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 3gsv_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 FQKWVAVVVP 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 3.913 3.960 -0.079 0.000 0.244 1 G C 0.000 174.840 174.900 -0.100 0.000 0.946 1 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 2 S N -0.545 115.049 115.700 -0.176 0.000 2.632 2 S HA 0.746 5.168 4.470 -0.079 0.000 0.267 2 S C -0.353 173.985 174.600 -0.436 0.000 1.276 2 S CA -0.290 57.813 58.200 -0.162 0.000 0.998 2 S CB 1.108 64.257 63.200 -0.085 0.000 0.953 2 S HN 0.739 nan 8.310 nan 0.000 0.547 3 H N -0.417 118.629 119.070 -0.040 0.000 2.977 3 H HA 0.699 5.207 4.556 -0.081 0.000 0.350 3 H C -0.753 174.558 175.328 -0.029 0.000 1.238 3 H CA -0.585 55.421 56.048 -0.070 0.000 1.124 3 H CB 1.976 31.612 29.762 -0.209 0.000 1.866 3 H HN 0.905 nan 8.280 nan 0.000 0.550 4 S N 0.757 116.547 115.700 0.150 0.000 2.556 4 S HA 0.573 4.996 4.470 -0.079 0.000 0.271 4 S C -0.835 173.873 174.600 0.180 0.000 1.135 4 S CA -0.955 57.341 58.200 0.160 0.000 0.858 4 S CB 2.654 65.970 63.200 0.194 0.000 1.114 4 S HN 0.588 nan 8.310 nan 0.000 0.468 5 M N 2.132 121.850 119.600 0.195 0.000 2.253 5 M HA 0.607 5.040 4.480 -0.079 0.000 0.314 5 M C -1.367 175.080 176.300 0.246 0.000 1.019 5 M CA -0.356 55.087 55.300 0.237 0.000 0.932 5 M CB 1.504 34.262 32.600 0.263 0.000 1.606 5 M HN 0.894 nan 8.290 nan 0.000 0.430 6 R N 3.215 123.840 120.500 0.210 0.000 2.621 6 R HA 0.508 4.801 4.340 -0.079 0.000 0.284 6 R C -2.030 174.188 176.300 -0.137 0.000 0.998 6 R CA -0.585 55.571 56.100 0.094 0.000 0.895 6 R CB 2.239 32.607 30.300 0.114 0.000 1.195 6 R HN 0.619 nan 8.270 nan 0.000 0.450 7 Y N 1.694 121.831 120.300 -0.272 0.000 2.409 7 Y HA 0.507 5.010 4.550 -0.078 0.000 0.339 7 Y C -0.561 174.852 175.900 -0.812 0.000 1.033 7 Y CA -0.579 57.233 58.100 -0.480 0.000 1.094 7 Y CB 1.486 39.578 38.460 -0.613 0.000 1.210 7 Y HN 0.381 nan 8.280 nan 0.000 0.456 8 F N 3.053 122.738 119.950 -0.441 0.000 2.529 8 F HA 0.610 5.097 4.527 -0.067 0.000 0.320 8 F C -1.232 174.242 175.800 -0.544 0.000 1.118 8 F CA -1.194 56.638 58.000 -0.280 0.000 0.915 8 F CB 1.279 40.238 39.000 -0.068 0.000 1.161 8 F HN 0.198 nan 8.300 nan 0.000 0.445 9 F N 0.539 120.660 119.950 0.286 0.000 2.561 9 F HA 0.640 5.129 4.527 -0.062 0.000 0.313 9 F C -0.327 175.646 175.800 0.289 0.000 1.126 9 F CA -0.862 57.271 58.000 0.221 0.000 0.918 9 F CB 2.484 41.707 39.000 0.371 0.000 1.199 9 F HN 0.223 nan 8.300 nan 0.000 0.444 10 T N 1.524 116.262 114.554 0.306 0.000 2.879 10 T HA 0.533 4.835 4.350 -0.079 0.000 0.290 10 T C -0.747 174.147 174.700 0.324 0.000 0.993 10 T CA -0.825 61.437 62.100 0.270 0.000 0.975 10 T CB 1.600 70.547 68.868 0.132 0.000 0.981 10 T HN 0.446 nan 8.240 nan 0.000 0.439 11 S N 1.974 117.924 115.700 0.416 0.000 2.482 11 S HA 0.703 5.126 4.470 -0.079 0.000 0.303 11 S C -0.491 174.247 174.600 0.231 0.000 1.091 11 S CA -0.717 57.733 58.200 0.417 0.000 1.057 11 S CB 1.427 64.965 63.200 0.562 0.000 1.031 11 S HN 0.525 nan 8.310 nan 0.000 0.485 12 V N 3.257 123.286 119.914 0.192 0.000 2.443 12 V HA 0.401 4.474 4.120 -0.079 0.000 0.293 12 V C 0.237 176.405 176.094 0.123 0.000 1.021 12 V CA -0.932 61.442 62.300 0.124 0.000 0.848 12 V CB 1.582 33.452 31.823 0.079 0.000 0.998 12 V HN 1.005 nan 8.190 nan 0.000 0.424 13 S N 5.058 120.831 115.700 0.123 0.000 2.568 13 S HA 0.426 4.849 4.470 -0.079 0.000 0.282 13 S C 0.006 174.653 174.600 0.079 0.000 1.338 13 S CA -0.434 57.835 58.200 0.114 0.000 1.045 13 S CB 0.534 63.818 63.200 0.141 0.000 0.873 13 S HN 0.694 nan 8.310 nan 0.000 0.516 14 R N 2.252 122.795 120.500 0.072 0.000 2.402 14 R HA 0.364 4.657 4.340 -0.079 0.000 0.290 14 R C -2.562 173.766 176.300 0.047 0.000 1.321 14 R CA -1.775 54.355 56.100 0.051 0.000 1.283 14 R CB 1.021 31.351 30.300 0.051 0.000 1.111 14 R HN 0.597 nan 8.270 nan 0.000 0.578 15 P HA 0.027 nan 4.420 nan 0.000 0.268 15 P C 0.661 177.979 177.300 0.030 0.000 1.204 15 P CA 0.725 63.849 63.100 0.041 0.000 0.768 15 P CB 1.343 33.065 31.700 0.037 0.000 0.842 16 G N 2.274 111.091 108.800 0.029 0.000 2.349 16 G HA2 -0.186 3.726 3.960 -0.079 0.000 0.213 16 G HA3 -0.186 3.726 3.960 -0.079 0.000 0.213 16 G C 0.185 175.098 174.900 0.022 0.000 1.044 16 G CA 0.068 45.181 45.100 0.022 0.000 0.633 16 G HN 0.832 nan 8.290 nan 0.000 0.506 17 R N -0.243 120.273 120.500 0.025 0.000 2.647 17 R HA 0.533 4.825 4.340 -0.079 0.000 0.260 17 R C 0.323 176.642 176.300 0.030 0.000 1.154 17 R CA 0.686 56.800 56.100 0.025 0.000 1.029 17 R CB 0.793 31.105 30.300 0.020 0.000 1.262 17 R HN 2.099 nan 8.270 nan 0.000 0.437 18 G N 2.368 111.186 108.800 0.031 0.000 2.698 18 G HA2 -0.216 3.697 3.960 -0.079 0.000 0.225 18 G HA3 -0.216 3.697 3.960 -0.079 0.000 0.225 18 G C -0.874 174.053 174.900 0.045 0.000 1.345 18 G CA -0.392 44.730 45.100 0.035 0.000 0.871 18 G HN 0.608 nan 8.290 nan 0.000 0.540 19 E N 0.949 121.180 120.200 0.053 0.000 2.314 19 E HA 0.479 4.782 4.350 -0.079 0.000 0.262 19 E C -1.986 174.668 176.600 0.090 0.000 1.093 19 E CA -1.266 55.174 56.400 0.066 0.000 0.908 19 E CB 0.572 30.311 29.700 0.065 0.000 1.091 19 E HN 0.375 nan 8.360 nan 0.000 0.425 20 P HA 0.043 nan 4.420 nan 0.000 0.270 20 P C -0.804 176.606 177.300 0.183 0.000 1.223 20 P CA -0.251 62.937 63.100 0.147 0.000 0.785 20 P CB 0.475 32.284 31.700 0.182 0.000 0.923 21 R N 1.902 122.508 120.500 0.175 0.000 2.316 21 R HA 0.355 4.648 4.340 -0.079 0.000 0.314 21 R C -1.377 175.102 176.300 0.298 0.000 1.069 21 R CA 0.093 56.307 56.100 0.190 0.000 0.959 21 R CB -0.912 29.459 30.300 0.118 0.000 0.987 21 R HN 0.398 nan 8.270 nan 0.000 0.446 22 F N 6.026 126.080 119.950 0.173 0.000 2.493 22 F HA 0.591 5.080 4.527 -0.064 0.000 0.329 22 F C -1.208 174.743 175.800 0.251 0.000 1.126 22 F CA -1.045 57.097 58.000 0.236 0.000 0.937 22 F CB 1.055 40.208 39.000 0.255 0.000 1.146 22 F HN 0.438 nan 8.300 nan 0.000 0.442 23 I N 5.811 126.107 120.570 -0.457 0.000 2.478 23 I HA 0.627 4.750 4.170 -0.079 0.000 0.287 23 I C -0.887 174.936 176.117 -0.490 0.000 1.042 23 I CA -0.805 60.291 61.300 -0.341 0.000 1.067 23 I CB 1.886 39.813 38.000 -0.121 0.000 1.233 23 I HN 0.773 nan 8.210 nan 0.000 0.431 24 A N 6.348 128.952 122.820 -0.359 0.000 2.342 24 A HA 0.910 5.183 4.320 -0.079 0.000 0.323 24 A C -0.754 176.730 177.584 -0.166 0.000 1.125 24 A CA -0.587 51.285 52.037 -0.275 0.000 0.785 24 A CB 1.651 20.623 19.000 -0.045 0.000 1.221 24 A HN 0.627 nan 8.150 nan 0.000 0.463 25 V N -0.326 119.469 119.914 -0.198 0.000 2.841 25 V HA 0.975 5.048 4.120 -0.079 0.000 0.310 25 V C -0.026 176.003 176.094 -0.108 0.000 1.090 25 V CA -0.062 62.158 62.300 -0.134 0.000 0.930 25 V CB 1.490 33.276 31.823 -0.063 0.000 1.014 25 V HN 1.487 nan 8.190 nan 0.000 0.425 26 G N 2.413 110.994 108.800 -0.365 0.000 2.513 26 G HA2 0.712 4.625 3.960 -0.079 0.000 0.317 26 G HA3 0.712 4.625 3.960 -0.079 0.000 0.317 26 G C -1.955 172.684 174.900 -0.434 0.000 1.277 26 G CA -0.671 44.051 45.100 -0.629 0.000 0.955 26 G HN 0.705 nan 8.290 nan 0.000 0.484 27 Y N 0.440 120.812 120.300 0.120 0.000 2.462 27 Y HA 0.513 5.028 4.550 -0.059 0.000 0.346 27 Y C -0.058 176.126 175.900 0.473 0.000 0.976 27 Y CA -0.800 57.543 58.100 0.405 0.000 1.044 27 Y CB 2.883 41.535 38.460 0.319 0.000 1.230 27 Y HN 0.357 nan 8.280 nan 0.000 0.455 28 V N 4.408 124.662 119.914 0.566 0.000 2.370 28 V HA 0.273 4.346 4.120 -0.079 0.000 0.283 28 V C -0.224 176.089 176.094 0.366 0.000 1.023 28 V CA -0.701 61.786 62.300 0.311 0.000 0.857 28 V CB 0.775 32.642 31.823 0.073 0.000 0.985 28 V HN 0.974 nan 8.190 nan 0.000 0.443 29 D N 3.314 123.893 120.400 0.299 0.000 3.608 29 D HA -0.244 4.349 4.640 -0.079 0.000 0.152 29 D C 0.580 177.060 176.300 0.300 0.000 0.971 29 D CA 1.735 55.888 54.000 0.254 0.000 1.072 29 D CB -0.315 40.646 40.800 0.269 0.000 0.507 29 D HN 0.696 nan 8.370 nan 0.000 0.520 30 D N 0.780 121.365 120.400 0.308 0.000 2.358 30 D HA 0.113 4.706 4.640 -0.079 0.000 0.224 30 D C -0.211 176.515 176.300 0.711 0.000 1.123 30 D CA 0.470 54.698 54.000 0.380 0.000 0.833 30 D CB 0.118 40.980 40.800 0.103 0.000 0.946 30 D HN 0.060 nan 8.370 nan 0.000 0.505 31 T N 0.961 115.936 114.554 0.700 0.000 2.772 31 T HA 0.150 4.453 4.350 -0.079 0.000 0.288 31 T C 0.043 174.977 174.700 0.390 0.000 0.994 31 T CA -0.541 61.896 62.100 0.562 0.000 0.951 31 T CB 2.436 71.613 68.868 0.515 0.000 0.933 31 T HN -0.027 nan 8.240 nan 0.000 0.447 32 Q N 2.627 122.443 119.800 0.025 0.000 2.332 32 Q HA 0.251 4.544 4.340 -0.079 0.000 0.263 32 Q C -0.120 175.799 176.000 -0.135 0.000 0.979 32 Q CA -0.063 55.450 55.803 -0.483 0.000 0.885 32 Q CB 0.318 28.671 28.738 -0.640 0.000 1.218 32 Q HN 0.829 nan 8.270 nan 0.000 0.405 33 F N 2.686 122.439 119.950 -0.330 0.000 2.778 33 F HA 0.301 4.784 4.527 -0.073 0.000 0.314 33 F C -0.488 175.162 175.800 -0.250 0.000 1.073 33 F CA -0.323 57.445 58.000 -0.386 0.000 1.218 33 F CB 0.307 38.966 39.000 -0.568 0.000 1.037 33 F HN 0.194 nan 8.300 nan 0.000 0.594 34 V N 0.570 120.026 119.914 -0.762 0.000 3.159 34 V HA 0.924 4.996 4.120 -0.079 0.000 0.308 34 V C -1.082 174.844 176.094 -0.279 0.000 1.190 34 V CA -1.153 60.913 62.300 -0.390 0.000 1.037 34 V CB 1.928 33.563 31.823 -0.313 0.000 1.060 34 V HN 0.574 nan 8.190 nan 0.000 0.437 35 R N 1.377 121.817 120.500 -0.100 0.000 2.680 35 R HA 0.835 5.128 4.340 -0.079 0.000 0.269 35 R C -1.937 174.417 176.300 0.091 0.000 1.026 35 R CA -0.585 55.482 56.100 -0.054 0.000 0.889 35 R CB 1.603 31.840 30.300 -0.105 0.000 1.241 35 R HN 0.952 nan 8.270 nan 0.000 0.463 36 F N 1.324 121.242 119.950 -0.053 0.000 2.561 