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 2f54_1_A 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 EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRW 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.780 174.900 -0.199 0.000 0.946 1 G CA 0.000 45.036 45.100 -0.106 0.000 0.502 2 S N -0.055 115.501 115.700 -0.240 0.000 2.669 2 S HA 0.760 5.230 4.470 -0.000 0.000 0.270 2 S C -0.618 173.696 174.600 -0.477 0.000 1.225 2 S CA -0.427 57.648 58.200 -0.207 0.000 0.991 2 S CB 0.750 63.894 63.200 -0.095 0.000 0.987 2 S HN 0.551 nan 8.310 nan 0.000 0.552 3 H N -0.237 118.845 119.070 0.021 0.000 2.977 3 H HA 0.694 5.250 4.556 -0.000 0.000 0.350 3 H C -0.810 174.518 175.328 -0.001 0.000 1.238 3 H CA -0.633 55.408 56.048 -0.011 0.000 1.124 3 H CB 1.840 31.546 29.762 -0.095 0.000 1.866 3 H HN 0.744 nan 8.280 nan 0.000 0.550 4 S N 0.517 116.312 115.700 0.157 0.000 2.565 4 S HA 0.453 4.923 4.470 -0.000 0.000 0.274 4 S C -1.113 173.573 174.600 0.143 0.000 1.144 4 S CA -0.984 57.292 58.200 0.127 0.000 0.849 4 S CB 2.267 65.521 63.200 0.091 0.000 1.103 4 S HN 0.572 nan 8.310 nan 0.000 0.455 5 M N 2.496 122.198 119.600 0.170 0.000 2.190 5 M HA 0.618 5.098 4.480 -0.000 0.000 0.312 5 M C -1.437 174.959 176.300 0.161 0.000 0.990 5 M CA -0.394 55.029 55.300 0.205 0.000 0.927 5 M CB 1.209 33.982 32.600 0.290 0.000 1.571 5 M HN 0.751 nan 8.290 nan 0.000 0.427 6 R N 3.731 124.259 120.500 0.046 0.000 2.740 6 R HA 0.499 4.838 4.340 -0.000 0.000 0.282 6 R C -1.957 174.085 176.300 -0.431 0.000 0.969 6 R CA -0.552 55.428 56.100 -0.200 0.000 0.918 6 R CB 1.605 31.669 30.300 -0.395 0.000 1.175 6 R HN 0.722 nan 8.270 nan 0.000 0.464 7 Y N 1.284 121.260 120.300 -0.540 0.000 2.326 7 Y HA 0.416 4.965 4.550 -0.000 0.000 0.329 7 Y C -0.607 174.700 175.900 -0.989 0.000 0.973 7 Y CA -0.570 57.126 58.100 -0.672 0.000 1.162 7 Y CB 1.400 39.463 38.460 -0.661 0.000 1.147 7 Y HN 0.384 nan 8.280 nan 0.000 0.456 8 F N 3.972 123.633 119.950 -0.482 0.000 2.443 8 F HA 0.605 5.132 4.527 -0.000 0.000 0.335 8 F C -0.848 174.524 175.800 -0.713 0.000 1.104 8 F CA -0.984 56.772 58.000 -0.406 0.000 1.013 8 F CB 0.951 39.825 39.000 -0.211 0.000 1.136 8 F HN 0.203 nan 8.300 nan 0.000 0.470 9 F N 0.481 120.437 119.950 0.011 0.000 2.529 9 F HA 0.617 5.144 4.527 -0.000 0.000 0.320 9 F C -0.166 175.500 175.800 -0.222 0.000 1.118 9 F CA -0.834 57.038 58.000 -0.214 0.000 0.915 9 F CB 2.317 41.230 39.000 -0.146 0.000 1.161 9 F HN 0.237 nan 8.300 nan 0.000 0.445 10 T N 1.250 115.685 114.554 -0.199 0.000 2.848 10 T HA 0.546 4.896 4.350 -0.000 0.000 0.285 10 T C -1.072 173.589 174.700 -0.065 0.000 0.995 10 T CA -0.856 61.183 62.100 -0.102 0.000 0.970 10 T CB 1.800 70.614 68.868 -0.090 0.000 0.976 10 T HN 0.510 nan 8.240 nan 0.000 0.441 11 S N 2.149 117.896 115.700 0.079 0.000 2.614 11 S HA 0.707 5.177 4.470 -0.000 0.000 0.288 11 S C -1.071 173.619 174.600 0.149 0.000 1.137 11 S CA -0.516 57.810 58.200 0.211 0.000 0.992 11 S CB 0.707 64.126 63.200 0.365 0.000 1.026 11 S HN 0.496 nan 8.310 nan 0.000 0.486 12 V N 4.409 124.400 119.914 0.127 0.000 2.540 12 V HA 0.608 4.728 4.120 -0.000 0.000 0.302 12 V C 0.264 176.418 176.094 0.100 0.000 1.035 12 V CA -0.869 61.482 62.300 0.086 0.000 0.873 12 V CB 1.925 33.770 31.823 0.038 0.000 0.992 12 V HN 0.966 nan 8.190 nan 0.000 0.428 13 S N 4.648 120.411 115.700 0.104 0.000 2.617 13 S HA 0.634 5.103 4.470 -0.000 0.000 0.269 13 S C -0.182 174.458 174.600 0.066 0.000 1.292 13 S CA -0.815 57.447 58.200 0.105 0.000 1.010 13 S CB 0.942 64.230 63.200 0.146 0.000 0.944 13 S HN 0.702 nan 8.310 nan 0.000 0.536 14 R N 1.662 122.198 120.500 0.059 0.000 2.443 14 R HA 0.306 4.646 4.340 -0.000 0.000 0.287 14 R C -2.252 174.070 176.300 0.037 0.000 1.425 14 R CA -1.901 54.222 56.100 0.037 0.000 1.300 14 R CB 0.782 31.102 30.300 0.033 0.000 1.129 14 R HN 0.439 nan 8.270 nan 0.000 0.577 15 P HA -0.288 nan 4.420 nan 0.000 0.235 15 P C 0.627 177.946 177.300 0.032 0.000 1.116 15 P CA 2.053 65.175 63.100 0.036 0.000 0.991 15 P CB 0.206 31.918 31.700 0.020 0.000 0.764 16 G N -2.194 106.621 108.800 0.024 0.000 5.114 16 G HA2 0.319 4.279 3.960 -0.000 0.000 0.209 16 G HA3 0.319 4.279 3.960 -0.000 0.000 0.209 16 G C -0.297 174.613 174.900 0.017 0.000 1.021 16 G CA -0.514 44.599 45.100 0.021 0.000 0.608 16 G HN 0.359 nan 8.290 nan 0.000 0.360 17 R N 0.111 120.622 120.500 0.019 0.000 2.568 17 R HA 0.564 4.904 4.340 -0.000 0.000 0.232 17 R C 0.317 176.628 176.300 0.019 0.000 1.412 17 R CA -0.232 55.877 56.100 0.015 0.000 1.492 17 R CB 0.305 30.611 30.300 0.010 0.000 1.441 17 R HN 1.448 nan 8.270 nan 0.000 0.768 18 G N 1.321 110.134 108.800 0.023 0.000 2.592 18 G HA2 -0.187 3.772 3.960 -0.000 0.000 0.684 18 G HA3 -0.187 3.772 3.960 -0.000 0.000 0.684 18 G C -0.963 173.959 174.900 0.037 0.000 1.291 18 G CA -0.836 44.280 45.100 0.027 0.000 0.891 18 G HN 0.320 nan 8.290 nan 0.000 0.544 19 E N 0.973 121.199 120.200 0.043 0.000 2.428 19 E HA 0.450 4.800 4.350 -0.000 0.000 0.257 19 E C -1.816 174.826 176.600 0.069 0.000 1.197 19 E CA -0.317 56.116 56.400 0.055 0.000 0.974 19 E CB 0.193 29.928 29.700 0.059 0.000 0.976 19 E HN 0.447 nan 8.360 nan 0.000 0.463 20 P HA 0.125 nan 4.420 nan 0.000 0.274 20 P C -0.861 176.520 177.300 0.136 0.000 1.237 20 P CA -0.233 62.932 63.100 0.109 0.000 0.793 20 P CB 0.567 32.346 31.700 0.133 0.000 0.977 21 R N 1.624 122.203 120.500 0.131 0.000 2.357 21 R HA 0.434 4.774 4.340 -0.000 0.000 0.296 21 R C -1.152 175.294 176.300 0.243 0.000 1.052 21 R CA -0.346 55.839 56.100 0.143 0.000 0.988 21 R CB 0.065 30.408 30.300 0.072 0.000 1.025 21 R HN 0.364 nan 8.270 nan 0.000 0.469 22 F N 5.569 125.570 119.950 0.084 0.000 2.507 22 F HA 0.532 5.059 4.527 -0.000 0.000 0.325 22 F C -0.969 174.905 175.800 0.123 0.000 1.116 22 F CA -0.908 57.167 58.000 0.124 0.000 0.930 22 F CB 1.112 40.236 39.000 0.206 0.000 1.146 22 F HN 0.323 nan 8.300 nan 0.000 0.447 23 I N 5.320 125.631 120.570 -0.431 0.000 2.512 23 I HA 0.606 4.776 4.170 -0.000 0.000 0.287 23 I C -1.021 174.796 176.117 -0.500 0.000 1.069 23 I CA -0.806 60.303 61.300 -0.319 0.000 1.056 23 I CB 1.821 39.712 38.000 -0.183 0.000 1.229 23 I HN 0.718 nan 8.210 nan 0.000 0.429 24 A N 6.297 128.926 122.820 -0.318 0.000 2.355 24 A HA 0.919 5.239 4.320 -0.000 0.000 0.317 24 A C -1.123 176.326 177.584 -0.226 0.000 1.094 24 A CA -0.525 51.303 52.037 -0.350 0.000 0.764 24 A CB 1.778 20.696 19.000 -0.137 0.000 1.230 24 A HN 0.416 nan 8.150 nan 0.000 0.448 25 V N 0.950 120.699 119.914 -0.276 0.000 2.841 25 V HA 0.801 4.921 4.120 -0.000 0.000 0.310 25 V C 0.431 176.401 176.094 -0.207 0.000 1.090 25 V CA -0.141 62.047 62.300 -0.186 0.000 0.930 25 V CB 2.408 34.201 31.823 -0.050 0.000 1.014 25 V HN 1.322 nan 8.190 nan 0.000 0.425 26 G N 1.840 110.364 108.800 -0.460 0.000 2.513 26 G HA2 0.716 4.676 3.960 -0.000 0.000 0.317 26 G HA3 0.716 4.676 3.960 -0.000 0.000 0.317 26 G C -1.995 172.614 174.900 -0.484 0.000 1.277 26 G CA -0.333 44.297 45.100 -0.783 0.000 0.955 26 G HN 0.418 nan 8.290 nan 0.000 0.484 27 Y N 0.067 120.355 120.300 -0.020 0.000 2.570 27 Y HA 0.621 5.171 4.550 -0.000 0.000 0.345 27 Y C -0.210 175.925 175.900 0.392 0.000 1.014 27 Y CA -0.828 57.462 58.100 0.315 0.000 1.063 27 Y CB 3.021 41.632 38.460 0.252 0.000 1.272 27 Y HN 0.384 nan 8.280 nan 0.000 0.477 28 V N 3.176 123.406 119.914 0.525 0.000 2.482 28 V HA 0.319 4.438 4.120 -0.000 0.000 0.295 28 V C -0.581 175.715 176.094 0.336 0.000 1.026 28 V CA -0.876 61.600 62.300 0.294 0.000 0.856 28 V CB 0.960 32.840 31.823 0.095 0.000 1.001 28 V HN 0.979 nan 8.190 nan 0.000 0.424 29 D N 3.099 123.662 120.400 0.271 0.000 3.685 29 D HA -0.217 4.423 4.640 -0.000 0.000 0.152 29 D C 0.430 176.901 176.300 0.284 0.000 0.966 29 D CA 1.711 55.855 54.000 0.240 0.000 1.085 29 D CB -0.301 40.669 40.800 0.284 0.000 0.521 29 D HN 0.704 nan 8.370 nan 0.000 0.543 30 D N 0.768 121.353 120.400 0.308 0.000 2.722 30 D HA 0.212 4.852 4.640 -0.000 0.000 0.239 30 D C -0.378 176.324 176.300 0.670 0.000 1.249 30 D CA 0.394 54.623 54.000 0.381 0.000 0.830 30 D CB 0.074 40.968 40.800 0.155 0.000 1.025 30 D HN 0.033 nan 8.370 nan 0.000 0.486 31 T N 0.697 115.645 114.554 0.657 0.000 2.890 31 T HA 0.148 4.498 4.350 -0.000 0.000 0.295 31 T C -0.131 174.712 174.700 0.238 0.000 0.993 31 T CA -0.594 61.792 62.100 0.477 0.000 0.979 31 T CB 2.553 71.690 68.868 0.449 0.000 0.967 31 T HN -0.008 nan 8.240 nan 0.000 0.441 32 Q N 2.456 122.114 119.800 -0.236 0.000 2.337 32 Q HA 0.284 4.624 4.340 -0.000 0.000 0.270 32 Q C -0.077 175.778 176.000 -0.241 0.000 1.002 32 Q CA 0.050 55.391 55.803 -0.771 0.000 0.888 32 Q CB 0.333 28.575 28.738 -0.828 0.000 1.222 32 Q HN 0.821 nan 8.270 nan 0.000 0.400 33 F N 2.455 122.156 119.950 -0.415 0.000 2.819 33 F HA 0.305 4.832 4.527 -0.000 0.000 0.325 33 F C -0.491 175.117 175.800 -0.321 0.000 1.041 33 F CA -0.281 57.454 58.000 -0.442 0.000 1.184 33 F CB 0.311 38.939 39.000 -0.620 0.000 1.019 33 F HN 0.216 nan 8.300 nan 0.000 0.590 34 V N 0.554 119.966 119.914 -0.836 0.000 3.160 34 V HA 0.946 5.066 4.120 -0.000 0.000 0.310 34 V C -1.252 174.645 176.094 -0.328 0.000 1.181 34 V CA -1.213 60.815 62.300 -0.453 0.000 1.047 34 V CB 1.936 33.525 31.823 -0.390 0.000 1.068 34 V HN 0.567 nan 8.190 nan 0.000 0.441 35 R N 0.977 121.398 120.500 -0.133 0.000 2.664 35 R HA 0.782 5.122 4.340 -0.000 0.000 0.260 35 R C -1.909 174.428 176.300 0.063 0.000 1.062 35 R CA -0.485 55.566 56.100 -0.082 0.000 0.902 35 R CB 1.068 31.290 30.300 -0.130 0.000 1.258 35 R HN 1.010 nan 8.270 nan 0.000 0.465 36 F N 1.345 121.249 119.950 -0.077 0.000 2.578 36 