119.070 -0.743 0.000 2.609 191 H HA 0.358 4.913 4.556 -0.001 0.000 0.344 191 H C -1.329 173.517 175.328 -0.802 0.000 1.040 191 H CA -0.554 54.938 56.048 -0.927 0.000 1.216 191 H CB 1.253 30.123 29.762 -1.487 0.000 1.529 191 H HN 0.748 nan 8.280 nan 0.000 0.519 192 H N 2.787 121.395 119.070 -0.771 0.000 2.782 192 H HA 0.301 4.856 4.556 -0.001 0.000 0.347 192 H C -0.604 174.360 175.328 -0.606 0.000 1.038 192 H CA -0.544 55.200 56.048 -0.507 0.000 1.255 192 H CB 1.830 31.409 29.762 -0.305 0.000 1.623 192 H HN 0.709 nan 8.280 nan 0.000 0.525 193 A N 3.029 125.680 122.820 -0.281 0.000 2.396 193 A HA 0.288 4.607 4.320 -0.001 0.000 0.279 193 A C 1.433 178.928 177.584 -0.148 0.000 1.165 193 A CA -0.259 51.657 52.037 -0.203 0.000 0.824 193 A CB -0.092 18.870 19.000 -0.062 0.000 1.100 193 A HN 0.587 nan 8.150 nan 0.000 0.516 194 V N 1.264 121.068 119.914 -0.184 0.000 2.725 194 V HA 0.184 4.303 4.120 -0.001 0.000 0.247 194 V C 0.852 176.861 176.094 -0.142 0.000 1.058 194 V CA 1.431 63.636 62.300 -0.160 0.000 1.080 194 V CB -1.283 30.432 31.823 -0.181 0.000 0.713 194 V HN 1.105 nan 8.190 nan 0.000 0.465 195 S N 0.311 115.907 115.700 -0.173 0.000 2.776 195 S HA 0.312 4.781 4.470 -0.001 0.000 0.292 195 S C 0.377 174.917 174.600 -0.100 0.000 1.187 195 S CA 0.114 58.227 58.200 -0.145 0.000 0.834 195 S CB 1.254 64.313 63.200 -0.235 0.000 1.199 195 S HN 0.443 nan 8.310 nan 0.000 0.514 196 D N 0.162 120.568 120.400 0.009 0.000 2.371 196 D HA -0.134 4.506 4.640 -0.001 0.000 0.221 196 D C 1.017 177.390 176.300 0.122 0.000 0.986 196 D CA 1.247 55.293 54.000 0.076 0.000 0.899 196 D CB -0.524 40.343 40.800 0.111 0.000 0.902 196 D HN 0.860 nan 8.370 nan 0.000 0.530 197 H N -1.752 117.309 119.070 -0.014 0.000 3.540 197 H HA 0.452 5.007 4.556 -0.001 0.000 0.259 197 H C -0.396 174.916 175.328 -0.026 0.000 1.197 197 H CA -0.430 55.611 56.048 -0.012 0.000 1.136 197 H CB 0.423 30.180 29.762 -0.009 0.000 1.605 197 H HN 0.027 nan 8.280 nan 0.000 0.657 198 E N 0.772 120.753 120.200 -0.365 0.000 2.367 198 E HA 0.759 5.109 4.350 -0.001 0.000 0.273 198 E C -1.336 175.116 176.600 -0.247 0.000 0.903 198 E CA -1.073 55.145 56.400 -0.305 0.000 0.764 198 E CB 2.951 32.410 29.700 -0.402 0.000 1.252 198 E HN 0.388 nan 8.360 nan 0.000 0.446 199 A N 1.225 123.891 122.820 -0.257 0.000 2.515 199 A HA 0.654 4.973 4.320 -0.001 0.000 0.298 199 A C -0.947 176.392 177.584 -0.409 0.000 1.059 199 A CA -0.659 51.171 52.037 -0.345 0.000 0.698 199 A CB 1.940 20.756 19.000 -0.306 0.000 1.289 199 A HN 0.418 nan 8.150 nan 0.000 0.404 200 T N 2.182 116.463 114.554 -0.454 0.000 2.749 200 T HA 0.510 4.860 4.350 -0.001 0.000 0.287 200 T C -0.703 173.727 174.700 -0.450 0.000 0.970 200 T CA -0.089 61.771 62.100 -0.400 0.000 0.980 200 T CB 0.359 69.061 68.868 -0.277 0.000 0.924 200 T HN 0.346 nan 8.240 nan 0.000 0.456 201 L N 3.794 124.744 121.223 -0.456 0.000 2.282 201 L HA 0.514 4.854 4.340 -0.001 0.000 0.288 201 L C 0.409 177.208 176.870 -0.118 