36 F HA 0.522 5.001 4.527 -0.080 0.000 0.313 36 F C -1.557 174.228 175.800 -0.024 0.000 1.126 36 F CA -0.588 57.417 58.000 0.009 0.000 0.918 36 F CB 2.324 41.390 39.000 0.109 0.000 1.199 36 F HN 0.716 nan 8.300 nan 0.000 0.444 37 D N 2.803 122.922 120.400 -0.468 0.000 2.593 37 D HA 0.176 4.769 4.640 -0.079 0.000 0.251 37 D C 0.553 176.606 176.300 -0.412 0.000 1.140 37 D CA -0.080 53.761 54.000 -0.265 0.000 0.855 37 D CB 2.225 42.914 40.800 -0.184 0.000 1.267 37 D HN 0.567 nan 8.370 nan 0.000 0.532 38 S N 2.510 118.202 115.700 -0.013 0.000 2.442 38 S HA -0.155 4.267 4.470 -0.079 0.000 0.236 38 S C 0.993 175.590 174.600 -0.005 0.000 1.007 38 S CA 0.811 59.071 58.200 0.100 0.000 0.965 38 S CB 0.116 63.535 63.200 0.364 0.000 0.773 38 S HN 0.385 nan 8.310 nan 0.000 0.504 39 D N 1.902 122.282 120.400 -0.034 0.000 2.347 39 D HA 0.401 4.994 4.640 -0.079 0.000 0.213 39 D C 0.841 177.096 176.300 -0.075 0.000 0.985 39 D CA 0.558 54.538 54.000 -0.034 0.000 0.879 39 D CB 0.063 40.853 40.800 -0.016 0.000 0.919 39 D HN 0.605 nan 8.370 nan 0.000 0.526 40 A N 0.127 122.862 122.820 -0.142 0.000 2.332 40 A HA 0.561 4.833 4.320 -0.079 0.000 0.258 40 A C 1.460 178.966 177.584 -0.131 0.000 1.087 40 A CA 0.274 52.222 52.037 -0.149 0.000 0.802 40 A CB 0.764 19.640 19.000 -0.206 0.000 1.042 40 A HN 0.107 nan 8.150 nan 0.000 0.489 41 A N 0.616 123.376 122.820 -0.099 0.000 1.929 41 A HA -0.017 4.256 4.320 -0.079 0.000 0.216 41 A C 2.362 179.906 177.584 -0.066 0.000 1.176 41 A CA 2.140 54.136 52.037 -0.069 0.000 0.628 41 A CB -0.999 17.968 19.000 -0.054 0.000 0.816 41 A HN 1.626 nan 8.150 nan 0.000 0.444 42 S N -1.610 114.036 115.700 -0.090 0.000 2.402 42 S HA -0.149 4.274 4.470 -0.079 0.000 0.229 42 S C 0.852 175.437 174.600 -0.024 0.000 1.021 42 S CA 1.097 59.260 58.200 -0.062 0.000 0.974 42 S CB -0.306 62.847 63.200 -0.078 0.000 0.800 42 S HN 0.521 nan 8.310 nan 0.000 0.484 43 Q N 0.615 120.376 119.800 -0.065 0.000 2.457 43 Q HA -0.140 4.153 4.340 -0.079 0.000 0.283 43 Q C -0.702 175.469 176.000 0.285 0.000 1.234 43 Q CA 1.003 56.850 55.803 0.073 0.000 0.877 43 Q CB -1.362 27.455 28.738 0.132 0.000 1.250 43 Q HN 0.674 nan 8.270 nan 0.000 0.481 44 R N -0.417 120.199 120.500 0.193 0.000 2.795 44 R HA 0.529 4.822 4.340 -0.079 0.000 0.275 44 R C 0.216 176.743 176.300 0.378 0.000 0.981 44 R CA -1.390 54.879 56.100 0.281 0.000 0.917 44 R CB 0.784 31.153 30.300 0.114 0.000 1.202 44 R HN 0.152 nan 8.270 nan 0.000 0.469 45 M N 1.753 121.613 119.600 0.433 0.000 2.252 45 M HA 0.055 4.488 4.480 -0.079 0.000 0.348 45 M C -0.466 175.986 176.300 0.254 0.000 1.334 45 M CA 1.156 56.699 55.300 0.404 0.000 1.071 45 M CB 0.253 33.078 32.600 0.374 0.000 1.763 45 M HN 0.358 nan 8.290 nan 0.000 0.452 46 E N 6.676 126.949 120.200 0.122 0.000 2.212 46 E HA 0.491 4.794 4.350 -0.079 0.000 0.268 46 E C -2.476 174.075 176.600 -0.081 0.000 0.902 46 E CA -2.116 54.214 56.400 -0.117 0.000 0.779 46 E CB 1.180 30.803 29.700 -0.127 0.000 1.172 46 E HN 0.474 nan 8.360 nan 0.000 0.409 47 P HA 0.101 nan 4.420 nan 0.000 0.271 47 P C -0.189 177.036 177.300 -0.126 0.000 1.216 47 P CA -0.234 62.822 63.100 -0.073 0.000 0.776 47 P CB 0.999 32.594 31.700 -0.175 0.000 0.881 48 R N 0.782 121.196 120.500 -0.142 0.000 2.531 48 R HA 0.466 4.759 4.340 -0.079 0.000 0.316 48 R C 0.040 176.215 176.300 -0.208 0.000 0.955 48 R CA -0.245 55.750 56.100 -0.174 0.000 1.120 48 R CB 0.735 30.921 30.300 -0.191 0.000 1.361 48 R HN 0.571 nan 8.270 nan 0.000 0.534 49 A N 1.156 123.786 122.820 -0.316 0.000 2.449 49 A HA 0.592 4.865 4.320 -0.079 0.000 0.302 49 A C -2.100 175.212 177.584 -0.453 0.000 1.048 49 A CA -1.228 50.528 52.037 -0.469 0.000 0.708 49 A CB 1.874 20.314 19.000 -0.933 0.000 1.274 49 A HN -0.182 nan 8.150 nan 0.000 0.410 50 P HA -0.149 nan 4.420 nan 0.000 0.216 50 P C 1.399 178.676 177.300 -0.038 0.000 1.150 50 P CA 1.507 64.548 63.100 -0.099 0.000 0.837 50 P CB -0.190 31.512 31.700 0.004 0.000 0.786 51 W N -0.201 121.126 121.300 0.045 0.000 2.421 51 W HA -0.021 4.601 4.660 -0.063 0.000 0.270 51 W C 1.445 177.997 176.519 0.056 0.000 1.233 51 W CA -0.102 57.267 57.345 0.039 0.000 1.226 51 W CB -1.527 27.939 29.460 0.010 0.000 1.121 51 W HN -0.121 nan 8.180 nan 0.000 0.579 52 I N 1.811 122.286 120.570 -0.158 0.000 3.059 52 I HA -0.088 4.035 4.170 -0.079 0.000 0.270 52 I C 2.077 178.334 176.117 0.234 0.000 1.238 52 I CA 1.102 62.395 61.300 -0.011 0.000 1.478 52 I CB -0.313 37.592 38.000 -0.159 0.000 1.097 52 I HN -0.123 nan 8.210 nan 0.000 0.455 53 E N -0.125 120.189 120.200 0.191 0.000 2.409 53 E HA -0.226 4.077 4.350 -0.079 0.000 0.198 53 E C 1.824 178.568 176.600 0.240 0.000 1.024 53 E CA 0.523 57.068 56.400 0.242 0.000 0.861 53 E CB -0.086 29.669 29.700 0.091 0.000 0.788 53 E HN 0.632 nan 8.360 nan 0.000 0.521 54 Q N 0.653 120.570 119.800 0.195 0.000 2.226 54 Q HA -0.087 4.206 4.340 -0.079 0.000 0.204 54 Q C 0.253 176.346 176.000 0.154 0.000 0.975 54 Q CA 0.607 56.506 55.803 0.160 0.000 0.866 54 Q CB 0.157 28.985 28.738 0.150 0.000 0.915 54 Q HN 0.201 nan 8.270 nan 0.000 0.440 55 E N 0.643 120.928 120.200 0.141 0.000 2.373 55 E HA 0.176 4.479 4.350 -0.079 0.000 0.267 55 E C 0.165 176.908 176.600 0.238 0.000 1.032 55 E CA 0.089 56.502 56.400 0.022 0.000 0.889 55 E CB 0.812 30.180 29.700 -0.553 0.000 0.984 55 E HN 0.199 nan 8.360 nan 0.000 0.425 56 G N 2.244 111.169 108.800 0.208 0.000 2.563 56 G HA2 0.213 4.126 3.960 -0.079 0.000 0.283 56 G HA3 0.213 4.126 3.960 -0.079 0.000 0.283 56 G C -1.660 173.472 174.900 0.385 0.000 1.309 56 G CA -0.991 44.276 45.100 0.278 0.000 1.022 56 G HN 0.277 nan 8.290 nan 0.000 0.501 57 P HA -0.052 nan 4.420 nan 0.000 0.218 57 P C 1.344 178.807 177.300 0.271 0.000 1.148 57 P CA 1.121 64.421 63.100 0.333 0.000 0.822 57 P CB 0.251 32.075 31.700 0.207 0.000 0.784 58 E N -1.591 118.732 120.200 0.205 0.000 2.110 58 E HA -0.211 4.091 4.350 -0.079 0.000 0.193 58 E C 1.938 178.613 176.600 0.125 0.000 0.988 58 E CA 1.042 57.531 56.400 0.149 0.000 0.804 58 E CB -1.302 28.479 29.700 0.135 0.000 0.745 58 E HN 0.362 nan 8.360 nan 0.000 0.458 59 Y N -0.521 119.776 120.300 -0.004 0.000 2.145 59 Y HA -0.253 4.246 4.550 -0.085 0.000 0.286 59 Y C 1.656 177.422 175.900 -0.222 0.000 1.145 59 Y CA 1.731 59.727 58.100 -0.174 0.000 1.148 59 Y CB -0.387 37.893 38.460 -0.300 0.000 0.981 59 Y HN 0.070 nan 8.280 nan 0.000 0.507 60 W N 0.728 122.132 121.300 0.173 0.000 2.388 60 W HA -0.140 4.467 4.660 -0.088 0.000 0.294 60 W C 2.095 178.605 176.519 -0.015 0.000 1.212 60 W CA 0.950 58.334 57.345 0.064 0.000 1.271 60 W CB -0.343 29.203 29.460 0.143 0.000 1.126 60 W HN 0.066 nan 8.180 nan 0.000 0.535 61 D N -0.429 120.086 120.400 0.192 0.000 2.097 61 D HA -0.121 4.472 4.640 -0.079 0.000 0.195 61 D C 2.414 178.713 176.300 -0.001 0.000 0.989 61 D CA 1.844 55.901 54.000 0.095 0.000 0.827 61 D CB -1.121 39.731 40.800 0.087 0.000 0.966 61 D HN 0.200 nan 8.370 nan 0.000 0.456 62 G N 0.947 109.705 108.800 -0.070 0.000 2.418 62 G HA2 -0.224 3.689 3.960 -0.079 0.000 0.217 62 G HA3 -0.224 3.689 3.960 -0.079 0.000 0.217 62 G C 1.519 176.287 174.900 -0.221 0.000 1.158 62 G CA 0.479 45.493 45.100 -0.143 0.000 0.771 62 G HN 0.133 nan 8.290 nan 0.000 0.545 63 E N 0.576 120.572 120.200 -0.340 0.000 2.106 63 E HA -0.079 4.224 4.350 -0.079 0.000 0.192 63 E C 2.764 179.262 176.600 -0.170 0.000 0.984 63 E CA 1.255 57.453 56.400 -0.336 0.000 0.806 63 E CB -0.869 28.532 29.700 -0.498 0.000 0.750 63 E HN 0.324 nan 8.360 nan 0.000 0.458 64 T N 1.444 115.963 114.554 -0.057 0.000 2.652 64 T HA -0.195 4.108 4.350 -0.079 0.000 0.267 64 T C 1.953 176.590 174.700 -0.105 0.000 1.039 64 T CA 1.697 63.787 62.100 -0.017 0.000 1.153 64 T CB -0.179 68.746 68.868 0.096 0.000 0.863 64 T HN 0.199 nan 8.240 nan 0.000 0.428 65 R N 1.243 121.691 120.500 -0.086 0.000 2.083 65 R HA -0.133 4.159 4.340 -0.079 0.000 0.237 65 R C 2.279 178.498 176.300 -0.136 0.000 1.137 65 R CA 1.661 57.703 56.100 -0.097 0.000 0.951 65 R CB -0.127 30.129 30.300 -0.073 0.000 0.851 65 R HN 0.326 nan 8.270 nan 0.000 0.434 66 K N -0.069 120.237 120.400 -0.156 0.000 2.057 66 K HA -0.104 4.169 4.320 -0.079 0.000 0.207 66 K C 2.067 178.549 176.600 -0.198 0.000 1.049 66 K CA 1.423 57.618 56.287 -0.152 0.000 0.931 66 K CB -0.291 32.096 32.500 -0.188 0.000 0.714 66 K HN 0.086 nan 8.250 nan 0.000 0.440 67 V N 1.972 121.700 119.914 -0.310 0.000 2.407 67 V HA -0.249 3.824 4.120 -0.079 0.000 0.248 67 V C 1.834 177.663 176.094 -0.442 0.000 1.055 67 V CA 1.756 63.831 62.300 -0.376 0.000 1.049 67 V CB -0.200 31.420 31.823 -0.338 0.000 0.662 67 V HN 0.273 nan 8.190 nan 0.000 0.455 68 K N -0.060 120.071 120.400 -0.449 0.000 2.097 68 K HA -0.068 4.205 4.320 -0.079 0.000 0.205 68 K C 2.245 178.658 176.600 -0.312 0.000 1.050 68 K CA 1.336 57.379 56.287 -0.406 0.000 0.938 68 K CB -0.399 31.951 32.500 -0.251 0.000 0.718 68 K HN 0.540 nan 8.250 nan 0.000 0.442 69 A N 1.069 123.762 122.820 -0.212 0.000 1.933 69 A HA -0.204 4.069 4.320 -0.079 0.000 0.218 69 A C 1.687 179.145 177.584 -0.210 0.000 1.175 69 A CA 1.581 53.516 52.037 -0.170 0.000 0.628 69 A CB -0.686 18.244 19.000 -0.117 0.000 0.814 69 A HN 0.262 nan 8.150 nan 0.000 0.444 70 H N -0.725 118.105 119.070 -0.401 0.000 2.321 70 H HA -0.080 4.430 4.556 -0.075 0.000 0.300 70 H C 2.652 177.562 175.328 -0.696 0.000 1.087 70 H CA 1.672 57.420 56.048 -0.500 0.000 1.319 70 H CB -0.305 29.159 29.762 -0.497 0.000 1.379 70 H HN 0.504 nan 8.280 nan 0.000 0.501 71 S N -0.365 114.812 115.700 -0.873 0.000 2.382 71 S HA -0.176 4.247 4.470 -0.079 0.000 0.228 71 S C 1.993 176.307 174.600 -0.476 0.000 