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 1i7t_1_D 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 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 0.000 174.697 174.900 -0.339 0.000 0.946 1 G CA 0.000 45.030 45.100 -0.117 0.000 0.502 2 S N -0.088 115.420 115.700 -0.320 0.000 2.593 2 S HA 0.684 5.153 4.470 -0.001 0.000 0.269 2 S C -0.186 174.007 174.600 -0.678 0.000 1.334 2 S CA -0.298 57.694 58.200 -0.345 0.000 1.015 2 S CB 0.920 64.022 63.200 -0.163 0.000 0.912 2 S HN 0.724 nan 8.310 nan 0.000 0.541 3 H N -0.321 118.706 119.070 -0.072 0.000 2.949 3 H HA 0.757 5.312 4.556 -0.001 0.000 0.356 3 H C -0.552 174.730 175.328 -0.076 0.000 1.212 3 H CA -0.607 55.381 56.048 -0.100 0.000 1.136 3 H CB 1.888 31.516 29.762 -0.224 0.000 1.869 3 H HN 0.911 nan 8.280 nan 0.000 0.556 4 S N 0.485 116.244 115.700 0.100 0.000 2.570 4 S HA 0.562 5.031 4.470 -0.001 0.000 0.270 4 S C -0.857 173.806 174.600 0.106 0.000 1.149 4 S CA -1.011 57.237 58.200 0.081 0.000 0.837 4 S CB 2.638 65.881 63.200 0.072 0.000 1.124 4 S HN 0.599 nan 8.310 nan 0.000 0.465 5 M N 2.240 121.912 119.600 0.119 0.000 2.197 5 M HA 0.599 5.078 4.480 -0.001 0.000 0.301 5 M C -1.594 174.745 176.300 0.066 0.000 0.987 5 M CA -0.358 55.022 55.300 0.132 0.000 0.921 5 M CB 1.326 34.041 32.600 0.193 0.000 1.569 5 M HN 0.743 nan 8.290 nan 0.000 0.431 6 R N 3.534 124.002 120.500 -0.052 0.000 2.750 6 R HA 0.493 4.832 4.340 -0.001 0.000 0.281 6 R C -1.998 173.902 176.300 -0.666 0.000 0.972 6 R CA -0.601 55.301 56.100 -0.330 0.000 0.912 6 R CB 1.925 31.952 30.300 -0.454 0.000 1.187 6 R HN 0.681 nan 8.270 nan 0.000 0.464 7 Y N 1.447 121.315 120.300 -0.721 0.000 2.326 7 Y HA 0.411 4.960 4.550 -0.001 0.000 0.331 7 Y C -0.517 174.576 175.900 -1.345 0.000 0.962 7 Y CA -0.714 56.823 58.100 -0.938 0.000 1.167 7 Y CB 1.193 39.088 38.460 -0.942 0.000 1.148 7 Y HN 0.368 nan 8.280 nan 0.000 0.463 8 F N 4.312 123.918 119.950 -0.573 0.000 2.415 8 F HA 0.573 5.099 4.527 -0.001 0.000 0.348 8 F C -0.843 174.550 175.800 -0.678 0.000 1.119 8 F CA -0.975 56.742 58.000 -0.471 0.000 1.069 8 F CB 0.721 39.597 39.000 -0.207 0.000 1.124 8 F HN 0.193 nan 8.300 nan 0.000 0.472 9 F N 0.756 120.715 119.950 0.015 0.000 2.507 9 F HA 0.630 5.157 4.527 -0.001 0.000 0.325 9 F C -0.081 175.673 175.800 -0.077 0.000 1.116 9 F CA -0.866 57.079 58.000 -0.091 0.000 0.930 9 F CB 2.258 41.200 39.000 -0.097 0.000 1.146 9 F HN 0.231 nan 8.300 nan 0.000 0.447 10 T N 1.410 115.981 114.554 0.029 0.000 2.879 10 T HA 0.482 4.832 4.350 -0.001 0.000 0.290 10 T C -1.044 173.737 174.700 0.134 0.000 0.993 10 T CA -0.815 61.328 62.100 0.071 0.000 0.975 10 T CB 1.697 70.575 68.868 0.015 0.000 0.981 10 T HN 0.534 nan 8.240 nan 0.000 0.439 11 S N 2.466 118.324 115.700 0.263 0.000 2.532 11 S HA 0.763 5.232 4.470 -0.001 0.000 0.299 11 S C -1.071 173.674 174.600 0.243 0.000 1.105 11 S CA -0.503 57.907 58.200 0.350 0.000 1.018 11 S CB 0.770 64.252 63.200 0.471 0.000 1.021 11 S HN 0.488 nan 8.310 nan 0.000 0.483 12 V N 4.543 124.576 119.914 0.199 0.000 2.525 12 V HA 0.506 4.625 4.120 -0.001 0.000 0.299 12 V C 0.069 176.250 176.094 0.144 0.000 1.034 12 V CA -0.905 61.487 62.300 0.152 0.000 0.863 12 V CB 1.761 33.641 31.823 0.096 0.000 0.999 12 V HN 0.986 nan 8.190 nan 0.000 0.423 13 S N 4.968 120.762 115.700 0.156 0.000 2.528 13 S HA 0.454 4.924 4.470 -0.001 0.000 0.277 13 S C 0.192 174.854 174.600 0.102 0.000 1.297 13 S CA -0.711 57.571 58.200 0.137 0.000 1.052 13 S CB 0.401 63.701 63.200 0.167 0.000 0.917 13 S HN 0.861 nan 8.310 nan 0.000 0.492 14 R N 1.217 121.765 120.500 0.081 0.000 2.724 14 R HA 0.389 4.728 4.340 -0.001 0.000 0.284 14 R C -3.137 173.194 176.300 0.052 0.000 1.481 14 R CA -1.876 54.258 56.100 0.057 0.000 1.652 14 R CB -0.429 29.898 30.300 0.047 0.000 1.175 14 R HN 0.338 nan 8.270 nan 0.000 0.613 15 P HA -0.095 nan 4.420 nan 0.000 0.266 15 P C 0.980 178.301 177.300 0.036 0.000 1.180 15 P CA 1.707 64.838 63.100 0.051 0.000 0.765 15 P CB 0.545 32.281 31.700 0.061 0.000 0.806 16 G N 2.367 111.186 108.800 0.031 0.000 2.196 16 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.268 16 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.268 16 G C 0.363 175.275 174.900 0.021 0.000 0.975 16 G CA 0.716 45.830 45.100 0.023 0.000 0.648 16 G HN 0.800 nan 8.290 nan 0.000 0.538 17 R N -1.371 119.143 120.500 0.024 0.000 2.647 17 R HA 0.557 4.896 4.340 -0.001 0.000 0.295 17 R C 0.677 176.992 176.300 0.024 0.000 1.267 17 R CA 0.307 56.419 56.100 0.021 0.000 1.386 17 R CB 0.131 30.442 30.300 0.018 0.000 1.309 17 R HN 1.806 nan 8.270 nan 0.000 0.692 18 G N 1.228 110.044 108.800 0.026 0.000 2.526 18 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.250 18 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.250 18 G C -1.270 173.653 174.900 0.038 0.000 1.289 18 G CA -0.504 44.614 45.100 0.029 0.000 0.947 18 G HN 0.381 nan 8.290 nan 0.000 0.517 19 E N 1.632 121.858 120.200 0.044 0.000 2.343 19 E HA 0.570 4.920 4.350 -0.001 0.000 0.269 19 E C -1.638 175.007 176.600 0.075 0.000 1.047 19 E CA -1.336 55.097 56.400 0.055 0.000 0.874 19 E CB 0.826 30.560 29.700 0.057 0.000 1.033 19 E HN 0.423 nan 8.360 nan 0.000 0.409 20 P HA -0.005 nan 4.420 nan 0.000 0.265 20 P C -0.746 176.647 177.300 0.154 0.000 1.193 20 P CA -0.137 63.035 63.100 0.120 0.000 0.765 20 P CB 0.582 32.364 31.700 0.136 0.000 0.823 21 R N 3.353 123.938 120.500 0.141 0.000 2.401 21 R HA 0.279 4.619 4.340 -0.001 0.000 0.299 21 R C -1.252 175.192 176.300 0.240 0.000 1.064 21 R CA 0.012 56.200 56.100 0.146 0.000 1.000 21 R CB -0.807 29.542 30.300 0.081 0.000 0.973 21 R HN 0.421 nan 8.270 nan 0.000 0.438 22 F N 6.834 126.844 119.950 0.100 0.000 2.477 22 F HA 0.524 5.051 4.527 -0.001 0.000 0.335 22 F C -1.281 174.608 175.800 0.148 0.000 1.130 22 F CA -1.185 56.908 58.000 0.155 0.000 0.948 22 F CB 0.981 40.118 39.000 0.228 0.000 1.154 22 F HN 0.326 nan 8.300 nan 0.000 0.439 23 I N 5.279 125.491 120.570 -0.597 0.000 2.530 23 I HA 0.708 4.878 4.170 -0.001 0.000 0.297 23 I C -0.486 175.219 176.117 -0.687 0.000 1.011 23 I CA -0.875 60.128 61.300 -0.494 0.000 1.107 23 I CB 1.282 39.144 38.000 -0.231 0.000 1.285 23 I HN 0.750 nan 8.210 nan 0.000 0.436 24 A N 6.001 128.590 122.820 -0.385 0.000 2.422 24 A HA 0.857 5.177 4.320 -0.001 0.000 0.302 24 A C -0.829 176.678 177.584 -0.128 0.000 1.041 24 A CA -0.508 51.394 52.037 -0.225 0.000 0.708 24 A CB 1.995 21.023 19.000 0.046 0.000 1.257 24 A HN 0.678 nan 8.150 nan 0.000 0.414 25 V N -0.892 118.931 119.914 -0.152 0.000 3.114 25 V HA 1.040 5.160 4.120 -0.001 0.000 0.308 25 V C -0.130 175.905 176.094 -0.098 0.000 1.168 25 V CA -0.102 62.130 62.300 -0.113 0.000 1.015 25 V CB 1.572 33.383 31.823 -0.020 0.000 1.050 25 V HN 1.840 nan 8.190 nan 0.000 0.433 26 G N 0.719 109.314 108.800 -0.341 0.000 2.667 26 G HA2 0.739 4.698 3.960 -0.001 0.000 0.298 26 G HA3 0.739 4.698 3.960 -0.001 0.000 0.298 26 G C -2.247 172.384 174.900 -0.448 0.000 1.377 26 G CA -0.638 44.147 45.100 -0.525 0.000 0.964 26 G HN 0.761 nan 8.290 nan 0.000 0.493 27 Y N -0.354 119.983 120.300 0.063 0.000 2.570 27 Y HA 0.666 5.215 4.550 -0.001 0.000 0.345 27 Y C -0.155 175.995 175.900 0.417 0.000 1.014 27 Y CA -1.026 57.310 58.100 0.393 0.000 1.063 27 Y CB 2.895 41.550 38.460 0.325 0.000 1.272 27 Y HN 0.377 nan 8.280 nan 0.000 0.477 28 V N 2.852 123.072 119.914 0.510 0.000 2.447 28 V HA 0.314 4.434 4.120 -0.001 0.000 0.292 28 V C -0.528 175.753 176.094 0.312 0.000 1.021 28 V CA -0.935 61.505 62.300 0.234 0.000 0.850 28 V CB 0.817 32.641 31.823 0.001 0.000 1.005 28 V HN 0.948 nan 8.190 nan 0.000 0.426 29 D N 3.004 123.559 120.400 0.258 0.000 3.321 29 D HA -0.223 4.416 4.640 -0.001 0.000 0.178 29 D C 0.515 177.023 176.300 0.346 0.000 1.208 29 D CA 1.610 55.764 54.000 0.256 0.000 1.074 29 D CB -0.169 40.810 40.800 0.298 0.000 0.560 29 D HN 0.676 nan 8.370 nan 0.000 0.618 30 D N 0.471 121.114 120.400 0.405 0.000 2.336 30 D HA 0.102 4.742 4.640 -0.001 0.000 0.228 30 D C -0.162 176.605 176.300 0.780 0.000 1.120 30 D CA 0.520 54.827 54.000 0.512 0.000 0.839 30 D CB 0.045 41.048 40.800 0.338 0.000 0.932 30 D HN 0.027 nan 8.370 nan 0.000 0.509 31 T N 0.951 115.920 114.554 0.691 0.000 2.770 31 T HA 0.150 4.500 4.350 -0.001 0.000 0.283 31 T C -0.016 174.889 174.700 0.341 0.000 0.988 31 T CA -0.513 61.883 62.100 0.495 0.000 0.957 31 T CB 2.446 71.561 68.868 0.413 0.000 0.930 31 T HN -0.053 nan 8.240 nan 0.000 0.443 32 Q N 2.629 122.397 119.800 -0.053 0.000 2.288 32 Q HA 0.285 4.625 4.340 -0.001 0.000 0.254 32 Q C -0.134 175.756 176.000 -0.184 0.000 0.932 32 Q CA -0.256 55.186 55.803 -0.602 0.000 0.902 32 Q CB 0.424 28.706 28.738 -0.760 0.000 1.203 32 Q HN 0.812 nan 8.270 nan 0.000 0.415 33 F N 2.336 122.065 119.950 -0.368 0.000 2.711 33 F HA 0.285 4.812 4.527 -0.001 0.000 0.296 33 F C -0.038 175.594 175.800 -0.279 0.000 1.096 33 F CA -0.360 57.378 58.000 -0.437 0.000 1.280 33 F CB 0.115 38.720 39.000 -0.659 0.000 1.060 33 F HN 0.174 nan 8.300 nan 0.000 0.608 34 V N 0.245 119.740 119.914 -0.697 0.000 3.159 34 V HA 0.947 5.066 4.120 -0.001 0.000 0.308 34 V C -1.098 174.833 176.094 -0.271 0.000 1.190 34 V CA -1.117 60.987 62.300 -0.327 0.000 1.037 34 V CB 2.053 33.754 31.823 -0.203 0.000 1.060 34 V HN 0.635 nan 8.190 nan 0.000 0.437 35 R N 1.450 121.898 120.500 -0.088 0.000 2.692 35 R HA 0.847 5.186 4.340 -0.001 0.000 0.269 35 R C -2.020 174.336 176.300 0.093 0.000 1.030 35 R CA -0.589 55.480 56.100 -0.051 0.000 0.882 35 R CB 1.311 31.545 30.300 -0.110 0.000 1.250 35 R HN 1.239 nan 8.270 nan 0.000 0.465 36 F N 1.168 121.074 119.950 -0.073 0.000 2.588 36 F HA 0.545 