0.000 1.033 201 L CA -0.093 54.540 54.840 -0.346 0.000 0.807 201 L CB 1.011 42.797 42.059 -0.455 0.000 1.209 201 L HN 0.445 nan 8.230 nan 0.000 0.423 202 R N 2.501 123.020 120.500 0.031 0.000 2.393 202 R HA 0.470 4.809 4.340 -0.001 0.000 0.315 202 R C -1.327 175.092 176.300 0.198 0.000 0.952 202 R CA -0.444 55.697 56.100 0.069 0.000 0.842 202 R CB 1.314 31.500 30.300 -0.191 0.000 1.163 202 R HN 0.697 nan 8.270 nan 0.000 0.450 203 c N 6.430 125.169 118.600 0.231 0.000 2.255 203 c HA 0.521 5.090 4.570 -0.001 0.000 0.326 203 c C -0.845 173.221 174.090 -0.039 0.000 1.258 203 c CA -0.705 55.674 56.329 0.084 0.000 1.676 203 c CB -0.585 41.835 42.510 -0.150 0.000 2.314 203 c HN 0.861 nan 8.230 nan 0.000 0.509 204 W N 4.315 125.566 121.300 -0.081 0.000 2.496 204 W HA 0.612 5.271 4.660 -0.001 0.000 0.327 204 W C 0.039 176.573 176.519 0.024 0.000 1.086 204 W CA -0.352 56.973 57.345 -0.034 0.000 1.222 204 W CB 1.465 30.740 29.460 -0.309 0.000 1.304 204 W HN 0.904 nan 8.180 nan 0.000 0.547 205 A N 4.588 127.637 122.820 0.382 0.000 2.332 205 A HA 0.862 5.181 4.320 -0.001 0.000 0.300 205 A C -1.413 176.537 177.584 0.611 0.000 1.153 205 A CA -0.572 51.666 52.037 0.334 0.000 0.764 205 A CB 0.543 19.566 19.000 0.039 0.000 1.174 205 A HN 0.673 nan 8.150 nan 0.000 0.467 206 L N 1.194 122.729 121.223 0.520 0.000 2.371 206 L HA 0.632 4.971 4.340 -0.001 0.000 0.262 206 L C 0.926 177.976 176.870 0.300 0.000 1.006 206 L CA -0.842 54.240 54.840 0.404 0.000 0.818 206 L CB 2.040 44.280 42.059 0.301 0.000 1.354 206 L HN 0.887 nan 8.230 nan 0.000 0.415 207 S N 1.318 117.083 115.700 0.108 0.000 3.641 207 S HA -0.209 4.260 4.470 -0.001 0.000 0.346 207 S C -0.347 174.328 174.600 0.124 0.000 1.074 207 S CA 0.754 58.987 58.200 0.055 0.000 1.026 207 S CB -1.212 62.035 63.200 0.077 0.000 0.908 207 S HN 0.506 nan 8.310 nan 0.000 0.479 208 F N -0.207 119.813 119.950 0.116 0.000 2.470 208 F HA 0.830 5.356 4.527 -0.001 0.000 0.329 208 F C -0.597 175.415 175.800 0.352 0.000 1.072 208 F CA -1.415 56.637 58.000 0.086 0.000 0.989 208 F CB 0.699 39.548 39.000 -0.251 0.000 1.193 208 F HN 0.135 nan 8.300 nan 0.000 0.481 209 Y N 3.403 123.981 120.300 0.465 0.000 2.479 209 Y HA 0.527 5.077 4.550 -0.001 0.000 0.338 209 Y C -2.794 173.427 175.900 0.535 0.000 1.055 209 Y CA -2.394 56.001 58.100 0.490 0.000 1.023 209 Y CB 2.567 41.212 38.460 0.307 0.000 1.287 209 Y HN 0.526 nan 8.280 nan 0.000 0.447 210 P HA 0.177 nan 4.420 nan 0.000 0.289 210 P C -0.182 177.138 177.300 0.034 0.000 1.299 210 P CA 0.264 62.972 63.100 -0.653 0.000 0.766 210 P CB 0.877 32.205 31.700 -0.619 0.000 1.226 211 A N -1.083 121.565 122.820 -0.286 0.000 2.121 211 A HA -0.102 4.217 4.320 -0.001 0.000 0.218 211 A C 1.128 178.726 177.584 0.022 0.000 1.154 211 A CA 0.902 52.743 52.037 -0.327 0.000 0.679 211 A CB -1.122 17.220 19.000 -1.097 0.000 0.795 211 A HN 0.592 nan 8.150 nan 0.000 0.458 212 E N 0.030 120.194 120.200 -0.061 0.000 2.328 212 E HA 0.425 4.774 4.350 -0.001 0.000 0.265 212 E C -0.642 175.936 176.600 -0.037 0.000 1.057 212 E CA 0.360 56.711 56.400 -0.082 0.000 0.916 212 E CB -0.058 29.552 29.700 -0.152 0.000 0.993 212 E HN 0.405 nan 8.360 nan 0.000 0.446 213 I N 3.352 123.888 120.570 -0.056 0.000 2.787 213 I HA 0.293 4.463 4.170 -0.001 0.000 0.294 213 I C -1.404 174.647 176.117 -0.110 0.000 1.365 213 I CA -0.320 60.920 61.300 -0.100 0.000 1.029 213 I CB 2.241 40.038 38.000 -0.339 0.000 1.313 213 I HN 0.442 nan 8.210 nan 0.000 0.431 214 T N 7.426 121.918 114.554 -0.104 0.000 2.791 214 T HA 0.536 4.885 4.350 -0.001 0.000 0.288 214 T C -0.593 174.048 174.700 -0.098 0.000 0.999 214 T CA -0.416 61.631 62.100 -0.088 0.000 0.952 214 T CB 0.851 69.678 68.868 -0.067 0.000 0.938 214 T HN 0.267 nan 8.240 nan 0.000 0.444 215 L N 4.336 125.496 121.223 -0.105 0.000 2.298 215 L HA 0.628 4.967 4.340 -0.001 0.000 0.284 215 L C 0.394 177.203 176.870 -0.102 0.000 1.013 215 L CA -0.781 53.982 54.840 -0.129 0.000 0.824 215 L CB 1.325 43.297 42.059 -0.146 0.000 1.221 215 L HN 0.730 nan 8.230 nan 0.000 0.418 216 T N -1.882 112.606 114.554 -0.110 0.000 2.881 216 T HA 0.475 4.824 4.350 -0.001 0.000 0.290 216 T C -1.005 173.671 174.700 -0.040 0.000 1.000 216 T CA -0.665 61.416 62.100 -0.031 0.000 0.978 216 T CB 1.130 69.993 68.868 -0.009 0.000 0.997 216 T HN 0.346 nan 8.240 nan 0.000 0.443 217 W N 1.608 122.977 121.300 0.115 0.000 2.376 217 W HA 0.544 5.203 4.660 -0.001 0.000 0.322 217 W C 0.455 177.070 176.519 0.160 0.000 1.160 217 W CA -0.496 56.949 57.345 0.168 0.000 1.218 217 W CB 1.309 30.863 29.460 0.156 0.000 1.205 217 W HN 0.603 nan 8.180 nan 0.000 0.559 218 Q N 2.581 122.698 119.800 0.530 0.000 2.372 218 Q HA 0.409 4.748 4.340 -0.001 0.000 0.273 218 Q C -0.839 175.291 176.000 0.217 0.000 1.078 218 Q CA -1.254 54.724 55.803 0.293 0.000 0.806 218 Q CB 2.987 31.842 28.738 0.195 0.000 1.332 218 Q HN 0.384 nan 8.270 nan 0.000 0.435 219 R N 2.183 122.677 120.500 -0.009 0.000 2.310 219 R HA 0.165 4.504 4.340 -0.001 0.000 0.324 219 R C -1.021 175.177 176.300 -0.171 0.000 0.955 219 R CA -0.108 55.790 56.100 -0.336 0.000 0.830 219 R CB 0.528 30.481 30.300 -0.578 0.000 1.154 219 R HN 0.652 nan 8.270 nan 0.000 0.458 220 D N 3.564 123.883 120.400 -0.134 0.000 2.772 220 D HA -0.175 4.465 4.640 -0.001 0.000 0.233 220 D C 0.641 176.932 176.300 -0.015 0.000 1.143 220 D CA 1.877 55.843 54.000 -0.057 0.000 0.700 220 D CB -1.135 39.625 40.800 -0.066 0.000 1.076 220 D HN 1.074 nan 8.370 nan 0.000 0.430 221 G N -0.788 108.022 108.800 0.016 0.000 2.160 221 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.251 221 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.251 221 G C -0.151 174.742 174.900 -0.013 0.000 1.008 221 G CA 0.438 45.547 45.100 0.015 0.000 0.724 221 G HN 0.400 nan 8.290 nan 0.000 0.514 222 E N 0.942 121.136 120.200 -0.010 0.000 2.176 222 E HA 0.340 4.689 4.350 -0.001 0.000 0.267 222 E C -0.790 175.818 176.600 0.013 0.000 0.893 222 E CA -0.832 