F HA 0.655 5.182 4.527 -0.000 0.000 0.311 36 F C -1.530 174.259 175.800 -0.019 0.000 1.094 36 F CA -0.657 57.335 58.000 -0.013 0.000 0.923 36 F CB 2.457 41.494 39.000 0.061 0.000 1.230 36 F HN 0.700 nan 8.300 nan 0.000 0.450 37 D N 2.703 122.582 120.400 -0.869 0.000 2.855 37 D HA 0.248 4.888 4.640 -0.000 0.000 0.241 37 D C 0.187 176.061 176.300 -0.709 0.000 1.277 37 D CA -0.195 53.477 54.000 -0.548 0.000 0.918 37 D CB 2.373 42.983 40.800 -0.317 0.000 1.462 37 D HN 0.543 nan 8.370 nan 0.000 0.559 38 S N 2.403 117.939 115.700 -0.272 0.000 2.374 38 S HA -0.191 4.279 4.470 -0.000 0.000 0.227 38 S C 0.967 175.507 174.600 -0.101 0.000 1.037 38 S CA 1.199 59.367 58.200 -0.053 0.000 1.024 38 S CB 0.031 63.314 63.200 0.138 0.000 0.861 38 S HN 0.555 nan 8.310 nan 0.000 0.456 39 D N 1.594 121.932 120.400 -0.103 0.000 2.347 39 D HA 0.320 4.959 4.640 -0.000 0.000 0.213 39 D C 0.696 176.932 176.300 -0.106 0.000 0.985 39 D CA 0.403 54.356 54.000 -0.078 0.000 0.879 39 D CB -0.285 40.483 40.800 -0.053 0.000 0.919 39 D HN 0.426 nan 8.370 nan 0.000 0.526 40 A N 0.371 123.087 122.820 -0.174 0.000 2.386 40 A HA 0.516 4.836 4.320 -0.000 0.000 0.248 40 A C 1.453 178.962 177.584 -0.126 0.000 1.082 40 A CA 0.274 52.215 52.037 -0.159 0.000 0.789 40 A CB 0.651 19.523 19.000 -0.214 0.000 1.025 40 A HN 0.131 nan 8.150 nan 0.000 0.490 41 A N 0.995 123.764 122.820 -0.086 0.000 2.067 41 A HA 0.069 4.389 4.320 -0.000 0.000 0.217 41 A C 2.346 179.905 177.584 -0.040 0.000 1.156 41 A CA 1.714 53.720 52.037 -0.052 0.000 0.683 41 A CB -0.794 18.182 19.000 -0.040 0.000 0.808 41 A HN 1.191 nan 8.150 nan 0.000 0.455 42 S N -0.947 114.718 115.700 -0.059 0.000 2.359 42 S HA -0.248 4.222 4.470 -0.000 0.000 0.222 42 S C 0.981 175.600 174.600 0.031 0.000 1.038 42 S CA 1.874 60.057 58.200 -0.027 0.000 1.051 42 S CB -0.297 62.874 63.200 -0.048 0.000 0.944 42 S HN 0.576 nan 8.310 nan 0.000 0.433 43 Q N 0.296 120.113 119.800 0.028 0.000 2.487 43 Q HA -0.123 4.217 4.340 -0.000 0.000 0.279 43 Q C -0.563 175.686 176.000 0.416 0.000 1.228 43 Q CA 0.992 56.934 55.803 0.231 0.000 0.873 43 Q CB -1.719 27.125 28.738 0.176 0.000 1.260 43 Q HN 0.712 nan 8.270 nan 0.000 0.471 44 R N -0.897 119.836 120.500 0.388 0.000 2.739 44 R HA 0.507 4.847 4.340 -0.000 0.000 0.271 44 R C 0.041 176.598 176.300 0.429 0.000 1.010 44 R CA -1.179 55.131 56.100 0.350 0.000 0.897 44 R CB 0.809 31.207 30.300 0.164 0.000 1.236 44 R HN 0.016 nan 8.270 nan 0.000 0.466 45 M N 2.220 122.037 119.600 0.362 0.000 2.246 45 M HA 0.116 4.596 4.480 -0.000 0.000 0.350 45 M C -0.162 176.290 176.300 0.254 0.000 1.406 45 M CA 0.934 56.451 55.300 0.362 0.000 1.089 45 M CB 0.214 33.037 32.600 0.371 0.000 1.782 45 M HN 0.452 nan 8.290 nan 0.000 0.457 46 E N 5.610 125.888 120.200 0.131 0.000 2.191 46 E HA 0.450 4.800 4.350 -0.000 0.000 0.274 46 E C -2.241 174.329 176.600 -0.050 0.000 0.948 46 E CA -1.833 54.528 56.400 -0.066 0.000 0.802 46 E CB 1.486 31.132 29.700 -0.090 0.000 1.137 46 E HN 0.373 nan 8.360 nan 0.000 0.397 47 P HA 0.191 nan 4.420 nan 0.000 0.279 47 P C -0.274 176.944 177.300 -0.137 0.000 1.239 47 P CA -0.275 62.776 63.100 -0.082 0.000 0.789 47 P CB 1.311 32.897 31.700 -0.190 0.000 0.933 48 R N 1.227 121.630 120.500 -0.162 0.000 2.541 48 R HA 0.525 4.865 4.340 -0.000 0.000 0.332 48 R C -0.380 175.795 176.300 -0.208 0.000 0.951 48 R CA -0.097 55.891 56.100 -0.187 0.000 1.136 48 R CB 0.434 30.602 30.300 -0.219 0.000 1.449 48 R HN 0.599 nan 8.270 nan 0.000 0.531 49 A N -0.119 122.529 122.820 -0.287 0.000 2.515 49 A HA 0.592 4.912 4.320 -0.000 0.000 0.298 49 A C -2.274 175.066 177.584 -0.407 0.000 1.059 49 A CA -1.382 50.438 52.037 -0.361 0.000 0.698 49 A CB 1.424 20.110 19.000 -0.524 0.000 1.289 49 A HN -0.036 nan 8.150 nan 0.000 0.404 50 P HA -0.115 nan 4.420 nan 0.000 0.213 50 P C 0.919 178.180 177.300 -0.064 0.000 1.170 50 P CA 1.333 64.372 63.100 -0.101 0.000 0.902 50 P CB -0.480 31.227 31.700 0.012 0.000 0.789 51 W N -0.359 120.959 121.300 0.031 0.000 1.718 51 W HA 0.118 4.778 4.660 -0.000 0.000 0.341 51 W C 1.247 177.807 176.519 0.069 0.000 1.432 51 W CA -0.673 56.696 57.345 0.040 0.000 1.578 51 W CB -0.964 28.506 29.460 0.017 0.000 1.410 51 W HN 0.028 nan 8.180 nan 0.000 0.729 52 I N -0.641 120.121 120.570 0.320 0.000 4.157 52 I HA -0.396 3.774 4.170 -0.000 0.000 0.103 52 I C 1.885 178.123 176.117 0.202 0.000 0.480 52 I CA 2.319 63.686 61.300 0.112 0.000 1.214 52 I CB -1.317 36.451 38.000 -0.386 0.000 1.076 52 I HN 0.690 nan 8.210 nan 0.000 0.181 53 E N 0.721 121.020 120.200 0.165 0.000 2.333 53 E HA -0.225 4.125 4.350 -0.000 0.000 0.198 53 E C 1.716 178.457 176.600 0.236 0.000 1.007 53 E CA 1.468 57.998 56.400 0.217 0.000 0.845 53 E CB -0.146 29.597 29.700 0.072 0.000 0.766 53 E HN 0.799 nan 8.360 nan 0.000 0.507 54 Q N 0.860 120.777 119.800 0.195 0.000 2.436 54 Q HA -0.024 4.316 4.340 -0.000 0.000 0.209 54 Q C 0.168 176.267 176.000 0.166 0.000 0.965 54 Q CA 0.477 56.380 55.803 0.167 0.000 0.910 54 Q CB 0.068 28.893 28.738 0.145 0.000 0.980 54 Q HN 0.011 nan 8.270 nan 0.000 0.491 55 E N 1.964 122.255 120.200 0.151 0.000 2.384 55 E HA 0.158 4.508 4.350 -0.000 0.000 0.266 55 E C 0.267 176.994 176.600 0.211 0.000 1.012 55 E CA 0.486 56.886 56.400 -0.000 0.000 0.901 55 E CB 0.780 30.114 29.700 -0.611 0.000 0.967 55 E HN 0.375 nan 8.360 nan 0.000 0.435 56 G N 3.208 112.119 108.800 0.184 0.000 2.651 56 G HA2 0.130 4.089 3.960 -0.000 0.000 0.260 56 G HA3 0.130 4.089 3.960 -0.000 0.000 0.260 56 G C -1.556 173.575 174.900 0.384 0.000 1.216 56 G CA -0.938 44.319 45.100 0.262 0.000 0.913 56 G HN 0.292 nan 8.290 nan 0.000 0.535 57 P HA -0.081 nan 4.420 nan 0.000 0.215 57 P C 1.517 179.002 177.300 0.308 0.000 1.153 57 P CA 1.296 64.632 63.100 0.394 0.000 0.853 57 P CB 0.179 32.021 31.700 0.237 0.000 0.788 58 E N -1.659 118.673 120.200 0.219 0.000 2.130 58 E HA -0.257 4.093 4.350 -0.000 0.000 0.196 58 E C 1.981 178.665 176.600 0.140 0.000 0.998 58 E CA 1.135 57.632 56.400 0.162 0.000 0.806 58 E CB -0.682 29.105 29.700 0.144 0.000 0.738 58 E HN 0.360 nan 8.360 nan 0.000 0.459 59 Y N -0.256 120.040 120.300 -0.007 0.000 2.163 59 Y HA -0.237 4.313 4.550 -0.000 0.000 0.288 59 Y C 1.713 177.457 175.900 -0.260 0.000 1.136 59 Y CA 1.616 59.606 58.100 -0.183 0.000 1.147 59 Y CB -0.329 37.929 38.460 -0.337 0.000 0.987 59 Y HN 0.044 nan 8.280 nan 0.000 0.509 60 W N 0.862 122.305 121.300 0.237 0.000 2.379 60 W HA -0.163 4.497 4.660 -0.000 0.000 0.307 60 W C 2.236 178.757 176.519 0.003 0.000 1.200 60 W CA 1.129 58.542 57.345 0.113 0.000 1.297 60 W CB -0.584 28.972 29.460 0.161 0.000 1.140 60 W HN 0.021 nan 8.180 nan 0.000 0.507 61 D N -0.246 120.292 120.400 0.229 0.000 2.116 61 D HA -0.163 4.477 4.640 -0.000 0.000 0.193 61 D C 2.329 178.641 176.300 0.019 0.000 0.998 61 D CA 1.942 56.013 54.000 0.118 0.000 0.836 61 D CB -1.115 39.748 40.800 0.105 0.000 0.951 61 D HN 0.223 nan 8.370 nan 0.000 0.449 62 G N 1.138 109.909 108.800 -0.049 0.000 2.453 62 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.215 62 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.215 62 G C 1.481 176.261 174.900 -0.200 0.000 1.201 62 G CA 0.608 45.632 45.100 -0.128 0.000 0.784 62 G HN 0.167 nan 8.290 nan 0.000 0.545 63 E N 0.493 120.489 120.200 -0.341 0.000 2.085 63 E HA -0.116 4.234 4.350 -0.000 0.000 0.194 63 E C 2.722 179.215 176.600 -0.178 0.000 0.994 63 E CA 1.490 57.691 56.400 -0.331 0.000 0.801 63 E CB -0.992 28.430 29.700 -0.464 0.000 0.743 63 E HN 0.342 nan 8.360 nan 0.000 0.453 64 T N 1.206 115.717 114.554 -0.072 0.000 2.720 64 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 64 T C 1.997 176.618 174.700 -0.133 0.000 1.037 64 T CA 1.728 63.792 62.100 -0.059 0.000 1.144 64 T CB -0.132 68.778 68.868 0.070 0.000 0.864 64 T HN 0.148 nan 8.240 nan 0.000 0.444 65 R N 0.913 121.362 120.500 -0.086 0.000 2.066 65 R HA -0.006 4.334 4.340 -0.000 0.000 0.232 65 R C 2.403 178.646 176.300 -0.094 0.000 1.131 65 R CA 1.351 57.406 56.100 -0.075 0.000 0.955 65 R CB -0.032 30.242 30.300 -0.043 0.000 0.851 65 R HN 0.271 nan 8.270 nan 0.000 0.432 66 K N -0.292 120.044 120.400 -0.106 0.000 2.057 66 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 66 K C 1.946 178.507 176.600 -0.066 0.000 1.049 66 K CA 1.473 57.719 56.287 -0.068 0.000 0.931 66 K CB -0.273 32.160 32.500 -0.111 0.000 0.714 66 K HN 0.083 nan 8.250 nan 0.000 0.440 67 V N 1.782 121.561 119.914 -0.224 0.000 2.759 67 V HA -0.195 3.925 4.120 -0.000 0.000 0.256 67 V C 1.709 177.660 176.094 -0.238 0.000 1.080 67 V CA 1.626 63.772 62.300 -0.258 0.000 1.101 67 V CB -0.243 31.396 31.823 -0.307 0.000 0.698 67 V HN 0.263 nan 8.190 nan 0.000 0.477 68 K N -0.157 120.073 120.400 -0.283 0.000 2.167 68 K HA 0.065 4.385 4.320 -0.000 0.000 0.203 68 K C 2.194 178.714 176.600 -0.133 0.000 1.052 68 K CA 1.098 57.248 56.287 -0.230 0.000 0.956 68 K CB -0.228 32.178 32.500 -0.157 0.000 0.735 68 K HN 0.507 nan 8.250 nan 0.000 0.451 69 A N 1.050 123.834 122.820 -0.060 0.000 1.969 69 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 69 A C 1.586 179.141 177.584 -0.048 0.000 1.169 69 A CA 1.405 53.417 52.037 -0.042 0.000 0.635 69 A CB -0.588 18.402 19.000 -0.017 0.000 0.810 69 A HN 0.247 nan 8.150 nan 0.000 0.445 70 H N 0.238 119.208 119.070 -0.166 0.000 2.389 70 H HA -0.075 4.481 4.556 -0.000 0.000 0.299 70 H C 2.701 177.813 175.328 -0.361 0.000 1.081 70 H CA 1.748 57.719 56.048 -0.128 0.000 1.345 70 H CB -0.131 29.648 29.762 0.029 0.000 1.393 70 H HN 0.658 nan 8.280 nan 0.000 0.520 71 S N -0.139 115.177 115.700 -0.640 0.000 2.387 71 S HA -0.152 4.318 4.470 -0.000 0.000 0.226 