1.027 71 S CA 1.077 58.540 58.200 -1.229 0.000 0.991 71 S CB -0.006 62.398 63.200 -1.327 0.000 0.823 71 S HN 0.357 nan 8.310 nan 0.000 0.469 72 Q N 0.441 120.047 119.800 -0.322 0.000 2.119 72 Q HA -0.026 4.267 4.340 -0.079 0.000 0.201 72 Q C 2.343 178.282 176.000 -0.101 0.000 0.972 72 Q CA 1.566 57.270 55.803 -0.165 0.000 0.847 72 Q CB -1.267 27.388 28.738 -0.138 0.000 0.903 72 Q HN 0.551 nan 8.270 nan 0.000 0.433 73 T N 0.416 114.899 114.554 -0.118 0.000 2.684 73 T HA -0.151 4.152 4.350 -0.079 0.000 0.267 73 T C 1.639 176.403 174.700 0.106 0.000 1.036 73 T CA 1.278 63.355 62.100 -0.040 0.000 1.148 73 T CB -0.316 68.494 68.868 -0.097 0.000 0.863 73 T HN 0.472 nan 8.240 nan 0.000 0.436 74 H N 0.323 119.377 119.070 -0.026 0.000 2.352 74 H HA -0.032 4.477 4.556 -0.080 0.000 0.299 74 H C 2.791 178.158 175.328 0.065 0.000 1.097 74 H CA 1.178 57.284 56.048 0.097 0.000 1.311 74 H CB 0.047 29.918 29.762 0.182 0.000 1.377 74 H HN 0.164 nan 8.280 nan 0.000 0.504 75 R N 1.011 121.592 120.500 0.135 0.000 2.094 75 R HA -0.144 4.149 4.340 -0.079 0.000 0.239 75 R C 2.266 178.584 176.300 0.031 0.000 1.137 75 R CA 1.759 57.901 56.100 0.070 0.000 0.943 75 R CB -0.355 29.959 30.300 0.024 0.000 0.850 75 R HN 0.096 nan 8.270 nan 0.000 0.433 76 V N 1.710 121.628 119.914 0.007 0.000 2.295 76 V HA -0.246 3.827 4.120 -0.079 0.000 0.246 76 V C 1.844 177.904 176.094 -0.056 0.000 1.049 76 V CA 2.154 64.436 62.300 -0.029 0.000 1.024 76 V CB -0.603 31.198 31.823 -0.037 0.000 0.648 76 V HN 0.376 nan 8.190 nan 0.000 0.447 77 D N 0.221 120.605 120.400 -0.026 0.000 2.116 77 D HA -0.177 4.416 4.640 -0.079 0.000 0.193 77 D C 2.122 178.342 176.300 -0.134 0.000 0.998 77 D CA 1.331 55.289 54.000 -0.069 0.000 0.836 77 D CB -0.397 40.433 40.800 0.049 0.000 0.951 77 D HN 0.340 nan 8.370 nan 0.000 0.449 78 L N 0.365 121.562 121.223 -0.043 0.000 2.079 78 L HA -0.124 4.169 4.340 -0.079 0.000 0.210 78 L C 2.523 179.346 176.870 -0.078 0.000 1.081 78 L CA 1.495 56.322 54.840 -0.022 0.000 0.752 78 L CB -0.593 41.515 42.059 0.082 0.000 0.896 78 L HN 0.112 nan 8.230 nan 0.000 0.433 79 G N -1.198 107.553 108.800 -0.083 0.000 2.394 79 G HA2 -0.201 3.712 3.960 -0.079 0.000 0.214 79 G HA3 -0.201 3.712 3.960 -0.079 0.000 0.214 79 G C 1.560 176.343 174.900 -0.196 0.000 1.176 79 G CA 1.085 46.125 45.100 -0.101 0.000 0.786 79 G HN 0.280 nan 8.290 nan 0.000 0.533 80 T N 1.575 115.959 114.554 -0.284 0.000 2.720 80 T HA -0.067 4.236 4.350 -0.079 0.000 0.268 80 T C 2.415 176.684 174.700 -0.719 0.000 1.037 80 T CA 1.005 62.796 62.100 -0.515 0.000 1.144 80 T CB -0.225 68.305 68.868 -0.564 0.000 0.864 80 T HN 0.133 nan 8.240 nan 0.000 0.444 81 L N 0.256 121.126 121.223 -0.588 0.000 2.141 81 L HA 0.016 4.309 4.340 -0.079 0.000 0.209 81 L C 2.857 179.586 176.870 -0.235 0.000 1.094 81 L CA 1.019 55.528 54.840 -0.553 0.000 0.763 81 L CB -0.438 40.996 42.059 -1.041 0.000 0.908 81 L HN 0.130 nan 8.230 nan 0.000 0.437 82 R N 0.208 120.589 120.500 -0.199 0.000 2.096 82 R HA -0.146 4.146 4.340 -0.079 0.000 0.235 82 R C 2.233 178.515 176.300 -0.030 0.000 1.127 82 R CA 1.456 57.510 56.100 -0.076 0.000 0.968 82 R CB -0.393 29.865 30.300 -0.070 0.000 0.861 82 R HN 0.410 nan 8.270 nan 0.000 0.440 83 G N -0.414 108.325 108.800 -0.102 0.000 2.404 83 G HA2 -0.250 3.663 3.960 -0.079 0.000 0.215 83 G HA3 -0.250 3.663 3.960 -0.079 0.000 0.215 83 G C 0.959 175.876 174.900 0.028 0.000 1.174 83 G CA 0.417 45.482 45.100 -0.057 0.000 0.780 83 G HN 0.270 nan 8.290 nan 0.000 0.537 84 Y N -0.136 120.071 120.300 -0.155 0.000 2.207 84 Y HA -0.042 4.461 4.550 -0.079 0.000 0.287 84 Y C 1.947 177.624 175.900 -0.371 0.000 1.156 84 Y CA 0.140 58.060 58.100 -0.300 0.000 1.182 84 Y CB -0.638 37.549 38.460 -0.454 0.000 0.979 84 Y HN 0.316 nan 8.280 nan 0.000 0.521 85 Y N -0.061 120.317 120.300 0.129 0.000 2.524 85 Y HA 0.173 4.676 4.550 -0.078 0.000 0.266 85 Y C 0.369 176.310 175.900 0.069 0.000 1.180 85 Y CA -0.770 57.393 58.100 0.105 0.000 1.244 85 Y CB -0.525 38.021 38.460 0.144 0.000 1.125 85 Y HN 0.049 nan 8.280 nan 0.000 0.524 86 N N 1.710 120.495 118.700 0.141 0.000 2.699 86 N HA -0.242 4.451 4.740 -0.079 0.000 0.256 86 N C -0.608 174.964 175.510 0.103 0.000 0.993 86 N CA 0.843 53.950 53.050 0.095 0.000 0.759 86 N CB -1.099 37.432 38.487 0.074 0.000 0.906 86 N HN 0.563 nan 8.380 nan 0.000 0.541 87 Q N -0.213 119.648 119.800 0.101 0.000 2.215 87 Q HA 0.506 4.799 4.340 -0.079 0.000 0.256 87 Q C 0.635 176.683 176.000 0.080 0.000 0.972 87 Q CA -0.690 55.171 55.803 0.095 0.000 0.889 87 Q CB 1.228 30.002 28.738 0.060 0.000 1.281 87 Q HN 0.422 nan 8.270 nan 0.000 0.456 88 S N -0.110 115.651 115.700 0.102 0.000 2.655 88 S HA 0.141 4.564 4.470 -0.079 0.000 0.265 88 S C 0.505 175.166 174.600 0.101 0.000 1.240 88 S CA -0.580 57.671 58.200 0.085 0.000 0.986 88 S CB 0.844 64.088 63.200 0.074 0.000 0.985 88 S HN 0.683 nan 8.310 nan 0.000 0.562 89 E N -0.049 120.197 120.200 0.076 0.000 2.481 89 E HA 0.072 4.375 4.350 -0.079 0.000 0.195 89 E C 1.915 178.562 176.600 0.079 0.000 1.047 89 E CA 0.433 56.879 56.400 0.077 0.000 0.867 89 E CB -0.203 29.527 29.700 0.051 0.000 0.858 89 E HN 0.737 nan 8.360 nan 0.000 0.513 90 A N 1.240 124.104 122.820 0.073 0.000 1.897 90 A HA 0.056 4.329 4.320 -0.079 0.000 0.215 90 A C 1.500 179.105 177.584 0.034 0.000 1.181 90 A CA 1.093 53.159 52.037 0.048 0.000 0.620 90 A CB -0.375 18.647 19.000 0.037 0.000 0.821 90 A HN 0.234 nan 8.150 nan 0.000 0.443 91 G N -0.835 107.992 108.800 0.046 0.000 2.476 91 G HA2 0.426 4.338 3.960 -0.079 0.000 0.286 91 G HA3 0.426 4.338 3.960 -0.079 0.000 0.286 91 G C -0.140 174.686 174.900 -0.123 0.000 1.177 91 G CA 0.336 45.394 45.100 -0.070 0.000 0.870 91 G HN 0.277 nan 8.290 nan 0.000 0.528 92 S N -0.043 115.521 115.700 -0.227 0.000 2.537 92 S HA 0.464 4.887 4.470 -0.079 0.000 0.275 92 S C -0.350 173.997 174.600 -0.422 0.000 1.272 92 S CA -0.677 57.416 58.200 -0.178 0.000 1.050 92 S CB 0.128 63.265 63.200 -0.106 0.000 0.961 92 S HN 0.565 nan 8.310 nan 0.000 0.496 93 H N 1.696 120.760 119.070 -0.009 0.000 2.834 93 H HA 0.504 5.013 4.556 -0.079 0.000 0.369 93 H C -0.677 174.631 175.328 -0.033 0.000 1.174 93 H CA -0.620 55.389 56.048 -0.065 0.000 1.165 93 H CB 1.960 31.720 29.762 -0.003 0.000 1.820 93 H HN 0.522 nan 8.280 nan 0.000 0.558 94 T N 1.796 116.360 114.554 0.016 0.000 2.886 94 T HA 0.390 4.693 4.350 -0.079 0.000 0.292 94 T C -0.165 174.548 174.700 0.022 0.000 1.012 94 T CA -0.806 61.303 62.100 0.013 0.000 0.982 94 T CB 1.604 70.447 68.868 -0.042 0.000 1.018 94 T HN 0.455 nan 8.240 nan 0.000 0.451 95 V N 1.288 121.210 119.914 0.014 0.000 2.628 95 V HA 0.778 4.851 4.120 -0.079 0.000 0.306 95 V C -0.911 175.090 176.094 -0.155 0.000 1.045 95 V CA -0.914 61.277 62.300 -0.183 0.000 0.905 95 V CB 1.723 33.344 31.823 -0.335 0.000 0.997 95 V HN 0.874 nan 8.190 nan 0.000 0.436 96 Q N 2.607 122.261 119.800 -0.244 0.000 2.323 96 Q HA 0.621 4.914 4.340 -0.079 0.000 0.271 96 Q C -1.017 175.028 176.000 0.076 0.000 1.048 96 Q CA -0.632 55.184 55.803 0.023 0.000 0.792 96 Q CB 3.262 32.038 28.738 0.065 0.000 1.280 96 Q HN 0.853 nan 8.270 nan 0.000 0.441 97 R N 2.892 123.643 120.500 0.418 0.000 2.628 97 R HA 0.616 4.909 4.340 -0.079 0.000 0.288 97 R C -1.595 174.989 176.300 0.473 0.000 0.980 97 R CA -0.568 55.871 56.100 0.565 0.000 0.891 97 R CB 1.566 32.350 30.300 0.806 0.000 1.188 97 R HN 0.580 nan 8.270 nan 0.000 0.450 98 M N 5.402 125.175 119.600 0.289 0.000 2.326 98 M HA 0.342 4.775 4.480 -0.079 0.000 0.292 98 M C -2.077 174.341 176.300 0.198 0.000 1.081 98 M CA -0.678 54.668 55.300 0.077 0.000 0.919 98 M CB 1.830 34.399 32.600 -0.051 0.000 1.634 98 M HN 0.739 nan 8.290 nan 0.000 0.451 99 Y N 1.705 122.127 120.300 0.202 0.000 2.625 99 Y HA 0.945 5.453 4.550 -0.070 0.000 0.338 99 Y C -0.546 175.521 175.900 0.280 0.000 1.123 99 Y CA -0.523 57.752 58.100 0.292 0.000 1.046 99 Y CB 1.250 39.915 38.460 0.340 0.000 1.299 99 Y HN 0.925 nan 8.280 nan 0.000 0.464 100 G N -0.586 108.394 108.800 0.299 0.000 2.317 100 G HA2 0.470 4.382 3.960 -0.079 0.000 0.293 100 G HA3 0.470 4.382 3.960 -0.079 0.000 0.293 100 G C -1.718 172.849 174.900 -0.554 0.000 1.287 100 G CA -0.454 44.694 45.100 0.081 0.000 0.850 100 G HN 1.608 nan 8.290 nan 0.000 0.515 101 c N -0.670 117.791 118.600 -0.232 0.000 2.797 101 c HA 0.894 5.417 4.570 -0.079 0.000 0.306 101 c C -1.162 172.935 174.090 0.012 0.000 1.207 101 c CA -1.260 54.968 56.329 -0.168 0.000 1.507 101 c CB 1.619 44.164 42.510 0.058 0.000 2.028 101 c HN 0.711 nan 8.230 nan 0.000 0.475 102 D N 1.138 121.546 120.400 0.013 0.000 2.198 102 D HA 0.671 5.264 4.640 -0.079 0.000 0.247 102 D C -0.113 176.140 176.300 -0.078 0.000 1.010 102 D CA -0.104 53.914 54.000 0.030 0.000 0.880 102 D CB 2.073 42.908 40.800 0.059 0.000 1.209 102 D HN 0.911 nan 8.370 nan 0.000 0.451 103 V N -1.669 118.237 119.914 -0.013 0.000 2.914 103 V HA 0.956 5.029 4.120 -0.079 0.000 0.314 103 V C 0.489 176.612 176.094 0.048 0.000 1.084 103 V CA -0.781 61.526 62.300 0.012 0.000 0.963 103 V CB 1.562 33.420 31.823 0.058 0.000 1.025 103 V HN 0.515 nan 8.190 nan 0.000 0.432 104 G N 1.169 110.014 108.800 0.075 0.000 2.509 104 G HA2 0.410 4.323 3.960 -0.079 0.000 0.269 104 G HA3 0.410 4.323 3.960 -0.079 0.000 0.269 104 G C 0.790 175.807 174.900 0.196 0.000 1.416 104 G CA 0.128 45.278 45.100 0.084 0.000 1.052 104 G HN 0.968 nan 8.290 nan 0.000 0.542 105 S N 0.304 116.094 115.700 0.151 0.000 2.419 105 S HA -0.132 4.291 4.470 -0.079 0.000 0.233 105 S C 1.671 176.398 174.600 0.212 0.000 1.016 105 S CA 1.747 60.064 58.200 0.196 0.000 0.974 105 S CB -0.247 