55.563 56.400 -0.010 0.000 0.761 222 E CB 1.246 30.939 29.700 -0.013 0.000 1.133 222 E HN 0.213 nan 8.360 nan 0.000 0.409 223 D N 2.757 123.161 120.400 0.007 0.000 2.472 223 D HA 0.007 4.647 4.640 -0.001 0.000 0.248 223 D C -0.106 176.234 176.300 0.067 0.000 1.174 223 D CA 0.551 54.571 54.000 0.033 0.000 0.883 223 D CB 0.563 41.367 40.800 0.006 0.000 1.149 223 D HN 0.055 nan 8.370 nan 0.000 0.488 224 Q N 1.563 121.439 119.800 0.126 0.000 2.322 224 Q HA 0.320 4.659 4.340 -0.001 0.000 0.265 224 Q C 0.341 176.424 176.000 0.139 0.000 0.985 224 Q CA -0.336 55.550 55.803 0.138 0.000 0.849 224 Q CB 1.989 30.847 28.738 0.200 0.000 1.274 224 Q HN 0.362 nan 8.270 nan 0.000 0.449 225 T N 0.087 114.695 114.554 0.091 0.000 2.964 225 T HA -0.046 4.303 4.350 -0.001 0.000 0.249 225 T C 1.485 176.218 174.700 0.056 0.000 1.000 225 T CA 0.024 62.170 62.100 0.076 0.000 0.992 225 T CB 0.399 69.296 68.868 0.049 0.000 1.087 225 T HN 0.501 nan 8.240 nan 0.000 0.489 226 Q N 1.451 121.280 119.800 0.049 0.000 2.082 226 Q HA -0.216 4.124 4.340 -0.001 0.000 0.211 226 Q C 0.465 176.475 176.000 0.017 0.000 1.002 226 Q CA 1.883 57.705 55.803 0.032 0.000 0.868 226 Q CB -0.002 28.757 28.738 0.035 0.000 0.931 226 Q HN 0.332 nan 8.270 nan 0.000 0.414 227 D N 0.051 120.457 120.400 0.009 0.000 2.559 227 D HA 0.127 4.767 4.640 -0.001 0.000 0.234 227 D C -0.791 175.480 176.300 -0.048 0.000 1.226 227 D CA 0.094 54.075 54.000 -0.032 0.000 0.830 227 D CB 0.726 41.486 40.800 -0.068 0.000 1.028 227 D HN 0.096 nan 8.370 nan 0.000 0.492 228 T N 1.169 115.728 114.554 0.007 0.000 2.806 228 T HA 0.254 4.603 4.350 -0.001 0.000 0.290 228 T C 0.285 175.021 174.700 0.060 0.000 0.966 228 T CA -0.494 61.636 62.100 0.050 0.000 1.060 228 T CB 2.142 71.094 68.868 0.140 0.000 0.927 228 T HN -0.115 nan 8.240 nan 0.000 0.485 229 E N 2.093 122.355 120.200 0.104 0.000 2.171 229 E HA 0.496 4.846 4.350 -0.001 0.000 0.271 229 E C -1.134 175.497 176.600 0.051 0.000 0.916 229 E CA -0.840 55.623 56.400 0.104 0.000 0.774 229 E CB 2.628 32.451 29.700 0.205 0.000 1.128 229 E HN 0.315 nan 8.360 nan 0.000 0.403 230 L N 3.479 124.624 121.223 -0.131 0.000 2.446 230 L HA 0.225 4.564 4.340 -0.001 0.000 0.268 230 L C -0.694 175.906 176.870 -0.450 0.000 0.975 230 L CA -0.870 53.799 54.840 -0.286 0.000 0.848 230 L CB 1.558 43.536 42.059 -0.134 0.000 1.225 230 L HN 0.309 nan 8.230 nan 0.000 0.410 231 V N 1.275 120.683 119.914 -0.843 0.000 2.924 231 V HA 0.381 4.501 4.120 -0.001 0.000 0.305 231 V C 0.523 176.383 176.094 -0.391 0.000 1.073 231 V CA -0.724 61.167 62.300 -0.682 0.000 1.098 231 V CB 0.882 32.114 31.823 -0.985 0.000 1.000 231 V HN 0.899 nan 8.190 nan 0.000 0.484 232 E N 1.562 121.614 120.200 -0.246 0.000 2.414 232 E HA 0.095 4.444 4.350 -0.001 0.000 0.263 232 E C -0.063 176.468 176.600 -0.115 0.000 1.000 232 E CA -0.292 56.019 56.400 -0.150 0.000 0.914 232 E CB 0.553 30.191 29.700 -0.103 0.000 0.948 232 E HN 0.889 nan 8.360 nan 0.000 0.444 233 T N 5.296 