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 6gsv_1_B DATA FIRST_RESID 1 DATA SEQUENCE PMILGYWNVR GLSHPIRLLL EYTDSSYEEK RYAMGDAPDY DRSQWLNEKF DATA SEQUENCE KLGLDFPNLP YLIDGSRKIT QSNAIMRYLA RKHHLCGETE EERIRADIVE DATA SEQUENCE NQVMDNRMQL IMLCYNPDFE KQKPEFLKTI PEKMKLYSEF LGKRPWFAGD DATA SEQUENCE KVTYVDFLAY DILDQYHIFE PKCLDAFPNL KDFLARFEGL KKISAYMKSS DATA SEQUENCE RYLSTPIFSK LAQWSNK 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.351 177.300 0.086 0.000 1.155 1 P CA 0.000 63.137 63.100 0.061 0.000 0.800 1 P CB 0.000 31.727 31.700 0.045 0.000 0.726 2 M N 0.096 119.770 119.600 0.124 0.000 2.226 2 M HA 0.371 4.828 4.480 -0.039 0.000 0.324 2 M C -0.036 176.356 176.300 0.154 0.000 1.112 2 M CA 0.010 55.394 55.300 0.140 0.000 1.176 2 M CB 0.238 32.939 32.600 0.168 0.000 1.430 2 M HN 0.186 nan 8.290 nan 0.000 0.462 3 I N 2.437 123.096 120.570 0.147 0.000 2.465 3 I HA 0.321 4.468 4.170 -0.039 0.000 0.291 3 I C -1.239 174.949 176.117 0.118 0.000 1.014 3 I CA -0.844 60.547 61.300 0.153 0.000 1.093 3 I CB 1.951 40.063 38.000 0.186 0.000 1.267 3 I HN 0.409 nan 8.210 nan 0.000 0.431 4 L N 6.239 127.498 121.223 0.060 0.000 2.280 4 L HA 0.753 5.070 4.340 -0.039 0.000 0.287 4 L C 0.030 176.728 176.870 -0.287 0.000 1.023 4 L CA 0.085 54.865 54.840 -0.099 0.000 0.819 4 L CB 1.297 43.329 42.059 -0.044 0.000 1.212 4 L HN 0.607 nan 8.230 nan 0.000 0.420 5 G N 3.650 111.960 108.800 -0.817 0.000 2.332 5 G HA2 0.505 4.442 3.960 -0.039 0.000 0.310 5 G HA3 0.505 4.442 3.960 -0.039 0.000 0.310 5 G C -1.790 172.823 174.900 -0.478 0.000 1.123 5 G CA -0.132 44.415 45.100 -0.922 0.000 0.873 5 G HN 0.604 nan 8.290 nan 0.000 0.460 6 Y N 0.583 120.663 120.300 -0.368 0.000 2.788 6 Y HA 0.510 5.038 4.550 -0.036 0.000 0.335 6 Y C -0.989 174.760 175.900 -0.253 0.000 1.287 6 Y CA -1.990 55.890 58.100 -0.367 0.000 1.068 6 Y CB 0.784 39.128 38.460 -0.195 0.000 1.340 6 Y HN 0.643 nan 8.280 nan 0.000 0.449 7 W N 2.129 122.940 121.300 -0.814 0.000 2.034 7 W HA 0.194 4.832 4.660 -0.038 0.000 0.357 7 W C 0.643 177.084 176.519 -0.130 0.000 1.326 7 W CA 0.210 57.304 57.345 -0.417 0.000 1.318 7 W CB 0.326 29.447 29.460 -0.566 0.000 1.193 7 W HN 0.609 nan 8.180 nan 0.000 0.620 8 N N 0.536 119.388 118.700 0.253 0.000 3.250 8 N HA 0.290 5.007 4.740 -0.039 0.000 0.307 8 N C -1.131 174.456 175.510 0.128 0.000 1.355 8 N CA -0.400 52.749 53.050 0.165 0.000 1.192 8 N CB -0.033 38.528 38.487 0.123 0.000 1.478 8 N HN 0.266 nan 8.380 nan 0.000 0.543 9 V N -2.758 117.260 119.914 0.173 0.000 3.202 9 V HA 0.469 4.566 4.120 -0.039 0.000 0.306 9 V C 0.973 177.189 176.094 0.203 0.000 1.283 9 V CA -1.174 61.194 62.300 0.114 0.000 1.065 9 V CB 1.689 33.556 31.823 0.073 0.000 1.079 9 V HN 0.256 nan 8.190 nan 0.000 0.448 10 R N 0.549 121.078 120.500 0.050 0.000 2.055 10 R HA 0.320 4.637 4.340 -0.039 0.000 0.226 10 R C 1.454 177.814 176.300 0.100 0.000 1.135 10 R CA 1.950 58.050 56.100 -0.000 0.000 0.959 10 R CB -0.788 29.363 30.300 -0.248 0.000 0.854 10 R HN 1.906 nan 8.270 nan 0.000 0.431 11 G N 0.641 109.485 108.800 0.073 0.000 2.611 11 G HA2 -0.361 3.576 3.960 -0.039 0.000 0.301 11 G HA3 -0.361 3.576 3.960 -0.039 0.000 0.301 11 G C 0.272 175.234 174.900 0.103 0.000 1.233 11 G CA 0.633 45.880 45.100 0.245 0.000 0.993 11 G HN 0.474 nan 8.290 nan 0.000 0.553 