71 S C 1.998 176.378 174.600 -0.366 0.000 1.026 71 S CA 0.751 58.315 58.200 -1.059 0.000 0.972 71 S CB 0.041 62.778 63.200 -0.771 0.000 0.814 71 S HN 0.293 nan 8.310 nan 0.000 0.477 72 Q N 1.195 120.872 119.800 -0.204 0.000 2.046 72 Q HA -0.061 4.279 4.340 -0.000 0.000 0.200 72 Q C 2.431 178.377 176.000 -0.091 0.000 0.975 72 Q CA 2.059 57.798 55.803 -0.107 0.000 0.836 72 Q CB -1.263 27.424 28.738 -0.084 0.000 0.896 72 Q HN 0.672 nan 8.270 nan 0.000 0.428 73 T N 0.215 114.697 114.554 -0.121 0.000 2.665 73 T HA -0.192 4.158 4.350 -0.000 0.000 0.268 73 T C 1.578 176.197 174.700 -0.136 0.000 1.035 73 T CA 1.962 63.971 62.100 -0.152 0.000 1.151 73 T CB -0.370 68.352 68.868 -0.243 0.000 0.862 73 T HN 0.440 nan 8.240 nan 0.000 0.438 74 H N 0.047 119.083 119.070 -0.056 0.000 2.428 74 H HA 0.161 4.717 4.556 -0.000 0.000 0.296 74 H C 2.476 177.833 175.328 0.048 0.000 1.062 74 H CA 1.051 57.133 56.048 0.057 0.000 1.350 74 H CB -0.034 29.806 29.762 0.130 0.000 1.403 74 H HN 0.164 nan 8.280 nan 0.000 0.533 75 R N 0.363 120.918 120.500 0.092 0.000 2.091 75 R HA -0.128 4.212 4.340 -0.000 0.000 0.238 75 R C 1.773 178.097 176.300 0.040 0.000 1.136 75 R CA 1.375 57.513 56.100 0.063 0.000 0.959 75 R CB -0.220 30.090 30.300 0.016 0.000 0.856 75 R HN 0.171 nan 8.270 nan 0.000 0.437 76 V N 1.069 120.985 119.914 0.003 0.000 2.323 76 V HA -0.189 3.931 4.120 -0.000 0.000 0.244 76 V C 1.539 177.611 176.094 -0.038 0.000 1.041 76 V CA 1.937 64.221 62.300 -0.027 0.000 1.025 76 V CB -0.432 31.360 31.823 -0.051 0.000 0.656 76 V HN 0.339 nan 8.190 nan 0.000 0.451 77 D N 0.252 120.640 120.400 -0.020 0.000 2.203 77 D HA -0.188 4.452 4.640 -0.000 0.000 0.199 77 D C 2.065 178.359 176.300 -0.009 0.000 0.997 77 D CA 1.204 55.191 54.000 -0.021 0.000 0.863 77 D CB -0.307 40.539 40.800 0.076 0.000 0.928 77 D HN 0.334 nan 8.370 nan 0.000 0.458 78 L N 0.144 121.409 121.223 0.070 0.000 2.046 78 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 78 L C 2.495 179.367 176.870 0.003 0.000 1.077 78 L CA 1.491 56.391 54.840 0.101 0.000 0.747 78 L CB -0.519 41.629 42.059 0.149 0.000 0.896 78 L HN 0.121 nan 8.230 nan 0.000 0.432 79 G N -1.478 107.299 108.800 -0.039 0.000 2.396 79 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.214 79 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.214 79 G C 1.683 176.473 174.900 -0.183 0.000 1.166 79 G CA 1.020 46.072 45.100 -0.080 0.000 0.793 79 G HN 0.361 nan 8.290 nan 0.000 0.533 80 T N 0.502 114.901 114.554 -0.259 0.000 2.746 80 T HA -0.044 4.306 4.350 -0.000 0.000 0.267 80 T C 2.488 176.752 174.700 -0.727 0.000 1.039 80 T CA 1.312 63.123 62.100 -0.482 0.000 1.142 80 T CB -0.272 68.302 68.868 -0.490 0.000 0.866 80 T HN 0.163 nan 8.240 nan 0.000 0.444 81 L N 0.201 121.100 121.223 -0.541 0.000 2.046 81 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 81 L C 3.277 179.953 176.870 -0.324 0.000 1.077 81 L CA 1.635 56.152 54.840 -0.539 0.000 0.747 81 L CB -0.497 41.136 42.059 -0.709 0.000 0.896 81 L HN 0.259 nan 8.230 nan 0.000 0.432 82 R N -0.145 120.220 120.500 -0.224 0.000 2.096 82 R HA -0.176 4.164 4.340 -0.000 0.000 0.240 82 R C 2.331 178.589 176.300 -0.070 0.000 1.139 82 R CA 1.553 57.589 56.100 -0.106 0.000 0.952 82 R CB -1.090 29.163 30.300 -0.078 0.000 0.854 82 R HN 0.478 nan 8.270 nan 0.000 0.436 83 G N 0.582 109.288 108.800 -0.157 0.000 2.469 83 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.219 83 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.219 83 G C 0.994 175.859 174.900 -0.059 0.000 1.150 83 G CA 0.864 45.886 45.100 -0.130 0.000 0.763 83 G HN 0.259 nan 8.290 nan 0.000 0.561 84 Y N -0.380 119.816 120.300 -0.173 0.000 2.224 84 Y HA 0.002 4.552 4.550 -0.000 0.000 0.289 84 Y C 2.074 177.759 175.900 -0.357 0.000 1.146 84 Y CA 0.201 58.120 58.100 -0.302 0.000 1.182 84 Y CB -0.719 37.477 38.460 -0.441 0.000 0.983 84 Y HN 0.326 nan 8.280 nan 0.000 0.524 85 Y N -0.279 120.066 120.300 0.075 0.000 2.468 85 Y HA 0.151 4.701 4.550 -0.000 0.000 0.268 85 Y C 0.844 176.767 175.900 0.038 0.000 1.177 85 Y CA -0.411 57.724 58.100 0.059 0.000 1.265 85 Y CB -0.648 37.855 38.460 0.072 0.000 1.103 85 Y HN 0.153 nan 8.280 nan 0.000 0.522 86 N N 2.067 120.834 118.700 0.112 0.000 2.686 86 N HA -0.253 4.487 4.740 -0.000 0.000 0.261 86 N C -0.771 174.793 175.510 0.091 0.000 1.001 86 N CA -0.014 53.080 53.050 0.072 0.000 0.764 86 N CB -0.385 38.136 38.487 0.055 0.000 0.898 86 N HN 0.550 nan 8.380 nan 0.000 0.544 87 Q N 0.385 120.238 119.800 0.088 0.000 2.214 87 Q HA 0.337 4.676 4.340 -0.000 0.000 0.251 87 Q C 0.305 176.356 176.000 0.084 0.000 0.936 87 Q CA -0.560 55.300 55.803 0.096 0.000 0.894 87 Q CB 1.619 30.393 28.738 0.061 0.000 1.252 87 Q HN 0.349 nan 8.270 nan 0.000 0.448 88 S N 0.512 116.279 115.700 0.111 0.000 2.580 88 S HA -0.069 4.401 4.470 -0.000 0.000 0.261 88 S C 0.447 175.116 174.600 0.115 0.000 1.366 88 S CA 0.133 58.391 58.200 0.097 0.000 0.996 88 S CB 0.440 63.696 63.200 0.093 0.000 0.902 88 S HN 0.640 nan 8.310 nan 0.000 0.566 89 E N 1.111 121.362 120.200 0.086 0.000 2.474 89 E HA 0.181 4.531 4.350 -0.000 0.000 0.195 89 E C 1.743 178.397 176.600 0.089 0.000 1.039 89 E CA 0.408 56.861 56.400 0.088 0.000 0.881 89 E CB -0.021 29.712 29.700 0.055 0.000 0.970 89 E HN 0.651 nan 8.360 nan 0.000 0.486 90 A N 1.570 124.439 122.820 0.081 0.000 1.897 90 A HA 0.077 4.397 4.320 -0.000 0.000 0.215 90 A C 1.501 179.107 177.584 0.036 0.000 1.181 90 A CA 1.149 53.218 52.037 0.052 0.000 0.620 90 A CB -0.331 18.693 19.000 0.040 0.000 0.821 90 A HN 0.234 nan 8.150 nan 0.000 0.443 91 G N -0.222 108.602 108.800 0.039 0.000 2.389 91 G HA2 0.460 4.420 3.960 -0.000 0.000 0.328 91 G HA3 0.460 4.420 3.960 -0.000 0.000 0.328 91 G C 0.057 174.876 174.900 -0.135 0.000 1.133 91 G CA 0.394 45.451 45.100 -0.071 0.000 0.891 91 G HN 0.645 nan 8.290 nan 0.000 0.485 92 S N 0.465 116.059 115.700 -0.176 0.000 2.601 92 S HA 0.583 5.052 4.470 -0.000 0.000 0.271 92 S C -0.302 174.080 174.600 -0.363 0.000 1.305 92 S CA -0.436 57.690 58.200 -0.124 0.000 1.022 92 S CB 1.042 64.209 63.200 -0.056 0.000 0.940 92 S HN 0.687 nan 8.310 nan 0.000 0.525 93 H N -0.612 118.439 119.070 -0.032 0.000 2.907 93 H HA 0.683 5.239 4.556 -0.000 0.000 0.361 93 H C -0.600 174.661 175.328 -0.113 0.000 1.194 93 H CA -0.656 55.312 56.048 -0.133 0.000 1.152 93 H CB 2.035 31.723 29.762 -0.123 0.000 1.867 93 H HN 0.714 nan 8.280 nan 0.000 0.561 94 T N 1.315 115.805 114.554 -0.106 0.000 2.861 94 T HA 0.488 4.838 4.350 -0.000 0.000 0.287 94 T C -0.986 173.696 174.700 -0.030 0.000 1.003 94 T CA -0.677 61.394 62.100 -0.048 0.000 0.977 94 T CB 1.322 70.145 68.868 -0.076 0.000 0.996 94 T HN 0.209 nan 8.240 nan 0.000 0.448 95 V N 3.583 123.552 119.914 0.093 0.000 2.487 95 V HA 0.504 4.624 4.120 -0.000 0.000 0.298 95 V C -0.448 175.656 176.094 0.017 0.000 1.028 95 V CA -0.682 61.687 62.300 0.115 0.000 0.860 95 V CB 1.826 33.814 31.823 0.274 0.000 0.991 95 V HN 0.820 nan 8.190 nan 0.000 0.427 96 Q N 3.459 123.202 119.800 -0.096 0.000 2.394 96 Q HA 0.714 5.054 4.340 -0.000 0.000 0.273 96 Q C -0.829 175.111 176.000 -0.100 0.000 1.089 96 Q CA -0.811 54.968 55.803 -0.041 0.000 0.812 96 Q CB 3.316 32.064 28.738 0.017 0.000 1.353 96 Q HN 0.652 nan 8.270 nan 0.000 0.438 97 R N 2.135 122.706 120.500 0.118 0.000 2.651 97 R HA 0.571 4.911 4.340 -0.000 0.000 0.278 97 R C -1.818 174.664 176.300 0.303 0.000 1.010 97 R CA -0.605 55.631 56.100 0.226 0.000 0.896 97 R CB 1.663 32.192 30.300 0.381 0.000 1.211 97 R HN 0.578 nan 8.270 nan 0.000 0.456 98 M N 5.625 125.339 119.600 0.190 0.000 2.164 98 M HA 0.251 4.731 4.480 -0.000 0.000 0.260 98 M C -2.209 174.142 176.300 0.085 0.000 0.974 98 M CA -0.615 54.696 55.300 0.018 0.000 1.020 98 M CB 1.179 33.782 32.600 0.005 0.000 1.903 98 M HN 0.667 nan 8.290 nan 0.000 0.469 99 Y N 2.214 122.609 120.300 0.159 0.000 2.536 99 Y HA 0.999 5.549 4.550 -0.000 0.000 0.347 99 Y C -0.124 175.980 175.900 0.339 0.000 1.000 99 Y CA -0.556 57.715 58.100 0.284 0.000 1.051 99 Y CB 1.537 40.224 38.460 0.377 0.000 1.259 99 Y HN 0.850 nan 8.280 nan 0.000 0.468 100 G N -0.452 108.764 108.800 0.694 0.000 2.323 100 G HA2 0.461 4.421 3.960 -0.000 0.000 0.291 100 G HA3 0.461 4.421 3.960 -0.000 0.000 0.291 100 G C -1.530 173.729 174.900 0.599 0.000 1.278 100 G CA -0.401 45.056 45.100 0.594 0.000 0.860 100 G HN 1.573 nan 8.290 nan 0.000 0.504 101 c N -1.381 117.498 118.600 0.466 0.000 3.236 101 c HA 0.948 5.518 4.570 -0.000 0.000 0.312 101 c C -1.551 172.724 174.090 0.310 0.000 1.374 101 c CA -1.058 55.538 56.329 0.444 0.000 1.455 101 c CB 1.631 44.406 42.510 0.441 0.000 1.834 101 c HN 0.790 nan 8.230 nan 0.000 0.460 102 D N 0.173 120.681 120.400 0.181 0.000 2.527 102 D HA 0.741 5.381 4.640 -0.000 0.000 0.233 102 D C -0.660 175.633 176.300 -0.011 0.000 1.063 102 D CA -0.107 53.946 54.000 0.088 0.000 0.880 102 D CB 2.145 42.998 40.800 0.090 0.000 1.457 102 D HN 1.136 nan 8.370 nan 0.000 0.475 103 V N -1.852 118.087 119.914 0.042 0.000 2.925 103 V HA 0.953 5.073 4.120 -0.000 0.000 0.311 103 V C 0.541 176.695 176.094 0.099 0.000 1.104 103 V CA -0.832 61.512 62.300 0.072 0.000 0.954 103 V CB 1.478 33.369 31.823 0.113 0.000 1.022 103 V HN 0.527 nan 8.190 nan 0.000 0.427 104 G N 0.736 109.605 108.800 0.116 0.000 2.570 104 G HA2 0.332 4.292 3.960 -0.000 0.000 0.276 104 G HA3 0.332 4.292 3.960 -0.000 0.000 0.276 104 G C 0.949 175.965 174.900 0.193 0.000 1.346 104 G CA 0.281 45.445 45.100 0.107 0.000 1.034 104 G HN 1.244 nan 8.290 nan 0.000 0.512 105 S N -0.433 115.344 115.700 0.129 0.000 2.399 105 S HA -0.158 4.312 4.470 -0.000 0.000 0.231 105 S C 1.686 