119.814 114.554 -0.060 0.000 2.908 233 T HA 0.020 4.370 4.350 -0.001 0.000 0.301 233 T C 0.095 174.840 174.700 0.076 0.000 1.019 233 T CA 0.277 62.400 62.100 0.037 0.000 1.152 233 T CB 0.040 68.934 68.868 0.044 0.000 0.966 233 T HN 0.422 nan 8.240 nan 0.000 0.540 234 R N 3.411 124.002 120.500 0.152 0.000 2.711 234 R HA 0.600 4.939 4.340 -0.001 0.000 0.284 234 R C -3.177 173.279 176.300 0.261 0.000 0.968 234 R CA -2.539 53.663 56.100 0.169 0.000 0.924 234 R CB 1.223 31.592 30.300 0.115 0.000 1.162 234 R HN 0.267 nan 8.270 nan 0.000 0.465 235 P HA 0.105 nan 4.420 nan 0.000 0.280 235 P C -0.069 177.184 177.300 -0.079 0.000 1.244 235 P CA -0.227 62.861 63.100 -0.021 0.000 0.784 235 P CB 1.677 33.374 31.700 -0.006 0.000 0.913 236 A N 3.153 125.860 122.820 -0.187 0.000 2.014 236 A HA 0.262 4.581 4.320 -0.001 0.000 0.218 236 A C 1.664 179.190 177.584 -0.097 0.000 1.163 236 A CA 1.644 53.618 52.037 -0.106 0.000 0.652 236 A CB -1.243 17.683 19.000 -0.122 0.000 0.808 236 A HN 0.692 nan 8.150 nan 0.000 0.449 237 G N -0.420 108.293 108.800 -0.145 0.000 2.231 237 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.206 237 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.206 237 G C 0.221 175.053 174.900 -0.113 0.000 0.996 237 G CA 0.678 45.715 45.100 -0.105 0.000 0.645 237 G HN 0.810 nan 8.290 nan 0.000 0.498 238 D N -0.076 120.239 120.400 -0.141 0.000 2.538 238 D HA 0.451 5.091 4.640 -0.001 0.000 0.231 238 D C 1.561 177.767 176.300 -0.157 0.000 1.229 238 D CA 0.277 54.205 54.000 -0.121 0.000 0.828 238 D CB -0.226 40.521 40.800 -0.090 0.000 1.035 238 D HN 1.539 nan 8.370 nan 0.000 0.495 239 G N 0.276 108.941 108.800 -0.226 0.000 2.175 239 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.244 239 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.244 239 G C 0.468 175.168 174.900 -0.333 0.000 0.982 239 G CA 0.490 45.436 45.100 -0.257 0.000 0.641 239 G HN 0.808 nan 8.290 nan 0.000 0.527 240 T N -1.625 112.702 114.554 -0.380 0.000 2.949 240 T HA 0.822 5.172 4.350 -0.001 0.000 0.287 240 T C -0.269 173.997 174.700 -0.724 0.000 1.034 240 T CA -0.883 61.012 62.100 -0.341 0.000 1.018 240 T CB 2.331 71.106 68.868 -0.154 0.000 1.135 240 T HN 0.390 nan 8.240 nan 0.000 0.532 241 F N -0.298 119.386 119.950 -0.445 0.000 2.598 241 F HA 0.636 5.162 4.527 -0.001 0.000 0.327 241 F C 0.383 175.663 175.800 -0.865 0.000 1.057 241 F CA -1.015 56.618 58.000 -0.613 0.000 0.957 241 F CB 2.371 41.025 39.000 -0.576 0.000 1.278 241 F HN 0.542 nan 8.300 nan 0.000 0.484 242 Q N 1.050 120.792 119.800 -0.095 0.000 2.423 242 Q HA 0.651 4.990 4.340 -0.001 0.000 0.278 242 Q C -1.413 174.815 176.000 0.380 0.000 1.097 242 Q CA -1.294 54.642 55.803 0.223 0.000 0.809 242 Q CB 3.751 32.659 28.738 0.283 0.000 1.391 242 Q HN 0.518 nan 8.270 nan 0.000 0.428 243 K N 1.337 122.005 120.400 0.446 0.000 2.610 243 K HA 0.424 4.744 4.320 -0.001 0.000 0.278 243 K C -2.027 174.599 176.600 0.044 0.000 0.964 243 K CA -0.603 55.776 56.287 