5.072 4.527 -0.001 0.000 0.314 36 F C -1.770 174.004 175.800 -0.043 0.000 1.134 36 F CA -0.678 57.314 58.000 -0.014 0.000 0.961 36 F CB 2.400 41.441 39.000 0.068 0.000 1.239 36 F HN 0.706 nan 8.300 nan 0.000 0.448 37 D N 2.930 122.856 120.400 -0.789 0.000 2.620 37 D HA 0.184 4.823 4.640 -0.001 0.000 0.252 37 D C 0.666 176.573 176.300 -0.655 0.000 1.207 37 D CA 0.121 53.805 54.000 -0.526 0.000 0.884 37 D CB 2.210 42.828 40.800 -0.303 0.000 1.262 37 D HN 0.591 nan 8.370 nan 0.000 0.552 38 S N 2.693 118.211 115.700 -0.303 0.000 2.419 38 S HA -0.202 4.268 4.470 -0.001 0.000 0.235 38 S C 0.906 175.455 174.600 -0.085 0.000 1.019 38 S CA 1.069 59.224 58.200 -0.074 0.000 0.982 38 S CB 0.046 63.375 63.200 0.214 0.000 0.789 38 S HN 0.390 nan 8.310 nan 0.000 0.490 39 D N 1.890 122.230 120.400 -0.100 0.000 2.349 39 D HA 0.463 5.102 4.640 -0.001 0.000 0.215 39 D C 0.823 177.065 176.300 -0.098 0.000 1.016 39 D CA 0.600 54.558 54.000 -0.069 0.000 0.870 39 D CB 0.075 40.847 40.800 -0.047 0.000 0.917 39 D HN 0.625 nan 8.370 nan 0.000 0.524 40 A N 0.302 123.024 122.820 -0.164 0.000 2.313 40 A HA 0.569 4.888 4.320 -0.001 0.000 0.261 40 A C 1.536 179.052 177.584 -0.113 0.000 1.090 40 A CA 0.265 52.210 52.037 -0.152 0.000 0.807 40 A CB 0.585 19.456 19.000 -0.214 0.000 1.055 40 A HN 0.135 nan 8.150 nan 0.000 0.492 41 A N 0.445 123.214 122.820 -0.085 0.000 1.872 41 A HA 0.004 4.324 4.320 -0.001 0.000 0.214 41 A C 2.421 179.980 177.584 -0.042 0.000 1.187 41 A CA 2.066 54.071 52.037 -0.054 0.000 0.614 41 A CB -1.255 17.718 19.000 -0.046 0.000 0.826 41 A HN 1.673 nan 8.150 nan 0.000 0.442 42 S N -1.427 114.241 115.700 -0.053 0.000 2.383 42 S HA -0.227 4.242 4.470 -0.001 0.000 0.229 42 S C 0.865 175.481 174.600 0.028 0.000 1.030 42 S CA 1.339 59.524 58.200 -0.024 0.000 1.002 42 S CB -0.441 62.734 63.200 -0.042 0.000 0.829 42 S HN 0.547 nan 8.310 nan 0.000 0.467 43 Q N 0.581 120.390 119.800 0.016 0.000 2.451 43 Q HA -0.140 4.200 4.340 -0.001 0.000 0.305 43 Q C -0.576 175.639 176.000 0.358 0.000 1.345 43 Q CA 1.016 56.919 55.803 0.168 0.000 0.854 43 Q CB -1.444 27.384 28.738 0.149 0.000 1.162 43 Q HN 0.790 nan 8.270 nan 0.000 0.440 44 R N -0.624 120.087 120.500 0.351 0.000 2.707 44 R HA 0.498 4.837 4.340 -0.001 0.000 0.272 44 R C -0.301 176.252 176.300 0.421 0.000 1.011 44 R CA -1.192 55.113 56.100 0.341 0.000 0.893 44 R CB 0.879 31.264 30.300 0.141 0.000 1.233 44 R HN 0.097 nan 8.270 nan 0.000 0.464 45 M N 2.191 122.010 119.600 0.366 0.000 2.246 45 M HA 0.093 4.573 4.480 -0.001 0.000 0.350 45 M C -0.728 175.717 176.300 0.241 0.000 1.406 45 M CA 1.071 56.590 55.300 0.366 0.000 1.089 45 M CB 0.283 33.077 32.600 0.323 0.000 1.782 45 M HN 0.405 nan 8.290 nan 0.000 0.457 46 E N 6.731 126.995 120.200 0.106 0.000 2.244 46 E HA 0.561 4.910 4.350 -0.001 0.000 0.266 46 E C -2.547 173.985 176.600 -0.113 0.000 0.914 46 E CA -2.110 54.184 56.400 -0.176 0.000 0.794 46 E CB 1.280 30.888 29.700 -0.153 0.000 1.210 46 E HN 0.478 nan 8.360 nan 0.000 0.414 47 P HA 0.214 nan 4.420 nan 0.000 0.282 47 P C -0.313 176.911 177.300 -0.127 0.000 1.249 47 P CA -0.437 62.638 63.100 -0.041 0.000 0.806 47 P CB 1.167 32.812 31.700 -0.092 0.000 0.984 48 R N 0.537 120.948 120.500 -0.149 0.000 2.549 48 R HA 0.507 4.847 4.340 -0.001 0.000 0.361 48 R C -0.051 176.124 176.300 -0.208 0.000 0.969 48 R CA -0.374 55.619 56.100 -0.179 0.000 1.158 48 R CB 0.460 30.641 30.300 -0.199 0.000 1.456 48 R HN 0.586 nan 8.270 nan 0.000 0.540 49 A N 0.558 123.201 122.820 -0.295 0.000 2.455 49 A HA 0.631 4.951 4.320 -0.001 0.000 0.300 49 A C -2.291 175.019 177.584 -0.458 0.000 1.040 49 A CA -1.261 50.522 52.037 -0.424 0.000 0.697 49 A CB 1.952 20.517 19.000 -0.725 0.000 1.265 49 A HN -0.176 nan 8.150 nan 0.000 0.407 50 P HA -0.177 nan 4.420 nan 0.000 0.214 50 P C 1.249 178.496 177.300 -0.088 0.000 1.169 50 P CA 1.912 64.941 63.100 -0.118 0.000 0.908 50 P CB -0.144 31.557 31.700 0.001 0.000 0.791 51 W N -1.037 120.278 121.300 0.026 0.000 3.032 51 W HA 0.061 4.720 4.660 -0.001 0.000 0.254 51 W C 0.540 177.078 176.519 0.032 0.000 1.307 51 W CA -0.096 57.263 57.345 0.023 0.000 1.381 51 W CB -1.051 28.408 29.460 -0.003 0.000 1.117 51 W HN 0.029 nan 8.180 nan 0.000 0.700 52 I N 0.119 120.588 120.570 -0.168 0.000 4.624 52 I HA 0.072 4.242 4.170 -0.001 0.000 0.327 52 I C 2.072 178.300 176.117 0.185 0.000 1.295 52 I CA 0.343 61.594 61.300 -0.081 0.000 1.267 52 I CB 0.091 37.900 38.000 -0.318 0.000 1.249 52 I HN -0.212 nan 8.210 nan 0.000 0.440 53 E N 0.554 120.848 120.200 0.156 0.000 2.267 53 E HA -0.243 4.106 4.350 -0.001 0.000 0.197 53 E C 1.587 178.339 176.600 0.254 0.000 0.998 53 E CA 0.985 57.516 56.400 0.219 0.000 0.830 53 E CB 0.011 29.746 29.700 0.058 0.000 0.751 53 E HN 0.533 nan 8.360 nan 0.000 0.491 54 Q N 0.885 120.797 119.800 0.186 0.000 2.050 54 Q HA -0.099 4.240 4.340 -0.001 0.000 0.202 54 Q C 0.544 176.654 176.000 0.182 0.000 0.980 54 Q CA 0.791 56.691 55.803 0.161 0.000 0.840 54 Q CB -0.322 28.498 28.738 0.136 0.000 0.898 54 Q HN 0.271 nan 8.270 nan 0.000 0.424 55 E N 1.342 121.622 120.200 0.133 0.000 2.708 55 E HA -0.019 4.330 4.350 -0.001 0.000 0.260 55 E C 0.465 177.199 176.600 0.222 0.000 0.937 55 E CA 0.583 56.992 56.400 0.015 0.000 0.953 55 E CB 0.056 29.442 29.700 -0.522 0.000 0.915 55 E HN 0.256 nan 8.360 nan 0.000 0.487 56 G N 3.944 112.859 108.800 0.192 0.000 2.611 56 G HA2 0.112 4.072 3.960 -0.001 0.000 0.273 56 G HA3 0.112 4.072 3.960 -0.001 0.000 0.273 56 G C -1.246 173.869 174.900 0.359 0.000 1.305 56 G CA -0.692 44.564 45.100 0.261 0.000 1.010 56 G HN 0.345 nan 8.290 nan 0.000 0.509 57 P HA -0.113 nan 4.420 nan 0.000 0.219 57 P C 1.260 178.709 177.300 0.249 0.000 1.146 57 P CA 0.895 64.186 63.100 0.319 0.000 0.808 57 P CB 0.301 32.125 31.700 0.207 0.000 0.779 58 E N -0.222 120.095 120.200 0.195 0.000 2.031 58 E HA -0.202 4.148 4.350 -0.001 0.000 0.193 58 E C 2.112 178.789 176.600 0.129 0.000 0.994 58 E CA 1.141 57.632 56.400 0.151 0.000 0.800 58 E CB -1.071 28.719 29.700 0.149 0.000 0.752 58 E HN 0.249 nan 8.360 nan 0.000 0.447 59 Y N -0.327 119.960 120.300 -0.022 0.000 2.081 59 Y HA -0.281 4.269 4.550 -0.001 0.000 0.280 59 Y C 2.250 177.992 175.900 -0.263 0.000 1.163 59 Y CA 2.525 60.506 58.100 -0.198 0.000 1.135 59 Y CB -0.742 37.491 38.460 -0.377 0.000 0.970 59 Y HN 0.085 nan 8.280 nan 0.000 0.498 60 W N 0.536 121.938 121.300 0.169 0.000 2.374 60 W HA -0.162 4.497 4.660 -0.001 0.000 0.288 60 W C 2.006 178.514 176.519 -0.019 0.000 1.218 60 W CA 0.882 58.259 57.345 0.052 0.000 1.245 60 W CB -0.237 29.300 29.460 0.128 0.000 1.126 60 W HN 0.104 nan 8.180 nan 0.000 0.545 61 D N -0.794 119.721 120.400 0.192 0.000 2.162 61 D HA -0.062 4.578 4.640 -0.001 0.000 0.203 61 D C 2.396 178.706 176.300 0.017 0.000 0.967 61 D CA 1.608 55.673 54.000 0.109 0.000 0.840 61 D CB -0.970 39.892 40.800 0.103 0.000 0.972 61 D HN 0.174 nan 8.370 nan 0.000 0.482 62 G N 0.908 109.682 108.800 -0.043 0.000 2.404 62 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.215 62 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.215 62 G C 1.492 176.284 174.900 -0.180 0.000 1.174 62 G CA 0.365 45.406 45.100 -0.100 0.000 0.780 62 G HN 0.116 nan 8.290 nan 0.000 0.537 63 E N 0.551 120.566 120.200 -0.309 0.000 2.150 63 E HA -0.062 4.287 4.350 -0.001 0.000 0.193 63 E C 2.662 179.145 176.600 -0.195 0.000 0.985 63 E CA 1.035 57.232 56.400 -0.339 0.000 0.814 63 E CB -0.633 28.741 29.700 -0.543 0.000 0.752 63 E HN 0.308 nan 8.360 nan 0.000 0.466 64 T N 1.006 115.512 114.554 -0.079 0.000 2.904 64 T HA -0.095 4.255 4.350 -0.001 0.000 0.267 64 T C 1.880 176.508 174.700 -0.120 0.000 1.059 64 T CA 0.925 62.992 62.100 -0.054 0.000 1.137 64 T CB 0.083 68.992 68.868 0.070 0.000 0.879 64 T HN 0.128 nan 8.240 nan 0.000 0.467 65 R N 1.182 121.628 120.500 -0.089 0.000 2.062 65 R HA -0.034 4.306 4.340 -0.001 0.000 0.231 65 R C 2.216 178.453 176.300 -0.104 0.000 1.136 65 R CA 1.348 57.401 56.100 -0.077 0.000 0.948 65 R CB -0.024 30.248 30.300 -0.048 0.000 0.845 65 R HN 0.294 nan 8.270 nan 0.000 0.430 66 K N 0.011 120.337 120.400 -0.122 0.000 2.057 66 K HA -0.088 4.232 4.320 -0.001 0.000 0.206 66 K C 2.042 178.564 176.600 -0.129 0.000 1.050 66 K CA 1.282 57.517 56.287 -0.087 0.000 0.935 66 K CB -0.342 32.087 32.500 -0.118 0.000 0.715 66 K HN 0.046 nan 8.250 nan 0.000 0.439 67 V N 2.124 121.849 119.914 -0.314 0.000 2.407 67 V HA -0.282 3.837 4.120 -0.001 0.000 0.248 67 V C 1.895 177.736 176.094 -0.422 0.000 1.055 67 V CA 1.819 63.865 62.300 -0.423 0.000 1.049 67 V CB -0.211 31.293 31.823 -0.532 0.000 0.662 67 V HN 0.267 nan 8.190 nan 0.000 0.455 68 K N -0.186 119.958 120.400 -0.428 0.000 2.057 68 K HA -0.101 4.218 4.320 -0.001 0.000 0.207 68 K C 2.284 178.773 176.600 -0.185 0.000 1.049 68 K CA 1.408 57.507 56.287 -0.313 0.000 0.931 68 K CB -0.451 31.945 32.500 -0.174 0.000 0.714 68 K HN 0.572 nan 8.250 nan 0.000 0.440 69 A N 1.266 124.021 122.820 -0.108 0.000 1.883 69 A HA -0.222 4.098 4.320 -0.001 0.000 0.217 69 A C 1.767 179.293 177.584 -0.097 0.000 1.186 69 A CA 1.744 53.733 52.037 -0.079 0.000 0.624 69 A CB -0.846 18.128 19.000 -0.042 0.000 0.822 69 A HN 0.281 nan 8.150 nan 0.000 0.444 70 H N -0.397 118.533 119.070 -0.232 0.000 2.289 70 H HA -0.124 4.432 4.556 -0.001 0.000 0.296 70 H C 2.659 177.767 175.328 -0.366 0.000 1.091 70 H CA 1.767 57.685 56.048 -0.216 0.000 1.274 70 H CB -0.580 29.063 29.762 -0.198 0.000 1.364 70 H HN 0.514 nan 8.280 nan 0.000 0.490 71 S N -0.262 115.041 115.700 -0.661 0.000 2.368 71 S HA -0.289 4.180 4.470 -0.001 0.000 0.226 71 S C 2.175 176.500 174.600 -0.459 0.000 1.044 71 S CA 1.805 