176.397 174.600 0.184 0.000 1.022 105 S CA 1.979 60.266 58.200 0.146 0.000 0.983 105 S CB -0.359 62.877 63.200 0.060 0.000 0.803 105 S HN 0.657 nan 8.310 nan 0.000 0.480 106 D N -1.737 118.746 120.400 0.138 0.000 2.325 106 D HA 0.013 4.653 4.640 -0.000 0.000 0.225 106 D C -0.068 176.352 176.300 0.201 0.000 1.096 106 D CA -0.174 53.858 54.000 0.052 0.000 0.844 106 D CB -0.694 40.118 40.800 0.021 0.000 0.925 106 D HN 0.434 nan 8.370 nan 0.000 0.513 107 W N -0.174 121.167 121.300 0.068 0.000 2.869 107 W HA -0.234 4.425 4.660 -0.000 0.000 0.285 107 W C 0.204 176.765 176.519 0.069 0.000 1.098 107 W CA -0.537 56.850 57.345 0.070 0.000 0.571 107 W CB -2.428 27.052 29.460 0.034 0.000 2.131 107 W HN 0.073 nan 8.180 nan 0.000 1.367 108 R N 0.606 121.263 120.500 0.262 0.000 2.490 108 R HA 0.486 4.826 4.340 -0.000 0.000 0.278 108 R C 0.260 176.680 176.300 0.200 0.000 1.069 108 R CA -0.608 55.612 56.100 0.200 0.000 1.080 108 R CB 0.060 30.442 30.300 0.137 0.000 1.030 108 R HN -0.116 nan 8.270 nan 0.000 0.491 109 F N 3.566 123.560 119.950 0.073 0.000 2.553 109 F HA 0.072 4.599 4.527 -0.001 0.000 0.356 109 F C 0.082 175.912 175.800 0.049 0.000 1.142 109 F CA 0.349 58.383 58.000 0.057 0.000 1.322 109 F CB 0.464 39.486 39.000 0.036 0.000 1.126 109 F HN 0.442 nan 8.300 nan 0.000 0.599 110 L N 3.024 123.669 121.223 -0.965 0.000 2.691 110 L HA 0.400 4.740 4.340 -0.000 0.000 0.185 110 L C -0.248 176.121 176.870 -0.835 0.000 1.081 110 L CA 0.303 54.761 54.840 -0.635 0.000 0.865 110 L CB -0.382 41.496 42.059 -0.301 0.000 1.370 110 L HN 0.603 nan 8.230 nan 0.000 0.488 111 R N -1.054 118.866 120.500 -0.967 0.000 2.774 111 R HA 0.702 5.042 4.340 -0.000 0.000 0.272 111 R C -0.988 175.056 176.300 -0.428 0.000 1.000 111 R CA -0.185 55.549 56.100 -0.611 0.000 0.906 111 R CB 1.939 31.989 30.300 -0.418 0.000 1.227 111 R HN 0.119 nan 8.270 nan 0.000 0.468 112 G N 0.955 109.594 108.800 -0.267 0.000 2.612 112 G HA2 0.652 4.611 3.960 -0.000 0.000 0.298 112 G HA3 0.652 4.611 3.960 -0.000 0.000 0.298 112 G C -1.858 172.909 174.900 -0.222 0.000 1.336 112 G CA -0.364 44.770 45.100 0.057 0.000 0.953 112 G HN 0.363 nan 8.290 nan 0.000 0.482 113 Y N 0.086 120.553 120.300 0.279 0.000 2.534 113 Y HA 0.610 5.160 4.550 -0.000 0.000 0.345 113 Y C -0.450 175.696 175.900 0.410 0.000 1.031 113 Y CA -1.113 57.156 58.100 0.281 0.000 1.022 113 Y CB 2.940 41.535 38.460 0.225 0.000 1.292 113 Y HN 0.635 nan 8.280 nan 0.000 0.459 114 H N 2.613 121.967 119.070 0.474 0.000 3.221 114 H HA 0.315 4.871 4.556 -0.000 0.000 0.324 114 H C -1.823 173.832 175.328 0.545 0.000 1.212 114 H CA -0.446 55.910 56.048 0.514 0.000 1.624 114 H CB 1.027 31.058 29.762 0.449 0.000 1.899 114 H HN 0.953 nan 8.280 nan 0.000 0.538 115 Q N 3.098 123.111 119.800 0.354 0.000 2.351 115 Q HA 0.420 4.760 4.340 -0.000 0.000 0.273 115 Q C -1.474 174.788 176.000 0.436 0.000 1.077 115 Q CA -1.097 54.966 55.803 0.434 0.000 0.843 115 Q CB 3.362 32.309 28.738 0.348 0.000 1.367 115 Q HN 0.490 nan 8.270 nan 0.000 0.449 116 Y N -0.352 120.173 120.300 0.374 0.000 2.504 116 Y HA 0.684 5.233 4.550 -0.000 0.000 0.344 116 Y C -1.660 174.460 175.900 0.366 0.000 1.023 116 Y CA -0.591 57.738 58.100 0.382 0.000 1.020 116 Y CB 2.002 40.753 38.460 0.485 0.000 1.282 116 Y HN 0.750 nan 8.280 nan 0.000 0.454 117 A N 3.729 126.658 122.820 0.183 0.000 2.498 117 A HA 0.694 5.014 4.320 -0.000 0.000 0.298 117 A C -2.643 175.069 177.584 0.214 0.000 1.075 117 A CA -0.599 51.593 52.037 0.259 0.000 0.714 117 A CB 1.345 20.445 19.000 0.167 0.000 1.299 117 A HN 0.691 nan 8.150 nan 0.000 0.407 118 Y N 1.083 121.465 120.300 0.136 0.000 2.346 118 Y HA 0.451 5.001 4.550 -0.000 0.000 0.332 118 Y C -0.255 175.678 175.900 0.055 0.000 0.985 118 Y CA -0.675 57.465 58.100 0.067 0.000 1.112 118 Y CB 1.318 39.807 38.460 0.048 0.000 1.170 118 Y HN 0.883 nan 8.280 nan 0.000 0.447 119 D N 4.290 124.437 120.400 -0.421 0.000 2.837 119 D HA -0.189 4.451 4.640 -0.000 0.000 0.230 119 D C 1.121 177.354 176.300 -0.111 0.000 1.152 119 D CA 2.023 55.830 54.000 -0.322 0.000 0.736 119 D CB -1.221 39.338 40.800 -0.403 0.000 1.084 119 D HN 1.329 nan 8.370 nan 0.000 0.429 120 G N -0.287 108.488 108.800 -0.041 0.000 2.157 120 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.248 120 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.248 120 G C 0.147 175.076 174.900 0.048 0.000 0.979 120 G CA 0.792 45.894 45.100 0.002 0.000 0.650 120 G HN 0.736 nan 8.290 nan 0.000 0.529 121 K N 0.231 120.685 120.400 0.089 0.000 2.375 121 K HA 0.620 4.940 4.320 -0.000 0.000 0.249 121 K C -1.085 175.645 176.600 0.217 0.000 0.942 121 K CA -1.126 55.240 56.287 0.133 0.000 0.806 121 K CB 1.988 34.559 32.500 0.120 0.000 1.227 121 K HN -0.100 nan 8.250 nan 0.000 0.430 122 D N 1.661 122.188 120.400 0.211 0.000 2.506 122 D HA -0.079 4.561 4.640 -0.000 0.000 0.234 122 D C -0.120 176.392 176.300 0.354 0.000 1.143 122 D CA 0.513 54.673 54.000 0.268 0.000 0.871 122 D CB 0.361 41.286 40.800 0.207 0.000 1.190 122 D HN 0.651 nan 8.370 nan 0.000 0.459 123 Y N 2.090 122.554 120.300 0.272 0.000 2.886 123 Y HA 0.386 4.936 4.550 -0.000 0.000 0.244 123 Y C -0.009 175.999 175.900 0.181 0.000 1.017 123 Y CA -0.044 58.213 58.100 0.261 0.000 1.389 123 Y CB 0.700 39.392 38.460 0.387 0.000 1.477 123 Y HN 0.417 nan 8.280 nan 0.000 0.466 124 I N 0.788 121.542 120.570 0.308 0.000 2.827 124 I HA 0.680 4.850 4.170 -0.000 0.000 0.298 124 I C -1.891 174.495 176.117 0.448 0.000 1.235 124 I CA -0.966 60.441 61.300 0.180 0.000 1.021 124 I CB 2.149 40.064 38.000 -0.142 0.000 1.259 124 I HN 0.202 nan 8.210 nan 0.000 0.427 125 A N 5.723 128.838 122.820 0.492 0.000 2.574 125 A HA 0.620 4.939 4.320 -0.000 0.000 0.297 125 A C -1.937 175.979 177.584 0.553 0.000 1.062 125 A CA -0.526 51.854 52.037 0.572 0.000 0.686 125 A CB 1.604 20.840 19.000 0.394 0.000 1.285 125 A HN 0.642 nan 8.150 nan 0.000 0.403 126 L N 2.194 123.687 121.223 0.449 0.000 2.361 126 L HA 0.312 4.651 4.340 -0.000 0.000 0.278 126 L C 0.467 177.332 176.870 -0.008 0.000 1.113 126 L CA 0.070 54.888 54.840 -0.036 0.000 0.849 126 L CB 0.105 42.070 42.059 -0.157 0.000 1.155 126 L HN 0.620 nan 8.230 nan 0.000 0.452 127 K N 3.619 123.968 120.400 -0.084 0.000 2.286 127 K HA -0.072 4.248 4.320 -0.000 0.000 0.256 127 K C 0.950 177.509 176.600 -0.068 0.000 0.999 127 K CA 0.093 56.356 56.287 -0.039 0.000 0.908 127 K CB 0.439 32.909 32.500 -0.050 0.000 0.981 127 K HN 0.741 nan 8.250 nan 0.000 0.500 128 E N 1.280 121.450 120.200 -0.050 0.000 2.209 128 E HA -0.227 4.123 4.350 -0.000 0.000 0.196 128 E C 0.626 177.193 176.600 -0.055 0.000 0.993 128 E CA 1.635 57.991 56.400 -0.073 0.000 0.819 128 E CB 0.108 29.770 29.700 -0.063 0.000 0.745 128 E HN 0.542 nan 8.360 nan 0.000 0.477 129 D N 0.234 120.602 120.400 -0.053 0.000 2.378 129 D HA -0.160 4.479 4.640 -0.000 0.000 0.227 129 D C 0.650 176.910 176.300 -0.066 0.000 1.012 129 D CA 0.172 54.146 54.000 -0.044 0.000 0.905 129 D CB -0.054 40.719 40.800 -0.044 0.000 0.895 129 D HN 0.144 nan 8.370 nan 0.000 0.532 130 L N -0.792 120.370 121.223 -0.103 0.000 3.839 130 L HA -0.273 4.066 4.340 -0.000 0.000 0.416 130 L C 0.676 177.423 176.870 -0.204 0.000 1.195 130 L CA 0.803 55.555 54.840 -0.147 0.000 0.946 130 L CB -2.567 39.456 42.059 -0.060 0.000 1.891 130 L HN 0.417 nan 8.230 nan 0.000 0.963 131 R N -1.852 118.508 120.500 -0.232 0.000 2.582 131 R HA 0.249 4.589 4.340 -0.000 0.000 0.285 131 R C 0.635 176.790 176.300 -0.242 0.000 0.940 131 R CA 0.766 56.748 56.100 -0.196 0.000 1.072 131 R CB 1.005 31.249 30.300 -0.093 0.000 1.527 131 R HN 0.474 nan 8.270 nan 0.000 0.538 132 S N -0.994 114.498 115.700 -0.346 0.000 2.651 132 S HA 0.626 5.096 4.470 -0.000 0.000 0.279 132 S C -1.386 172.968 174.600 -0.409 0.000 1.148 132 S CA -0.985 57.056 58.200 -0.265 0.000 0.837 132 S CB 1.452 64.616 63.200 -0.060 0.000 1.138 132 S HN 0.174 nan 8.310 nan 0.000 0.478 133 W N -0.076 121.264 121.300 0.067 0.000 2.850 133 W HA 0.690 5.350 4.660 -0.000 0.000 0.349 133 W C -0.669 175.879 176.519 0.048 0.000 1.133 133 W CA -0.648 56.748 57.345 0.084 0.000 1.117 133 W CB 1.675 31.192 29.460 0.096 0.000 1.442 133 W HN 0.597 nan 8.180 nan 0.000 0.575 134 T N 1.892 116.639 114.554 0.323 0.000 2.864 134 T HA 0.604 4.954 4.350 -0.000 0.000 0.299 134 T C -0.590 174.182 174.700 0.121 0.000 1.011 134 T CA -0.511 61.695 62.100 0.176 0.000 0.975 134 T CB 0.781 69.739 68.868 0.149 0.000 0.962 134 T HN 0.518 nan 8.240 nan 0.000 0.448 135 A N 2.249 125.082 122.820 0.022 0.000 2.276 135 A HA 0.744 5.064 4.320 -0.000 0.000 0.300 135 A C 1.429 178.971 177.584 -0.070 0.000 1.235 135 A CA -0.430 51.543 52.037 -0.107 0.000 0.867 135 A CB 0.310 19.192 19.000 -0.196 0.000 1.137 135 A HN 0.978 nan 8.150 nan 0.000 0.527 136 A N 2.616 125.400 122.820 -0.061 0.000 1.902 136 A HA 0.147 4.467 4.320 -0.000 0.000 0.217 136 A C 0.851 178.434 177.584 -0.003 0.000 1.181 136 A CA 1.967 54.011 52.037 0.012 0.000 0.623 136 A CB -0.386 18.665 19.000 0.085 0.000 0.818 136 A HN 0.919 nan 8.150 nan 0.000 0.443 137 D N -4.728 115.639 120.400 -0.054 0.000 2.732 137 D HA 0.374 5.014 4.640 -0.000 0.000 0.292 137 D C 0.372 176.595 176.300 -0.130 0.000 1.135 137 D CA -0.580 53.402 54.000 -0.030 0.000 1.071 137 D CB 0.149 41.005 40.800 0.093 0.000 1.457 137 D HN -0.113 nan 8.370 nan 0.000 0.547 138 M N 0.464 119.998 119.600 -0.110 0.000 2.279 138 M HA 0.106 4.586 4.480 -0.000 0.000 0.264 138 M C 1.650 177.764 176.300 -0.310 0.000 1.062 138 M CA 2.028 57.220 55.300 -0.180 0.000 1.099 138 M CB -0.885 31.636 32.600 -0.131 0.000 1.394 138 M HN 0.586 nan 8.290 nan 0.000 0.426 