0.154 0.000 0.859 243 K CB 1.821 34.420 32.500 0.165 0.000 1.434 243 K HN 0.755 nan 8.250 nan 0.000 0.410 244 W N 0.997 122.127 121.300 -0.283 0.000 3.033 244 W HA 0.820 5.479 4.660 -0.001 0.000 0.336 244 W C -1.837 174.516 176.519 -0.278 0.000 1.173 244 W CA -1.070 55.965 57.345 -0.516 0.000 1.185 244 W CB 1.399 30.069 29.460 -1.318 0.000 1.425 244 W HN 0.662 nan 8.180 nan 0.000 0.536 245 A N 1.657 124.632 122.820 0.259 0.000 2.356 245 A HA 0.860 5.179 4.320 -0.001 0.000 0.310 245 A C -1.207 176.818 177.584 0.735 0.000 1.075 245 A CA -0.591 51.677 52.037 0.385 0.000 0.746 245 A CB 1.211 20.310 19.000 0.165 0.000 1.221 245 A HN 1.190 nan 8.150 nan 0.000 0.443 246 A N 1.282 124.488 122.820 0.644 0.000 2.401 246 A HA 0.816 5.135 4.320 -0.001 0.000 0.310 246 A C -1.068 176.452 177.584 -0.107 0.000 1.075 246 A CA -0.647 51.558 52.037 0.279 0.000 0.746 246 A CB 1.670 20.736 19.000 0.111 0.000 1.277 246 A HN 1.960 nan 8.150 nan 0.000 0.425 247 V N 2.673 122.234 119.914 -0.588 0.000 2.709 247 V HA 0.557 4.677 4.120 -0.001 0.000 0.308 247 V C -0.921 174.830 176.094 -0.572 0.000 1.062 247 V CA -0.497 61.395 62.300 -0.681 0.000 0.901 247 V CB 2.043 33.186 31.823 -1.133 0.000 1.003 247 V HN 0.776 nan 8.190 nan 0.000 0.425 248 V N 7.409 127.088 119.914 -0.391 0.000 2.408 248 V HA 0.411 4.530 4.120 -0.001 0.000 0.267 248 V C 0.037 175.897 176.094 -0.390 0.000 1.047 248 V CA -0.093 62.002 62.300 -0.342 0.000 0.937 248 V CB 1.266 32.958 31.823 -0.219 0.000 0.999 248 V HN 0.635 nan 8.190 nan 0.000 0.472 249 V N 7.862 127.509 119.914 -0.445 0.000 2.628 249 V HA 0.442 4.561 4.120 -0.001 0.000 0.306 249 V C -2.367 173.588 176.094 -0.231 0.000 1.045 249 V CA -2.261 59.752 62.300 -0.478 0.000 0.905 249 V CB 2.394 33.778 31.823 -0.732 0.000 0.997 249 V HN 0.695 nan 8.190 nan 0.000 0.436 250 P HA 0.151 nan 4.420 nan 0.000 0.271 250 P C -0.310 176.992 177.300 0.002 0.000 1.220 250 P CA 0.032 63.124 63.100 -0.013 0.000 0.768 250 P CB 0.362 32.099 31.700 0.061 0.000 0.848 251 S N 2.578 118.283 115.700 0.008 0.000 2.575 251 S HA 0.283 4.752 4.470 -0.001 0.000 0.295 251 S C 1.626 176.265 174.600 0.064 0.000 1.267 251 S CA 1.222 59.445 58.200 0.038 0.000 1.074 251 S CB -0.647 62.580 63.200 0.044 0.000 0.829 251 S HN 0.906 nan 8.310 nan 0.000 0.497 252 G N 3.053 111.899 108.800 0.076 0.000 2.213 252 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.236 252 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.236 252 G C 0.321 175.283 174.900 0.104 0.000 0.991 252 G CA 0.117 45.267 45.100 0.083 0.000 0.629 252 G HN 0.649 nan 8.290 nan 0.000 0.517 253 Q N -0.158 119.715 119.800 0.122 0.000 2.189 253 Q HA 0.351 4.690 4.340 -0.001 0.000 0.221 253 Q C 1.577 177.736 176.000 0.264 0.000 0.848 253 Q CA -0.003 55.910 55.803 0.183 0.000 1.007 253 Q CB 0.401 29.266 28.738 0.212 0.000 1.116 253 Q HN 0.520 nan 8.270 nan 0.000 0.481 254 E N 1.259 121.576 120.200 0.196 0.000 2.070 254 E HA -0.221 4.129 4.350 -0.001 