59.285 58.200 -1.201 0.000 1.062 71 S CB -0.218 62.522 63.200 -0.768 0.000 0.931 71 S HN 0.488 nan 8.310 nan 0.000 0.440 72 Q N -0.348 119.294 119.800 -0.264 0.000 2.050 72 Q HA -0.118 4.221 4.340 -0.001 0.000 0.202 72 Q C 2.280 178.178 176.000 -0.170 0.000 0.980 72 Q CA 1.915 57.623 55.803 -0.158 0.000 0.840 72 Q CB -0.756 27.912 28.738 -0.118 0.000 0.898 72 Q HN 0.594 nan 8.270 nan 0.000 0.424 73 T N -0.246 114.175 114.554 -0.222 0.000 2.635 73 T HA -0.199 4.151 4.350 -0.001 0.000 0.267 73 T C 1.230 175.719 174.700 -0.352 0.000 1.040 73 T CA 1.955 63.873 62.100 -0.302 0.000 1.156 73 T CB -0.273 68.343 68.868 -0.420 0.000 0.863 73 T HN 0.467 nan 8.240 nan 0.000 0.430 74 H N -0.342 118.663 119.070 -0.108 0.000 2.547 74 H HA 0.238 4.793 4.556 -0.001 0.000 0.272 74 H C 2.260 177.587 175.328 -0.001 0.000 0.989 74 H CA 0.556 56.606 56.048 0.003 0.000 1.214 74 H CB 0.051 29.879 29.762 0.110 0.000 1.389 74 H HN 0.161 nan 8.280 nan 0.000 0.577 75 R N 0.217 120.715 120.500 -0.004 0.000 2.119 75 R HA -0.046 4.293 4.340 -0.001 0.000 0.222 75 R C 1.371 177.655 176.300 -0.027 0.000 1.088 75 R CA 0.698 56.803 56.100 0.009 0.000 0.984 75 R CB 0.145 30.433 30.300 -0.020 0.000 0.884 75 R HN 0.164 nan 8.270 nan 0.000 0.447 76 V N 0.845 120.712 119.914 -0.079 0.000 2.535 76 V HA -0.149 3.971 4.120 -0.001 0.000 0.246 76 V C 1.538 177.549 176.094 -0.139 0.000 1.045 76 V CA 1.511 63.747 62.300 -0.107 0.000 1.058 76 V CB -0.306 31.441 31.823 -0.127 0.000 0.689 76 V HN 0.292 nan 8.190 nan 0.000 0.461 77 D N 0.598 120.913 120.400 -0.141 0.000 2.133 77 D HA -0.187 4.453 4.640 -0.001 0.000 0.195 77 D C 2.117 178.304 176.300 -0.189 0.000 0.997 77 D CA 1.433 55.327 54.000 -0.178 0.000 0.840 77 D CB -0.181 40.562 40.800 -0.094 0.000 0.947 77 D HN 0.340 nan 8.370 nan 0.000 0.452 78 L N 0.524 121.704 121.223 -0.073 0.000 2.042 78 L HA -0.125 4.214 4.340 -0.001 0.000 0.210 78 L C 2.632 179.433 176.870 -0.116 0.000 1.076 78 L CA 1.547 56.365 54.840 -0.037 0.000 0.749 78 L CB -0.731 41.370 42.059 0.070 0.000 0.893 78 L HN 0.068 nan 8.230 nan 0.000 0.432 79 G N -0.725 108.001 108.800 -0.123 0.000 2.484 79 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.215 79 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.215 79 G C 1.506 176.257 174.900 -0.247 0.000 1.219 79 G CA 1.321 46.334 45.100 -0.146 0.000 0.791 79 G HN 0.300 nan 8.290 nan 0.000 0.550 80 T N 1.743 116.093 114.554 -0.341 0.000 2.565 80 T HA -0.196 4.154 4.350 -0.001 0.000 0.265 80 T C 2.403 176.653 174.700 -0.750 0.000 1.082 80 T CA 1.520 63.265 62.100 -0.592 0.000 1.173 80 T CB -0.517 67.964 68.868 -0.646 0.000 0.864 80 T HN 0.141 nan 8.240 nan 0.000 0.425 81 L N 0.673 121.530 121.223 -0.611 0.000 2.043 81 L HA -0.165 4.174 4.340 -0.001 0.000 0.212 81 L C 2.929 179.699 176.870 -0.167 0.000 1.075 81 L CA 1.578 56.142 54.840 -0.460 0.000 0.752 81 L CB -0.642 40.881 42.059 -0.894 0.000 0.891 81 L HN 0.260 nan 8.230 nan 0.000 0.432 82 R N 0.447 120.834 120.500 -0.190 0.000 2.139 82 R HA -0.172 4.167 4.340 -0.001 0.000 0.243 82 R C 2.072 178.352 176.300 -0.033 0.000 1.145 82 R CA 1.696 57.747 56.100 -0.082 0.000 0.976 82 R CB -0.350 29.884 30.300 -0.110 0.000 0.866 82 R HN 0.411 nan 8.270 nan 0.000 0.449 83 G N -0.836 107.890 108.800 -0.123 0.000 2.459 83 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.213 83 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.213 83 G C 0.838 175.732 174.900 -0.010 0.000 1.155 83 G CA -0.048 45.001 45.100 -0.086 0.000 0.811 83 G HN 0.264 nan 8.290 nan 0.000 0.534 84 Y N -0.104 120.092 120.300 -0.174 0.000 2.465 84 Y HA -0.011 4.539 4.550 -0.001 0.000 0.289 84 Y C 1.311 176.965 175.900 -0.410 0.000 1.150 84 Y CA -0.009 57.883 58.100 -0.345 0.000 1.293 84 Y CB -0.294 37.845 38.460 -0.535 0.000 0.977 84 Y HN 0.351 nan 8.280 nan 0.000 0.556 85 Y N -1.457 118.926 120.300 0.137 0.000 2.641 85 Y HA 0.218 4.768 4.550 -0.001 0.000 0.248 85 Y C 0.348 176.292 175.900 0.073 0.000 1.170 85 Y CA -1.148 57.022 58.100 0.115 0.000 1.201 85 Y CB -0.439 38.124 38.460 0.171 0.000 1.232 85 Y HN -0.106 nan 8.280 nan 0.000 0.537 86 N N 2.089 120.883 118.700 0.156 0.000 2.667 86 N HA -0.224 4.516 4.740 -0.001 0.000 0.263 86 N C -0.883 174.692 175.510 0.108 0.000 1.038 86 N CA 0.701 53.810 53.050 0.097 0.000 0.749 86 N CB -0.519 38.015 38.487 0.078 0.000 0.892 86 N HN 0.491 nan 8.380 nan 0.000 0.546 87 Q N -0.353 119.506 119.800 0.099 0.000 2.235 87 Q HA 0.412 4.751 4.340 -0.001 0.000 0.256 87 Q C 0.077 176.114 176.000 0.062 0.000 0.951 87 Q CA -0.765 55.090 55.803 0.086 0.000 0.890 87 Q CB 1.615 30.378 28.738 0.041 0.000 1.279 87 Q HN 0.343 nan 8.270 nan 0.000 0.444 88 S N 1.162 116.915 115.700 0.087 0.000 2.525 88 S HA -0.055 4.415 4.470 -0.001 0.000 0.285 88 S C 0.846 175.496 174.600 0.084 0.000 1.283 88 S CA -0.168 58.078 58.200 0.077 0.000 1.072 88 S CB 0.311 63.559 63.200 0.080 0.000 0.867 88 S HN 0.664 nan 8.310 nan 0.000 0.492 89 E N 3.889 124.122 120.200 0.055 0.000 2.512 89 E HA 0.086 4.435 4.350 -0.001 0.000 0.195 89 E C 1.417 178.059 176.600 0.070 0.000 1.083 89 E CA 0.547 56.980 56.400 0.054 0.000 0.873 89 E CB -0.151 29.567 29.700 0.029 0.000 0.897 89 E HN 0.673 nan 8.360 nan 0.000 0.514 90 A N 1.835 124.699 122.820 0.074 0.000 1.903 90 A HA 0.192 4.512 4.320 -0.001 0.000 0.213 90 A C 1.611 179.243 177.584 0.079 0.000 1.185 90 A CA 0.670 52.745 52.037 0.063 0.000 0.628 90 A CB -0.482 18.546 19.000 0.047 0.000 0.830 90 A HN 0.314 nan 8.150 nan 0.000 0.446 91 G N -0.102 108.768 108.800 0.117 0.000 2.527 91 G HA2 0.393 4.352 3.960 -0.001 0.000 0.248 91 G HA3 0.393 4.352 3.960 -0.001 0.000 0.248 91 G C 0.142 175.136 174.900 0.156 0.000 1.231 91 G CA 0.563 45.724 45.100 0.101 0.000 0.838 91 G HN 0.462 nan 8.290 nan 0.000 0.570 92 S N 0.423 116.129 115.700 0.011 0.000 2.562 92 S HA 0.566 5.035 4.470 -0.001 0.000 0.275 92 S C -0.331 174.188 174.600 -0.135 0.000 1.281 92 S CA -0.577 57.643 58.200 0.034 0.000 1.045 92 S CB 0.633 63.828 63.200 -0.009 0.000 0.962 92 S HN 0.651 nan 8.310 nan 0.000 0.503 93 H N 0.676 119.769 119.070 0.038 0.000 2.908 93 H HA 0.646 5.201 4.556 -0.001 0.000 0.350 93 H C -0.501 174.865 175.328 0.063 0.000 1.217 93 H CA -0.474 55.579 56.048 0.009 0.000 1.168 93 H CB 1.989 31.799 29.762 0.080 0.000 1.891 93 H HN 0.618 nan 8.280 nan 0.000 0.566 94 T N 1.068 115.713 114.554 0.151 0.000 2.893 94 T HA 0.576 4.926 4.350 -0.001 0.000 0.291 94 T C -1.084 173.801 174.700 0.309 0.000 1.028 94 T CA -0.698 61.508 62.100 0.178 0.000 0.995 94 T CB 1.433 70.346 68.868 0.076 0.000 1.051 94 T HN 0.255 nan 8.240 nan 0.000 0.470 95 V N 2.807 122.908 119.914 0.312 0.000 2.577 95 V HA 0.521 4.641 4.120 -0.001 0.000 0.303 95 V C -0.771 175.490 176.094 0.280 0.000 1.042 95 V CA -0.828 61.688 62.300 0.361 0.000 0.872 95 V CB 1.932 33.983 31.823 0.381 0.000 0.998 95 V HN 0.826 nan 8.190 nan 0.000 0.423 96 Q N 3.462 123.420 119.800 0.263 0.000 2.356 96 Q HA 0.652 4.992 4.340 -0.001 0.000 0.270 96 Q C -0.883 175.175 176.000 0.097 0.000 1.058 96 Q CA -0.700 55.210 55.803 0.177 0.000 0.802 96 Q CB 3.215 32.050 28.738 0.161 0.000 1.303 96 Q HN 0.570 nan 8.270 nan 0.000 0.444 97 R N 2.652 123.168 120.500 0.026 0.000 2.628 97 R HA 0.581 4.921 4.340 -0.001 0.000 0.288 97 R C -1.677 174.695 176.300 0.120 0.000 0.980 97 R CA -0.655 55.346 56.100 -0.165 0.000 0.891 97 R CB 1.805 31.889 30.300 -0.361 0.000 1.188 97 R HN 0.600 nan 8.270 nan 0.000 0.450 98 M N 5.673 125.307 119.600 0.057 0.000 2.182 98 M HA 0.251 4.730 4.480 -0.001 0.000 0.266 98 M C -2.148 174.241 176.300 0.149 0.000 0.989 98 M CA -0.657 54.636 55.300 -0.012 0.000 1.003 98 M CB 1.306 33.895 32.600 -0.019 0.000 1.812 98 M HN 0.617 nan 8.290 nan 0.000 0.472 99 Y N 2.240 122.672 120.300 0.220 0.000 2.545 99 Y HA 0.994 5.543 4.550 -0.001 0.000 0.348 99 Y C -0.279 175.842 175.900 0.368 0.000 1.002 99 Y CA -0.694 57.645 58.100 0.399 0.000 1.039 99 Y CB 1.536 40.375 38.460 0.631 0.000 1.271 99 Y HN 0.860 nan 8.280 nan 0.000 0.467 100 G N -0.421 108.812 108.800 0.721 0.000 2.321 100 G HA2 0.479 4.438 3.960 -0.001 0.000 0.296 100 G HA3 0.479 4.438 3.960 -0.001 0.000 0.296 100 G C -1.722 173.509 174.900 0.552 0.000 1.287 100 G CA -0.462 44.977 45.100 0.565 0.000 0.846 100 G HN 1.515 nan 8.290 nan 0.000 0.508 101 c N -0.876 117.951 118.600 0.379 0.000 2.898 101 c HA 0.910 5.479 4.570 -0.001 0.000 0.304 101 c C -1.331 172.842 174.090 0.138 0.000 1.237 101 c CA -1.192 55.292 56.329 0.259 0.000 1.529 101 c CB 1.715 44.363 42.510 0.231 0.000 2.021 101 c HN 0.692 nan 8.230 nan 0.000 0.474 102 D N 0.856 121.234 120.400 -0.036 0.000 2.342 102 D HA 0.716 5.356 4.640 -0.001 0.000 0.243 102 D C -0.337 175.837 176.300 -0.210 0.000 1.019 102 D CA -0.075 53.885 54.000 -0.067 0.000 0.864 102 D CB 2.174 42.960 40.800 -0.024 0.000 1.315 102 D HN 0.927 nan 8.370 nan 0.000 0.468 103 V N -1.480 118.368 119.914 -0.110 0.000 2.962 103 V HA 0.958 5.077 4.120 -0.001 0.000 0.313 103 V C 0.553 176.625 176.094 -0.037 0.000 1.099 103 V CA -0.897 61.358 62.300 -0.076 0.000 0.971 103 V CB 1.533 33.350 31.823 -0.011 0.000 1.028 103 V HN 0.497 nan 8.190 nan 0.000 0.430 104 G N 1.118 109.925 108.800 0.011 0.000 2.563 104 G HA2 0.404 4.363 3.960 -0.001 0.000 0.283 104 G HA3 0.404 4.363 3.960 -0.001 0.000 0.283 104 G C 1.072 176.043 174.900 0.118 0.000 1.309 104 G CA 0.103 45.218 45.100 0.026 0.000 1.022 104 G HN 1.584 nan 8.290 nan 0.000 0.501 105 S N -0.370 115.387 115.700 0.095 0.000 2.440 105 S HA -0.179 4.291 4.470 -0.001 0.000 0.238 105 S C 1.511 176.265 174.600 0.256 0.000 1.010 105 S CA 1.781 60.082 58.200 0.167 0.000 0.972 105 S CB -0.255 