139 A N -0.404 122.205 122.820 -0.352 0.000 1.902 139 A HA 0.067 4.387 4.320 -0.000 0.000 0.217 139 A C 2.324 179.531 177.584 -0.628 0.000 1.181 139 A CA 1.828 53.539 52.037 -0.543 0.000 0.623 139 A CB -1.355 17.256 19.000 -0.649 0.000 0.818 139 A HN 0.603 nan 8.150 nan 0.000 0.443 140 A N -1.078 121.341 122.820 -0.669 0.000 2.067 140 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 140 A C 2.013 179.218 177.584 -0.632 0.000 1.158 140 A CA 1.328 52.769 52.037 -0.992 0.000 0.661 140 A CB -0.410 17.904 19.000 -1.144 0.000 0.801 140 A HN 0.554 nan 8.150 nan 0.000 0.452 141 Q N -0.448 119.079 119.800 -0.456 0.000 2.135 141 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 141 Q C 2.072 177.862 176.000 -0.350 0.000 0.981 141 Q CA 2.081 57.688 55.803 -0.326 0.000 0.856 141 Q CB -0.798 27.785 28.738 -0.259 0.000 0.902 141 Q HN 0.666 nan 8.270 nan 0.000 0.425 142 T N 0.683 114.948 114.554 -0.483 0.000 2.737 142 T HA -0.092 4.258 4.350 -0.000 0.000 0.265 142 T C 1.951 176.379 174.700 -0.453 0.000 1.038 142 T CA 1.738 63.551 62.100 -0.478 0.000 1.144 142 T CB -0.311 68.102 68.868 -0.757 0.000 0.866 142 T HN 0.321 nan 8.240 nan 0.000 0.434 143 T N 1.652 115.842 114.554 -0.606 0.000 2.788 143 T HA -0.087 4.263 4.350 -0.000 0.000 0.268 143 T C 1.955 176.062 174.700 -0.989 0.000 1.044 143 T CA 1.222 62.854 62.100 -0.779 0.000 1.139 143 T CB -0.142 68.218 68.868 -0.847 0.000 0.867 143 T HN 0.398 nan 8.240 nan 0.000 0.454 144 K N 0.208 120.175 120.400 -0.722 0.000 2.057 144 K HA -0.178 4.142 4.320 -0.000 0.000 0.206 144 K C 2.310 178.740 176.600 -0.282 0.000 1.050 144 K CA 1.163 57.125 56.287 -0.543 0.000 0.935 144 K CB -0.268 32.044 32.500 -0.315 0.000 0.715 144 K HN 0.448 nan 8.250 nan 0.000 0.439 145 H N 1.742 120.641 119.070 -0.284 0.000 2.353 145 H HA -0.125 4.431 4.556 -0.000 0.000 0.300 145 H C 1.602 176.849 175.328 -0.134 0.000 1.090 145 H CA 2.228 58.172 56.048 -0.173 0.000 1.327 145 H CB 0.220 29.881 29.762 -0.168 0.000 1.383 145 H HN 0.334 nan 8.280 nan 0.000 0.508 146 K N -0.957 119.364 120.400 -0.133 0.000 2.365 146 K HA -0.066 4.254 4.320 -0.000 0.000 0.197 146 K C 1.846 178.461 176.600 0.025 0.000 1.042 146 K CA 0.660 56.897 56.287 -0.084 0.000 0.987 146 K CB -0.175 32.333 32.500 0.013 0.000 0.779 146 K HN 0.153 nan 8.250 nan 0.000 0.484 147 W N 3.281 124.383 121.300 -0.330 0.000 2.443 147 W HA -0.010 4.650 4.660 -0.000 0.000 0.296 147 W C 1.942 178.327 176.519 -0.224 0.000 1.202 147 W CA 0.974 58.100 57.345 -0.363 0.000 1.312 147 W CB -0.372 28.657 29.460 -0.719 0.000 1.120 147 W HN 0.345 nan 8.180 nan 0.000 0.536 148 E N -0.399 119.815 120.200 0.024 0.000 2.274 148 E HA -0.033 4.316 4.350 -0.000 0.000 0.194 148 E C 2.058 178.498 176.600 -0.267 0.000 0.996 148 E CA 1.251 57.652 56.400 0.002 0.000 0.840 148 E CB -0.590 29.148 29.700 0.063 0.000 0.772 148 E HN 0.094 nan 8.360 nan 0.000 0.491 149 A N 2.085 124.717 122.820 -0.313 0.000 1.872 149 A HA 0.170 4.490 4.320 -0.000 0.000 0.214 149 A C 2.354 179.685 177.584 -0.422 0.000 1.187 149 A CA 1.246 53.054 52.037 -0.382 0.000 0.614 149 A CB -0.417 18.398 19.000 -0.309 0.000 0.826 149 A HN 0.338 nan 8.150 nan 0.000 0.442 150 A N -1.033 121.644 122.820 -0.238 0.000 2.310 150 A HA 0.247 4.566 4.320 -0.000 0.000 0.230 150 A C 0.432 177.968 177.584 -0.080 0.000 1.294 150 A CA 0.148 52.100 52.037 -0.141 0.000 0.898 150 A CB -0.942 18.005 19.000 -0.088 0.000 0.917 150 A HN 0.575 nan 8.150 nan 0.000 0.491 151 H N -1.598 117.467 119.070 -0.008 0.000 2.636 151 H HA -0.164 4.391 4.556 -0.000 0.000 0.312 151 H C 1.413 176.738 175.328 -0.004 0.000 1.106 151 H CA 0.627 56.681 56.048 0.010 0.000 1.139 151 H CB -2.081 27.674 29.762 -0.012 0.000 1.423 151 H HN 0.335 nan 8.280 nan 0.000 0.407 152 V N 0.425 120.363 119.914 0.041 0.000 2.219 152 V HA -0.355 3.765 4.120 -0.000 0.000 0.248 152 V C 2.736 178.874 176.094 0.074 0.000 1.053 152 V CA 2.522 64.788 62.300 -0.057 0.000 1.009 152 V CB -0.945 30.692 31.823 -0.311 0.000 0.636 152 V HN 0.720 nan 8.190 nan 0.000 0.445 153 A N -0.366 122.625 122.820 0.285 0.000 1.927 153 A HA -0.321 3.999 4.320 -0.000 0.000 0.220 153 A C 2.135 179.710 177.584 -0.016 0.000 1.185 153 A CA 2.331 54.392 52.037 0.040 0.000 0.639 153 A CB -0.648 18.264 19.000 -0.148 0.000 0.820 153 A HN 0.702 nan 8.150 nan 0.000 0.451 154 E N -0.636 119.588 120.200 0.040 0.000 2.085 154 E HA -0.221 4.128 4.350 -0.000 0.000 0.194 154 E C 2.278 178.872 176.600 -0.011 0.000 0.994 154 E CA 1.266 57.674 56.400 0.012 0.000 0.801 154 E CB -0.187 29.536 29.700 0.038 0.000 0.743 154 E HN 0.625 nan 8.360 nan 0.000 0.453 155 Q N 0.500 120.293 119.800 -0.011 0.000 2.079 155 Q HA -0.092 4.248 4.340 -0.000 0.000 0.200 155 Q C 2.489 178.466 176.000 -0.038 0.000 0.974 155 Q CA 0.921 56.703 55.803 -0.036 0.000 0.840 155 Q CB -0.281 28.418 28.738 -0.066 0.000 0.898 155 Q HN 0.378 nan 8.270 nan 0.000 0.430 156 L N 0.432 121.620 121.223 -0.057 0.000 2.012 156 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 156 L C 2.590 179.482 176.870 0.037 0.000 1.073 156 L CA 1.008 55.831 54.840 -0.029 0.000 0.748 156 L CB -0.584 41.434 42.059 -0.069 0.000 0.891 156 L HN 0.184 nan 8.230 nan 0.000 0.431 157 R N 0.268 120.760 120.500 -0.014 0.000 2.224 157 R HA -0.315 4.025 4.340 -0.000 0.000 0.251 157 R C 2.251 178.534 176.300 -0.029 0.000 1.123 157 R CA 2.086 58.165 56.100 -0.034 0.000 0.944 157 R CB -1.291 28.976 30.300 -0.054 0.000 0.910 157 R HN 0.474 nan 8.270 nan 0.000 0.440 158 A N 0.259 123.074 122.820 -0.008 0.000 1.896 158 A HA -0.276 4.044 4.320 -0.000 0.000 0.220 158 A C 2.152 179.762 177.584 0.042 0.000 1.206 158 A CA 1.976 54.014 52.037 0.003 0.000 0.647 158 A CB -1.004 18.009 19.000 0.021 0.000 0.828 158 A HN 0.547 nan 8.150 nan 0.000 0.455 159 Y N 0.307 120.592 120.300 -0.025 0.000 2.092 159 Y HA -0.128 4.422 4.550 -0.000 0.000 0.282 159 Y C 2.136 178.070 175.900 0.058 0.000 1.126 159 Y CA 1.960 60.073 58.100 0.022 0.000 1.111 159 Y CB -0.454 38.005 38.460 -0.001 0.000 0.987 159 Y HN 0.214 nan 8.280 nan 0.000 0.489 160 L N 0.049 121.362 121.223 0.149 0.000 1.989 160 L HA -0.246 4.094 4.340 -0.000 0.000 0.211 160 L C 2.404 179.219 176.870 -0.091 0.000 1.071 160 L CA 2.078 56.987 54.840 0.116 0.000 0.749 160 L CB -0.738 41.483 42.059 0.269 0.000 0.890 160 L HN 0.230 nan 8.230 nan 0.000 0.431 161 E N -0.515 119.517 120.200 -0.280 0.000 2.333 161 E HA -0.109 4.241 4.350 -0.000 0.000 0.198 161 E C 1.433 177.768 176.600 -0.441 0.000 1.007 161 E CA 1.133 57.125 56.400 -0.680 0.000 0.845 161 E CB 0.139 29.568 29.700 -0.452 0.000 0.766 161 E HN 0.498 nan 8.360 nan 0.000 0.507 162 G N -2.086 106.575 108.800 -0.232 0.000 2.579 162 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.160 162 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.160 162 G C 1.289 176.126 174.900 -0.105 0.000 1.386 162 G CA 0.396 45.410 45.100 -0.144 0.000 0.713 162 G HN 0.174 nan 8.290 nan 0.000 0.688 163 T N 1.051 115.553 114.554 -0.086 0.000 2.620 163 T HA -0.311 4.039 4.350 -0.000 0.000 0.267 163 T C 2.298 176.987 174.700 -0.018 0.000 1.044 163 T CA 1.923 64.028 62.100 0.009 0.000 1.161 163 T CB -0.865 68.057 68.868 0.090 0.000 0.862 163 T HN 0.431 nan 8.240 nan 0.000 0.438 164 c N 1.823 120.172 118.600 -0.419 0.000 2.398 164 c HA -0.111 4.459 4.570 -0.000 0.000 0.276 164 c C 2.951 177.072 174.090 0.051 0.000 1.222 164 c CA 1.446 57.623 56.329 -0.254 0.000 1.746 164 c CB -1.398 40.926 42.510 -0.311 0.000 2.039 164 c HN 0.569 nan 8.230 nan 0.000 0.470 165 V N -0.702 119.230 119.914 0.031 0.000 2.591 165 V HA -0.061 4.059 4.120 -0.000 0.000 0.249 165 V C 2.180 178.257 176.094 -0.028 0.000 1.053 165 V CA 2.212 64.547 62.300 0.058 0.000 1.068 165 V CB -1.061 30.844 31.823 0.136 0.000 0.689 165 V HN 0.629 nan 8.190 nan 0.000 0.462 166 E N 0.017 120.179 120.200 -0.064 0.000 2.038 166 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 166 E C 1.854 178.273 176.600 -0.302 0.000 1.000 166 E CA 2.180 58.469 56.400 -0.185 0.000 0.803 166 E CB -0.356 29.201 29.700 -0.238 0.000 0.750 166 E HN 0.775 nan 8.360 nan 0.000 0.448 167 W N 0.806 121.973 121.300 -0.220 0.000 2.342 167 W HA -0.178 4.482 4.660 -0.000 0.000 0.297 167 W C 2.235 178.379 176.519 -0.624 0.000 1.213 167 W CA 0.351 57.426 57.345 -0.451 0.000 1.251 167 W CB -0.532 28.763 29.460 -0.276 0.000 1.136 167 W HN 0.153 nan 8.180 nan 0.000 0.526 168 L N 1.224 122.392 121.223 -0.092 0.000 2.012 168 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 168 L C 2.303 178.934 176.870 -0.399 0.000 1.073 168 L CA 1.922 56.681 54.840 -0.134 0.000 0.748 168 L CB -1.019 41.007 42.059 -0.054 0.000 0.891 168 L HN -0.034 nan 8.230 nan 0.000 0.431 169 R N -0.824 119.417 120.500 -0.431 0.000 2.105 169 R HA -0.193 4.147 4.340 -0.000 0.000 0.239 169 R C 2.423 178.450 176.300 -0.455 0.000 1.135 169 R CA 1.617 57.358 56.100 -0.600 0.000 0.967 169 R CB -0.528 29.646 30.300 -0.210 0.000 0.861 169 R HN 0.425 nan 8.270 nan 0.000 0.442 170 R N 0.376 120.637 120.500 -0.398 0.000 2.070 170 R HA -0.185 4.155 4.340 -0.000 0.000 0.233 170 R C 1.840 177.969 176.300 -0.284 0.000 1.137 170 R CA 1.729 57.616 56.100 -0.356 0.000 0.945 170 R CB -0.283 29.707 30.300 -0.518 0.000 0.845 170 R HN 0.189 nan 8.270 nan 0.000 0.430 171 Y N 0.907 121.045 120.300 -0.270 0.000 2.293 171 Y HA -0.122 4.428 4.550 -0.000 0.000 0.291 171 Y C 2.165 177.598 175.900 -0.778 0.000 1.137 171 Y CA 0.754 58.532 58.100 -0.535 0.000 1.202 171 Y CB -0.551 37.523 38.460 -0.643 0.000 0.990 171 Y HN 0.070 nan 8.280 nan 0.000 0.537 172 L N 0.218 121.117 121.223 -0.540 0.000 2.046 172 