63.005 63.200 0.087 0.000 0.786 105 S HN 0.751 nan 8.310 nan 0.000 0.492 106 D N -1.251 119.244 120.400 0.159 0.000 2.340 106 D HA -0.041 4.552 4.640 -0.079 0.000 0.220 106 D C -0.222 176.207 176.300 0.215 0.000 1.039 106 D CA -0.215 53.836 54.000 0.085 0.000 0.866 106 D CB -0.532 40.299 40.800 0.052 0.000 0.913 106 D HN 0.344 nan 8.370 nan 0.000 0.523 107 W N 0.833 122.159 121.300 0.042 0.000 4.233 107 W HA -0.258 4.359 4.660 -0.073 0.000 0.328 107 W C -0.343 176.197 176.519 0.036 0.000 1.212 107 W CA -0.482 56.887 57.345 0.040 0.000 0.752 107 W CB -2.627 26.837 29.460 0.006 0.000 2.277 107 W HN 0.124 nan 8.180 nan 0.000 1.465 108 R N 0.074 120.713 120.500 0.231 0.000 2.486 108 R HA 0.473 4.765 4.340 -0.079 0.000 0.286 108 R C 0.332 176.733 176.300 0.168 0.000 0.999 108 R CA -1.287 54.920 56.100 0.178 0.000 0.993 108 R CB 0.660 31.043 30.300 0.138 0.000 1.084 108 R HN -0.143 nan 8.270 nan 0.000 0.487 109 F N 2.366 122.345 119.950 0.049 0.000 2.604 109 F HA -0.162 4.317 4.527 -0.080 0.000 0.390 109 F C 0.357 176.182 175.800 0.043 0.000 1.053 109 F CA 0.884 58.903 58.000 0.033 0.000 1.256 109 F CB 0.397 39.403 39.000 0.011 0.000 0.996 109 F HN 0.438 nan 8.300 nan 0.000 0.564 110 L N 4.422 125.139 121.223 -0.844 0.000 2.586 110 L HA 0.334 4.627 4.340 -0.079 0.000 0.204 110 L C 0.379 176.701 176.870 -0.913 0.000 1.053 110 L CA -0.124 54.336 54.840 -0.634 0.000 0.856 110 L CB 0.394 42.287 42.059 -0.278 0.000 1.192 110 L HN 0.589 nan 8.230 nan 0.000 0.484 111 R N -0.884 118.993 120.500 -1.038 0.000 2.668 111 R HA 0.533 4.826 4.340 -0.079 0.000 0.272 111 R C -1.228 174.933 176.300 -0.233 0.000 1.019 111 R CA -0.353 55.474 56.100 -0.456 0.000 0.894 111 R CB 2.225 32.498 30.300 -0.044 0.000 1.228 111 R HN 0.080 nan 8.270 nan 0.000 0.460 112 G N 1.659 110.560 108.800 0.168 0.000 2.533 112 G HA2 0.696 4.609 3.960 -0.079 0.000 0.304 112 G HA3 0.696 4.609 3.960 -0.079 0.000 0.304 112 G C -1.884 173.106 174.900 0.150 0.000 1.263 112 G CA -0.584 44.578 45.100 0.104 0.000 0.964 112 G HN 0.518 nan 8.290 nan 0.000 0.479 113 Y N -1.267 119.190 120.300 0.262 0.000 2.592 113 Y HA 0.747 5.248 4.550 -0.082 0.000 0.334 113 Y C -1.076 175.051 175.900 0.377 0.000 1.136 113 Y CA -1.477 56.775 58.100 0.254 0.000 1.042 113 Y CB 1.889 40.463 38.460 0.190 0.000 1.325 113 Y HN 0.721 nan 8.280 nan 0.000 0.457 114 H N 2.564 121.891 119.070 0.429 0.000 3.287 114 H HA 0.299 4.809 4.556 -0.076 0.000 0.330 114 H C -1.952 173.661 175.328 0.475 0.000 1.064 114 H CA -0.440 55.877 56.048 0.449 0.000 1.544 114 H CB 1.617 31.576 29.762 0.329 0.000 1.918 114 H HN 0.997 nan 8.280 nan 0.000 0.477 115 Q N 3.807 123.808 119.800 0.335 0.000 2.451 115 Q HA 0.441 4.734 4.340 -0.079 0.000 0.281 115 Q C -1.743 174.520 176.000 0.437 0.000 1.099 115 Q CA -1.267 54.786 55.803 0.417 0.000 0.806 115 Q CB 3.189 32.126 28.738 0.332 0.000 1.419 115 Q HN 0.409 nan 8.270 nan 0.000 0.427 116 Y N -0.150 120.348 120.300 0.330 0.000 2.470 116 Y HA 0.684 5.186 4.550 -0.080 0.000 0.341 116 Y C -1.669 174.420 175.900 0.314 0.000 1.021 116 Y CA -0.495 57.797 58.100 0.321 0.000 1.025 116 Y CB 2.412 41.124 38.460 0.420 0.000 1.266 116 Y HN 0.955 nan 8.280 nan 0.000 0.448 117 A N 4.295 127.068 122.820 -0.078 0.000 2.435 117 A HA 0.690 4.963 4.320 -0.079 0.000 0.304 117 A C -2.556 174.944 177.584 -0.139 0.000 1.064 117 A CA -0.612 51.426 52.037 0.001 0.000 0.727 117 A CB 1.218 20.241 19.000 0.038 0.000 1.284 117 A HN 0.646 nan 8.150 nan 0.000 0.415 118 Y N 1.274 121.487 120.300 -0.146 0.000 2.350 118 Y HA 0.432 4.934 4.550 -0.079 0.000 0.338 118 Y C -0.224 175.607 175.900 -0.116 0.000 0.961 118 Y CA -1.029 56.953 58.100 -0.196 0.000 1.100 118 Y CB 1.180 39.504 38.460 -0.227 0.000 1.179 118 Y HN 0.884 nan 8.280 nan 0.000 0.454 119 D N 4.537 124.636 120.400 -0.502 0.000 2.701 119 D HA -0.193 4.400 4.640 -0.079 0.000 0.235 119 D C 1.194 177.378 176.300 -0.193 0.000 1.155 119 D CA 1.954 55.713 54.000 -0.401 0.000 0.649 119 D CB -1.130 39.338 40.800 -0.553 0.000 1.050 119 D HN 1.270 nan 8.370 nan 0.000 0.425 120 G N -0.716 108.016 108.800 -0.112 0.000 2.162 120 G HA2 -0.369 3.544 3.960 -0.079 0.000 0.260 120 G HA3 -0.369 3.544 3.960 -0.079 0.000 0.260 120 G C 0.224 175.116 174.900 -0.014 0.000 0.976 120 G CA 0.838 45.909 45.100 -0.049 0.000 0.655 120 G HN 0.506 nan 8.290 nan 0.000 0.533 121 K N 0.664 121.063 120.400 -0.001 0.000 2.207 121 K HA 0.438 4.710 4.320 -0.079 0.000 0.255 121 K C -0.709 175.962 176.600 0.119 0.000 0.941 121 K CA -1.145 55.170 56.287 0.047 0.000 0.825 121 K CB 1.280 33.802 32.500 0.037 0.000 1.119 121 K HN 0.025 nan 8.250 nan 0.000 0.430 122 D N 1.603 122.080 120.400 0.129 0.000 2.648 122 D HA -0.145 4.448 4.640 -0.079 0.000 0.229 122 D C -0.041 176.415 176.300 0.260 0.000 1.119 122 D CA 0.865 54.973 54.000 0.179 0.000 0.850 122 D CB 0.275 41.158 40.800 0.138 0.000 1.169 122 D HN 0.496 nan 8.370 nan 0.000 0.489 123 Y N 2.807 123.215 120.300 0.180 0.000 2.624 123 Y HA 0.399 4.902 4.550 -0.078 0.000 0.260 123 Y C 0.183 176.195 175.900 0.186 0.000 1.090 123 Y CA 0.018 58.241 58.100 0.205 0.000 1.347 123 Y CB 0.610 39.232 38.460 0.270 0.000 1.349 123 Y HN 0.428 nan 8.280 nan 0.000 0.502 124 I N 0.742 121.503 120.570 0.318 0.000 2.752 124 I HA 0.667 4.790 4.170 -0.079 0.000 0.295 124 I C -1.827 174.584 176.117 0.490 0.000 1.219 124 I CA -0.959 60.475 61.300 0.224 0.000 1.030 124 I CB 2.063 40.044 38.000 -0.033 0.000 1.259 124 I HN 0.199 nan 8.210 nan 0.000 0.423 125 A N 6.091 129.225 122.820 0.523 0.000 2.486 125 A HA 0.668 4.941 4.320 -0.079 0.000 0.300 125 A C -1.778 176.142 177.584 0.560 0.000 1.048 125 A CA -0.530 51.847 52.037 0.566 0.000 0.696 125 A CB 1.635 20.853 19.000 0.363 0.000 1.278 125 A HN 0.620 nan 8.150 nan 0.000 0.405 126 L N 1.506 122.971 121.223 0.402 0.000 2.416 126 L HA 0.327 4.620 4.340 -0.079 0.000 0.272 126 L C 0.525 177.400 176.870 0.007 0.000 1.161 126 L CA 0.530 55.298 54.840 -0.121 0.000 0.845 126 L CB 0.237 42.140 42.059 -0.260 0.000 1.119 126 L HN 0.725 nan 8.230 nan 0.000 0.464 127 K N 2.668 123.017 120.400 -0.085 0.000 2.138 127 K HA 0.030 4.303 4.320 -0.079 0.000 0.251 127 K C 0.816 177.426 176.600 0.018 0.000 1.015 127 K CA -0.153 56.134 56.287 -0.001 0.000 0.917 127 K CB 0.609 33.099 32.500 -0.015 0.000 1.021 127 K HN 0.609 nan 8.250 nan 0.000 0.485 128 E N 1.467 121.700 120.200 0.055 0.000 2.130 128 E HA -0.245 4.058 4.350 -0.079 0.000 0.196 128 E C 1.110 177.756 176.600 0.076 0.000 0.998 128 E CA 2.120 58.570 56.400 0.083 0.000 0.806 128 E CB -0.038 29.706 29.700 0.072 0.000 0.738 128 E HN 0.633 nan 8.360 nan 0.000 0.459 129 D N -0.002 120.419 120.400 0.035 0.000 2.348 129 D HA -0.173 4.420 4.640 -0.079 0.000 0.216 129 D C 0.878 177.176 176.300 -0.003 0.000 0.970 129 D CA 0.564 54.580 54.000 0.027 0.000 0.889 129 D CB -0.309 40.495 40.800 0.007 0.000 0.912 129 D HN 0.418 nan 8.370 nan 0.000 0.524 130 L N -1.657 119.540 121.223 -0.043 0.000 4.040 130 L HA -0.292 4.001 4.340 -0.079 0.000 0.410 130 L C 1.139 177.903 176.870 -0.177 0.000 1.187 130 L CA 0.529 55.300 54.840 -0.115 0.000 0.956 130 L CB -1.707 40.321 42.059 -0.052 0.000 2.022 130 L HN 0.173 nan 8.230 nan 0.000 0.897 131 R N -0.713 119.684 120.500 -0.172 0.000 2.369 131 R HA 0.209 4.502 4.340 -0.079 0.000 0.210 131 R C 0.878 177.058 176.300 -0.201 0.000 0.881 131 R CA 0.851 56.864 56.100 -0.144 0.000 1.031 131 R CB 0.899 31.162 30.300 -0.063 0.000 1.184 131 R HN 0.548 nan 8.270 nan 0.000 0.581 132 S N -1.375 114.152 115.700 -0.289 0.000 2.776 132 S HA 0.540 4.963 4.470 -0.079 0.000 0.292 132 S C -1.635 172.722 174.600 -0.406 0.000 1.187 132 S CA -1.019 57.023 58.200 -0.263 0.000 0.834 132 S CB 1.255 64.430 63.200 -0.041 0.000 1.199 132 S HN 0.184 nan 8.310 nan 0.000 0.514 133 W N 0.137 121.470 121.300 0.055 0.000 2.844 133 W HA 0.604 5.216 4.660 -0.081 0.000 0.340 133 W C -0.705 175.831 176.519 0.027 0.000 1.093 133 W CA -0.545 56.840 57.345 0.067 0.000 1.212 133 W CB 2.210 31.709 29.460 0.066 0.000 1.422 133 W HN 0.575 nan 8.180 nan 0.000 0.515 134 T N 2.735 117.467 114.554 0.296 0.000 2.753 134 T HA 0.600 4.903 4.350 -0.079 0.000 0.297 134 T C -0.246 174.520 174.700 0.111 0.000 0.981 134 T CA -0.365 61.831 62.100 0.162 0.000 0.956 134 T CB 0.500 69.452 68.868 0.139 0.000 0.936 134 T HN 0.464 nan 8.240 nan 0.000 0.463 135 A N 2.321 125.144 122.820 0.004 0.000 2.271 135 A HA 0.755 5.028 4.320 -0.079 0.000 0.317 135 A C 1.256 178.777 177.584 -0.105 0.000 1.245 135 A CA -0.654 51.305 52.037 -0.131 0.000 0.857 135 A CB 0.643 19.503 19.000 -0.232 0.000 1.175 135 A HN 0.906 nan 8.150 nan 0.000 0.512 136 A N 2.287 125.041 122.820 -0.110 0.000 1.929 136 A HA 0.263 4.536 4.320 -0.079 0.000 0.216 136 A C 0.836 178.401 177.584 -0.032 0.000 1.176 136 A CA 1.834 53.851 52.037 -0.032 0.000 0.628 136 A CB -0.278 18.737 19.000 0.026 0.000 0.816 136 A HN 0.904 nan 8.150 nan 0.000 0.444 137 D N -4.102 116.252 120.400 -0.077 0.000 2.798 137 D HA 0.341 4.934 4.640 -0.079 0.000 0.308 137 D C 0.513 176.736 176.300 -0.129 0.000 1.187 137 D CA -0.643 53.330 54.000 -0.045 0.000 1.033 137 D CB -0.155 40.685 40.800 0.065 0.000 1.445 137 D HN -0.149 nan 8.370 nan 0.000 0.550 138 M N 0.007 119.538 119.600 -0.115 0.000 2.319 138 M HA 0.161 4.594 4.480 -0.079 0.000 0.265 138 M C 1.967 178.092 176.300 -0.292 0.000 1.068 138 M CA 1.344 56.539 55.300 -0.174 0.000 1.118 138 M CB -1.569 30.952 32.600 -0.131 0.000 1.395 138 M HN 0.659 nan 8.290 nan 0.000 0.435 139 A N 0.562 123.183 122.820 -0.331 0.000 1.858 139 A HA -0.037 4.236 4.320 -0.079 0.000 0.216 139 A C 2.441 179.748 