62.988 63.200 0.071 0.000 0.774 105 S HN 0.696 nan 8.310 nan 0.000 0.501 106 D N -0.761 119.748 120.400 0.181 0.000 2.363 106 D HA -0.125 4.515 4.640 -0.001 0.000 0.226 106 D C -0.140 176.332 176.300 0.286 0.000 1.020 106 D CA -0.063 54.018 54.000 0.134 0.000 0.892 106 D CB -0.887 39.960 40.800 0.078 0.000 0.900 106 D HN 0.506 nan 8.370 nan 0.000 0.531 107 W N 0.813 122.137 121.300 0.039 0.000 4.551 107 W HA -0.235 4.424 4.660 -0.001 0.000 0.343 107 W C -0.073 176.470 176.519 0.039 0.000 1.269 107 W CA -0.379 56.997 57.345 0.051 0.000 0.799 107 W CB -2.645 26.839 29.460 0.040 0.000 2.352 107 W HN 0.078 nan 8.180 nan 0.000 1.462 108 R N -0.108 120.526 120.500 0.224 0.000 2.598 108 R HA 0.502 4.841 4.340 -0.001 0.000 0.279 108 R C 0.261 176.646 176.300 0.141 0.000 0.984 108 R CA -1.288 54.913 56.100 0.168 0.000 0.999 108 R CB 0.705 31.084 30.300 0.133 0.000 1.114 108 R HN -0.143 nan 8.270 nan 0.000 0.493 109 F N 2.454 122.428 119.950 0.040 0.000 2.623 109 F HA -0.107 4.420 4.527 -0.001 0.000 0.383 109 F C 0.644 176.454 175.800 0.017 0.000 1.077 109 F CA 0.439 58.451 58.000 0.021 0.000 1.268 109 F CB 0.518 39.518 39.000 0.001 0.000 1.053 109 F HN 0.385 nan 8.300 nan 0.000 0.571 110 L N 5.943 126.686 121.223 -0.800 0.000 2.840 110 L HA 0.392 4.732 4.340 -0.001 0.000 0.249 110 L C -0.438 176.058 176.870 -0.624 0.000 1.119 110 L CA 0.490 55.043 54.840 -0.479 0.000 0.930 110 L CB -0.336 41.573 42.059 -0.249 0.000 1.295 110 L HN 0.800 nan 8.230 nan 0.000 0.534 111 R N -2.262 117.457 120.500 -1.301 0.000 4.562 111 R HA 0.492 4.832 4.340 -0.001 0.000 0.256 111 R C -0.989 174.957 176.300 -0.590 0.000 0.950 111 R CA -0.257 55.436 56.100 -0.679 0.000 1.135 111 R CB -0.840 29.234 30.300 -0.377 0.000 1.264 111 R HN -0.002 nan 8.270 nan 0.000 0.624 112 G N 0.863 109.569 108.800 -0.156 0.000 2.714 112 G HA2 0.799 4.758 3.960 -0.001 0.000 0.292 112 G HA3 0.799 4.758 3.960 -0.001 0.000 0.292 112 G C -1.687 173.045 174.900 -0.280 0.000 1.308 112 G CA -0.849 44.247 45.100 -0.007 0.000 0.964 112 G HN 0.384 nan 8.290 nan 0.000 0.484 113 Y N -1.861 118.613 120.300 0.291 0.000 2.705 113 Y HA 0.730 5.280 4.550 -0.001 0.000 0.332 113 Y C -0.267 175.920 175.900 0.479 0.000 1.157 113 Y CA -0.922 57.366 58.100 0.313 0.000 1.091 113 Y CB 2.565 41.175 38.460 0.250 0.000 1.301 113 Y HN 0.776 nan 8.280 nan 0.000 0.488 114 H N -0.345 119.057 119.070 0.553 0.000 5.612 114 H HA 0.281 4.836 4.556 -0.001 0.000 0.830 114 H C -1.996 173.705 175.328 0.621 0.000 1.983 114 H CA -0.506 55.890 56.048 0.580 0.000 1.534 114 H CB -0.076 30.004 29.762 0.530 0.000 4.081 114 H HN 0.691 nan 8.280 nan 0.000 0.615 115 Q N 2.688 122.672 119.800 0.306 0.000 2.413 115 Q HA 0.525 4.864 4.340 -0.001 0.000 0.276 115 Q C -1.089 175.059 176.000 0.246 0.000 1.099 115 Q CA -0.992 55.027 55.803 0.361 0.000 0.814 115 Q CB 2.933 31.869 28.738 0.331 0.000 1.379 115 Q HN 0.406 nan 8.270 nan 0.000 0.436 116 Y N -0.327 120.151 120.300 0.297 0.000 2.630 116 Y HA 0.829 5.378 4.550 -0.001 0.000 0.337 116 Y C -0.656 175.431 175.900 0.310 0.000 1.051 116 Y CA -0.985 57.294 58.100 0.298 0.000 1.121 116 Y CB 2.447 41.098 38.460 0.319 0.000 1.299 116 Y HN 0.686 nan 8.280 nan 0.000 0.498 117 A N 1.173 124.280 122.820 0.478 0.000 2.512 117 A HA 0.477 4.797 4.320 -0.001 0.000 0.294 117 A C -2.576 175.245 177.584 0.394 0.000 1.054 117 A CA -0.490 51.781 52.037 0.390 0.000 0.756 117 A CB 0.510 19.669 19.000 0.265 0.000 1.293 117 A HN 0.549 nan 8.150 nan 0.000 0.395 118 Y N 2.366 122.798 120.300 0.220 0.000 2.331 118 Y HA 0.424 4.974 4.550 -0.001 0.000 0.338 118 Y C 0.237 176.202 175.900 0.109 0.000 0.976 118 Y CA -0.749 57.433 58.100 0.136 0.000 1.137 118 Y CB 0.739 39.262 38.460 0.105 0.000 1.172 118 Y HN 0.872 nan 8.280 nan 0.000 0.478 119 D N 4.613 124.901 120.400 -0.187 0.000 2.701 119 D HA -0.208 4.432 4.640 -0.001 0.000 0.235 119 D C 1.214 177.467 176.300 -0.077 0.000 1.155 119 D CA 1.713 55.577 54.000 -0.227 0.000 0.649 119 D CB -1.094 39.448 40.800 -0.430 0.000 1.050 119 D HN 1.179 nan 8.370 nan 0.000 0.425 120 G N -0.688 108.124 108.800 0.020 0.000 2.199 120 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.254 120 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.254 120 G C 0.267 175.212 174.900 0.075 0.000 0.982 120 G CA 0.699 45.824 45.100 0.042 0.000 0.632 120 G HN 0.476 nan 8.290 nan 0.000 0.529 121 K N 1.212 121.675 120.400 0.104 0.000 2.185 121 K HA 0.418 4.737 4.320 -0.001 0.000 0.269 121 K C -0.783 175.947 176.600 0.216 0.000 0.987 121 K CA -1.004 55.363 56.287 0.134 0.000 0.865 121 K CB 1.169 33.737 32.500 0.113 0.000 1.090 121 K HN 0.051 nan 8.250 nan 0.000 0.450 122 D N 2.054 122.569 120.400 0.193 0.000 2.581 122 D HA -0.135 4.505 4.640 -0.001 0.000 0.238 122 D C 0.150 176.619 176.300 0.281 0.000 1.145 122 D CA 0.760 54.900 54.000 0.233 0.000 0.866 122 D CB 0.292 41.199 40.800 0.178 0.000 1.151 122 D HN 0.499 nan 8.370 nan 0.000 0.500 123 Y N 3.382 123.815 120.300 0.221 0.000 2.347 123 Y HA 0.338 4.888 4.550 -0.001 0.000 0.274 123 Y C 0.460 176.441 175.900 0.135 0.000 1.124 123 Y CA 0.248 58.462 58.100 0.191 0.000 1.208 123 Y CB 0.533 39.124 38.460 0.219 0.000 1.142 123 Y HN 0.422 nan 8.280 nan 0.000 0.506 124 I N 0.709 121.461 120.570 0.303 0.000 2.722 124 I HA 0.663 4.832 4.170 -0.001 0.000 0.295 124 I C -1.718 174.677 176.117 0.464 0.000 1.161 124 I CA -0.950 60.471 61.300 0.203 0.000 1.032 124 I CB 1.988 39.972 38.000 -0.027 0.000 1.244 124 I HN 0.216 nan 8.210 nan 0.000 0.421 125 A N 6.218 129.342 122.820 0.507 0.000 2.515 125 A HA 0.675 4.995 4.320 -0.001 0.000 0.298 125 A C -1.870 176.102 177.584 0.646 0.000 1.059 125 A CA -0.540 51.845 52.037 0.580 0.000 0.698 125 A CB 1.687 20.923 19.000 0.393 0.000 1.289 125 A HN 0.654 nan 8.150 nan 0.000 0.404 126 L N 1.529 123.080 121.223 0.547 0.000 2.349 126 L HA 0.411 4.751 4.340 -0.001 0.000 0.275 126 L C 0.446 177.347 176.870 0.052 0.000 1.115 126 L CA 0.234 55.118 54.840 0.074 0.000 0.820 126 L CB 0.463 42.471 42.059 -0.086 0.000 1.135 126 L HN 0.733 nan 8.230 nan 0.000 0.445 127 K N 3.123 123.488 120.400 -0.060 0.000 2.118 127 K HA 0.117 4.436 4.320 -0.001 0.000 0.240 127 K C 0.866 177.437 176.600 -0.048 0.000 1.035 127 K CA -0.396 55.883 56.287 -0.013 0.000 0.899 127 K CB 0.530 33.020 32.500 -0.017 0.000 1.085 127 K HN 0.661 nan 8.250 nan 0.000 0.498 128 E N 1.193 121.377 120.200 -0.026 0.000 2.085 128 E HA -0.226 4.123 4.350 -0.001 0.000 0.194 128 E C 1.243 177.822 176.600 -0.035 0.000 0.994 128 E CA 1.923 58.301 56.400 -0.036 0.000 0.801 128 E CB -0.123 29.565 29.700 -0.019 0.000 0.743 128 E HN 0.604 nan 8.360 nan 0.000 0.453 129 D N 0.414 120.789 120.400 -0.042 0.000 2.393 129 D HA -0.192 4.447 4.640 -0.001 0.000 0.220 129 D C 0.944 177.194 176.300 -0.084 0.000 0.974 129 D CA 0.566 54.536 54.000 -0.049 0.000 0.931 129 D CB -0.499 40.273 40.800 -0.047 0.000 0.889 129 D HN 0.236 nan 8.370 nan 0.000 0.512 130 L N -2.117 119.034 121.223 -0.119 0.000 4.179 130 L HA -0.314 4.026 4.340 -0.001 0.000 0.418 130 L C 1.449 178.190 176.870 -0.215 0.000 1.168 130 L CA 0.771 55.509 54.840 -0.171 0.000 0.972 130 L CB -1.504 40.486 42.059 -0.114 0.000 2.005 130 L HN 0.258 nan 8.230 nan 0.000 0.935 131 R N -0.465 119.911 120.500 -0.208 0.000 2.521 131 R HA 0.184 4.523 4.340 -0.001 0.000 0.289 131 R C 0.453 176.638 176.300 -0.191 0.000 0.936 131 R CA 0.761 56.763 56.100 -0.164 0.000 1.089 131 R CB 0.761 31.012 30.300 -0.082 0.000 1.348 131 R HN 0.471 nan 8.270 nan 0.000 0.536 132 S N -1.722 113.804 115.700 -0.291 0.000 2.685 132 S HA 0.624 5.094 4.470 -0.001 0.000 0.282 132 S C -1.366 173.021 174.600 -0.356 0.000 1.159 132 S CA -0.941 57.133 58.200 -0.210 0.000 0.833 132 S CB 1.254 64.434 63.200 -0.034 0.000 1.151 132 S HN 0.202 nan 8.310 nan 0.000 0.485 133 W N -0.192 121.172 121.300 0.108 0.000 2.882 133 W HA 0.620 5.280 4.660 -0.001 0.000 0.345 133 W C -0.782 175.792 176.519 0.091 0.000 1.125 133 W CA -0.669 56.759 57.345 0.138 0.000 1.167 133 W CB 1.896 31.462 29.460 0.176 0.000 1.431 133 W HN 0.575 nan 8.180 nan 0.000 0.543 134 T N 2.375 117.154 114.554 0.377 0.000 2.874 134 T HA 0.606 4.956 4.350 -0.001 0.000 0.321 134 T C -0.153 174.633 174.700 0.143 0.000 1.075 134 T CA -0.406 61.821 62.100 0.212 0.000 0.966 134 T CB 0.264 69.242 68.868 0.183 0.000 1.001 134 T HN 0.500 nan 8.240 nan 0.000 0.476 135 A N 2.240 125.096 122.820 0.059 0.000 2.309 135 A HA 0.801 5.120 4.320 -0.001 0.000 0.298 135 A C 1.239 178.783 177.584 -0.067 0.000 1.165 135 A CA -0.457 51.533 52.037 -0.078 0.000 0.821 135 A CB 0.533 19.466 19.000 -0.112 0.000 1.102 135 A HN 0.883 nan 8.150 nan 0.000 0.500 136 A N 2.162 124.908 122.820 -0.123 0.000 1.862 136 A HA 0.310 4.629 4.320 -0.001 0.000 0.211 136 A C 0.802 178.352 177.584 -0.057 0.000 1.220 136 A CA 1.634 53.639 52.037 -0.053 0.000 0.616 136 A CB -0.379 18.609 19.000 -0.021 0.000 0.878 136 A HN 0.880 nan 8.150 nan 0.000 0.453 137 D N -3.007 117.330 120.400 -0.105 0.000 2.712 137 D HA 0.404 5.044 4.640 -0.001 0.000 0.252 137 D C 0.904 177.108 176.300 -0.161 0.000 1.123 137 D CA -0.662 53.293 54.000 -0.076 0.000 1.109 137 D CB 0.044 40.856 40.800 0.020 0.000 1.313 137 D HN -0.080 nan 8.370 nan 0.000 0.629 138 M N -0.145 119.362 119.600 -0.156 0.000 2.159 138 M HA 0.012 4.491 4.480 -0.001 0.000 0.263 138 M C 2.030 178.098 176.300 -0.386 0.000 1.063 138 M CA 1.543 56.702 55.300 -0.235 0.000 1.110 138 M CB -1.548 30.934 32.600 -0.196 0.000 1.374 138 M HN 0.645 nan 8.290 nan 0.000 0.411 139 A N 0.631 123.195 122.820 -0.427 0.000 1.841 139 A HA -0.052 4.268 4.320 -0.001 0.000 0.216 139 A C 2.466 