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 172 L C 2.395 179.068 176.870 -0.328 0.000 1.077 172 L CA 2.046 56.514 54.840 -0.619 0.000 0.747 172 L CB -0.475 40.938 42.059 -1.076 0.000 0.896 172 L HN 0.385 nan 8.230 nan 0.000 0.432 173 E N -0.874 119.225 120.200 -0.168 0.000 2.318 173 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 173 E C 1.364 177.938 176.600 -0.044 0.000 0.998 173 E CA 0.747 57.164 56.400 0.028 0.000 0.859 173 E CB -0.310 29.489 29.700 0.164 0.000 0.812 173 E HN 0.597 nan 8.360 nan 0.000 0.492 174 N N 0.742 119.383 118.700 -0.098 0.000 2.409 174 N HA -0.019 4.721 4.740 -0.000 0.000 0.179 174 N C 1.535 177.005 175.510 -0.067 0.000 1.032 174 N CA 0.662 53.698 53.050 -0.023 0.000 0.898 174 N CB 0.165 38.702 38.487 0.084 0.000 0.971 174 N HN 0.248 nan 8.380 nan 0.000 0.441 175 G N 0.459 109.059 108.800 -0.333 0.000 3.233 175 G HA2 0.045 4.005 3.960 -0.000 0.000 0.234 175 G HA3 0.045 4.005 3.960 -0.000 0.000 0.234 175 G C 0.967 175.734 174.900 -0.222 0.000 1.137 175 G CA -0.275 44.555 45.100 -0.450 0.000 0.763 175 G HN 0.078 nan 8.290 nan 0.000 0.549 176 K N 0.668 120.997 120.400 -0.118 0.000 2.056 176 K HA -0.297 4.022 4.320 -0.000 0.000 0.225 176 K C 2.117 178.714 176.600 -0.005 0.000 1.053 176 K CA 2.236 58.506 56.287 -0.029 0.000 0.966 176 K CB -0.104 32.404 32.500 0.014 0.000 0.735 176 K HN 0.221 nan 8.250 nan 0.000 0.455 177 E N -0.460 119.745 120.200 0.008 0.000 2.273 177 E HA -0.140 4.210 4.350 -0.000 0.000 0.198 177 E C 1.781 178.393 176.600 0.019 0.000 1.002 177 E CA 1.631 58.046 56.400 0.026 0.000 0.828 177 E CB -0.049 29.673 29.700 0.037 0.000 0.747 177 E HN 0.345 nan 8.360 nan 0.000 0.491 178 T N -0.663 113.895 114.554 0.007 0.000 3.111 178 T HA 0.189 4.539 4.350 -0.000 0.000 0.236 178 T C 1.753 176.429 174.700 -0.040 0.000 0.984 178 T CA 0.070 62.165 62.100 -0.008 0.000 1.195 178 T CB -0.034 68.902 68.868 0.113 0.000 0.929 178 T HN -0.027 nan 8.240 nan 0.000 0.431 179 L N 0.925 122.120 121.223 -0.046 0.000 1.993 179 L HA -0.024 4.316 4.340 -0.000 0.000 0.206 179 L C 2.698 179.651 176.870 0.139 0.000 1.074 179 L CA 1.240 56.092 54.840 0.020 0.000 0.746 179 L CB -0.606 41.340 42.059 -0.189 0.000 0.896 179 L HN 0.151 nan 8.230 nan 0.000 0.435 180 Q N 0.078 119.927 119.800 0.082 0.000 2.449 180 Q HA -0.133 4.207 4.340 -0.000 0.000 0.214 180 Q C 0.870 176.981 176.000 0.186 0.000 0.986 180 Q CA 0.704 56.606 55.803 0.165 0.000 0.893 180 Q CB -0.343 28.471 28.738 0.125 0.000 0.940 180 Q HN 0.214 nan 8.270 nan 0.000 0.477 181 R N -0.163 120.432 120.500 0.157 0.000 2.756 181 R HA 0.097 4.437 4.340 -0.000 0.000 0.264 181 R C -0.640 175.824 176.300 0.275 0.000 1.026 181 R CA 0.805 57.002 56.100 0.161 0.000 1.121 181 R CB 0.495 30.840 30.300 0.074 0.000 0.999 181 R HN -0.066 nan 8.270 nan 0.000 0.449 182 T N 2.423 117.131 114.554 0.255 0.000 2.991 182 T HA 0.251 4.601 4.350 -0.000 0.000 0.303 182 T C -1.889 172.995 174.700 0.306 0.000 1.015 182 T CA -0.858 61.440 62.100 0.330 0.000 1.007 182 T CB 1.028 70.047 68.868 0.251 0.000 1.034 182 T HN 0.605 nan 8.240 nan 0.000 0.446 183 D N 3.261 123.896 120.400 0.392 0.000 2.440 183 D HA 0.574 5.213 4.640 -0.000 0.000 0.239 183 D C 0.093 176.510 176.300 0.196 0.000 1.084 183 D CA -0.194 53.966 54.000 0.266 0.000 0.843 183 D CB 1.626 42.575 40.800 0.248 0.000 1.097 183 D HN 0.744 nan 8.370 nan 0.000 0.531 184 A N 3.673 126.574 122.820 0.133 0.000 2.445 184 A HA 0.440 4.760 4.320 -0.000 0.000 0.242 184 A C -2.128 175.453 177.584 -0.006 0.000 1.075 184 A CA -0.873 51.184 52.037 0.032 0.000 0.777 184 A CB -0.123 18.922 19.000 0.075 0.000 1.013 184 A HN 0.321 nan 8.150 nan 0.000 0.493 185 P HA 0.230 nan 4.420 nan 0.000 0.282 185 P C -0.944 176.404 177.300 0.079 0.000 1.262 185 P CA -0.385 62.724 63.100 0.015 0.000 0.773 185 P CB 0.583 32.155 31.700 -0.215 0.000 0.879 186 K N 1.844 122.331 120.400 0.146 0.000 2.402 186 K HA 0.299 4.618 4.320 -0.000 0.000 0.285 186 K C 0.552 177.268 176.600 0.194 0.000 1.054 186 K CA 0.474 56.842 56.287 0.135 0.000 1.001 186 K CB -0.288 32.283 32.500 0.118 0.000 0.946 186 K HN 0.318 nan 8.250 nan 0.000 0.473 187 T N 3.435 118.093 114.554 0.173 0.000 2.912 187 T HA 0.575 4.925 4.350 -0.000 0.000 0.288 187 T C -1.164 173.721 174.700 0.308 0.000 1.030 187 T CA -0.550 61.679 62.100 0.215 0.000 1.020 187 T CB 0.456 69.381 68.868 0.095 0.000 1.056 187 T HN 0.831 nan 8.240 nan 0.000 0.480 188 H N 1.480 120.660 119.070 0.183 0.000 2.849 188 H HA 0.498 5.054 4.556 -0.000 0.000 0.271 188 H C -1.936 173.575 175.328 0.306 0.000 1.461 188 H CA -0.938 55.223 56.048 0.188 0.000 1.146 188 H CB 1.011 30.853 29.762 0.132 0.000 1.834 188 H HN 0.687 nan 8.280 nan 0.000 0.555 189 M N 0.908 120.641 119.600 0.221 0.000 2.593 189 M HA 0.518 4.998 4.480 -0.000 0.000 0.290 189 M C -1.413 175.129 176.300 0.403 0.000 1.244 189 M CA -0.282 55.186 55.300 0.280 0.000 0.857 189 M CB 2.630 35.455 32.600 0.376 0.000 1.738 189 M HN 0.744 nan 8.290 nan 0.000 0.461 190 T N 0.899 115.651 114.554 0.329 0.000 2.924 190 T HA 0.530 4.880 4.350 -0.000 0.000 0.291 190 T C -1.964 172.714 174.700 -0.037 0.000 1.045 190 T CA -0.321 61.925 62.100 0.244 0.000 1.015 190 T CB 1.093 70.152 68.868 0.318 0.000 1.103 190 T HN 0.721 nan 8.240 nan 0.000 0.496 191 H N 1.248 120.077 119.070 -0.402 0.000 3.181 191 H HA 0.500 5.056 4.556 -0.000 0.000 0.331 191 H C -1.581 173.355 175.328 -0.653 0.000 0.988 191 H CA -0.410 55.200 56.048 -0.730 0.000 1.449 191 H CB 0.459 29.236 29.762 -1.640 0.000 1.749 191 H HN 0.671 nan 8.280 nan 0.000 0.501 192 H N 2.861 121.574 119.070 -0.595 0.000 2.782 192 H HA 0.527 5.083 4.556 -0.000 0.000 0.347 192 H C -0.631 174.411 175.328 -0.477 0.000 1.038 192 H CA -0.292 55.515 56.048 -0.402 0.000 1.255 192 H CB 1.931 31.564 29.762 -0.216 0.000 1.623 192 H HN 0.826 nan 8.280 nan 0.000 0.525 193 A N 3.475 126.136 122.820 -0.266 0.000 2.496 193 A HA 0.170 4.489 4.320 -0.000 0.000 0.278 193 A C 0.872 178.374 177.584 -0.138 0.000 1.137 193 A CA -0.061 51.847 52.037 -0.215 0.000 0.805 193 A CB -0.459 18.474 19.000 -0.112 0.000 1.077 193 A HN 0.615 nan 8.150 nan 0.000 0.513 194 V N 2.864 122.682 119.914 -0.160 0.000 2.278 194 V HA -0.035 4.085 4.120 -0.000 0.000 0.231 194 V C 1.782 177.828 176.094 -0.080 0.000 1.048 194 V CA 1.884 64.114 62.300 -0.117 0.000 1.015 194 V CB -0.697 31.046 31.823 -0.133 0.000 0.652 194 V HN 0.856 nan 8.190 nan 0.000 0.466 195 S N -0.184 115.474 115.700 -0.070 0.000 2.713 195 S HA 0.096 4.566 4.470 -0.000 0.000 0.277 195 S C 1.004 175.584 174.600 -0.033 0.000 1.168 195 S CA 0.062 58.240 58.200 -0.036 0.000 0.994 195 S CB 1.041 64.231 63.200 -0.016 0.000 1.054 195 S HN 0.684 nan 8.310 nan 0.000 0.555 196 D N -0.026 120.371 120.400 -0.004 0.000 2.264 196 D HA -0.118 4.522 4.640 -0.000 0.000 0.208 196 D C 0.749 176.989 176.300 -0.100 0.000 0.966 196 D CA 1.425 55.407 54.000 -0.030 0.000 0.864 196 D CB -0.413 40.393 40.800 0.010 0.000 0.933 196 D HN 0.632 nan 8.370 nan 0.000 0.499 197 H N 0.391 119.441 119.070 -0.034 0.000 2.467 197 H HA 0.287 4.843 4.556 -0.000 0.000 0.275 197 H C -0.171 175.131 175.328 -0.044 0.000 1.131 197 H CA -0.109 55.921 56.048 -0.030 0.000 0.989 197 H CB 0.493 30.243 29.762 -0.021 0.000 1.696 197 H HN 0.452 nan 8.280 nan 0.000 0.574 198 E N -0.562 119.632 120.200 -0.010 0.000 2.403 198 E HA 0.655 5.005 4.350 -0.000 0.000 0.280 198 E C -1.704 174.809 176.600 -0.145 0.000 1.101 198 E CA -1.280 55.082 56.400 -0.064 0.000 0.856 198 E CB 1.476 31.140 29.700 -0.061 0.000 1.303 198 E HN 0.075 nan 8.360 nan 0.000 0.441 199 A N 1.034 123.722 122.820 -0.221 0.000 2.427 199 A HA 0.593 4.913 4.320 -0.000 0.000 0.298 199 A C -0.677 176.647 177.584 -0.432 0.000 1.036 199 A CA -0.630 51.178 52.037 -0.381 0.000 0.701 199 A CB 1.990 20.668 19.000 -0.537 0.000 1.250 199 A HN 0.425 nan 8.150 nan 0.000 0.412 200 T N 2.692 116.995 114.554 -0.417 0.000 2.884 200 T HA 0.465 4.815 4.350 -0.000 0.000 0.298 200 T C -0.171 174.275 174.700 -0.424 0.000 0.998 200 T CA 0.464 62.335 62.100 -0.381 0.000 1.124 200 T CB -0.178 68.524 68.868 -0.277 0.000 0.931 200 T HN 0.411 nan 8.240 nan 0.000 0.531 201 L N 4.226 125.188 121.223 -0.434 0.000 2.325 201 L HA 0.571 4.911 4.340 -0.000 0.000 0.281 201 L C 0.239 177.003 176.870 -0.177 0.000 1.004 201 L CA -0.735 53.905 54.840 -0.333 0.000 0.823 201 L CB 1.510 43.284 42.059 -0.475 0.000 1.236 201 L HN 0.445 nan 8.230 nan 0.000 0.415 202 R N 2.846 123.341 120.500 -0.007 0.000 2.393 202 R HA 0.426 4.766 4.340 -0.000 0.000 0.315 202 R C -1.223 175.148 176.300 0.118 0.000 0.952 202 R CA -0.417 55.678 56.100 -0.008 0.000 0.842 202 R CB 1.641 31.689 30.300 -0.420 0.000 1.163 202 R HN 0.686 nan 8.270 nan 0.000 0.450 203 c N 6.545 125.295 118.600 0.250 0.000 2.303 203 c HA 0.477 5.047 4.570 -0.000 0.000 0.341 203 c C -0.804 173.238 174.090 -0.079 0.000 1.244 203 c CA -0.566 55.804 56.329 0.068 0.000 1.765 203 c CB -0.713 41.687 42.510 -0.183 0.000 2.379 203 c HN 0.873 nan 8.230 nan 0.000 0.530 204 W N 4.326 125.579 121.300 -0.078 0.000 2.469 204 W HA 0.601 5.261 4.660 -0.000 0.000 0.320 204 W C 0.022 176.569 176.519 0.047 0.000 1.086 204 W CA -0.376 56.957 57.345 -0.020 0.000 1.211 204 W CB 1.320 30.608 29.460 -0.287 0.000 1.298 204 W HN 0.876 nan 8.180 nan 0.000 0.525 205 A N 4.552 127.618 122.820 0.409 0.000 2.343 205 A HA 0.882 5.202 4.320 -0.000 0.000 0.308 205 A C -1.418 176.498 177.584 0.554 0.000 1.092 205 A CA -0.591 51.615 52.037 0.282 0.000 0.751 205 A CB 0.712 19.676 19.000 -0.060 0.000 1.203 205 A HN 0.687 nan 8.150 nan 0.000 0.452 206 L N 1.398 122.922 121.223 0.502 