177.584 -0.462 0.000 1.190 139 A CA 2.317 54.054 52.037 -0.499 0.000 0.617 139 A CB -1.064 17.669 19.000 -0.444 0.000 0.827 139 A HN 0.454 nan 8.150 nan 0.000 0.443 140 A N -1.200 121.291 122.820 -0.548 0.000 1.972 140 A HA -0.201 4.072 4.320 -0.079 0.000 0.219 140 A C 2.117 179.345 177.584 -0.593 0.000 1.169 140 A CA 2.109 53.602 52.037 -0.906 0.000 0.635 140 A CB -0.501 17.881 19.000 -1.029 0.000 0.810 140 A HN 0.595 nan 8.150 nan 0.000 0.446 141 Q N 0.065 119.597 119.800 -0.447 0.000 2.084 141 Q HA -0.151 4.142 4.340 -0.079 0.000 0.202 141 Q C 2.142 177.859 176.000 -0.471 0.000 0.978 141 Q CA 2.671 58.213 55.803 -0.435 0.000 0.844 141 Q CB -0.617 27.940 28.738 -0.301 0.000 0.898 141 Q HN 0.778 nan 8.270 nan 0.000 0.426 142 T N -3.357 110.975 114.554 -0.370 0.000 2.788 142 T HA -0.122 4.181 4.350 -0.079 0.000 0.268 142 T C 1.868 176.379 174.700 -0.315 0.000 1.044 142 T CA 1.621 63.561 62.100 -0.267 0.000 1.139 142 T CB -0.848 67.799 68.868 -0.368 0.000 0.867 142 T HN 0.210 nan 8.240 nan 0.000 0.454 143 T N 1.721 116.006 114.554 -0.448 0.000 2.746 143 T HA -0.045 4.257 4.350 -0.079 0.000 0.267 143 T C 1.873 176.051 174.700 -0.870 0.000 1.039 143 T CA 1.592 63.292 62.100 -0.667 0.000 1.142 143 T CB -0.324 68.098 68.868 -0.744 0.000 0.866 143 T HN 0.570 nan 8.240 nan 0.000 0.444 144 K N 0.377 120.338 120.400 -0.732 0.000 2.020 144 K HA -0.232 4.041 4.320 -0.079 0.000 0.212 144 K C 2.085 178.476 176.600 -0.349 0.000 1.050 144 K CA 1.880 57.810 56.287 -0.594 0.000 0.929 144 K CB -0.265 31.959 32.500 -0.460 0.000 0.714 144 K HN 0.556 nan 8.250 nan 0.000 0.443 145 H N -0.201 118.740 119.070 -0.216 0.000 2.319 145 H HA -0.122 4.387 4.556 -0.078 0.000 0.299 145 H C 2.202 177.471 175.328 -0.098 0.000 1.092 145 H CA 1.857 57.829 56.048 -0.126 0.000 1.302 145 H CB 0.056 29.746 29.762 -0.121 0.000 1.373 145 H HN 0.223 nan 8.280 nan 0.000 0.497 146 K N 0.211 120.600 120.400 -0.019 0.000 2.009 146 K HA -0.205 4.068 4.320 -0.079 0.000 0.210 146 K C 1.641 178.326 176.600 0.142 0.000 1.049 146 K CA 1.730 58.031 56.287 0.024 0.000 0.929 146 K CB -0.100 32.385 32.500 -0.025 0.000 0.714 146 K HN 0.293 nan 8.250 nan 0.000 0.440 147 W N 1.653 122.835 121.300 -0.197 0.000 2.402 147 W HA -0.047 4.565 4.660 -0.080 0.000 0.286 147 W C 1.898 178.362 176.519 -0.091 0.000 1.221 147 W CA 0.645 57.858 57.345 -0.220 0.000 1.257 147 W CB -0.639 28.489 29.460 -0.554 0.000 1.120 147 W HN 0.303 nan 8.180 nan 0.000 0.551 148 E N -0.088 120.193 120.200 0.136 0.000 2.047 148 E HA -0.142 4.161 4.350 -0.079 0.000 0.191 148 E C 2.342 178.856 176.600 -0.143 0.000 0.987 148 E CA 1.479 57.911 56.400 0.054 0.000 0.799 148 E CB -0.428 29.326 29.700 0.089 0.000 0.752 148 E HN 0.112 nan 8.360 nan 0.000 0.449 149 A N 1.100 123.890 122.820 -0.051 0.000 1.972 149 A HA -0.055 4.218 4.320 -0.079 0.000 0.219 149 A C 2.193 179.758 177.584 -0.032 0.000 1.169 149 A CA 1.601 53.603 52.037 -0.057 0.000 0.635 149 A CB -0.283 18.723 19.000 0.010 0.000 0.810 149 A HN 0.266 nan 8.150 nan 0.000 0.446 150 A N -2.391 120.436 122.820 0.011 0.000 2.308 150 A HA 0.280 4.553 4.320 -0.079 0.000 0.217 150 A C 0.587 178.254 177.584 0.138 0.000 1.216 150 A CA 0.333 52.420 52.037 0.083 0.000 0.864 150 A CB -0.482 18.553 19.000 0.059 0.000 0.902 150 A HN 0.593 nan 8.150 nan 0.000 0.499 151 H N -1.508 117.605 119.070 0.072 0.000 2.770 151 H HA -0.142 4.366 4.556 -0.079 0.000 0.309 151 H C 1.173 176.523 175.328 0.036 0.000 1.206 151 H CA 0.563 56.651 56.048 0.065 0.000 1.147 151 H CB -1.954 27.825 29.762 0.028 0.000 1.422 151 H HN 0.301 nan 8.280 nan 0.000 0.420 152 V N 0.030 120.004 119.914 0.101 0.000 2.343 152 V HA -0.275 3.798 4.120 -0.079 0.000 0.247 152 V C 2.668 178.805 176.094 0.072 0.000 1.051 152 V CA 2.120 64.408 62.300 -0.021 0.000 1.036 152 V CB -0.625 31.028 31.823 -0.284 0.000 0.654 152 V HN 0.706 nan 8.190 nan 0.000 0.451 153 A N -0.117 122.848 122.820 0.242 0.000 1.940 153 A HA -0.275 3.997 4.320 -0.079 0.000 0.219 153 A C 2.103 179.664 177.584 -0.039 0.000 1.176 153 A CA 2.142 54.188 52.037 0.016 0.000 0.631 153 A CB -0.500 18.429 19.000 -0.119 0.000 0.814 153 A HN 0.565 nan 8.150 nan 0.000 0.446 154 E N -0.028 120.191 120.200 0.031 0.000 2.077 154 E HA -0.192 4.111 4.350 -0.079 0.000 0.193 154 E C 2.264 178.849 176.600 -0.024 0.000 0.989 154 E CA 1.669 58.076 56.400 0.012 0.000 0.800 154 E CB -0.273 29.464 29.700 0.063 0.000 0.746 154 E HN 0.793 nan 8.360 nan 0.000 0.452 155 Q N -0.077 119.704 119.800 -0.032 0.000 2.079 155 Q HA -0.081 4.212 4.340 -0.079 0.000 0.200 155 Q C 2.295 178.253 176.000 -0.070 0.000 0.974 155 Q CA 0.972 56.738 55.803 -0.062 0.000 0.840 155 Q CB -0.150 28.526 28.738 -0.102 0.000 0.898 155 Q HN 0.266 nan 8.270 nan 0.000 0.430 156 L N 0.380 121.539 121.223 -0.106 0.000 2.017 156 L HA -0.198 4.095 4.340 -0.079 0.000 0.208 156 L C 2.728 179.583 176.870 -0.026 0.000 1.073 156 L CA 1.218 55.998 54.840 -0.099 0.000 0.745 156 L CB -0.354 41.593 42.059 -0.188 0.000 0.894 156 L HN 0.199 nan 8.230 nan 0.000 0.432 157 R N 0.106 120.563 120.500 -0.071 0.000 2.096 157 R HA -0.235 4.058 4.340 -0.079 0.000 0.240 157 R C 2.283 178.522 176.300 -0.102 0.000 1.139 157 R CA 1.673 57.717 56.100 -0.093 0.000 0.952 157 R CB -0.299 29.939 30.300 -0.104 0.000 0.854 157 R HN 0.377 nan 8.270 nan 0.000 0.436 158 A N 0.010 122.792 122.820 -0.062 0.000 1.908 158 A HA -0.239 4.034 4.320 -0.079 0.000 0.218 158 A C 2.031 179.602 177.584 -0.020 0.000 1.181 158 A CA 1.530 53.535 52.037 -0.053 0.000 0.627 158 A CB -0.908 18.076 19.000 -0.027 0.000 0.818 158 A HN 0.667 nan 8.150 nan 0.000 0.445 159 Y N 0.408 120.655 120.300 -0.089 0.000 2.163 159 Y HA -0.115 4.386 4.550 -0.081 0.000 0.288 159 Y C 1.906 177.790 175.900 -0.027 0.000 1.136 159 Y CA 1.890 59.956 58.100 -0.056 0.000 1.147 159 Y CB -0.348 38.058 38.460 -0.089 0.000 0.987 159 Y HN 0.187 nan 8.280 nan 0.000 0.509 160 L N 0.091 121.252 121.223 -0.104 0.000 2.141 160 L HA -0.165 4.128 4.340 -0.079 0.000 0.209 160 L C 2.070 178.823 176.870 -0.195 0.000 1.094 160 L CA 1.691 56.449 54.840 -0.136 0.000 0.763 160 L CB -0.400 41.690 42.059 0.052 0.000 0.908 160 L HN 0.293 nan 8.230 nan 0.000 0.437 161 E N -0.837 119.152 120.200 -0.353 0.000 2.447 161 E HA 0.021 4.323 4.350 -0.079 0.000 0.195 161 E C 1.662 178.104 176.600 -0.265 0.000 1.028 161 E CA 0.441 56.501 56.400 -0.567 0.000 0.876 161 E CB 0.337 29.613 29.700 -0.708 0.000 0.885 161 E HN 0.508 nan 8.360 nan 0.000 0.500 162 G N 0.235 108.922 108.800 -0.187 0.000 2.495 162 G HA2 -0.076 3.837 3.960 -0.079 0.000 0.219 162 G HA3 -0.076 3.837 3.960 -0.079 0.000 0.219 162 G C 1.361 176.225 174.900 -0.060 0.000 1.875 162 G CA 0.301 45.343 45.100 -0.097 0.000 0.757 162 G HN 0.018 nan 8.290 nan 0.000 0.682 163 T N 0.571 115.093 114.554 -0.053 0.000 2.665 163 T HA -0.248 4.055 4.350 -0.079 0.000 0.268 163 T C 2.300 177.011 174.700 0.019 0.000 1.035 163 T CA 1.672 63.816 62.100 0.075 0.000 1.151 163 T CB -0.640 68.286 68.868 0.097 0.000 0.862 163 T HN 0.362 nan 8.240 nan 0.000 0.438 164 c N 0.929 119.299 118.600 -0.383 0.000 2.413 164 c HA -0.073 4.450 4.570 -0.079 0.000 0.277 164 c C 2.789 176.872 174.090 -0.012 0.000 1.228 164 c CA 0.782 56.947 56.329 -0.273 0.000 1.731 164 c CB -1.234 40.998 42.510 -0.463 0.000 2.042 164 c HN 0.397 nan 8.230 nan 0.000 0.468 165 V N 0.930 120.837 119.914 -0.012 0.000 2.343 165 V HA -0.221 3.852 4.120 -0.079 0.000 0.247 165 V C 2.505 178.595 176.094 -0.007 0.000 1.051 165 V CA 2.468 64.788 62.300 0.034 0.000 1.036 165 V CB -0.898 30.982 31.823 0.095 0.000 0.654 165 V HN 0.698 nan 8.190 nan 0.000 0.451 166 E N -1.033 119.164 120.200 -0.005 0.000 2.058 166 E HA -0.279 4.024 4.350 -0.079 0.000 0.194 166 E C 2.040 178.496 176.600 -0.242 0.000 0.997 166 E CA 2.095 58.439 56.400 -0.093 0.000 0.801 166 E CB -0.223 29.441 29.700 -0.059 0.000 0.746 166 E HN 0.707 nan 8.360 nan 0.000 0.450 167 W N 0.461 121.624 121.300 -0.229 0.000 2.476 167 W HA -0.019 4.592 4.660 -0.081 0.000 0.281 167 W C 2.174 178.266 176.519 -0.712 0.000 1.230 167 W CA 0.281 57.344 57.345 -0.469 0.000 1.287 167 W CB -0.474 28.780 29.460 -0.343 0.000 1.108 167 W HN 0.219 nan 8.180 nan 0.000 0.567 168 L N 1.250 122.369 121.223 -0.172 0.000 2.012 168 L HA -0.169 4.123 4.340 -0.079 0.000 0.210 168 L C 2.303 178.966 176.870 -0.346 0.000 1.073 168 L CA 1.942 56.677 54.840 -0.174 0.000 0.748 168 L CB -0.818 41.193 42.059 -0.080 0.000 0.891 168 L HN -0.065 nan 8.230 nan 0.000 0.431 169 R N -0.835 119.477 120.500 -0.313 0.000 2.073 169 R HA -0.181 4.112 4.340 -0.079 0.000 0.234 169 R C 2.480 178.615 176.300 -0.275 0.000 1.134 169 R CA 1.669 57.589 56.100 -0.301 0.000 0.952 169 R CB -0.493 29.776 30.300 -0.052 0.000 0.850 169 R HN 0.405 nan 8.270 nan 0.000 0.433 170 R N 0.174 120.468 120.500 -0.344 0.000 2.083 170 R HA -0.200 4.093 4.340 -0.079 0.000 0.237 170 R C 1.950 178.117 176.300 -0.222 0.000 1.137 170 R CA 1.777 57.669 56.100 -0.346 0.000 0.951 170 R CB -0.283 29.660 30.300 -0.595 0.000 0.851 170 R HN 0.202 nan 8.270 nan 0.000 0.434 171 Y N 0.943 121.111 120.300 -0.220 0.000 2.128 171 Y HA -0.188 4.323 4.550 -0.066 0.000 0.284 171 Y C 2.275 177.799 175.900 -0.628 0.000 1.154 171 Y CA 0.945 58.826 58.100 -0.365 0.000 1.149 171 Y CB -0.824 37.407 38.460 -0.382 0.000 0.976 171 Y HN 0.064 nan 8.280 nan 0.000 0.505 172 L N -0.254 120.692 121.223 -0.462 0.000 2.079 172 L HA -0.235 4.058 4.340 -0.079 0.000 0.210 172 L C 2.270 178.950 176.870 -0.316 0.000 1.081 172 L CA 1.561 56.049 54.840 -0.587 0.000 0.752 172 L CB -0.497 40.937 42.059 -1.042 0.000 0.896 172 L HN 