179.679 177.584 -0.618 0.000 1.199 139 A CA 2.545 54.193 52.037 -0.649 0.000 0.621 139 A CB -1.220 17.403 19.000 -0.629 0.000 0.835 139 A HN 0.467 nan 8.150 nan 0.000 0.445 140 A N -1.229 121.188 122.820 -0.672 0.000 1.978 140 A HA -0.260 4.059 4.320 -0.001 0.000 0.220 140 A C 2.138 179.401 177.584 -0.536 0.000 1.170 140 A CA 1.955 53.425 52.037 -0.946 0.000 0.636 140 A CB -0.603 17.805 19.000 -0.988 0.000 0.810 140 A HN 0.684 nan 8.150 nan 0.000 0.448 141 Q N -1.242 118.321 119.800 -0.395 0.000 2.084 141 Q HA -0.127 4.212 4.340 -0.001 0.000 0.202 141 Q C 2.127 177.946 176.000 -0.301 0.000 0.978 141 Q CA 1.941 57.595 55.803 -0.248 0.000 0.844 141 Q CB -0.217 28.403 28.738 -0.196 0.000 0.898 141 Q HN 0.686 nan 8.270 nan 0.000 0.426 142 T N -0.246 114.002 114.554 -0.509 0.000 2.833 142 T HA -0.116 4.234 4.350 -0.001 0.000 0.269 142 T C 1.751 176.222 174.700 -0.383 0.000 1.054 142 T CA 1.602 63.368 62.100 -0.555 0.000 1.135 142 T CB -0.240 68.198 68.868 -0.716 0.000 0.869 142 T HN 0.320 nan 8.240 nan 0.000 0.466 143 T N 1.421 115.709 114.554 -0.443 0.000 2.812 143 T HA -0.019 4.331 4.350 -0.001 0.000 0.264 143 T C 1.954 176.299 174.700 -0.593 0.000 1.042 143 T CA 1.020 62.818 62.100 -0.504 0.000 1.140 143 T CB -0.126 68.397 68.868 -0.575 0.000 0.870 143 T HN 0.405 nan 8.240 nan 0.000 0.445 144 K N 0.057 120.185 120.400 -0.454 0.000 2.103 144 K HA -0.226 4.093 4.320 -0.001 0.000 0.207 144 K C 2.075 178.600 176.600 -0.125 0.000 1.048 144 K CA 1.581 57.665 56.287 -0.338 0.000 0.930 144 K CB -0.130 32.290 32.500 -0.133 0.000 0.716 144 K HN 0.378 nan 8.250 nan 0.000 0.444 145 H N 0.580 119.525 119.070 -0.208 0.000 2.293 145 H HA -0.056 4.500 4.556 -0.001 0.000 0.300 145 H C 1.932 177.210 175.328 -0.084 0.000 1.082 145 H CA 1.894 57.870 56.048 -0.121 0.000 1.308 145 H CB -0.038 29.648 29.762 -0.127 0.000 1.375 145 H HN 0.190 nan 8.280 nan 0.000 0.495 146 K N -0.460 119.962 120.400 0.037 0.000 2.020 146 K HA -0.206 4.113 4.320 -0.001 0.000 0.212 146 K C 1.962 178.659 176.600 0.161 0.000 1.050 146 K CA 1.527 57.853 56.287 0.065 0.000 0.929 146 K CB -0.280 32.249 32.500 0.047 0.000 0.714 146 K HN 0.312 nan 8.250 nan 0.000 0.443 147 W N 1.703 122.890 121.300 -0.189 0.000 2.421 147 W HA -0.090 4.569 4.660 -0.001 0.000 0.270 147 W C 1.781 178.226 176.519 -0.123 0.000 1.233 147 W CA 0.565 57.777 57.345 -0.223 0.000 1.226 147 W CB -0.545 28.596 29.460 -0.531 0.000 1.121 147 W HN 0.283 nan 8.180 nan 0.000 0.579 148 E N -0.487 119.758 120.200 0.076 0.000 2.076 148 E HA -0.070 4.280 4.350 -0.001 0.000 0.190 148 E C 2.366 178.845 176.600 -0.201 0.000 0.979 148 E CA 1.201 57.597 56.400 -0.008 0.000 0.807 148 E CB -0.164 29.503 29.700 -0.056 0.000 0.761 148 E HN 0.073 nan 8.360 nan 0.000 0.454 149 A N 1.220 123.954 122.820 -0.143 0.000 1.855 149 A HA -0.051 4.269 4.320 -0.001 0.000 0.215 149 A C 2.324 179.797 177.584 -0.184 0.000 1.191 149 A CA 1.516 53.443 52.037 -0.184 0.000 0.613 149 A CB -0.704 18.264 19.000 -0.054 0.000 0.829 149 A HN 0.299 nan 8.150 nan 0.000 0.442 150 A N -1.979 120.815 122.820 -0.044 0.000 2.225 150 A HA -0.066 4.254 4.320 -0.001 0.000 0.215 150 A C 0.825 178.460 177.584 0.086 0.000 1.164 150 A CA 1.123 53.175 52.037 0.026 0.000 0.710 150 A CB -0.853 18.159 19.000 0.021 0.000 0.780 150 A HN 0.676 nan 8.150 nan 0.000 0.473 151 H N -2.458 116.642 119.070 0.049 0.000 2.791 151 H HA -0.144 4.412 4.556 -0.001 0.000 0.302 151 H C 1.242 176.591 175.328 0.035 0.000 1.198 151 H CA 0.593 56.674 56.048 0.055 0.000 1.145 151 H CB -2.038 27.738 29.762 0.022 0.000 1.385 151 H HN 0.329 nan 8.280 nan 0.000 0.409 152 V N -0.110 119.856 119.914 0.087 0.000 2.332 152 V HA -0.310 3.809 4.120 -0.001 0.000 0.248 152 V C 2.701 178.859 176.094 0.106 0.000 1.055 152 V CA 2.178 64.459 62.300 -0.032 0.000 1.038 152 V CB -0.739 30.869 31.823 -0.358 0.000 0.651 152 V HN 0.694 nan 8.190 nan 0.000 0.450 153 A N 0.131 123.156 122.820 0.341 0.000 1.873 153 A HA -0.313 4.007 4.320 -0.001 0.000 0.218 153 A C 2.124 179.718 177.584 0.016 0.000 1.193 153 A CA 2.327 54.459 52.037 0.159 0.000 0.629 153 A CB -0.646 18.389 19.000 0.058 0.000 0.826 153 A HN 0.582 nan 8.150 nan 0.000 0.447 154 E N 0.022 120.257 120.200 0.058 0.000 2.097 154 E HA -0.238 4.111 4.350 -0.001 0.000 0.196 154 E C 2.296 178.888 176.600 -0.013 0.000 1.000 154 E CA 1.853 58.262 56.400 0.015 0.000 0.804 154 E CB -0.287 29.437 29.700 0.041 0.000 0.740 154 E HN 0.794 nan 8.360 nan 0.000 0.454 155 Q N 0.038 119.832 119.800 -0.009 0.000 2.050 155 Q HA -0.116 4.223 4.340 -0.001 0.000 0.202 155 Q C 2.244 178.222 176.000 -0.036 0.000 0.980 155 Q CA 0.898 56.682 55.803 -0.032 0.000 0.840 155 Q CB -0.310 28.392 28.738 -0.059 0.000 0.898 155 Q HN 0.265 nan 8.270 nan 0.000 0.424 156 L N 1.517 122.695 121.223 -0.076 0.000 2.127 156 L HA -0.201 4.138 4.340 -0.001 0.000 0.211 156 L C 2.415 179.286 176.870 0.001 0.000 1.089 156 L CA 1.689 56.479 54.840 -0.083 0.000 0.757 156 L CB -0.578 41.362 42.059 -0.198 0.000 0.899 156 L HN 0.274 nan 8.230 nan 0.000 0.434 157 R N -0.156 120.316 120.500 -0.047 0.000 2.073 157 R HA -0.171 4.168 4.340 -0.001 0.000 0.234 157 R C 2.241 178.490 176.300 -0.086 0.000 1.134 157 R CA 1.617 57.666 56.100 -0.084 0.000 0.952 157 R CB -0.203 30.034 30.300 -0.106 0.000 0.850 157 R HN 0.444 nan 8.270 nan 0.000 0.433 158 A N 0.271 123.067 122.820 -0.039 0.000 1.883 158 A HA -0.241 4.079 4.320 -0.001 0.000 0.217 158 A C 2.046 179.643 177.584 0.021 0.000 1.186 158 A CA 1.497 53.519 52.037 -0.025 0.000 0.624 158 A CB -1.006 17.996 19.000 0.004 0.000 0.822 158 A HN 0.633 nan 8.150 nan 0.000 0.444 159 Y N 0.702 120.986 120.300 -0.026 0.000 2.097 159 Y HA -0.201 4.348 4.550 -0.001 0.000 0.282 159 Y C 2.006 177.960 175.900 0.090 0.000 1.152 159 Y CA 1.940 60.061 58.100 0.034 0.000 1.136 159 Y CB -0.422 38.035 38.460 -0.006 0.000 0.975 159 Y HN 0.218 nan 8.280 nan 0.000 0.498 160 L N -0.136 121.064 121.223 -0.039 0.000 2.017 160 L HA -0.203 4.137 4.340 -0.001 0.000 0.208 160 L C 2.159 179.020 176.870 -0.015 0.000 1.073 160 L CA 1.998 56.840 54.840 0.003 0.000 0.745 160 L CB -0.616 41.551 42.059 0.180 0.000 0.894 160 L HN 0.276 nan 8.230 nan 0.000 0.432 161 E N -0.531 119.483 120.200 -0.311 0.000 2.435 161 E HA 0.013 4.363 4.350 -0.001 0.000 0.195 161 E C 1.462 177.955 176.600 -0.177 0.000 1.029 161 E CA 0.414 56.486 56.400 -0.548 0.000 0.865 161 E CB 0.265 29.498 29.700 -0.778 0.000 0.833 161 E HN 0.534 nan 8.360 nan 0.000 0.510 162 G N 0.419 109.148 108.800 -0.119 0.000 2.887 162 G HA2 -0.061 3.899 3.960 -0.001 0.000 0.210 162 G HA3 -0.061 3.899 3.960 -0.001 0.000 0.210 162 G C 1.200 176.075 174.900 -0.041 0.000 1.964 162 G CA 0.340 45.404 45.100 -0.060 0.000 0.738 162 G HN 0.000 nan 8.290 nan 0.000 0.790 163 T N 0.575 115.127 114.554 -0.004 0.000 2.635 163 T HA -0.346 4.004 4.350 -0.001 0.000 0.265 163 T C 2.265 177.033 174.700 0.113 0.000 1.058 163 T CA 1.905 64.070 62.100 0.109 0.000 1.162 163 T CB -0.915 68.132 68.868 0.298 0.000 0.859 163 T HN 0.413 nan 8.240 nan 0.000 0.449 164 c N 0.841 119.287 118.600 -0.256 0.000 2.388 164 c HA -0.115 4.455 4.570 -0.001 0.000 0.277 164 c C 2.808 176.941 174.090 0.071 0.000 1.210 164 c CA 1.101 57.320 56.329 -0.183 0.000 1.743 164 c CB -1.318 40.939 42.510 -0.421 0.000 2.047 164 c HN 0.448 nan 8.230 nan 0.000 0.458 165 V N 1.036 120.984 119.914 0.057 0.000 2.287 165 V HA -0.250 3.869 4.120 -0.001 0.000 0.248 165 V C 2.414 178.511 176.094 0.005 0.000 1.053 165 V CA 2.586 64.930 62.300 0.073 0.000 1.027 165 V CB -0.848 31.055 31.823 0.134 0.000 0.646 165 V HN 0.638 nan 8.190 nan 0.000 0.447 166 E N -1.411 118.767 120.200 -0.036 0.000 2.160 166 E HA -0.278 4.071 4.350 -0.001 0.000 0.195 166 E C 2.010 178.433 176.600 -0.296 0.000 0.991 166 E CA 1.813 58.116 56.400 -0.163 0.000 0.810 166 E CB -0.243 29.321 29.700 -0.227 0.000 0.742 166 E HN 0.757 nan 8.360 nan 0.000 0.466 167 W N 0.504 121.685 121.300 -0.198 0.000 2.453 167 W HA -0.021 4.639 4.660 -0.001 0.000 0.289 167 W C 2.123 178.263 176.519 -0.632 0.000 1.215 167 W CA -0.143 56.916 57.345 -0.477 0.000 1.297 167 W CB -0.295 28.968 29.460 -0.328 0.000 1.113 167 W HN 0.079 nan 8.180 nan 0.000 0.551 168 L N 1.150 122.346 121.223 -0.044 0.000 1.970 168 L HA -0.191 4.148 4.340 -0.001 0.000 0.212 168 L C 2.415 179.124 176.870 -0.269 0.000 1.071 168 L CA 1.979 56.780 54.840 -0.064 0.000 0.751 168 L CB -0.982 41.045 42.059 -0.053 0.000 0.889 168 L HN -0.081 nan 8.230 nan 0.000 0.432 169 R N -0.892 119.440 120.500 -0.280 0.000 2.096 169 R HA -0.236 4.103 4.340 -0.001 0.000 0.240 169 R C 2.460 178.628 176.300 -0.219 0.000 1.139 169 R CA 1.989 57.903 56.100 -0.310 0.000 0.952 169 R CB -0.543 29.747 30.300 -0.015 0.000 0.854 169 R HN 0.413 nan 8.270 nan 0.000 0.436 170 R N 0.156 120.510 120.500 -0.242 0.000 2.097 170 R HA -0.219 4.120 4.340 -0.001 0.000 0.236 170 R C 2.057 178.281 176.300 -0.126 0.000 1.135 170 R CA 1.988 57.959 56.100 -0.216 0.000 0.934 170 R CB -0.430 29.645 30.300 -0.375 0.000 0.846 170 R HN 0.209 nan 8.270 nan 0.000 0.431 171 Y N 1.112 121.340 120.300 -0.121 0.000 2.165 171 Y HA -0.203 4.346 4.550 -0.001 0.000 0.286 171 Y C 2.308 177.877 175.900 -0.552 0.000 1.155 171 Y CA 1.020 58.939 58.100 -0.302 0.000 1.164 171 Y CB -0.767 37.474 38.460 -0.364 0.000 0.978 171 Y HN 0.093 nan 8.280 nan 0.000 0.513 172 L N -0.493 120.511 121.223 -0.365 0.000 2.042 172 L HA -0.231 4.109 4.340 -0.001 0.000 0.210 172 L C 2.590 179.322 176.870 -0.229 0.000 1.076 172 L CA 1.500 56.044 54.840 -0.493 0.000 0.749 172 L CB -0.405 41.101 42.059 -0.922 0.000 0.893 172 L HN 0.217 nan 8.230 nan 0.000 0.432 