0.000 2.350 206 L HA 0.529 4.868 4.340 -0.000 0.000 0.260 206 L C 0.663 177.765 176.870 0.387 0.000 1.015 206 L CA -0.501 54.617 54.840 0.464 0.000 0.821 206 L CB 2.187 44.434 42.059 0.314 0.000 1.370 206 L HN 1.205 nan 8.230 nan 0.000 0.416 207 S N 0.523 116.354 115.700 0.218 0.000 3.336 207 S HA -0.238 4.232 4.470 -0.000 0.000 0.362 207 S C -0.486 174.221 174.600 0.178 0.000 0.941 207 S CA 0.853 59.116 58.200 0.105 0.000 1.297 207 S CB -2.485 60.761 63.200 0.076 0.000 0.915 207 S HN 0.543 nan 8.310 nan 0.000 0.527 208 F N -1.566 118.459 119.950 0.124 0.000 2.575 208 F HA 0.923 5.450 4.527 -0.000 0.000 0.330 208 F C -0.391 175.613 175.800 0.341 0.000 1.056 208 F CA -1.887 56.155 58.000 0.070 0.000 0.964 208 F CB 0.923 39.782 39.000 -0.236 0.000 1.258 208 F HN 0.232 nan 8.300 nan 0.000 0.484 209 Y N 1.721 122.275 120.300 0.423 0.000 2.474 209 Y HA 0.438 4.988 4.550 -0.000 0.000 0.326 209 Y C -2.938 173.286 175.900 0.540 0.000 1.160 209 Y CA -2.162 56.219 58.100 0.468 0.000 1.056 209 Y CB 2.307 40.941 38.460 0.291 0.000 1.330 209 Y HN 0.512 nan 8.280 nan 0.000 0.447 210 P HA 0.152 nan 4.420 nan 0.000 0.274 210 P C -0.032 177.239 177.300 -0.048 0.000 1.260 210 P CA 0.588 63.318 63.100 -0.617 0.000 0.793 210 P CB 0.869 32.282 31.700 -0.478 0.000 1.048 211 A N -0.405 122.182 122.820 -0.388 0.000 1.972 211 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 211 A C 1.117 178.683 177.584 -0.029 0.000 1.169 211 A CA 1.147 52.893 52.037 -0.485 0.000 0.635 211 A CB -1.208 17.066 19.000 -1.209 0.000 0.810 211 A HN 0.622 nan 8.150 nan 0.000 0.446 212 E N -0.009 120.132 120.200 -0.098 0.000 2.585 212 E HA 0.299 4.648 4.350 -0.000 0.000 0.252 212 E C -0.434 176.178 176.600 0.019 0.000 0.981 212 E CA 0.547 56.905 56.400 -0.070 0.000 0.943 212 E CB -0.149 29.470 29.700 -0.136 0.000 0.923 212 E HN 0.440 nan 8.360 nan 0.000 0.486 213 I N 2.947 123.524 120.570 0.011 0.000 3.066 213 I HA 0.398 4.568 4.170 -0.000 0.000 0.307 213 I C -1.396 174.686 176.117 -0.060 0.000 1.366 213 I CA -0.486 60.800 61.300 -0.023 0.000 0.972 213 I CB 2.343 40.258 38.000 -0.143 0.000 1.307 213 I HN 0.485 nan 8.210 nan 0.000 0.470 214 T N 5.766 120.275 114.554 -0.076 0.000 3.031 214 T HA 0.497 4.847 4.350 -0.000 0.000 0.305 214 T C -0.940 173.713 174.700 -0.078 0.000 0.985 214 T CA -0.358 61.703 62.100 -0.065 0.000 1.008 214 T CB 1.014 69.853 68.868 -0.048 0.000 1.005 214 T HN 0.260 nan 8.240 nan 0.000 0.444 215 L N 3.097 124.271 121.223 -0.082 0.000 2.287 215 L HA 0.655 4.995 4.340 -0.000 0.000 0.287 215 L C 0.054 176.872 176.870 -0.086 0.000 1.022 215 L CA -0.595 54.178 54.840 -0.111 0.000 0.814 215 L CB 1.554 43.544 42.059 -0.114 0.000 1.217 215 L HN 0.555 nan 8.230 nan 0.000 0.420 216 T N 1.301 115.791 114.554 -0.107 0.000 2.881 216 T HA 0.341 4.690 4.350 -0.000 0.000 0.291 216 T C -1.002 173.678 174.700 -0.033 0.000 0.990 216 T CA -0.466 61.619 62.100 -0.026 0.000 0.976 216 T CB 0.841 69.710 68.868 0.000 0.000 0.970 216 T HN 0.311 nan 8.240 nan 0.000 0.438 217 W N 2.560 123.936 121.300 0.126 0.000 2.376 217 W HA 0.534 5.194 4.660 -0.000 0.000 0.322 217 W C 0.586 177.206 176.519 0.167 0.000 1.160 217 W CA -0.496 56.951 57.345 0.171 0.000 1.218 217 W CB 0.898 30.448 29.460 0.150 0.000 1.205 217 W HN 0.440 nan 8.180 nan 0.000 0.559 218 Q N 2.184 122.308 119.800 0.539 0.000 2.451 218 Q HA 0.550 4.889 4.340 -0.000 0.000 0.281 218 Q C -1.038 175.089 176.000 0.211 0.000 1.099 218 Q CA -1.388 54.593 55.803 0.297 0.000 0.806 218 Q CB 3.156 32.018 28.738 0.206 0.000 1.419 218 Q HN 0.402 nan 8.270 nan 0.000 0.427 219 R N 1.257 121.756 120.500 -0.002 0.000 2.483 219 R HA 0.179 4.519 4.340 -0.000 0.000 0.303 219 R C -1.225 174.987 176.300 -0.147 0.000 0.987 219 R CA -0.180 55.746 56.100 -0.289 0.000 0.881 219 R CB 0.722 30.715 30.300 -0.510 0.000 1.177 219 R HN 0.668 nan 8.270 nan 0.000 0.451 220 D N 3.448 123.778 120.400 -0.118 0.000 2.772 220 D HA -0.191 4.449 4.640 -0.000 0.000 0.233 220 D C 0.871 177.162 176.300 -0.014 0.000 1.143 220 D CA 1.962 55.931 54.000 -0.052 0.000 0.700 220 D CB -1.060 39.702 40.800 -0.063 0.000 1.076 220 D HN 1.060 nan 8.370 nan 0.000 0.430 221 G N -0.199 108.611 108.800 0.016 0.000 2.347 221 G HA2 -0.399 3.560 3.960 -0.000 0.000 0.247 221 G HA3 -0.399 3.560 3.960 -0.000 0.000 0.247 221 G C 0.219 175.115 174.900 -0.006 0.000 1.037 221 G CA 0.554 45.666 45.100 0.019 0.000 0.622 221 G HN 0.580 nan 8.290 nan 0.000 0.521 222 E N 2.272 122.467 120.200 -0.007 0.000 2.152 222 E HA 0.420 4.769 4.350 -0.000 0.000 0.285 222 E C -0.146 176.462 176.600 0.013 0.000 1.043 222 E CA -0.259 56.136 56.400 -0.007 0.000 0.839 222 E CB 0.378 30.073 29.700 -0.009 0.000 1.069 222 E HN 0.409 nan 8.360 nan 0.000 0.399 223 D N 4.149 124.557 120.400 0.012 0.000 2.382 223 D HA -0.105 4.535 4.640 -0.000 0.000 0.259 223 D C -0.376 175.970 176.300 0.076 0.000 1.224 223 D CA 0.040 54.071 54.000 0.053 0.000 0.894 223 D CB 0.936 41.749 40.800 0.022 0.000 1.127 223 D HN 0.382 nan 8.370 nan 0.000 0.487 224 Q N 2.775 122.651 119.800 0.126 0.000 2.664 224 Q HA 0.036 4.376 4.340 -0.000 0.000 0.223 224 Q C 0.724 176.801 176.000 0.129 0.000 1.298 224 Q CA -0.237 55.637 55.803 0.119 0.000 0.965 224 Q CB 0.327 29.158 28.738 0.155 0.000 1.510 224 Q HN 0.623 nan 8.270 nan 0.000 0.567 225 T N 1.916 116.523 114.554 0.089 0.000 2.701 225 T HA -0.173 4.177 4.350 -0.000 0.000 0.263 225 T C 0.561 175.302 174.700 0.068 0.000 1.040 225 T CA 1.162 63.310 62.100 0.079 0.000 1.147 225 T CB 0.144 69.040 68.868 0.047 0.000 0.865 225 T HN 0.733 nan 8.240 nan 0.000 0.426 226 Q N 0.665 120.494 119.800 0.049 0.000 2.327 226 Q HA 0.217 4.556 4.340 -0.000 0.000 0.254 226 Q C -0.658 175.365 176.000 0.039 0.000 0.952 226 Q CA 0.065 55.890 55.803 0.036 0.000 0.884 226 Q CB 0.859 29.611 28.738 0.024 0.000 1.224 226 Q HN 0.318 nan 8.270 nan 0.000 0.422 227 D N 0.375 120.791 120.400 0.026 0.000 2.865 227 D HA -0.090 4.549 4.640 -0.000 0.000 0.196 227 D C -1.007 175.293 176.300 0.000 0.000 0.948 227 D CA 1.010 55.015 54.000 0.007 0.000 0.990 227 D CB -1.280 39.528 40.800 0.013 0.000 1.039 227 D HN 0.674 nan 8.370 nan 0.000 0.456 228 T N 1.383 115.963 114.554 0.044 0.000 2.788 228 T HA 0.333 4.683 4.350 -0.000 0.000 0.296 228 T C -0.043 174.705 174.700 0.080 0.000 1.009 228 T CA -0.417 61.738 62.100 0.091 0.000 0.949 228 T CB 2.124 71.106 68.868 0.189 0.000 0.946 228 T HN 0.042 nan 8.240 nan 0.000 0.453 229 E N 3.622 123.878 120.200 0.093 0.000 2.152 229 E HA 0.317 4.667 4.350 -0.000 0.000 0.285 229 E C -1.121 175.499 176.600 0.032 0.000 1.043 229 E CA -0.651 55.798 56.400 0.083 0.000 0.839 229 E CB 0.379 30.178 29.700 0.164 0.000 1.069 229 E HN 0.256 nan 8.360 nan 0.000 0.399 230 L N 5.662 126.812 121.223 -0.121 0.000 2.333 230 L HA 0.275 4.615 4.340 -0.000 0.000 0.280 230 L C -0.409 176.185 176.870 -0.460 0.000 1.004 230 L CA -0.827 53.850 54.840 -0.271 0.000 0.820 230 L CB 1.597 43.571 42.059 -0.141 0.000 1.247 230 L HN 0.389 nan 8.230 nan 0.000 0.416 231 V N 0.010 119.431 119.914 -0.822 0.000 2.785 231 V HA 0.456 4.576 4.120 -0.000 0.000 0.300 231 V C 0.382 176.243 176.094 -0.388 0.000 1.062 231 V CA -0.967 60.916 62.300 -0.695 0.000 1.029 231 V CB 1.163 32.380 31.823 -1.010 0.000 1.024 231 V HN 0.841 nan 8.190 nan 0.000 0.477 232 E N 1.742 121.794 120.200 -0.246 0.000 2.417 232 E HA 0.075 4.425 4.350 -0.000 0.000 0.261 232 E C -0.091 176.444 176.600 -0.109 0.000 1.000 232 E CA -0.286 56.026 56.400 -0.148 0.000 0.919 232 E CB 0.506 30.143 29.700 -0.105 0.000 0.955 232 E HN 0.874 nan 8.360 nan 0.000 0.455 233 T N 5.705 120.219 114.554 -0.067 0.000 2.866 233 T HA -0.021 4.329 4.350 -0.000 0.000 0.293 233 T C 0.166 174.896 174.700 0.049 0.000 1.005 233 T CA 0.437 62.545 62.100 0.014 0.000 1.162 233 T CB -0.013 68.848 68.868 -0.012 0.000 0.968 233 T HN 0.461 nan 8.240 nan 0.000 0.530 234 R N 3.598 124.180 120.500 0.138 0.000 2.807 234 R HA 0.631 4.971 4.340 -0.000 0.000 0.276 234 R C -3.214 173.246 176.300 0.267 0.000 0.979 234 R CA -2.520 53.681 56.100 0.169 0.000 0.928 234 R CB 1.401 31.768 30.300 0.112 0.000 1.191 234 R HN 0.254 nan 8.270 nan 0.000 0.471 235 P HA 0.103 nan 4.420 nan 0.000 0.278 235 P C -0.174 177.089 177.300 -0.062 0.000 1.238 235 P CA -0.250 62.842 63.100 -0.013 0.000 0.794 235 P CB 1.593 33.268 31.700 -0.040 0.000 0.955 236 A N 2.314 125.031 122.820 -0.172 0.000 2.123 236 A HA 0.334 4.654 4.320 -0.000 0.000 0.214 236 A C 1.641 179.174 177.584 -0.085 0.000 1.152 236 A CA 1.308 53.292 52.037 -0.088 0.000 0.728 236 A CB -1.192 17.747 19.000 -0.101 0.000 0.814 236 A HN 0.704 nan 8.150 nan 0.000 0.464 237 G N 0.085 108.808 108.800 -0.128 0.000 2.213 237 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.226 237 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.226 237 G C 0.323 175.159 174.900 -0.107 0.000 0.992 237 G CA 0.743 45.785 45.100 -0.096 0.000 0.632 237 G HN 0.817 nan 8.290 nan 0.000 0.511 238 D N -0.268 120.054 120.400 -0.129 0.000 2.462 238 D HA 0.457 5.097 4.640 -0.000 0.000 0.221 238 D C 1.631 177.847 176.300 -0.140 0.000 1.173 238 D CA 0.509 54.442 54.000 -0.111 0.000 0.831 238 D CB -0.203 40.547 40.800 -0.083 0.000 1.001 238 D HN 1.580 nan 8.370 nan 0.000 0.499 239 G N 0.009 108.685 108.800 -0.206 0.000 2.194 239 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.236 239 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.236 239 G C 0.476 175.197 174.900 -0.298 0.000 0.987 239 G CA 0.352 45.323 45.100 -0.215 0.000 0.635 239 G HN 0.833 nan 8.290 nan 0.000 0.520 240 T N -1.497 112.840 114.554 -0.362 0.000 2.938 240 T HA 0.831 5.181 