0.230 nan 8.230 nan 0.000 0.433 173 E N -0.160 119.947 120.200 -0.154 0.000 2.028 173 E HA -0.182 4.121 4.350 -0.079 0.000 0.191 173 E C 1.956 178.518 176.600 -0.064 0.000 0.988 173 E CA 1.238 57.631 56.400 -0.012 0.000 0.799 173 E CB -0.058 29.665 29.700 0.038 0.000 0.755 173 E HN 0.414 nan 8.360 nan 0.000 0.447 174 N N 0.035 118.687 118.700 -0.079 0.000 2.223 174 N HA -0.082 4.611 4.740 -0.079 0.000 0.185 174 N C 1.449 176.923 175.510 -0.061 0.000 1.016 174 N CA 1.313 54.357 53.050 -0.010 0.000 0.863 174 N CB -0.262 38.290 38.487 0.109 0.000 0.983 174 N HN 0.185 nan 8.380 nan 0.000 0.429 175 G N 0.720 109.303 108.800 -0.361 0.000 3.523 175 G HA2 -0.006 3.906 3.960 -0.079 0.000 0.270 175 G HA3 -0.006 3.906 3.960 -0.079 0.000 0.270 175 G C 1.214 175.900 174.900 -0.358 0.000 1.134 175 G CA -0.152 44.586 45.100 -0.604 0.000 0.825 175 G HN 0.397 nan 8.290 nan 0.000 0.534 176 K N 0.470 120.758 120.400 -0.185 0.000 2.113 176 K HA -0.124 4.148 4.320 -0.079 0.000 0.208 176 K C 1.582 178.156 176.600 -0.044 0.000 1.047 176 K CA 1.387 57.621 56.287 -0.089 0.000 0.928 176 K CB -0.035 32.459 32.500 -0.010 0.000 0.716 176 K HN 0.080 nan 8.250 nan 0.000 0.446 177 E N 0.692 120.876 120.200 -0.026 0.000 2.153 177 E HA -0.136 4.167 4.350 -0.079 0.000 0.194 177 E C 2.061 178.661 176.600 0.001 0.000 0.988 177 E CA 1.979 58.383 56.400 0.006 0.000 0.811 177 E CB -0.163 29.552 29.700 0.025 0.000 0.746 177 E HN 0.785 nan 8.360 nan 0.000 0.466 178 T N -2.117 112.421 114.554 -0.027 0.000 3.071 178 T HA 0.162 4.465 4.350 -0.079 0.000 0.239 178 T C 2.196 176.844 174.700 -0.087 0.000 0.997 178 T CA -0.211 61.859 62.100 -0.050 0.000 1.134 178 T CB -0.535 68.328 68.868 -0.008 0.000 0.928 178 T HN -0.009 nan 8.240 nan 0.000 0.453 179 L N 0.837 121.979 121.223 -0.135 0.000 2.127 179 L HA -0.010 4.283 4.340 -0.079 0.000 0.211 179 L C 2.454 179.357 176.870 0.056 0.000 1.089 179 L CA 1.426 56.206 54.840 -0.100 0.000 0.757 179 L CB -0.550 41.295 42.059 -0.357 0.000 0.899 179 L HN 0.378 nan 8.230 nan 0.000 0.434 180 Q N -0.773 119.053 119.800 0.043 0.000 2.198 180 Q HA 0.136 4.428 4.340 -0.079 0.000 0.209 180 Q C 0.313 176.407 176.000 0.157 0.000 0.848 180 Q CA -0.146 55.746 55.803 0.149 0.000 0.974 180 Q CB 0.722 29.541 28.738 0.135 0.000 1.115 180 Q HN 0.254 nan 8.270 nan 0.000 0.494 181 R N 1.388 121.969 120.500 0.134 0.000 2.460 181 R HA 0.279 4.572 4.340 -0.079 0.000 0.303 181 R C -0.617 175.814 176.300 0.219 0.000 0.968 181 R CA -0.075 56.106 56.100 0.135 0.000 0.889 181 R CB 1.100 31.446 30.300 0.077 0.000 1.123 181 R HN -0.005 nan 8.270 nan 0.000 0.455 182 T N 0.042 114.732 114.554 0.226 0.000 2.867 182 T HA 0.362 4.665 4.350 -0.079 0.000 0.282 182 T C -0.679 174.194 174.700 0.289 0.000 1.000 182 T CA -0.995 61.291 62.100 0.310 0.000 1.042 182 T CB 1.605 70.624 68.868 0.251 0.000 0.973 182 T HN 0.380 nan 8.240 nan 0.000 0.465 183 D N 1.957 122.584 120.400 0.377 0.000 2.381 183 D HA 0.546 5.139 4.640 -0.079 0.000 0.235 183 D C 0.007 176.467 176.300 0.265 0.000 1.068 183 D CA -0.271 53.899 54.000 0.284 0.000 0.832 183 D CB 1.436 42.399 40.800 0.271 0.000 1.101 183 D HN 0.902 nan 8.370 nan 0.000 0.515 184 A N 3.771 126.701 122.820 0.182 0.000 2.425 184 A HA 0.461 4.733 4.320 -0.079 0.000 0.249 184 A C -2.101 175.514 177.584 0.052 0.000 1.084 184 A CA -0.973 51.123 52.037 0.098 0.000 0.781 184 A CB -0.112 18.952 19.000 0.107 0.000 1.019 184 A HN 0.327 nan 8.150 nan 0.000 0.490 185 P HA 0.114 nan 4.420 nan 0.000 0.268 185 P C -0.868 176.498 177.300 0.109 0.000 1.204 185 P CA 0.179 63.320 63.100 0.068 0.000 0.768 185 P CB 0.392 31.998 31.700 -0.156 0.000 0.842 186 K N 1.888 122.395 120.400 0.178 0.000 2.262 186 K HA 0.322 4.595 4.320 -0.079 0.000 0.282 186 K C 0.490 177.217 176.600 0.213 0.000 1.066 186 K CA -0.334 56.049 56.287 0.160 0.000 0.901 186 K CB 0.503 33.090 32.500 0.145 0.000 1.089 186 K HN 0.483 nan 8.250 nan 0.000 0.476 187 T N 0.539 115.201 114.554 0.179 0.000 2.895 187 T HA 0.454 4.757 4.350 -0.079 0.000 0.283 187 T C -0.291 174.577 174.700 0.279 0.000 1.014 187 T CA -0.835 61.385 62.100 0.199 0.000 1.037 187 T CB 1.330 70.255 68.868 0.096 0.000 1.006 187 T HN 0.758 nan 8.240 nan 0.000 0.468 188 H N 1.095 120.279 119.070 0.190 0.000 2.918 188 H HA 0.610 5.118 4.556 -0.080 0.000 0.303 188 H C -1.940 173.567 175.328 0.299 0.000 1.380 188 H CA -1.363 54.797 56.048 0.186 0.000 1.134 188 H CB 1.720 31.553 29.762 0.118 0.000 1.842 188 H HN 0.761 nan 8.280 nan 0.000 0.533 189 M N 2.096 121.883 119.600 0.311 0.000 2.393 189 M HA 0.373 4.805 4.480 -0.079 0.000 0.299 189 M C -1.143 175.438 176.300 0.468 0.000 1.103 189 M CA -0.454 55.057 55.300 0.352 0.000 0.910 189 M CB 2.261 35.123 32.600 0.437 0.000 1.659 189 M HN 0.930 nan 8.290 nan 0.000 0.445 190 T N -0.396 114.338 114.554 0.301 0.000 2.932 190 T HA 0.545 4.848 4.350 -0.079 0.000 0.289 190 T C -1.020 173.515 174.700 -0.275 0.000 1.039 190 T CA -0.649 61.526 62.100 0.125 0.000 1.024 190 T CB 1.668 70.615 68.868 0.132 0.000 1.090 190 T HN 0.762 nan 8.240 nan 0.000 0.496 191 H N 0.770 119.435 119.070 -0.675 0.000 2.667 191 H HA 0.387 4.896 4.556 -0.079 0.000 0.353 191 H C -1.318 173.593 175.328 -0.696 0.000 1.072 191 H CA -0.499 55.027 56.048 -0.869 0.000 1.214 191 H CB 1.461 30.330 29.762 -1.488 0.000 1.600 191 H HN 0.746 nan 8.280 nan 0.000 0.527 192 H N 2.177 120.891 119.070 -0.592 0.000 2.679 192 H HA 0.399 4.907 4.556 -0.079 0.000 0.360 192 H C -0.739 174.338 175.328 -0.418 0.000 1.105 192 H CA -0.564 55.290 56.048 -0.324 0.000 1.196 192 H CB 2.086 31.708 29.762 -0.234 0.000 1.636 192 H HN 0.696 nan 8.280 nan 0.000 0.531 193 A N 2.585 125.375 122.820 -0.050 0.000 2.276 193 A HA 0.318 4.591 4.320 -0.079 0.000 0.300 193 A C 1.237 178.785 177.584 -0.060 0.000 1.235 193 A CA -0.343 51.658 52.037 -0.059 0.000 0.867 193 A CB 0.554 19.570 19.000 0.026 0.000 1.137 193 A HN 0.576 nan 8.150 nan 0.000 0.527 194 V N 2.437 122.296 119.914 -0.092 0.000 2.446 194 V HA 0.133 4.206 4.120 -0.079 0.000 0.244 194 V C 0.866 176.916 176.094 -0.073 0.000 1.039 194 V CA 2.398 64.651 62.300 -0.077 0.000 1.045 194 V CB -0.364 31.412 31.823 -0.079 0.000 0.681 194 V HN 1.251 nan 8.190 nan 0.000 0.459 195 S N -0.019 115.617 115.700 -0.107 0.000 2.973 195 S HA 0.333 4.755 4.470 -0.079 0.000 0.317 195 S C 0.423 174.856 174.600 -0.278 0.000 1.196 195 S CA 0.180 58.260 58.200 -0.199 0.000 0.894 195 S CB 0.849 63.901 63.200 -0.246 0.000 1.292 195 S HN 0.501 nan 8.310 nan 0.000 0.614 196 D N -0.260 119.859 120.400 -0.468 0.000 2.348 196 D HA -0.031 4.562 4.640 -0.079 0.000 0.216 196 D C 1.034 177.170 176.300 -0.273 0.000 0.970 196 D CA 1.377 55.180 54.000 -0.328 0.000 0.889 196 D CB -0.437 40.214 40.800 -0.248 0.000 0.912 196 D HN 0.740 nan 8.370 nan 0.000 0.524 197 H N -1.635 117.430 119.070 -0.009 0.000 2.615 197 H HA 0.361 4.870 4.556 -0.079 0.000 0.275 197 H C 0.289 175.600 175.328 -0.028 0.000 0.981 197 H CA -0.192 55.849 56.048 -0.013 0.000 1.252 197 H CB 0.090 29.844 29.762 -0.014 0.000 1.447 197 H HN 0.165 nan 8.280 nan 0.000 0.498 198 E N 1.015 121.244 120.200 0.047 0.000 2.212 198 E HA 0.683 4.986 4.350 -0.079 0.000 0.268 198 E C -1.333 175.210 176.600 -0.095 0.000 0.902 198 E CA -1.229 55.167 56.400 -0.007 0.000 0.779 198 E CB 1.797 31.513 29.700 0.027 0.000 1.172 198 E HN 0.353 nan 8.360 nan 0.000 0.409 199 A N 2.500 125.217 122.820 -0.172 0.000 2.475 199 A HA 0.599 4.872 4.320 -0.079 0.000 0.301 199 A C -0.941 176.406 177.584 -0.394 0.000 1.059 199 A CA -0.665 51.182 52.037 -0.316 0.000 0.710 199 A CB 2.043 20.837 19.000 -0.343 0.000 1.288 199 A HN 0.520 nan 8.150 nan 0.000 0.408 200 T N 2.315 116.597 114.554 -0.453 0.000 2.771 200 T HA 0.561 4.864 4.350 -0.079 0.000 0.281 200 T C -0.436 173.973 174.700 -0.485 0.000 0.982 200 T CA -0.059 61.805 62.100 -0.393 0.000 0.978 200 T CB 0.380 69.105 68.868 -0.239 0.000 0.930 200 T HN 0.430 nan 8.240 nan 0.000 0.447 201 L N 3.474 124.421 121.223 -0.461 0.000 2.307 201 L HA 0.625 4.918 4.340 -0.079 0.000 0.284 201 L C 0.347 177.177 176.870 -0.068 0.000 1.023 201 L CA -0.775 53.867 54.840 -0.331 0.000 0.810 201 L CB 1.457 43.280 42.059 -0.393 0.000 1.231 201 L HN 0.408 nan 8.230 nan 0.000 0.423 202 R N 2.683 123.216 120.500 0.055 0.000 2.439 202 R HA 0.459 4.752 4.340 -0.079 0.000 0.310 202 R C -1.391 175.009 176.300 0.166 0.000 0.955 202 R CA -0.464 55.676 56.100 0.067 0.000 0.853 202 R CB 1.663 31.817 30.300 -0.243 0.000 1.171 202 R HN 0.726 nan 8.270 nan 0.000 0.449 203 c N 6.466 125.172 118.600 0.176 0.000 2.273 203 c HA 0.565 5.087 4.570 -0.079 0.000 0.328 203 c C -0.969 173.084 174.090 -0.062 0.000 1.275 203 c CA -0.619 55.722 56.329 0.021 0.000 1.704 203 c CB -0.551 41.791 42.510 -0.280 0.000 2.326 203 c HN 0.892 nan 8.230 nan 0.000 0.517 204 W N 4.319 125.559 121.300 -0.100 0.000 2.520 204 W HA 0.623 5.233 4.660 -0.083 0.000 0.323 204 W C -0.017 176.525 176.519 0.038 0.000 1.062 204 W CA -0.337 56.988 57.345 -0.033 0.000 1.215 204 W CB 1.571 30.848 29.460 -0.306 0.000 1.340 204 W HN 0.927 nan 8.180 nan 0.000 0.516 205 A N 4.561 127.619 122.820 0.397 0.000 2.335 205 A HA 0.881 5.154 4.320 -0.079 0.000 0.304 205 A C -1.393 176.556 177.584 0.609 0.000 1.118 205 A CA -0.563 51.695 52.037 0.370 0.000 0.757 205 A CB 0.589 19.658 19.000 0.114 0.000 1.188 205 A HN 0.679 nan 8.150 nan 0.000 0.460 206 L N 1.037 122.568 121.223 0.514 0.000 2.333 206 L HA 0.595 4.888 4.340 -0.079 0.000 0.263 206 L C 0.627 177.677 176.870 0.300 0.000 1.014 206 L CA -0.851 54.222 54.840 0.389 0.000 0.820 206 L CB 2.071 44.305 42.059 0.292 0.000 1.352 206 