0.000 0.197 254 E C 1.381 178.193 176.600 0.353 0.000 1.004 254 E CA 1.410 57.940 56.400 0.216 0.000 0.805 254 E CB 0.117 29.953 29.700 0.226 0.000 0.744 254 E HN 0.333 nan 8.360 nan 0.000 0.451 255 Q N -0.279 119.702 119.800 0.300 0.000 2.472 255 Q HA 0.036 4.376 4.340 -0.001 0.000 0.208 255 Q C 1.489 177.622 176.000 0.221 0.000 0.958 255 Q CA 0.244 56.203 55.803 0.259 0.000 0.932 255 Q CB 0.171 29.011 28.738 0.170 0.000 1.007 255 Q HN 0.192 nan 8.270 nan 0.000 0.508 256 R N -0.557 120.079 120.500 0.227 0.000 2.307 256 R HA 0.017 4.356 4.340 -0.001 0.000 0.199 256 R C -0.239 176.045 176.300 -0.027 0.000 1.000 256 R CA 0.396 56.536 56.100 0.066 0.000 1.023 256 R CB 0.305 30.587 30.300 -0.029 0.000 0.908 256 R HN 0.120 nan 8.270 nan 0.000 0.473 257 Y N 0.246 120.654 120.300 0.180 0.000 2.387 257 Y HA 0.255 4.804 4.550 -0.001 0.000 0.336 257 Y C 0.497 176.640 175.900 0.404 0.000 1.067 257 Y CA -0.846 57.421 58.100 0.278 0.000 1.114 257 Y CB 1.932 40.501 38.460 0.181 0.000 1.208 257 Y HN -0.137 nan 8.280 nan 0.000 0.458 258 T N -1.013 113.883 114.554 0.571 0.000 2.886 258 T HA 0.451 4.800 4.350 -0.001 0.000 0.292 258 T C -1.027 173.731 174.700 0.096 0.000 1.012 258 T CA -0.836 61.446 62.100 0.303 0.000 0.982 258 T CB 1.059 70.004 68.868 0.128 0.000 1.018 258 T HN 0.788 nan 8.240 nan 0.000 0.451 259 c N 4.229 122.574 118.600 -0.426 0.000 2.319 259 c HA 0.571 5.141 4.570 -0.001 0.000 0.335 259 c C -0.280 173.488 174.090 -0.537 0.000 1.274 259 c CA -0.357 55.483 56.329 -0.815 0.000 1.806 259 c CB -0.810 40.988 42.510 -1.186 0.000 2.329 259 c HN 0.993 nan 8.230 nan 0.000 0.524 260 H N 4.441 123.327 119.070 -0.306 0.000 2.539 260 H HA 0.441 4.996 4.556 -0.001 0.000 0.332 260 H C -0.796 174.431 175.328 -0.168 0.000 1.031 260 H CA -0.362 55.583 56.048 -0.171 0.000 1.206 260 H CB 1.776 31.476 29.762 -0.104 0.000 1.446 260 H HN 0.498 nan 8.280 nan 0.000 0.496 261 V N 4.522 124.402 119.914 -0.058 0.000 2.347 261 V HA 0.166 4.286 4.120 -0.001 0.000 0.280 261 V C -0.050 176.023 176.094 -0.034 0.000 1.021 261 V CA -0.633 61.621 62.300 -0.078 0.000 0.847 261 V CB 1.472 33.236 31.823 -0.099 0.000 0.990 261 V HN 0.721 nan 8.190 nan 0.000 0.444 262 Q N 3.351 123.128 119.800 -0.039 0.000 2.322 262 Q HA 0.655 4.994 4.340 -0.001 0.000 0.265 262 Q C -1.093 174.910 176.000 0.006 0.000 0.985 262 Q CA -0.518 55.275 55.803 -0.017 0.000 0.849 262 Q CB 2.200 30.920 28.738 -0.031 0.000 1.274 262 Q HN 0.853 nan 8.270 nan 0.000 0.449 263 H N 0.037 119.051 119.070 -0.094 0.000 3.079 263 H HA 0.075 4.631 4.556 -0.001 0.000 0.356 263 H C -0.073 175.229 175.328 -0.044 0.000 1.221 263 H CA -0.376 55.613 56.048 -0.098 0.000 1.185 263 H CB 1.619 31.301 29.762 -0.132 0.000 1.882 263 H HN 0.701 nan 8.280 nan 0.000 0.543 264 E N 2.217 122.128 120.200 -0.483 0.000 2.153 264 E HA -0.107 4.242 4.350 -0.001 0.000 0.194 264 E C 1.485 178.067 176.600 -0.030 0.000 0.988 264 E CA 1.255 57.514 56.400 -0.235 0.000 0.811 264 E CB -0.173 