4.350 -0.000 0.000 0.285 240 T C -0.188 174.073 174.700 -0.731 0.000 1.028 240 T CA -0.815 61.070 62.100 -0.359 0.000 1.005 240 T CB 2.269 71.058 68.868 -0.132 0.000 1.157 240 T HN 0.435 nan 8.240 nan 0.000 0.550 241 F N -0.371 119.332 119.950 -0.410 0.000 2.618 241 F HA 0.662 5.188 4.527 -0.000 0.000 0.332 241 F C 0.384 175.816 175.800 -0.613 0.000 1.061 241 F CA -1.032 56.648 58.000 -0.532 0.000 0.974 241 F CB 2.237 40.839 39.000 -0.663 0.000 1.310 241 F HN 0.565 nan 8.300 nan 0.000 0.491 242 Q N 0.809 120.634 119.800 0.041 0.000 2.421 242 Q HA 0.634 4.974 4.340 -0.000 0.000 0.280 242 Q C -1.454 174.826 176.000 0.467 0.000 1.085 242 Q CA -1.299 54.726 55.803 0.370 0.000 0.807 242 Q CB 3.784 32.744 28.738 0.369 0.000 1.405 242 Q HN 0.533 nan 8.270 nan 0.000 0.419 243 K N 1.355 122.082 120.400 0.545 0.000 2.610 243 K HA 0.443 4.762 4.320 -0.000 0.000 0.278 243 K C -1.990 174.703 176.600 0.156 0.000 0.964 243 K CA -0.581 55.852 56.287 0.244 0.000 0.859 243 K CB 1.815 34.458 32.500 0.238 0.000 1.434 243 K HN 0.760 nan 8.250 nan 0.000 0.410 244 W N 0.935 122.133 121.300 -0.170 0.000 3.029 244 W HA 0.840 5.499 4.660 -0.000 0.000 0.339 244 W C -1.889 174.504 176.519 -0.209 0.000 1.198 244 W CA -1.092 56.025 57.345 -0.380 0.000 1.148 244 W CB 1.351 30.193 29.460 -1.030 0.000 1.451 244 W HN 0.688 nan 8.180 nan 0.000 0.564 245 A N 1.067 124.107 122.820 0.368 0.000 2.486 245 A HA 0.890 5.210 4.320 -0.000 0.000 0.300 245 A C -1.503 176.504 177.584 0.706 0.000 1.048 245 A CA -0.430 51.863 52.037 0.427 0.000 0.696 245 A CB 1.384 20.540 19.000 0.260 0.000 1.278 245 A HN 1.420 nan 8.150 nan 0.000 0.405 246 A N 0.724 123.871 122.820 0.544 0.000 2.498 246 A HA 0.885 5.205 4.320 -0.000 0.000 0.298 246 A C -0.735 176.721 177.584 -0.213 0.000 1.075 246 A CA -0.172 51.966 52.037 0.168 0.000 0.714 246 A CB 1.594 20.614 19.000 0.034 0.000 1.299 246 A HN 2.222 nan 8.150 nan 0.000 0.407 247 V N -0.827 118.717 119.914 -0.618 0.000 2.808 247 V HA 0.799 4.919 4.120 -0.000 0.000 0.308 247 V C -0.439 175.311 176.094 -0.573 0.000 1.099 247 V CA -0.811 61.108 62.300 -0.635 0.000 0.920 247 V CB 0.894 32.157 31.823 -0.935 0.000 1.014 247 V HN 1.597 nan 8.190 nan 0.000 0.425 248 V N 6.059 125.734 119.914 -0.399 0.000 2.350 248 V HA 0.807 4.927 4.120 -0.000 0.000 0.276 248 V C -0.034 175.840 176.094 -0.367 0.000 1.028 248 V CA 0.143 62.235 62.300 -0.346 0.000 0.860 248 V CB 1.264 32.957 31.823 -0.216 0.000 0.990 248 V HN 1.651 nan 8.190 nan 0.000 0.453 249 V N 4.728 124.387 119.914 -0.425 0.000 2.715 249 V HA 0.788 4.908 4.120 -0.000 0.000 0.310 249 V C -2.736 173.260 176.094 -0.163 0.000 1.054 249 V CA -2.844 59.227 62.300 -0.381 0.000 0.928 249 V CB 1.592 32.981 31.823 -0.724 0.000 1.007 249 V HN 0.744 nan 8.190 nan 0.000 0.437 250 P HA 0.149 nan 4.420 nan 0.000 0.262 250 P C 0.179 177.493 177.300 0.023 0.000 1.199 250 P CA 0.316 63.426 63.100 0.016 0.000 0.763 250 P CB 0.230 31.966 31.700 0.061 0.000 0.790 251 S N 2.551 118.258 115.700 0.012 0.000 2.563 251 S HA 0.273 4.743 4.470 -0.000 0.000 0.294 251 S C 1.485 176.119 174.600 0.057 0.000 1.279 251 S CA 0.405 58.618 58.200 0.023 0.000 1.069 251 S CB -0.406 62.793 63.200 -0.002 0.000 0.828 251 S HN 0.942 nan 8.310 nan 0.000 0.497 252 G N 2.316 111.163 108.800 0.078 0.000 2.349 252 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.213 252 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.213 252 G C 0.692 175.661 174.900 0.114 0.000 1.044 252 G CA 0.101 45.255 45.100 0.089 0.000 0.633 252 G HN 0.635 nan 8.290 nan 0.000 0.506 253 Q N 1.015 120.893 119.800 0.130 0.000 2.415 253 Q HA 0.201 4.541 4.340 -0.000 0.000 0.206 253 Q C 1.827 178.001 176.000 0.290 0.000 0.946 253 Q CA 0.982 56.899 55.803 0.190 0.000 0.951 253 Q CB 0.085 28.960 28.738 0.228 0.000 1.026 253 Q HN 0.829 nan 8.270 nan 0.000 0.510 254 E N 0.470 120.803 120.200 0.222 0.000 2.153 254 E HA -0.168 4.181 4.350 -0.000 0.000 0.194 254 E C 1.723 178.524 176.600 0.334 0.000 0.988 254 E CA 0.673 57.220 56.400 0.246 0.000 0.811 254 E CB 0.150 29.951 29.700 0.169 0.000 0.746 254 E HN 0.283 nan 8.360 nan 0.000 0.466 255 Q N 0.479 120.437 119.800 0.264 0.000 2.170 255 Q HA -0.106 4.234 4.340 -0.000 0.000 0.203 255 Q C 2.007 178.120 176.000 0.188 0.000 0.976 255 Q CA 1.086 57.017 55.803 0.213 0.000 0.858 255 Q CB -0.131 28.690 28.738 0.139 0.000 0.907 255 Q HN 0.324 nan 8.270 nan 0.000 0.433 256 R N -0.700 119.901 120.500 0.168 0.000 2.148 256 R HA -0.053 4.287 4.340 -0.000 0.000 0.227 256 R C 0.354 176.643 176.300 -0.019 0.000 1.103 256 R CA 0.441 56.561 56.100 0.033 0.000 0.983 256 R CB -0.045 30.206 30.300 -0.082 0.000 0.874 256 R HN 0.175 nan 8.270 nan 0.000 0.451 257 Y N 0.136 120.531 120.300 0.158 0.000 2.300 257 Y HA 0.188 4.738 4.550 -0.000 0.000 0.328 257 Y C 0.500 176.613 175.900 0.354 0.000 1.270 257 Y CA 0.191 58.435 58.100 0.240 0.000 1.352 257 Y CB 1.364 39.913 38.460 0.149 0.000 1.286 257 Y HN -0.224 nan 8.280 nan 0.000 0.536 258 T N 0.993 115.928 114.554 0.634 0.000 3.041 258 T HA 0.270 4.620 4.350 -0.000 0.000 0.321 258 T C -1.601 173.220 174.700 0.201 0.000 1.184 258 T CA -0.693 61.637 62.100 0.384 0.000 1.050 258 T CB 1.017 70.034 68.868 0.249 0.000 1.159 258 T HN 0.784 nan 8.240 nan 0.000 0.469 259 c N 4.348 122.714 118.600 -0.391 0.000 2.376 259 c HA 0.695 5.265 4.570 -0.000 0.000 0.335 259 c C -0.671 173.069 174.090 -0.582 0.000 1.229 259 c CA -0.342 55.461 56.329 -0.876 0.000 1.867 259 c CB -0.218 41.492 42.510 -1.333 0.000 2.319 259 c HN 0.928 nan 8.230 nan 0.000 0.515 260 H N 3.818 122.689 119.070 -0.331 0.000 2.609 260 H HA 0.477 5.033 4.556 -0.000 0.000 0.344 260 H C -1.048 174.176 175.328 -0.174 0.000 1.040 260 H CA -0.327 55.614 56.048 -0.179 0.000 1.216 260 H CB 1.966 31.664 29.762 -0.106 0.000 1.529 260 H HN 0.486 nan 8.280 nan 0.000 0.519 261 V N 4.523 124.402 119.914 -0.058 0.000 2.350 261 V HA 0.173 4.293 4.120 -0.000 0.000 0.285 261 V C -0.160 175.916 176.094 -0.031 0.000 1.014 261 V CA -0.644 61.610 62.300 -0.077 0.000 0.831 261 V CB 1.542 33.301 31.823 -0.107 0.000 1.000 261 V HN 0.701 nan 8.190 nan 0.000 0.433 262 Q N 4.188 123.971 119.800 -0.028 0.000 2.293 262 Q HA 0.595 4.934 4.340 -0.000 0.000 0.261 262 Q C -0.866 175.149 176.000 0.025 0.000 0.960 262 Q CA -0.479 55.323 55.803 -0.002 0.000 0.882 262 Q CB 2.204 30.933 28.738 -0.015 0.000 1.275 262 Q HN 0.784 nan 8.270 nan 0.000 0.445 263 H N 1.189 120.219 119.070 -0.067 0.000 3.085 263 H HA 0.059 4.615 4.556 -0.000 0.000 0.356 263 H C -0.301 175.023 175.328 -0.006 0.000 1.178 263 H CA -0.211 55.803 56.048 -0.057 0.000 1.214 263 H CB 1.663 31.370 29.762 -0.092 0.000 1.881 263 H HN 0.634 nan 8.280 nan 0.000 0.538 264 E N 2.410 122.343 120.200 -0.444 0.000 2.097 264 E HA -0.096 4.254 4.350 -0.000 0.000 0.196 264 E C 1.906 178.537 176.600 0.050 0.000 1.000 264 E CA 1.678 57.970 56.400 -0.181 0.000 0.804 264 E CB -0.182 29.385 29.700 -0.222 0.000 0.740 264 E HN 0.705 nan 8.360 nan 0.000 0.454 265 G N 0.106 109.082 108.800 0.294 0.000 2.956 265 G HA2 -0.020 3.939 3.960 -0.000 0.000 0.207 265 G HA3 -0.020 3.939 3.960 -0.000 0.000 0.207 265 G C 0.135 175.172 174.900 0.228 0.000 1.162 265 G CA -0.266 45.024 45.100 0.317 0.000 0.796 265 G HN 0.061 nan 8.290 nan 0.000 0.527 266 L N 1.831 123.177 121.223 0.204 0.000 2.265 266 L HA 0.371 4.711 4.340 -0.000 0.000 0.289 266 L C -1.125 175.791 176.870 0.077 0.000 1.033 266 L CA -2.000 52.914 54.840 0.123 0.000 0.814 266 L CB 1.621 43.750 42.059 0.117 0.000 1.203 266 L HN -0.058 nan 8.230 nan 0.000 0.423 267 P HA -0.067 nan 4.420 nan 0.000 0.223 267 P C -0.136 177.184 177.300 0.034 0.000 1.151 267 P CA 0.777 63.903 63.100 0.044 0.000 0.787 267 P CB 0.604 32.328 31.700 0.040 0.000 0.788 268 K N -0.329 120.091 120.400 0.034 0.000 2.570 268 K HA 0.366 4.685 4.320 -0.000 0.000 0.256 268 K C -3.104 173.514 176.600 0.030 0.000 0.939 268 K CA -2.015 54.290 56.287 0.029 0.000 0.833 268 K CB 1.865 34.380 32.500 0.025 0.000 1.318 268 K HN -0.342 nan 8.250 nan 0.000 0.433 269 P HA -0.075 nan 4.420 nan 0.000 0.261 269 P C -0.422 176.895 177.300 0.029 0.000 1.183 269 P CA -0.146 62.976 63.100 0.037 0.000 0.761 269 P CB 0.248 31.981 31.700 0.056 0.000 0.785 270 L N 3.202 124.425 121.223 -0.001 0.000 2.453 270 L HA 0.399 4.739 4.340 -0.000 0.000 0.261 270 L C 1.045 177.842 176.870 -0.122 0.000 1.179 270 L CA 0.729 55.543 54.840 -0.043 0.000 0.813 270 L CB 0.545 42.574 42.059 -0.050 0.000 1.110 270 L HN 0.457 nan 8.230 nan 0.000 0.466 271 T N 1.280 115.719 114.554 -0.193 0.000 3.109 271 T HA 0.629 4.979 4.350 -0.000 0.000 0.311 271 T C -0.878 173.673 174.700 -0.249 0.000 1.011 271 T CA -0.701 61.138 62.100 -0.435 0.000 1.026 271 T CB 0.795 69.356 68.868 -0.512 0.000 1.047 271 T HN 0.322 nan 8.240 nan 0.000 0.448 272 L N 3.249 124.328 121.223 -0.240 0.000 2.333 272 L HA 0.790 5.130 4.340 -0.000 0.000 0.269 272 L C 0.222 177.092 176.870 -0.000 0.000 1.010 272 L CA -1.276 53.513 54.840 -0.085 0.000 0.818 272 L CB 2.138 44.168 42.059 -0.048 0.000 1.306 272 L HN 0.616 nan 8.230 nan 0.000 0.430 273 R N 0.748 121.298 120.500 0.084 0.000 2.621 273 R HA 0.275 4.615 4.340 -0.000 0.000 0.284 273 R C -0.851 175.589 176.300 0.233 0.000 0.998 273 R CA -0.708 55.501 56.100 0.181 0.000 0.895 273 R CB 2.422 32.795 30.300 0.121 0.000 1.195 273 R HN 0.643 nan 8.270 nan 0.000 0.450 274 W N 0.000 121.380 121.300 0.133 0.000 2.388 274 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 274 W CA 0.000 57.398 57.345 0.089 0.000 1.226 274 W CB 0.000 29.512 29.460 0.087 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535