L HN 0.858 nan 8.230 nan 0.000 0.421 207 S N 0.444 116.205 115.700 0.101 0.000 3.635 207 S HA -0.202 4.221 4.470 -0.079 0.000 0.328 207 S C -0.348 174.331 174.600 0.132 0.000 1.135 207 S CA 0.962 59.201 58.200 0.064 0.000 0.942 207 S CB -1.977 61.278 63.200 0.091 0.000 0.930 207 S HN 0.563 nan 8.310 nan 0.000 0.512 208 F N -0.877 119.150 119.950 0.128 0.000 2.483 208 F HA 0.875 5.361 4.527 -0.068 0.000 0.329 208 F C -0.440 175.563 175.800 0.339 0.000 1.064 208 F CA -1.594 56.456 58.000 0.083 0.000 0.986 208 F CB 0.807 39.663 39.000 -0.240 0.000 1.218 208 F HN 0.085 nan 8.300 nan 0.000 0.484 209 Y N 2.148 122.728 120.300 0.467 0.000 2.436 209 Y HA 0.497 4.994 4.550 -0.089 0.000 0.327 209 Y C -3.032 173.172 175.900 0.507 0.000 1.138 209 Y CA -2.292 56.096 58.100 0.479 0.000 1.042 209 Y CB 2.278 40.936 38.460 0.331 0.000 1.302 209 Y HN 0.471 nan 8.280 nan 0.000 0.439 210 P HA 0.280 nan 4.420 nan 0.000 0.277 210 P C -0.043 177.203 177.300 -0.090 0.000 1.276 210 P CA 0.405 63.130 63.100 -0.625 0.000 0.788 210 P CB 0.817 32.201 31.700 -0.526 0.000 1.114 211 A N -0.780 121.748 122.820 -0.485 0.000 1.972 211 A HA -0.163 4.110 4.320 -0.079 0.000 0.219 211 A C 1.074 178.629 177.584 -0.050 0.000 1.169 211 A CA 0.994 52.697 52.037 -0.557 0.000 0.635 211 A CB -1.291 16.980 19.000 -1.215 0.000 0.810 211 A HN 0.671 nan 8.150 nan 0.000 0.446 212 E N -0.288 119.840 120.200 -0.119 0.000 2.480 212 E HA 0.313 4.616 4.350 -0.079 0.000 0.258 212 E C -0.680 175.903 176.600 -0.029 0.000 0.984 212 E CA 0.185 56.527 56.400 -0.096 0.000 0.930 212 E CB 0.070 29.675 29.700 -0.158 0.000 0.936 212 E HN 0.452 nan 8.360 nan 0.000 0.466 213 I N 3.038 123.571 120.570 -0.062 0.000 2.882 213 I HA 0.228 4.350 4.170 -0.079 0.000 0.298 213 I C -1.452 174.596 176.117 -0.115 0.000 1.462 213 I CA -0.410 60.820 61.300 -0.117 0.000 1.000 213 I CB 2.477 40.252 38.000 -0.375 0.000 1.340 213 I HN 0.457 nan 8.210 nan 0.000 0.462 214 T N 6.859 121.345 114.554 -0.114 0.000 2.812 214 T HA 0.606 4.909 4.350 -0.079 0.000 0.282 214 T C -0.808 173.829 174.700 -0.104 0.000 0.990 214 T CA -0.439 61.605 62.100 -0.093 0.000 0.960 214 T CB 1.151 69.978 68.868 -0.069 0.000 0.948 214 T HN 0.277 nan 8.240 nan 0.000 0.438 215 L N 3.874 125.034 121.223 -0.105 0.000 2.356 215 L HA 0.735 5.028 4.340 -0.079 0.000 0.277 215 L C 0.269 177.073 176.870 -0.109 0.000 0.996 215 L CA -0.808 53.954 54.840 -0.129 0.000 0.822 215 L CB 1.940 43.911 42.059 -0.147 0.000 1.256 215 L HN 0.784 nan 8.230 nan 0.000 0.413 216 T N -2.406 112.077 114.554 -0.118 0.000 2.896 216 T HA 0.583 4.886 4.350 -0.079 0.000 0.297 216 T C -1.272 173.392 174.700 -0.060 0.000 1.108 216 T CA -0.777 61.302 62.100 -0.036 0.000 1.004 216 T CB 1.544 70.420 68.868 0.014 0.000 1.159 216 T HN 0.370 nan 8.240 nan 0.000 0.499 217 W N 0.725 122.110 121.300 0.143 0.000 2.551 217 W HA 0.619 5.232 4.660 -0.078 0.000 0.330 217 W C 0.211 176.843 176.519 0.189 0.000 1.063 217 W CA -0.611 56.855 57.345 0.201 0.000 1.222 217 W CB 1.767 31.331 29.460 0.173 0.000 1.349 217 W HN 0.638 nan 8.180 nan 0.000 0.536 218 Q N 2.418 122.545 119.800 0.545 0.000 2.377 218 Q HA 0.499 4.792 4.340 -0.079 0.000 0.271 218 Q C -0.576 175.577 176.000 0.254 0.000 1.077 218 Q CA -1.285 54.706 55.803 0.314 0.000 0.820 218 Q CB 2.737 31.602 28.738 0.212 0.000 1.347 218 Q HN 0.192 nan 8.270 nan 0.000 0.444 219 R N 1.973 122.502 120.500 0.048 0.000 2.393 219 R HA 0.130 4.423 4.340 -0.079 0.000 0.315 219 R C -1.049 175.158 176.300 -0.156 0.000 0.952 219 R CA -0.063 55.885 56.100 -0.252 0.000 0.842 219 R CB 0.632 30.734 30.300 -0.330 0.000 1.163 219 R HN 0.749 nan 8.270 nan 0.000 0.450 220 D N 3.302 123.605 120.400 -0.161 0.000 2.811 220 D HA -0.209 4.383 4.640 -0.079 0.000 0.231 220 D C 0.726 177.013 176.300 -0.022 0.000 1.157 220 D CA 1.890 55.845 54.000 -0.075 0.000 0.716 220 D CB -0.850 39.901 40.800 -0.083 0.000 1.077 220 D HN 1.051 nan 8.370 nan 0.000 0.428 221 G N -1.209 107.598 108.800 0.011 0.000 2.175 221 G HA2 -0.278 3.635 3.960 -0.079 0.000 0.244 221 G HA3 -0.278 3.635 3.960 -0.079 0.000 0.244 221 G C -0.024 174.874 174.900 -0.003 0.000 0.982 221 G CA 0.327 45.440 45.100 0.021 0.000 0.641 221 G HN 0.372 nan 8.290 nan 0.000 0.527 222 E N 0.984 121.182 120.200 -0.003 0.000 2.256 222 E HA 0.397 4.700 4.350 -0.079 0.000 0.267 222 E C -0.860 175.750 176.600 0.017 0.000 0.892 222 E CA -0.843 55.554 56.400 -0.006 0.000 0.775 222 E CB 1.240 30.936 29.700 -0.006 0.000 1.207 222 E HN 0.199 nan 8.360 nan 0.000 0.420 223 D N 1.856 122.261 120.400 0.009 0.000 2.488 223 D HA -0.018 4.575 4.640 -0.079 0.000 0.238 223 D C 0.102 176.448 176.300 0.077 0.000 1.138 223 D CA 0.732 54.756 54.000 0.041 0.000 0.873 223 D CB 0.513 41.322 40.800 0.015 0.000 1.183 223 D HN 0.244 nan 8.370 nan 0.000 0.458 224 Q N 0.733 120.617 119.800 0.140 0.000 2.310 224 Q HA 0.360 4.653 4.340 -0.079 0.000 0.270 224 Q C -0.063 176.028 176.000 0.152 0.000 1.025 224 Q CA -0.540 55.351 55.803 0.147 0.000 0.772 224 Q CB 1.225 30.083 28.738 0.200 0.000 1.253 224 Q HN 0.425 nan 8.270 nan 0.000 0.450 225 T N 0.142 114.755 114.554 0.097 0.000 3.038 225 T HA 0.156 4.459 4.350 -0.079 0.000 0.244 225 T C 0.474 175.208 174.700 0.057 0.000 1.016 225 T CA -0.061 62.088 62.100 0.082 0.000 1.098 225 T CB 0.114 69.014 68.868 0.053 0.000 0.954 225 T HN 0.557 nan 8.240 nan 0.000 0.469 226 Q N 1.883 121.709 119.800 0.043 0.000 2.349 226 Q HA 0.057 4.350 4.340 -0.079 0.000 0.287 226 Q C -0.272 175.730 176.000 0.004 0.000 1.044 226 Q CA 0.447 56.263 55.803 0.022 0.000 0.918 226 Q CB 0.198 28.948 28.738 0.020 0.000 1.242 226 Q HN 0.361 nan 8.270 nan 0.000 0.405 227 D N 0.543 120.934 120.400 -0.014 0.000 2.945 227 D HA -0.142 4.451 4.640 -0.079 0.000 0.225 227 D C -0.234 176.026 176.300 -0.067 0.000 1.158 227 D CA 1.565 55.535 54.000 -0.049 0.000 0.805 227 D CB -1.409 39.347 40.800 -0.075 0.000 1.098 227 D HN 0.711 nan 8.370 nan 0.000 0.426 228 T N -2.499 112.046 114.554 -0.014 0.000 2.912 228 T HA 0.635 4.938 4.350 -0.079 0.000 0.288 228 T C -0.429 174.308 174.700 0.061 0.000 1.030 228 T CA -0.774 61.341 62.100 0.026 0.000 1.020 228 T CB 3.457 72.395 68.868 0.117 0.000 1.056 228 T HN 0.108 nan 8.240 nan 0.000 0.480 229 E N 1.244 121.516 120.200 0.119 0.000 2.263 229 E HA 0.518 4.821 4.350 -0.079 0.000 0.268 229 E C -1.998 174.658 176.600 0.093 0.000 0.884 229 E CA -0.927 55.539 56.400 0.109 0.000 0.766 229 E CB 1.803 31.602 29.700 0.166 0.000 1.196 229 E HN 0.616 nan 8.360 nan 0.000 0.416 230 L N 6.244 127.429 121.223 -0.064 0.000 2.343 230 L HA 0.383 4.676 4.340 -0.079 0.000 0.278 230 L C -0.864 175.780 176.870 -0.377 0.000 0.996 230 L CA -0.723 54.004 54.840 -0.188 0.000 0.831 230 L CB 1.437 43.445 42.059 -0.084 0.000 1.232 230 L HN 0.381 nan 8.230 nan 0.000 0.413 231 V N 1.590 121.058 119.914 -0.743 0.000 3.003 231 V HA 0.419 4.492 4.120 -0.079 0.000 0.305 231 V C 0.425 176.283 176.094 -0.393 0.000 1.078 231 V CA -0.754 61.135 62.300 -0.686 0.000 1.083 231 V CB 1.043 32.214 31.823 -1.087 0.000 1.039 231 V HN 0.929 nan 8.190 nan 0.000 0.481 232 E N 1.568 121.612 120.200 -0.259 0.000 2.414 232 E HA 0.087 4.390 4.350 -0.079 0.000 0.263 232 E C -0.111 176.422 176.600 -0.113 0.000 1.000 232 E CA -0.327 55.984 56.400 -0.149 0.000 0.914 232 E CB 0.569 30.208 29.700 -0.102 0.000 0.948 232 E HN 0.882 nan 8.360 nan 0.000 0.444 233 T N 5.264 119.793 114.554 -0.042 0.000 2.902 233 T HA 0.072 4.375 4.350 -0.079 0.000 0.301 233 T C 0.092 174.849 174.700 0.094 0.000 1.012 233 T CA 0.176 62.312 62.100 0.061 0.000 1.151 233 T CB 0.124 69.046 68.868 0.089 0.000 0.946 233 T HN 0.465 nan 8.240 nan 0.000 0.542 234 R N 3.097 123.688 120.500 0.151 0.000 2.686 234 R HA 0.536 4.829 4.340 -0.079 0.000 0.283 234 R C -3.297 173.094 176.300 0.151 0.000 0.978 234 R CA -2.478 53.702 56.100 0.133 0.000 0.897 234 R CB 1.510 31.851 30.300 0.069 0.000 1.192 234 R HN 0.270 nan 8.270 nan 0.000 0.457 235 P HA 0.068 nan 4.420 nan 0.000 0.276 235 P C 0.110 177.297 177.300 -0.189 0.000 1.235 235 P CA -0.043 62.908 63.100 -0.247 0.000 0.772 235 P CB 1.582 33.175 31.700 -0.178 0.000 0.871 236 A N 3.500 126.157 122.820 -0.271 0.000 1.968 236 A HA 0.209 4.482 4.320 -0.079 0.000 0.217 236 A C 1.721 179.232 177.584 -0.121 0.000 1.169 236 A CA 1.669 53.619 52.037 -0.145 0.000 0.638 236 A CB -1.273 17.640 19.000 -0.145 0.000 0.812 236 A HN 0.692 nan 8.150 nan 0.000 0.446 237 G N -0.388 108.312 108.800 -0.167 0.000 2.201 237 G HA2 -0.235 3.678 3.960 -0.079 0.000 0.212 237 G HA3 -0.235 3.678 3.960 -0.079 0.000 0.212 237 G C 0.320 175.158 174.900 -0.104 0.000 0.994 237 G CA 0.796 45.828 45.100 -0.114 0.000 0.644 237 G HN 0.829 nan 8.290 nan 0.000 0.508 238 D N -0.084 120.244 120.400 -0.119 0.000 2.402 238 D HA 0.447 5.039 4.640 -0.079 0.000 0.216 238 D C 1.667 177.910 176.300 -0.095 0.000 1.128 238 D CA 0.540 54.487 54.000 -0.088 0.000 0.833 238 D CB -0.224 40.537 40.800 -0.065 0.000 0.971 238 D HN 1.557 nan 8.370 nan 0.000 0.503 239 G N 0.125 108.840 108.800 -0.143 0.000 2.213 239 G HA2 -0.259 3.654 3.960 -0.079 0.000 0.236 239 G HA3 -0.259 3.654 3.960 -0.079 0.000 0.236 239 G C 0.548 175.365 174.900 -0.139 0.000 0.991 239 G CA 0.379 45.416 45.100 -0.105 0.000 0.629 239 G HN 0.803 nan 8.290 nan 0.000 0.517 240 T N -1.392 113.023 114.554 -0.231 0.000 2.910 240 T HA 0.807 5.110 4.350 -0.079 0.000 0.279 240 T C -0.135 174.167 174.700 -0.663 0.000 0.989 240 T CA -0.680 61.300 62.100 -0.201 0.000 0.968 240 T CB 2.071 70.897 68.868 -0.069 0.000 1.135 240 T HN 0.423 nan 8.240 nan 0.000 0.562 241 F N -0.418 119.271 119.950 -0.435 