173 E N 0.432 120.592 120.200 -0.066 0.000 2.006 173 E HA -0.177 4.172 4.350 -0.001 0.000 0.192 173 E C 1.824 178.410 176.600 -0.024 0.000 0.993 173 E CA 1.248 57.674 56.400 0.043 0.000 0.808 173 E CB -0.406 29.343 29.700 0.081 0.000 0.764 173 E HN 0.568 nan 8.360 nan 0.000 0.449 174 N N -0.314 118.373 118.700 -0.021 0.000 2.417 174 N HA -0.129 4.610 4.740 -0.001 0.000 0.187 174 N C 1.171 176.673 175.510 -0.013 0.000 1.027 174 N CA 0.686 53.755 53.050 0.032 0.000 0.891 174 N CB 0.005 38.573 38.487 0.135 0.000 0.956 174 N HN 0.049 nan 8.380 nan 0.000 0.442 175 G N 0.188 108.841 108.800 -0.246 0.000 3.863 175 G HA2 0.054 4.013 3.960 -0.001 0.000 0.290 175 G HA3 0.054 4.013 3.960 -0.001 0.000 0.290 175 G C 0.841 175.566 174.900 -0.293 0.000 1.018 175 G CA -0.421 44.419 45.100 -0.433 0.000 0.824 175 G HN 0.051 nan 8.290 nan 0.000 0.507 176 K N 1.599 121.917 120.400 -0.136 0.000 2.049 176 K HA -0.245 4.075 4.320 -0.001 0.000 0.219 176 K C 2.513 179.088 176.600 -0.042 0.000 1.056 176 K CA 2.097 58.348 56.287 -0.059 0.000 0.946 176 K CB 0.066 32.566 32.500 -0.000 0.000 0.723 176 K HN 0.407 nan 8.250 nan 0.000 0.453 177 E N -0.315 119.873 120.200 -0.021 0.000 2.171 177 E HA -0.185 4.165 4.350 -0.001 0.000 0.197 177 E C 1.610 178.206 176.600 -0.007 0.000 0.997 177 E CA 1.822 58.224 56.400 0.005 0.000 0.810 177 E CB -0.575 29.140 29.700 0.025 0.000 0.738 177 E HN 0.345 nan 8.360 nan 0.000 0.467 178 T N 1.515 116.039 114.554 -0.049 0.000 3.395 178 T HA 0.197 4.546 4.350 -0.001 0.000 0.230 178 T C 2.138 176.775 174.700 -0.105 0.000 0.958 178 T CA 0.455 62.513 62.100 -0.070 0.000 1.377 178 T CB -0.431 68.440 68.868 0.005 0.000 1.124 178 T HN 0.013 nan 8.240 nan 0.000 0.425 179 L N 1.014 122.107 121.223 -0.216 0.000 2.064 179 L HA -0.194 4.146 4.340 -0.001 0.000 0.216 179 L C 2.257 179.109 176.870 -0.029 0.000 1.077 179 L CA 1.595 56.332 54.840 -0.171 0.000 0.766 179 L CB -0.598 41.183 42.059 -0.465 0.000 0.890 179 L HN 0.347 nan 8.230 nan 0.000 0.435 180 Q N -0.248 119.526 119.800 -0.044 0.000 2.212 180 Q HA 0.065 4.404 4.340 -0.001 0.000 0.213 180 Q C 0.422 176.499 176.000 0.129 0.000 0.874 180 Q CA -0.244 55.598 55.803 0.065 0.000 0.965 180 Q CB 0.336 29.114 28.738 0.067 0.000 1.074 180 Q HN 0.464 nan 8.270 nan 0.000 0.473 181 R N -1.391 119.197 120.500 0.146 0.000 2.606 181 R HA 0.576 4.915 4.340 -0.001 0.000 0.249 181 R C -0.627 175.840 176.300 0.277 0.000 1.127 181 R CA -0.378 55.823 56.100 0.168 0.000 1.133 181 R CB 1.183 31.551 30.300 0.114 0.000 1.243 181 R HN -0.269 nan 8.270 nan 0.000 0.558 182 T N 0.706 115.416 114.554 0.261 0.000 3.237 182 T HA 0.210 4.560 4.350 -0.001 0.000 0.319 182 T C -1.932 172.943 174.700 0.291 0.000 1.037 182 T CA -0.786 61.507 62.100 0.321 0.000 1.048 182 T CB 1.123 70.135 68.868 0.239 0.000 1.081 182 T HN 0.601 nan 8.240 nan 0.000 0.455 183 D N 2.921 123.534 120.400 0.354 0.000 2.460 183 D HA 0.471 5.110 4.640 -0.001 0.000 0.232 183 D C 0.308 176.719 176.300 0.185 0.000 1.079 183 D CA -0.361 53.788 54.000 0.248 0.000 0.864 183 D CB 1.611 42.552 40.800 0.235 0.000 1.048 183 D HN 0.687 nan 8.370 nan 0.000 0.523 184 A N 4.340 127.247 122.820 0.146 0.000 2.531 184 A HA 0.280 4.599 4.320 -0.001 0.000 0.236 184 A C -1.935 175.658 177.584 0.016 0.000 1.062 184 A CA -0.699 51.375 52.037 0.062 0.000 0.760 184 A CB -0.184 18.875 19.000 0.098 0.000 0.995 184 A HN 0.318 nan 8.150 nan 0.000 0.501 185 P HA 0.187 nan 4.420 nan 0.000 0.272 185 P C -0.955 176.414 177.300 0.116 0.000 1.223 185 P CA -0.166 62.981 63.100 0.078 0.000 0.784 185 P CB 0.530 32.177 31.700 -0.087 0.000 0.923 186 K N 1.327 121.838 120.400 0.185 0.000 2.299 186 K HA 0.312 4.632 4.320 -0.001 0.000 0.268 186 K C 0.122 176.860 176.600 0.230 0.000 1.075 186 K CA -0.182 56.204 56.287 0.164 0.000 0.936 186 K CB -0.200 32.386 32.500 0.142 0.000 1.228 186 K HN 0.421 nan 8.250 nan 0.000 0.454 187 T N 1.123 115.789 114.554 0.186 0.000 2.799 187 T HA 0.472 4.822 4.350 -0.001 0.000 0.286 187 T C -0.151 174.707 174.700 0.264 0.000 0.973 187 T CA -0.675 61.552 62.100 0.211 0.000 1.035 187 T CB 0.677 69.606 68.868 0.101 0.000 0.932 187 T HN 0.666 nan 8.240 nan 0.000 0.469 188 H N 2.092 121.283 119.070 0.200 0.000 2.990 188 H HA 0.637 5.192 4.556 -0.001 0.000 0.343 188 H C -1.854 173.655 175.328 0.301 0.000 1.270 188 H CA -1.483 54.674 56.048 0.181 0.000 1.118 188 H CB 1.942 31.764 29.762 0.100 0.000 1.861 188 H HN 0.701 nan 8.280 nan 0.000 0.544 189 M N 2.213 121.981 119.600 0.279 0.000 2.395 189 M HA 0.331 4.811 4.480 -0.001 0.000 0.307 189 M C -1.072 175.527 176.300 0.499 0.000 1.091 189 M CA -0.533 54.984 55.300 0.361 0.000 0.919 189 M CB 2.088 34.989 32.600 0.501 0.000 1.662 189 M HN 0.875 nan 8.290 nan 0.000 0.440 190 T N -0.262 114.509 114.554 0.362 0.000 2.885 190 T HA 0.479 4.828 4.350 -0.001 0.000 0.285 190 T C -1.003 173.689 174.700 -0.013 0.000 1.019 190 T CA -0.639 61.627 62.100 0.276 0.000 1.010 190 T CB 1.442 70.474 68.868 0.274 0.000 1.022 190 T HN 0.746 nan 8.240 nan 0.000 0.466 191 H N 3.262 122.150 119.070 -0.302 0.000 2.970 191 H HA 0.280 4.835 4.556 -0.001 0.000 0.315 191 H C -1.115 174.027 175.328 -0.311 0.000 0.992 191 H CA -0.551 55.112 56.048 -0.641 0.000 1.363 191 H CB 0.764 29.624 29.762 -1.503 0.000 1.532 191 H HN 0.995 nan 8.280 nan 0.000 0.514 192 H N 2.882 121.658 119.070 -0.489 0.000 2.609 192 H HA 0.598 5.154 4.556 -0.001 0.000 0.344 192 H C -1.062 174.029 175.328 -0.395 0.000 1.040 192 H CA -0.927 54.944 56.048 -0.297 0.000 1.216 192 H CB 1.250 30.908 29.762 -0.172 0.000 1.529 192 H HN 0.561 nan 8.280 nan 0.000 0.519 193 A N 3.535 126.260 122.820 -0.158 0.000 2.492 193 A HA 0.155 4.474 4.320 -0.001 0.000 0.254 193 A C 1.092 178.622 177.584 -0.089 0.000 1.091 193 A CA -0.125 51.810 52.037 -0.171 0.000 0.768 193 A CB 0.657 19.623 19.000 -0.057 0.000 1.028 193 A HN 0.686 nan 8.150 nan 0.000 0.498 194 V N 2.605 122.426 119.914 -0.156 0.000 2.535 194 V HA 0.082 4.201 4.120 -0.001 0.000 0.246 194 V C 1.068 177.101 176.094 -0.102 0.000 1.045 194 V CA 2.327 64.564 62.300 -0.105 0.000 1.058 194 V CB -0.200 31.527 31.823 -0.160 0.000 0.689 194 V HN 1.244 nan 8.190 nan 0.000 0.461 195 S N -0.977 114.635 115.700 -0.147 0.000 2.752 195 S HA 0.268 4.738 4.470 -0.001 0.000 0.284 195 S C -0.003 174.567 174.600 -0.050 0.000 1.189 195 S CA 0.012 58.158 58.200 -0.091 0.000 0.835 195 S CB 1.064 64.187 63.200 -0.129 0.000 1.192 195 S HN 0.368 nan 8.310 nan 0.000 0.506 196 D N 0.224 120.665 120.400 0.067 0.000 2.371 196 D HA -0.080 4.560 4.640 -0.001 0.000 0.234 196 D C 0.907 177.294 176.300 0.145 0.000 1.049 196 D CA 0.754 54.808 54.000 0.090 0.000 0.907 196 D CB -0.637 40.219 40.800 0.093 0.000 0.891 196 D HN 0.850 nan 8.370 nan 0.000 0.531 197 H N -1.956 117.099 119.070 -0.025 0.000 3.297 197 H HA 0.447 5.002 4.556 -0.001 0.000 0.254 197 H C -0.566 174.734 175.328 -0.047 0.000 1.192 197 H CA -0.432 55.600 56.048 -0.026 0.000 1.058 197 H CB 0.156 29.905 29.762 -0.021 0.000 1.777 197 H HN 0.052 nan 8.280 nan 0.000 0.696 198 E N 0.581 120.561 120.200 -0.368 0.000 2.412 198 E HA 0.747 5.097 4.350 -0.001 0.000 0.279 198 E C -1.481 174.931 176.600 -0.314 0.000 0.984 198 E CA -1.020 55.166 56.400 -0.356 0.000 0.788 198 E CB 2.853 32.268 29.700 -0.475 0.000 1.277 198 E HN 0.347 nan 8.360 nan 0.000 0.455 199 A N 0.919 123.514 122.820 -0.375 0.000 2.549 199 A HA 0.669 4.989 4.320 -0.001 0.000 0.297 199 A C -0.935 176.246 177.584 -0.671 0.000 1.061 199 A CA -0.645 51.062 52.037 -0.551 0.000 0.690 199 A CB 1.886 20.484 19.000 -0.670 0.000 1.287 199 A HN 0.377 nan 8.150 nan 0.000 0.402 200 T N 1.807 115.853 114.554 -0.846 0.000 2.799 200 T HA 0.520 4.869 4.350 -0.001 0.000 0.286 200 T C -0.741 173.438 174.700 -0.868 0.000 0.973 200 T CA -0.057 61.533 62.100 -0.849 0.000 1.035 200 T CB 0.627 68.879 68.868 -1.027 0.000 0.932 200 T HN 0.364 nan 8.240 nan 0.000 0.469 201 L N 3.638 124.447 121.223 -0.689 0.000 2.294 201 L HA 0.531 4.870 4.340 -0.001 0.000 0.283 201 L C 0.025 176.750 176.870 -0.243 0.000 1.015 201 L CA -0.416 54.119 54.840 -0.508 0.000 0.831 201 L CB 1.100 42.746 42.059 -0.687 0.000 1.217 201 L HN 0.477 nan 8.230 nan 0.000 0.420 202 R N 2.944 123.394 120.500 -0.083 0.000 2.338 202 R HA 0.529 4.869 4.340 -0.001 0.000 0.317 202 R C -1.195 175.203 176.300 0.163 0.000 0.968 202 R CA -0.222 55.855 56.100 -0.039 0.000 0.849 202 R CB 1.141 31.305 30.300 -0.228 0.000 1.128 202 R HN 0.685 nan 8.270 nan 0.000 0.448 203 c N 6.608 125.315 118.600 0.177 0.000 2.281 203 c HA 0.597 5.167 4.570 -0.001 0.000 0.325 203 c C -1.143 172.921 174.090 -0.042 0.000 1.282 203 c CA -0.663 55.712 56.329 0.077 0.000 1.640 203 c CB -0.565 41.848 42.510 -0.161 0.000 2.288 203 c HN 0.902 nan 8.230 nan 0.000 0.507 204 W N 4.033 125.271 121.300 -0.104 0.000 2.551 204 W HA 0.619 5.278 4.660 -0.001 0.000 0.330 204 W C -0.048 176.527 176.519 0.092 0.000 1.063 204 W CA -0.467 56.875 57.345 -0.004 0.000 1.222 204 W CB 1.507 30.831 29.460 -0.226 0.000 1.349 204 W HN 0.880 nan 8.180 nan 0.000 0.536 205 A N 4.585 127.671 122.820 0.442 0.000 2.466 205 A HA 0.756 5.075 4.320 -0.001 0.000 0.291 205 A C -1.287 176.669 177.584 0.620 0.000 1.234 205 A CA -0.490 51.767 52.037 0.367 0.000 0.752 205 A CB 0.090 19.166 19.000 0.128 0.000 1.153 205 A HN 0.659 nan 8.150 nan 0.000 0.458 206 L N 0.883 122.424 121.223 0.530 0.000 2.313 206 L HA 0.649 4.989 4.340 -0.001 0.000 0.268 206 L C 1.145 178.205 176.870 0.316 0.000 1.010 206 L CA -0.900 54.197 54.840 0.428 0.000 0.814 206 L CB 1.726 43.983 42.059 0.330 0.000 1.304 206 L HN 0.769 nan 8.230 nan 0.000 0.441 207 S N 1.239 117.020 