29.358 29.700 -0.281 0.000 0.746 264 E HN 0.829 nan 8.360 nan 0.000 0.466 265 G N 0.267 109.165 108.800 0.163 0.000 2.744 265 G HA2 -0.039 3.920 3.960 -0.001 0.000 0.211 265 G HA3 -0.039 3.920 3.960 -0.001 0.000 0.211 265 G C 0.380 175.390 174.900 0.183 0.000 1.143 265 G CA -0.141 45.114 45.100 0.259 0.000 0.788 265 G HN 0.018 nan 8.290 nan 0.000 0.534 266 L N 0.973 122.291 121.223 0.159 0.000 2.265 266 L HA 0.406 4.746 4.340 -0.001 0.000 0.288 266 L C -1.132 175.771 176.870 0.055 0.000 1.058 266 L CA -2.171 52.726 54.840 0.094 0.000 0.809 266 L CB 1.829 43.938 42.059 0.083 0.000 1.179 266 L HN -0.119 nan 8.230 nan 0.000 0.429 267 P HA -0.038 nan 4.420 nan 0.000 0.217 267 P C -0.550 176.763 177.300 0.022 0.000 1.151 267 P CA 1.154 64.272 63.100 0.030 0.000 0.828 267 P CB 0.353 32.070 31.700 0.029 0.000 0.788 268 K N -1.028 119.387 120.400 0.024 0.000 2.464 268 K HA 0.421 4.740 4.320 -0.001 0.000 0.253 268 K C -2.831 173.782 176.600 0.022 0.000 0.933 268 K CA -2.361 53.938 56.287 0.020 0.000 0.801 268 K CB 1.699 34.210 32.500 0.018 0.000 1.271 268 K HN -0.247 nan 8.250 nan 0.000 0.430 269 P HA 0.020 nan 4.420 nan 0.000 0.265 269 P C -0.784 176.527 177.300 0.019 0.000 1.193 269 P CA 0.059 63.176 63.100 0.028 0.000 0.765 269 P CB 0.424 32.152 31.700 0.046 0.000 0.823 270 L N 2.719 123.938 121.223 -0.006 0.000 2.350 270 L HA 0.321 4.660 4.340 -0.001 0.000 0.275 270 L C 0.595 177.395 176.870 -0.117 0.000 1.099 270 L CA 0.039 54.854 54.840 -0.042 0.000 0.808 270 L CB 0.693 42.726 42.059 -0.043 0.000 1.149 270 L HN 0.307 nan 8.230 nan 0.000 0.442 271 T N 4.103 118.563 114.554 -0.158 0.000 2.792 271 T HA 0.601 4.950 4.350 -0.001 0.000 0.280 271 T C -0.482 174.091 174.700 -0.212 0.000 0.990 271 T CA -0.437 61.460 62.100 -0.339 0.000 0.960 271 T CB 1.304 70.000 68.868 -0.287 0.000 0.939 271 T HN 0.133 nan 8.240 nan 0.000 0.439 272 L N 3.201 124.280 121.223 -0.240 0.000 2.341 272 L HA 0.638 4.977 4.340 -0.001 0.000 0.278 272 L C 0.163 177.031 176.870 -0.003 0.000 1.005 272 L CA -0.451 54.334 54.840 -0.092 0.000 0.818 272 L CB 1.712 43.726 42.059 -0.076 0.000 1.259 272 L HN 0.422 nan 8.230 nan 0.000 0.418 273 R N 2.272 122.821 120.500 0.081 0.000 2.750 273 R HA 0.296 4.635 4.340 -0.001 0.000 0.281 273 R C -1.259 175.187 176.300 0.242 0.000 0.972 273 R CA -0.704 55.507 56.100 0.184 0.000 0.912 273 R CB 1.687 32.060 30.300 0.122 0.000 1.187 273 R HN 0.725 nan 8.270 nan 0.000 0.464 274 W N 4.367 125.755 121.300 0.147 0.000 2.210 274 W HA 0.109 4.768 4.660 -0.001 0.000 0.330 274 W C -0.894 175.658 176.519 0.055 0.000 1.334 274 W CA 0.383 57.794 57.345 0.109 0.000 1.227 274 W CB 0.833 30.364 29.460 0.118 0.000 1.178 274 W HN 0.686 nan 8.180 nan 0.000 0.560 275 E N 0.000 119.580 120.200 -1.033 0.000 2.725 275 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 275 E CA 0.000 55.895 56.400 -0.842 0.000 0.976 275 E CB 0.000 29.408 29.700 -0.486 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440