0.000 2.611 241 F HA 0.625 5.109 4.527 -0.072 0.000 0.324 241 F C 0.348 175.575 175.800 -0.955 0.000 1.061 241 F CA -0.968 56.641 58.000 -0.652 0.000 0.954 241 F CB 2.396 40.995 39.000 -0.669 0.000 1.301 241 F HN 0.575 nan 8.300 nan 0.000 0.482 242 Q N 1.001 120.657 119.800 -0.241 0.000 2.421 242 Q HA 0.654 4.947 4.340 -0.079 0.000 0.280 242 Q C -1.447 174.745 176.000 0.321 0.000 1.085 242 Q CA -1.290 54.580 55.803 0.112 0.000 0.807 242 Q CB 3.845 32.710 28.738 0.212 0.000 1.405 242 Q HN 0.539 nan 8.270 nan 0.000 0.419 243 K N 1.242 121.897 120.400 0.424 0.000 2.587 243 K HA 0.475 4.748 4.320 -0.079 0.000 0.276 243 K C -2.004 174.644 176.600 0.080 0.000 0.956 243 K CA -0.609 55.774 56.287 0.160 0.000 0.857 243 K CB 1.887 34.496 32.500 0.181 0.000 1.431 243 K HN 0.749 nan 8.250 nan 0.000 0.420 244 W N 1.310 122.481 121.300 -0.215 0.000 3.062 244 W HA 0.728 5.340 4.660 -0.079 0.000 0.336 244 W C -1.909 174.466 176.519 -0.240 0.000 1.224 244 W CA -0.968 56.132 57.345 -0.410 0.000 1.159 244 W CB 0.868 29.703 29.460 -1.042 0.000 1.454 244 W HN 0.319 nan 8.180 nan 0.000 0.569 245 V N 1.606 121.695 119.914 0.291 0.000 2.760 245 V HA 0.841 4.914 4.120 -0.079 0.000 0.309 245 V C -0.961 175.520 176.094 0.645 0.000 1.077 245 V CA -0.448 62.075 62.300 0.372 0.000 0.910 245 V CB 1.415 33.335 31.823 0.161 0.000 1.008 245 V HN 1.006 nan 8.190 nan 0.000 0.424 246 A N 4.805 127.995 122.820 0.617 0.000 2.380 246 A HA 0.947 5.220 4.320 -0.079 0.000 0.315 246 A C -1.253 176.349 177.584 0.030 0.000 1.101 246 A CA -0.531 51.711 52.037 0.341 0.000 0.771 246 A CB 2.120 21.192 19.000 0.119 0.000 1.287 246 A HN 1.575 nan 8.150 nan 0.000 0.436 247 V N 1.872 121.516 119.914 -0.450 0.000 2.789 247 V HA 0.614 4.687 4.120 -0.079 0.000 0.311 247 V C -1.055 174.700 176.094 -0.565 0.000 1.073 247 V CA -0.487 61.413 62.300 -0.667 0.000 0.921 247 V CB 2.108 33.153 31.823 -1.297 0.000 1.009 247 V HN 0.805 nan 8.190 nan 0.000 0.426 248 V N 6.892 126.561 119.914 -0.410 0.000 2.407 248 V HA 0.651 4.724 4.120 -0.079 0.000 0.278 248 V C -0.014 175.840 176.094 -0.400 0.000 1.037 248 V CA 0.085 62.178 62.300 -0.345 0.000 0.900 248 V CB 1.439 33.139 31.823 -0.205 0.000 0.983 248 V HN 0.953 nan 8.190 nan 0.000 0.459 249 V N 3.590 123.259 119.914 -0.408 0.000 3.078 249 V HA 0.761 4.834 4.120 -0.079 0.000 0.311 249 V C -2.966 173.026 176.094 -0.169 0.000 1.138 249 V CA -2.940 59.130 62.300 -0.383 0.000 1.007 249 V CB 2.302 33.704 31.823 -0.701 0.000 1.045 249 V HN 0.639 nan 8.190 nan 0.000 0.432 250 P HA 0.274 nan 4.420 nan 0.000 0.271 250 P C -0.146 177.167 177.300 0.022 0.000 1.220 250 P CA 0.319 63.424 63.100 0.008 0.000 0.768 250 P CB 0.515 32.244 31.700 0.048 0.000 0.848 251 S N 2.543 118.261 115.700 0.030 0.000 2.563 251 S HA 0.295 4.718 4.470 -0.079 0.000 0.294 251 S C 1.624 176.269 174.600 0.075 0.000 1.279 251 S CA 1.005 59.238 58.200 0.054 0.000 1.069 251 S CB -0.475 62.755 63.200 0.049 0.000 0.828 251 S HN 0.921 nan 8.310 nan 0.000 0.497 252 G N 2.260 111.119 108.800 0.098 0.000 2.194 252 G HA2 -0.199 3.714 3.960 -0.079 0.000 0.236 252 G HA3 -0.199 3.714 3.960 -0.079 0.000 0.236 252 G C 0.456 175.427 174.900 0.119 0.000 0.987 252 G CA -0.109 45.051 45.100 0.100 0.000 0.635 252 G HN 0.581 nan 8.290 nan 0.000 0.520 253 Q N -0.062 119.821 119.800 0.138 0.000 2.179 253 Q HA 0.298 4.591 4.340 -0.079 0.000 0.213 253 Q C 1.706 177.877 176.000 0.284 0.000 0.833 253 Q CA 0.458 56.372 55.803 0.185 0.000 0.990 253 Q CB 0.540 29.395 28.738 0.196 0.000 1.132 253 Q HN 0.630 nan 8.270 nan 0.000 0.493 254 E N 1.545 121.891 120.200 0.245 0.000 2.187 254 E HA -0.248 4.055 4.350 -0.079 0.000 0.199 254 E C 1.885 178.714 176.600 0.382 0.000 1.004 254 E CA 1.582 58.157 56.400 0.292 0.000 0.813 254 E CB -0.038 29.845 29.700 0.304 0.000 0.736 254 E HN 0.463 nan 8.360 nan 0.000 0.468 255 Q N 0.596 120.567 119.800 0.285 0.000 2.291 255 Q HA -0.132 4.161 4.340 -0.079 0.000 0.205 255 Q C 1.574 177.675 176.000 0.169 0.000 0.970 255 Q CA 1.065 56.998 55.803 0.218 0.000 0.876 255 Q CB -0.129 28.695 28.738 0.144 0.000 0.935 255 Q HN 0.261 nan 8.270 nan 0.000 0.455 256 R N -0.451 120.126 120.500 0.129 0.000 2.280 256 R HA 0.041 4.334 4.340 -0.079 0.000 0.207 256 R C -0.136 176.041 176.300 -0.205 0.000 1.043 256 R CA 0.463 56.499 56.100 -0.106 0.000 1.006 256 R CB 0.103 30.206 30.300 -0.328 0.000 0.885 256 R HN 0.260 nan 8.270 nan 0.000 0.467 257 Y N 0.238 120.634 120.300 0.160 0.000 2.341 257 Y HA 0.227 4.730 4.550 -0.079 0.000 0.337 257 Y C 0.371 176.502 175.900 0.386 0.000 1.014 257 Y CA -0.783 57.462 58.100 0.243 0.000 1.111 257 Y CB 1.931 40.443 38.460 0.086 0.000 1.194 257 Y HN -0.131 nan 8.280 nan 0.000 0.462 258 T N -0.652 114.241 114.554 0.565 0.000 2.876 258 T HA 0.462 4.765 4.350 -0.079 0.000 0.289 258 T C -0.931 173.851 174.700 0.137 0.000 1.014 258 T CA -0.840 61.447 62.100 0.312 0.000 0.986 258 T CB 1.178 70.105 68.868 0.098 0.000 1.021 258 T HN 0.759 nan 8.240 nan 0.000 0.458 259 c N 3.327 121.711 118.600 -0.360 0.000 2.350 259 c HA 0.742 5.265 4.570 -0.079 0.000 0.348 259 c C -0.766 172.948 174.090 -0.626 0.000 1.260 259 c CA -0.200 55.690 56.329 -0.732 0.000 1.966 259 c CB -1.009 40.900 42.510 -1.002 0.000 2.380 259 c HN 1.041 nan 8.230 nan 0.000 0.535 260 H N 2.701 121.618 119.070 -0.254 0.000 2.529 260 H HA 0.602 5.111 4.556 -0.079 0.000 0.348 260 H C -0.656 174.584 175.328 -0.147 0.000 1.079 260 H CA -0.438 55.526 56.048 -0.139 0.000 1.198 260 H CB 1.590 31.304 29.762 -0.081 0.000 1.521 260 H HN 0.476 nan 8.280 nan 0.000 0.514 261 V N 3.693 123.592 119.914 -0.026 0.000 2.409 261 V HA 0.301 4.374 4.120 -0.079 0.000 0.291 261 V C -0.341 175.737 176.094 -0.028 0.000 1.020 261 V CA -0.816 61.446 62.300 -0.063 0.000 0.848 261 V CB 1.425 33.194 31.823 -0.089 0.000 0.990 261 V HN 0.749 nan 8.190 nan 0.000 0.430 262 Q N 3.949 123.727 119.800 -0.038 0.000 2.293 262 Q HA 0.611 4.904 4.340 -0.079 0.000 0.261 262 Q C -0.930 175.072 176.000 0.003 0.000 0.960 262 Q CA -0.508 55.284 55.803 -0.019 0.000 0.882 262 Q CB 2.244 30.960 28.738 -0.035 0.000 1.275 262 Q HN 0.817 nan 8.270 nan 0.000 0.445 263 H N 1.146 120.158 119.070 -0.097 0.000 3.094 263 H HA 0.019 4.526 4.556 -0.081 0.000 0.346 263 H C -0.001 175.300 175.328 -0.045 0.000 1.238 263 H CA -0.179 55.807 56.048 -0.104 0.000 1.209 263 H CB 1.648 31.324 29.762 -0.143 0.000 1.911 263 H HN 0.905 nan 8.280 nan 0.000 0.540 264 E N 1.717 121.600 120.200 -0.527 0.000 2.265 264 E HA -0.079 4.224 4.350 -0.079 0.000 0.196 264 E C 1.308 177.885 176.600 -0.039 0.000 0.996 264 E CA 1.082 57.331 56.400 -0.251 0.000 0.832 264 E CB -0.042 29.498 29.700 -0.267 0.000 0.756 264 E HN 0.638 nan 8.360 nan 0.000 0.491 265 G N 1.203 110.104 108.800 0.168 0.000 2.920 265 G HA2 0.139 4.052 3.960 -0.079 0.000 0.208 265 G HA3 0.139 4.052 3.960 -0.079 0.000 0.208 265 G C 0.434 175.444 174.900 0.184 0.000 1.159 265 G CA -0.198 45.062 45.100 0.267 0.000 0.784 265 G HN 0.053 nan 8.290 nan 0.000 0.535 266 L N 0.420 121.730 121.223 0.145 0.000 2.319 266 L HA 0.331 4.623 4.340 -0.079 0.000 0.281 266 L C -1.651 175.250 176.870 0.052 0.000 1.005 266 L CA -1.916 52.977 54.840 0.088 0.000 0.828 266 L CB 2.566 44.672 42.059 0.079 0.000 1.227 266 L HN -0.137 nan 8.230 nan 0.000 0.415 267 P HA -0.122 nan 4.420 nan 0.000 0.217 267 P C -0.657 176.656 177.300 0.022 0.000 1.150 267 P CA 1.174 64.291 63.100 0.028 0.000 0.832 267 P CB 0.132 31.849 31.700 0.028 0.000 0.787 268 K N -0.404 120.011 120.400 0.026 0.000 2.221 268 K HA 0.488 4.761 4.320 -0.079 0.000 0.258 268 K C -2.694 173.921 176.600 0.026 0.000 0.944 268 K CA -2.807 53.494 56.287 0.023 0.000 0.823 268 K CB -0.459 32.055 32.500 0.023 0.000 1.113 268 K HN -0.130 nan 8.250 nan 0.000 0.431 269 P HA 0.026 nan 4.420 nan 0.000 0.269 269 P C -0.958 176.361 177.300 0.032 0.000 1.209 269 P CA -0.572 62.545 63.100 0.029 0.000 0.776 269 P CB 0.547 32.267 31.700 0.035 0.000 0.876 270 L N 1.858 123.091 121.223 0.017 0.000 2.334 270 L HA 0.653 4.945 4.340 -0.079 0.000 0.272 270 L C -0.535 176.305 176.870 -0.051 0.000 1.020 270 L CA 0.090 54.927 54.840 -0.005 0.000 0.812 270 L CB 1.803 43.857 42.059 -0.008 0.000 1.264 270 L HN 0.281 nan 8.230 nan 0.000 0.439 271 T N 4.819 119.325 114.554 -0.080 0.000 2.841 271 T HA 0.752 5.055 4.350 -0.079 0.000 0.283 271 T C -0.821 173.796 174.700 -0.139 0.000 1.000 271 T CA -0.276 61.701 62.100 -0.205 0.000 0.977 271 T CB 1.302 70.069 68.868 -0.168 0.000 0.979 271 T HN 0.426 nan 8.240 nan 0.000 0.446 272 L N 2.597 123.714 121.223 -0.176 0.000 2.354 272 L HA 0.751 5.044 4.340 -0.079 0.000 0.264 272 L C 0.047 176.930 176.870 0.022 0.000 1.008 272 L CA -0.763 54.047 54.840 -0.050 0.000 0.819 272 L CB 1.943 43.986 42.059 -0.026 0.000 1.339 272 L HN 0.502 nan 8.230 nan 0.000 0.420 273 R N 0.014 120.583 120.500 0.115 0.000 2.740 273 R HA 0.346 4.639 4.340 -0.079 0.000 0.273 273 R C -1.518 174.959 176.300 0.295 0.000 0.998 273 R CA -0.709 55.519 56.100 0.213 0.000 0.900 273 R CB 2.094 32.479 30.300 0.141 0.000 1.223 273 R HN 0.640 nan 8.270 nan 0.000 0.466 274 W N 3.705 125.104 121.300 0.164 0.000 2.170 274 W HA 0.066 4.679 4.660 -0.079 0.000 0.336 274 W C -0.326 176.240 176.519 0.079 0.000 1.283 274 W CA 0.837 58.262 57.345 0.133 0.000 1.224 274 W CB 0.665 30.220 29.460 0.158 0.000 1.132 274 W HN 0.602 nan 8.180 nan 0.000 0.571 275 E N 0.000 119.625 120.200 -0.958 0.000 2.725 275 E HA 0.000 4.303 4.350 -0.079 0.000 0.291 275 E CA 0.000 55.974 56.400 -0.711 0.000 0.976 275 E CB 0.000 29.426 29.700 -0.457 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440