115.700 0.134 0.000 3.524 207 S HA -0.216 4.253 4.470 -0.001 0.000 0.377 207 S C -0.448 174.233 174.600 0.135 0.000 0.949 207 S CA 0.572 58.809 58.200 0.062 0.000 1.264 207 S CB -1.246 61.998 63.200 0.074 0.000 0.918 207 S HN 0.482 nan 8.310 nan 0.000 0.517 208 F N -0.032 119.990 119.950 0.121 0.000 2.556 208 F HA 0.868 5.395 4.527 -0.001 0.000 0.327 208 F C -0.723 175.265 175.800 0.313 0.000 1.059 208 F CA -1.605 56.431 58.000 0.059 0.000 0.953 208 F CB 0.818 39.671 39.000 -0.244 0.000 1.227 208 F HN 0.133 nan 8.300 nan 0.000 0.478 209 Y N 2.734 123.306 120.300 0.454 0.000 2.482 209 Y HA 0.511 5.061 4.550 -0.001 0.000 0.334 209 Y C -2.918 173.330 175.900 0.581 0.000 1.091 209 Y CA -2.258 56.150 58.100 0.514 0.000 1.027 209 Y CB 2.439 41.097 38.460 0.330 0.000 1.306 209 Y HN 0.558 nan 8.280 nan 0.000 0.446 210 P HA 0.198 nan 4.420 nan 0.000 0.289 210 P C -0.108 177.183 177.300 -0.015 0.000 1.299 210 P CA 0.406 63.046 63.100 -0.768 0.000 0.766 210 P CB 0.954 32.262 31.700 -0.654 0.000 1.226 211 A N -1.274 121.333 122.820 -0.354 0.000 2.067 211 A HA -0.087 4.232 4.320 -0.001 0.000 0.219 211 A C 1.180 178.770 177.584 0.010 0.000 1.158 211 A CA 0.991 52.807 52.037 -0.368 0.000 0.661 211 A CB -0.977 17.370 19.000 -1.088 0.000 0.801 211 A HN 0.462 nan 8.150 nan 0.000 0.452 212 E N 0.074 120.222 120.200 -0.086 0.000 2.558 212 E HA 0.269 4.618 4.350 -0.001 0.000 0.255 212 E C -0.736 175.831 176.600 -0.055 0.000 0.968 212 E CA 0.591 56.933 56.400 -0.096 0.000 0.939 212 E CB 0.226 29.829 29.700 -0.162 0.000 0.921 212 E HN 0.514 nan 8.360 nan 0.000 0.477 213 I N 1.991 122.517 120.570 -0.073 0.000 2.947 213 I HA 0.182 4.352 4.170 -0.001 0.000 0.301 213 I C -1.298 174.756 176.117 -0.106 0.000 1.453 213 I CA -0.306 60.922 61.300 -0.119 0.000 0.984 213 I CB 2.367 40.176 38.000 -0.319 0.000 1.333 213 I HN 0.233 nan 8.210 nan 0.000 0.475 214 T N 6.110 120.600 114.554 -0.106 0.000 2.965 214 T HA 0.481 4.831 4.350 -0.001 0.000 0.306 214 T C -1.268 173.386 174.700 -0.077 0.000 0.991 214 T CA -0.238 61.817 62.100 -0.075 0.000 1.001 214 T CB 1.052 69.885 68.868 -0.058 0.000 0.984 214 T HN 0.255 nan 8.240 nan 0.000 0.446 215 L N 3.713 124.894 121.223 -0.071 0.000 2.298 215 L HA 0.700 5.039 4.340 -0.001 0.000 0.284 215 L C -0.197 176.641 176.870 -0.054 0.000 1.013 215 L CA 0.156 54.945 54.840 -0.085 0.000 0.824 215 L CB 1.377 43.390 42.059 -0.077 0.000 1.221 215 L HN 0.587 nan 8.230 nan 0.000 0.418 216 T N 3.192 117.706 114.554 -0.067 0.000 2.900 216 T HA 0.463 4.813 4.350 -0.001 0.000 0.295 216 T C -1.400 173.291 174.700 -0.016 0.000 1.044 216 T CA -0.266 61.847 62.100 0.022 0.000 0.995 216 T CB 1.021 69.939 68.868 0.083 0.000 1.072 216 T HN 0.446 nan 8.240 nan 0.000 0.473 217 W N 1.676 123.056 121.300 0.134 0.000 2.606 217 W HA 0.632 5.292 4.660 -0.001 0.000 0.332 217 W C 0.075 176.710 176.519 0.193 0.000 1.052 217 W CA -0.493 56.947 57.345 0.157 0.000 1.223 217 W CB 1.484 31.029 29.460 0.142 0.000 1.383 217 W HN 0.396 nan 8.180 nan 0.000 0.524 218 Q N 2.480 122.646 119.800 0.610 0.000 2.315 218 Q HA 0.379 4.719 4.340 -0.001 0.000 0.273 218 Q C -0.976 175.136 176.000 0.187 0.000 1.053 218 Q CA -1.123 54.893 55.803 0.356 0.000 0.817 218 Q CB 2.820 31.778 28.738 0.367 0.000 1.326 218 Q HN 0.393 nan 8.270 nan 0.000 0.423 219 R N 2.266 122.724 120.500 -0.069 0.000 2.343 219 R HA 0.181 4.520 4.340 -0.001 0.000 0.320 219 R C -0.897 175.296 176.300 -0.179 0.000 0.956 219 R CA -0.143 55.707 56.100 -0.417 0.000 0.836 219 R CB 0.651 30.519 30.300 -0.720 0.000 1.151 219 R HN 0.673 nan 8.270 nan 0.000 0.450 220 D N 3.655 123.978 120.400 -0.129 0.000 2.737 220 D HA -0.216 4.424 4.640 -0.001 0.000 0.233 220 D C 0.803 177.098 176.300 -0.009 0.000 1.155 220 D CA 1.874 55.845 54.000 -0.048 0.000 0.667 220 D CB -0.984 39.780 40.800 -0.059 0.000 1.060 220 D HN 1.061 nan 8.370 nan 0.000 0.427 221 G N -0.683 108.135 108.800 0.028 0.000 2.241 221 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.244 221 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.244 221 G C 0.076 174.988 174.900 0.019 0.000 0.998 221 G CA 0.343 45.465 45.100 0.036 0.000 0.621 221 G HN 0.492 nan 8.290 nan 0.000 0.519 222 E N 1.566 121.771 120.200 0.008 0.000 2.283 222 E HA 0.432 4.782 4.350 -0.001 0.000 0.278 222 E C -0.832 175.793 176.600 0.042 0.000 1.027 222 E CA -0.722 55.683 56.400 0.009 0.000 0.843 222 E CB 0.744 30.441 29.700 -0.006 0.000 1.062 222 E HN 0.254 nan 8.360 nan 0.000 0.401 223 D N 2.447 122.874 120.400 0.046 0.000 2.458 223 D HA -0.035 4.604 4.640 -0.001 0.000 0.243 223 D C 0.367 176.725 176.300 0.096 0.000 1.146 223 D CA 0.349 54.399 54.000 0.084 0.000 0.877 223 D CB 0.698 41.531 40.800 0.055 0.000 1.176 223 D HN 0.281 nan 8.370 nan 0.000 0.461 224 Q N 1.093 120.988 119.800 0.157 0.000 2.212 224 Q HA 0.036 4.376 4.340 -0.001 0.000 0.213 224 Q C 1.105 177.185 176.000 0.134 0.000 0.874 224 Q CA -0.009 55.886 55.803 0.154 0.000 0.965 224 Q CB -0.341 28.542 28.738 0.242 0.000 1.074 224 Q HN 0.685 nan 8.270 nan 0.000 0.473 225 T N -1.390 113.232 114.554 0.112 0.000 2.360 225 T HA -0.417 3.933 4.350 -0.001 0.000 0.226 225 T C 1.442 176.183 174.700 0.069 0.000 1.465 225 T CA 2.023 64.175 62.100 0.086 0.000 1.117 225 T CB -0.569 68.332 68.868 0.055 0.000 0.844 225 T HN 0.505 nan 8.240 nan 0.000 0.424 226 Q N 1.385 121.215 119.800 0.050 0.000 2.576 226 Q HA -0.047 4.293 4.340 -0.001 0.000 0.218 226 Q C 0.779 176.799 176.000 0.033 0.000 0.983 226 Q CA 1.037 56.862 55.803 0.035 0.000 0.920 226 Q CB -0.115 28.639 28.738 0.026 0.000 0.973 226 Q HN 0.703 nan 8.270 nan 0.000 0.528 227 D N 0.147 120.574 120.400 0.045 0.000 2.571 227 D HA 0.091 4.731 4.640 -0.001 0.000 0.239 227 D C -0.477 175.833 176.300 0.016 0.000 1.267 227 D CA 0.176 54.191 54.000 0.025 0.000 0.823 227 D CB 0.962 41.781 40.800 0.032 0.000 1.056 227 D HN -0.005 nan 8.370 nan 0.000 0.494 228 T N 0.687 115.271 114.554 0.051 0.000 2.823 228 T HA 0.289 4.639 4.350 -0.001 0.000 0.279 228 T C -0.075 174.670 174.700 0.074 0.000 0.998 228 T CA -0.617 61.531 62.100 0.080 0.000 0.994 228 T CB 2.722 71.697 68.868 0.178 0.000 0.960 228 T HN -0.153 nan 8.240 nan 0.000 0.448 229 E N 2.398 122.659 120.200 0.101 0.000 2.130 229 E HA 0.435 4.784 4.350 -0.001 0.000 0.284 229 E C -1.411 175.253 176.600 0.108 0.000 1.018 229 E CA -0.603 55.868 56.400 0.118 0.000 0.817 229 E CB 0.347 30.182 29.700 0.225 0.000 1.078 229 E HN 0.399 nan 8.360 nan 0.000 0.396 230 L N 6.969 128.166 121.223 -0.044 0.000 2.377 230 L HA 0.369 4.708 4.340 -0.001 0.000 0.270 230 L C -0.839 175.837 176.870 -0.322 0.000 0.991 230 L CA -0.977 53.778 54.840 -0.142 0.000 0.851 230 L CB 1.315 43.344 42.059 -0.049 0.000 1.218 230 L HN 0.506 nan 8.230 nan 0.000 0.420 231 V N 1.242 120.756 119.914 -0.667 0.000 3.185 231 V HA 0.428 4.547 4.120 -0.001 0.000 0.305 231 V C 0.424 176.294 176.094 -0.373 0.000 1.090 231 V CA -0.692 61.224 62.300 -0.639 0.000 1.107 231 V CB 0.555 31.736 31.823 -1.070 0.000 1.061 231 V HN 0.771 nan 8.190 nan 0.000 0.480 232 E N 0.875 120.921 120.200 -0.257 0.000 2.360 232 E HA 0.187 4.536 4.350 -0.001 0.000 0.269 232 E C -0.005 176.529 176.600 -0.109 0.000 1.022 232 E CA -0.155 56.155 56.400 -0.149 0.000 0.887 232 E CB 0.678 30.314 29.700 -0.107 0.000 0.990 232 E HN 0.826 nan 8.360 nan 0.000 0.426 233 T N 4.209 118.737 114.554 -0.044 0.000 2.822 233 T HA -0.005 4.344 4.350 -0.001 0.000 0.288 233 T C -0.019 174.719 174.700 0.064 0.000 0.991 233 T CA 0.267 62.401 62.100 0.055 0.000 1.176 233 T CB -0.054 68.863 68.868 0.082 0.000 0.951 233 T HN 0.330 nan 8.240 nan 0.000 0.526 234 R N 4.428 124.992 120.500 0.108 0.000 2.828 234 R HA 0.689 5.028 4.340 -0.001 0.000 0.264 234 R C -3.008 173.418 176.300 0.210 0.000 1.022 234 R CA -2.638 53.541 56.100 0.131 0.000 1.021 234 R CB -0.084 30.254 30.300 0.064 0.000 1.163 234 R HN 0.228 nan 8.270 nan 0.000 0.494 235 P HA 0.129 nan 4.420 nan 0.000 0.286 235 P C -0.389 176.852 177.300 -0.099 0.000 1.269 235 P CA -0.410 62.657 63.100 -0.055 0.000 0.787 235 P CB 1.780 33.456 31.700 -0.038 0.000 0.920 236 A N 3.440 126.145 122.820 -0.192 0.000 2.014 236 A HA 0.216 4.535 4.320 -0.001 0.000 0.218 236 A C 1.708 179.232 177.584 -0.100 0.000 1.163 236 A CA 1.646 53.619 52.037 -0.107 0.000 0.652 236 A CB -1.347 17.579 19.000 -0.124 0.000 0.808 236 A HN 0.699 nan 8.150 nan 0.000 0.449 237 G N -0.253 108.456 108.800 -0.151 0.000 2.195 237 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.224 237 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.224 237 G C 0.361 175.191 174.900 -0.117 0.000 0.990 237 G CA 0.900 45.933 45.100 -0.111 0.000 0.639 237 G HN 0.871 nan 8.290 nan 0.000 0.514 238 D N -0.355 119.962 120.400 -0.139 0.000 2.402 238 D HA 0.456 5.095 4.640 -0.001 0.000 0.216 238 D C 1.687 177.899 176.300 -0.146 0.000 1.128 238 D CA 0.686 54.616 54.000 -0.117 0.000 0.833 238 D CB -0.175 40.571 40.800 -0.089 0.000 0.971 238 D HN 1.553 nan 8.370 nan 0.000 0.503 239 G N -0.195 108.475 108.800 -0.217 0.000 2.213 239 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.226 239 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.226 239 G C 0.469 175.172 174.900 -0.328 0.000 0.992 239 G CA 0.268 45.227 45.100 -0.235 0.000 0.632 239 G HN 0.823 nan 8.290 nan 0.000 0.511 240 T N -1.177 113.162 114.554 -0.359 0.000 2.949 240 T HA 0.808 5.158 4.350 -0.001 0.000 0.287 240 T C -0.255 174.039 174.700 -0.677 0.000 1.034 240 T CA -0.853 61.048 62.100 -0.332 0.000 1.018 240 T CB 2.248 71.043 68.868 -0.121 0.000 1.135 240 T HN 0.385 nan 8.240 nan 0.000 0.532 241 F N 0.004 119.703 119.950 -0.419 0.000 2.575 241 F HA 0.622 5.149 4.527 -0.001 0.000 0.330 241 F C 0.610 175.825 175.800 -0.974 0.000 1.056 241 F CA -0.986 56.630 58.000 -0.640 0.000 0.964 241 F CB 2.131 40.734 39.000 -0.661 0.000 1.258 241 F HN 0.576 nan 8.300 nan 0.000 0.484 242 Q N 0.828 120.498 119.800 -0.217 0.000 2.496 242 Q HA 0.716 5.056 4.340 -0.001 0.000 0.286 242 Q C -1.405 174.803 176.000 0.347 0.000 1.103 242 Q CA -1.397 54.489 55.803 0.138 0.000 0.813 242 Q CB 3.623 32.514 28.738 0.256 0.000 1.444 242 Q HN 0.557 nan 8.270 nan 0.000 0.443 243 K N 0.799 121.464 120.400 0.442 0.000 2.639 243 K HA 0.378 4.698 4.320 -0.001 0.000 0.279 243 K C -2.173 174.508 176.600 0.135 0.000 0.976 243 K CA -0.563 55.844 56.287 0.201 0.000 0.861 243 K CB 1.700 34.349 32.500 0.249 0.000 1.436 243 K HN 0.805 nan 8.250 nan 0.000 0.400 244 W N 1.042 122.226 121.300 -0.192 0.000 3.137 244 W HA 0.808 5.467 4.660 -0.001 0.000 0.324 244 W C -2.077 174.304 176.519 -0.231 0.000 1.253 244 W CA -0.998 56.113 57.345 -0.391 0.000 1.183 244 W CB 1.331 30.157 29.460 -1.057 0.000 1.424 244 W HN 0.715 nan 8.180 nan 0.000 0.566 245 A N 1.437 124.504 122.820 0.412 0.000 2.422 245 A HA 0.916 5.236 4.320 -0.001 0.000 0.302 245 A C -1.413 176.529 177.584 0.597 0.000 1.041 245 A CA -0.367 51.944 52.037 0.457 0.000 0.708 245 A CB 1.424 20.599 19.000 0.290 0.000 1.257 245 A HN 1.460 nan 8.150 nan 0.000 0.414 246 A N 0.838 123.929 122.820 0.451 0.000 2.515 246 A HA 0.902 5.222 4.320 -0.001 0.000 0.296 246 A C -0.567 176.913 177.584 -0.175 0.000 1.094 246 A CA -0.109 51.986 52.037 0.097 0.000 0.718 246 A CB 1.554 20.502 19.000 -0.086 0.000 1.307 246 A HN 2.295 nan 8.150 nan 0.000 0.408 247 V N -1.132 118.450 119.914 -0.553 0.000 2.925 247 V HA 0.805 4.925 4.120 -0.001 0.000 0.311 247 V C -0.608 175.131 176.094 -0.593 0.000 1.104 247 V CA -0.849 61.109 62.300 -0.569 0.000 0.954 247 V CB 1.247 32.591 31.823 -0.797 0.000 1.022 247 V HN 0.769 nan 8.190 nan 0.000 0.427 248 V N 3.747 123.402 119.914 -0.433 0.000 2.498 248 V HA 0.541 4.660 4.120 -0.001 0.000 0.279 248 V C 0.132 175.942 176.094 -0.473 0.000 1.048 248 V CA -0.182 61.871 62.300 -0.411 0.000 0.967 248 V CB 1.312 32.975 31.823 -0.267 0.000 0.988 248 V HN 0.770 nan 8.190 nan 0.000 0.473 249 V N 7.001 126.606 119.914 -0.515 0.000 2.680 249 V HA 0.422 4.542 4.120 -0.001 0.000 0.309 249 V C -2.465 173.469 176.094 -0.266 0.000 1.052 249 V CA -2.207 59.800 62.300 -0.489 0.000 0.908 249 V CB 2.531 33.937 31.823 -0.695 0.000 1.001 249 V HN 0.728 nan 8.190 nan 0.000 0.431 250 P HA 0.159 nan 4.420 nan 0.000 0.269 250 P C -0.222 177.059 177.300 -0.032 0.000 1.252 250 P CA 0.095 63.167 63.100 -0.047 0.000 0.780 250 P CB 0.340 32.057 31.700 0.028 0.000 0.829 251 S N 3.276 118.950 115.700 -0.045 0.000 2.702 251 S HA 0.177 4.646 4.470 -0.001 0.000 0.314 251 S C 1.657 176.277 174.600 0.034 0.000 1.244 251 S CA 1.496 59.693 58.200 -0.005 0.000 1.058 251 S CB -0.700 62.505 63.200 0.008 0.000 0.783 251 S HN 0.891 nan 8.310 nan 0.000 0.503 252 G N 3.089 111.919 108.800 0.051 0.000 2.218 252 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.216 252 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.216 252 G C 0.388 175.340 174.900 0.087 0.000 0.994 252 G CA 0.218 45.358 45.100 0.066 0.000 0.637 252 G HN 0.654 nan 8.290 nan 0.000 0.505 253 Q N -0.234 119.626 119.800 0.101 0.000 2.217 253 Q HA 0.299 4.639 4.340 -0.001 0.000 0.217 253 Q C 1.681 177.824 176.000 0.237 0.000 0.844 253 Q CA 0.306 56.205 55.803 0.160 0.000 0.957 253 Q CB 0.357 29.215 28.738 0.200 0.000 1.127 253 Q HN 0.507 nan 8.270 nan 0.000 0.503 254 E N 1.957 122.261 120.200 0.173 0.000 2.197 254 E HA -0.306 4.044 4.350 -0.001 0.000 0.205 254 E C 1.832 178.633 176.600 0.335 0.000 1.029 254 E CA 2.119 58.642 56.400 0.206 0.000 0.828 254 E CB -0.161 29.653 29.700 0.191 0.000 0.737 254 E HN 0.529 nan 8.360 nan 0.000 0.464 255 Q N 0.095 120.060 119.800 0.274 0.000 2.369 255 Q HA -0.049 4.291 4.340 -0.001 0.000 0.206 255 Q C 1.765 177.887 176.000 0.203 0.000 0.963 255 Q CA 0.872 56.814 55.803 0.232 0.000 0.894 255 Q CB -0.058 28.774 28.738 0.157 0.000 0.965 255 Q HN 0.183 nan 8.270 nan 0.000 0.475 256 R N -0.328 120.292 120.500 0.200 0.000 2.148 256 R HA 0.012 4.351 4.340 -0.001 0.000 0.223 256 R C -0.064 176.239 176.300 0.006 0.000 1.088 256 R CA 0.562 56.694 56.100 0.053 0.000 0.985 256 R CB 0.012 30.271 30.300 -0.068 0.000 0.880 256 R HN 0.247 nan 8.270 nan 0.000 0.451 257 Y N 0.673 121.066 120.300 0.155 0.000 2.301 257 Y HA 0.174 4.723 4.550 -0.001 0.000 0.325 257 Y C 0.713 176.873 175.900 0.434 0.000 1.203 257 Y CA -0.383 57.877 58.100 0.267 0.000 1.255 257 Y CB 1.458 39.970 38.460 0.086 0.000 1.232 257 Y HN -0.081 nan 8.280 nan 0.000 0.501 258 T N -0.911 114.002 114.554 0.598 0.000 2.912 258 T HA 0.459 4.809 4.350 -0.001 0.000 0.299 258 T C -1.102 173.411 174.700 -0.310 0.000 1.052 258 T CA -0.908 61.288 62.100 0.160 0.000 0.996 258 T CB 0.986 69.829 68.868 -0.041 0.000 1.070 258 T HN 0.808 nan 8.240 nan 0.000 0.465 259 c N 3.938 122.027 118.600 -0.852 0.000 2.358 259 c HA 0.680 5.249 4.570 -0.001 0.000 0.342 259 c C -0.552 173.000 174.090 -0.896 0.000 1.234 259 c CA -0.287 55.319 56.329 -1.205 0.000 1.969 259 c CB -0.506 41.212 42.510 -1.319 0.000 2.346 259 c HN 1.002 nan 8.230 nan 0.000 0.525 260 H N 4.079 122.959 119.070 -0.317 0.000 2.547 260 H HA 0.526 5.082 4.556 -0.001 0.000 0.342 260 H C -0.802 174.430 175.328 -0.159 0.000 1.048 260 H CA -0.243 55.703 56.048 -0.170 0.000 1.204 260 H CB 1.786 31.488 29.762 -0.101 0.000 1.493 260 H HN 0.520 nan 8.280 nan 0.000 0.511 261 V N 3.726 123.623 119.914 -0.028 0.000 2.495 261 V HA 0.292 4.411 4.120 -0.001 0.000 0.298 261 V C -0.159 175.922 176.094 -0.022 0.000 1.031 261 V CA -0.741 61.526 62.300 -0.054 0.000 0.871 261 V CB 2.099 33.879 31.823 -0.072 0.000 0.988 261 V HN 0.703 nan 8.190 nan 0.000 0.432 262 Q N 2.833 122.610 119.800 -0.038 0.000 2.290 262 Q HA 0.568 4.907 4.340 -0.001 0.000 0.269 262 Q C -1.490 174.500 176.000 -0.018 0.000 1.016 262 Q CA -0.575 55.212 55.803 -0.025 0.000 0.754 262 Q CB 2.517 31.232 28.738 -0.039 0.000 1.247 262 Q HN 0.898 nan 8.270 nan 0.000 0.451 263 H N 0.318 119.327 119.070 -0.102 0.000 2.974 263 H HA 0.084 4.639 4.556 -0.001 0.000 0.366 263 H C 0.166 175.465 175.328 -0.048 0.000 1.155 263 H CA -0.404 55.578 56.048 -0.110 0.000 1.186 263 H CB 1.693 31.366 29.762 -0.149 0.000 1.799 263 H HN 0.714 nan 8.280 nan 0.000 0.541 264 E N 2.421 122.272 120.200 -0.582 0.000 2.393 264 E HA -0.105 4.245 4.350 -0.001 0.000 0.201 264 E C 0.728 177.297 176.600 -0.053 0.000 1.025 264 E CA 1.240 57.472 56.400 -0.280 0.000 0.856 264 E CB -0.186 29.331 29.700 -0.306 0.000 0.771 264 E HN 0.779 nan 8.360 nan 0.000 0.526 265 G N 0.483 109.390 108.800 0.180 0.000 3.434 265 G HA2 0.255 4.214 3.960 -0.001 0.000 0.258 265 G HA3 0.255 4.214 3.960 -0.001 0.000 0.258 265 G C -0.067 174.954 174.900 0.203 0.000 1.128 265 G CA -0.411 44.859 45.100 0.284 0.000 0.792 265 G HN 0.022 nan 8.290 nan 0.000 0.539 266 L N 0.510 121.819 121.223 0.144 0.000 2.319 266 L HA 0.335 4.674 4.340 -0.001 0.000 0.281 266 L C -1.399 175.505 176.870 0.056 0.000 1.005 266 L CA -1.936 52.960 54.840 0.092 0.000 0.828 266 L CB 2.599 44.707 42.059 0.082 0.000 1.227 266 L HN -0.093 nan 8.230 nan 0.000 0.415 267 P HA -0.193 nan 4.420 nan 0.000 0.218 267 P C -0.525 176.790 177.300 0.025 0.000 1.154 267 P CA 1.475 64.595 63.100 0.034 0.000 0.872 267 P CB 0.075 31.795 31.700 0.033 0.000 0.790 268 K N -3.221 117.195 120.400 0.025 0.000 2.536 268 K HA 0.484 4.803 4.320 -0.001 0.000 0.269 268 K C -3.372 173.241 176.600 0.022 0.000 0.965 268 K CA -2.326 53.972 56.287 0.019 0.000 0.860 268 K CB 0.842 33.353 32.500 0.017 0.000 1.423 268 K HN -0.328 nan 8.250 nan 0.000 0.438 269 P HA 0.124 nan 4.420 nan 0.000 0.268 269 P C -0.522 176.799 177.300 0.035 0.000 1.205 269 P CA -0.235 62.879 63.100 0.024 0.000 0.771 269 P CB 0.457 32.168 31.700 0.019 0.000 0.858 270 L N 2.520 123.760 121.223 0.028 0.000 2.375 270 L HA 0.381 4.721 4.340 -0.001 0.000 0.271 270 L C 0.285 177.163 176.870 0.012 0.000 1.107 270 L CA 0.169 55.018 54.840 0.014 0.000 0.806 270 L CB 0.951 43.005 42.059 -0.009 0.000 1.146 270 L HN 0.344 nan 8.230 nan 0.000 0.447 271 T N 4.094 118.638 114.554 -0.016 0.000 2.985 271 T HA 0.479 4.829 4.350 -0.001 0.000 0.315 271 T C -0.362 174.273 174.700 -0.110 0.000 1.001 271 T CA -0.471 61.577 62.100 -0.086 0.000 1.016 271 T CB 0.735 69.627 68.868 0.039 0.000 0.993 271 T HN 0.256 nan 8.240 nan 0.000 0.454 272 L N 2.443 123.554 121.223 -0.187 0.000 2.334 272 L HA 0.765 5.104 4.340 -0.001 0.000 0.272 272 L C 0.252 177.087 176.870 -0.058 0.000 1.020 272 L CA -1.191 53.590 54.840 -0.097 0.000 0.812 272 L CB 1.655 43.663 42.059 -0.084 0.000 1.264 272 L HN 0.384 nan 8.230 nan 0.000 0.439 273 R N 1.567 122.095 120.500 0.047 0.000 2.522 273 R HA 0.200 4.539 4.340 -0.001 0.000 0.283 273 R C -1.441 174.975 176.300 0.194 0.000 1.074 273 R CA -0.613 55.578 56.100 0.151 0.000 0.925 273 R CB 2.008 32.368 30.300 0.100 0.000 1.205 273 R HN 0.759 nan 8.270 nan 0.000 0.436 274 W N 6.375 127.776 121.300 0.169 0.000 2.308 274 W HA 0.118 4.778 4.660 -0.001 0.000 0.324 274 W C -0.731 175.833 176.519 0.074 0.000 1.387 274 W CA 0.969 58.391 57.345 0.128 0.000 1.250 274 W CB 0.473 30.027 29.460 0.155 0.000 1.257 274 W HN 0.874 nan 8.180 nan 0.000 0.554 275 E N 0.000 119.795 120.200 -0.675 0.000 2.725 275 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 275 E CA 0.000 56.149 56.400 -0.418 0.000 0.976 275 E CB 0.000 29.626 29.700 -0.124 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440