12 L N -0.688 120.585 121.223 0.083 0.000 2.818 12 L HA 0.625 4.941 4.340 -0.039 0.000 0.243 12 L C 1.915 178.660 176.870 -0.209 0.000 1.185 12 L CA 1.128 55.957 54.840 -0.018 0.000 0.988 12 L CB 0.116 42.215 42.059 0.066 0.000 1.292 12 L HN 0.922 nan 8.230 nan 0.000 0.519 13 S N -3.326 112.115 115.700 -0.432 0.000 2.556 13 S HA 0.030 4.476 4.470 -0.039 0.000 0.216 13 S C 1.696 176.243 174.600 -0.088 0.000 0.970 13 S CA 0.160 58.087 58.200 -0.454 0.000 0.912 13 S CB -0.676 62.003 63.200 -0.868 0.000 0.790 13 S HN 0.512 nan 8.310 nan 0.000 0.504 14 H N 3.521 122.548 119.070 -0.072 0.000 2.353 14 H HA 0.052 4.589 4.556 -0.032 0.000 0.298 14 H C -1.110 174.303 175.328 0.142 0.000 1.103 14 H CA 1.946 58.035 56.048 0.068 0.000 1.293 14 H CB -1.259 28.563 29.762 0.100 0.000 1.372 14 H HN 0.370 nan 8.280 nan 0.000 0.501 15 P HA -0.100 nan 4.420 nan 0.000 0.220 15 P C 1.245 178.585 177.300 0.066 0.000 1.148 15 P CA 1.336 64.555 63.100 0.199 0.000 0.803 15 P CB 0.054 31.863 31.700 0.183 0.000 0.782 16 I N -1.204 119.350 120.570 -0.027 0.000 2.339 16 I HA -0.118 4.028 4.170 -0.039 0.000 0.245 16 I C 2.475 178.479 176.117 -0.187 0.000 1.096 16 I CA 0.983 62.205 61.300 -0.129 0.000 1.408 16 I CB -0.310 37.602 38.000 -0.147 0.000 1.092 16 I HN -0.211 nan 8.210 nan 0.000 0.423 17 R N 0.721 121.151 120.500 -0.116 0.000 2.091 17 R HA -0.152 4.164 4.340 -0.039 0.000 0.238 17 R C 2.293 178.456 176.300 -0.228 0.000 1.136 17 R CA 1.378 57.396 56.100 -0.137 0.000 0.959 17 R CB -0.414 29.951 30.300 0.107 0.000 0.856 17 R HN 0.323 nan 8.270 nan 0.000 0.437 18 L N 0.083 121.281 121.223 -0.041 0.000 2.093 18 L HA -0.161 4.156 4.340 -0.039 0.000 0.208 18 L C 2.260 179.166 176.870 0.060 0.000 1.085 18 L CA 0.546 55.446 54.840 0.100 0.000 0.755 18 L CB -0.265 42.056 42.059 0.436 0.000 0.904 18 L HN 0.187 nan 8.230 nan 0.000 0.435 19 L N -0.554 120.557 121.223 -0.187 0.000 2.131 19 L HA -0.098 4.219 4.340 -0.039 0.000 0.206 19 L C 2.196 178.843 176.870 -0.372 0.000 1.087 19 L CA 1.501 56.021 54.840 -0.534 0.000 0.767 19 L CB -0.283 41.329 42.059 -0.745 0.000 0.917 19 L HN 0.086 nan 8.230 nan 0.000 0.441 20 L N -0.664 120.307 121.223 -0.421 0.000 2.083 20 L HA -0.164 4.152 4.340 -0.039 0.000 0.209 20 L C 2.593 179.235 176.870 -0.380 0.000 1.083 20 L CA 1.080 55.600 54.840 -0.533 0.000 0.752 20 L CB -0.592 40.840 42.059 -1.046 0.000 0.899 20 L HN 0.290 nan 8.230 nan 0.000 0.433 21 E N -0.633 119.358 120.200 -0.347 0.000 2.047 21 E HA -0.253 4.074 4.350 -0.039 0.000 0.191 21 E C 2.049 178.583 176.600 -0.109 0.000 0.987 21 E CA 1.314 57.575 56.400 -0.232 0.000 0.799 21 E CB -0.362 29.036 29.700 -0.503 0.000 0.752 21 E HN 0.482 nan 8.360 nan 0.000 0.449 22 Y N 2.192 122.387 120.300 -0.173 0.000 2.256 22 Y HA -0.194 4.374 4.550 0.031 0.000 0.288 22 Y C 2.275 178.070 175.900 -0.175 0.000 1.155 22 Y CA 2.076 60.110 58.100 -0.109 0.000 1.203 22 Y CB -0.162 38.334 38.460 0.060 0.000 0.980 22 Y HN 0.040 nan 8.280 nan 0.000 0.530 23 T N -3.480 110.928 114.554 -0.243 0.000 3.129 23 T HA 0.088 4.414 4.350 -0.039 0.000 0.251 23 T C 0.578 175.087 174.700 -0.318 0.000 1.117 23 T CA 0.564 62.392 62.100 -0.454 0.000 1.034 23 T CB -0.361 67.932 68.868 -0.958 0.000 0.968 23 T HN 0.358 nan 8.240 nan 0.000 0.526 24 D N 0.800 121.076 120.400 -0.207 0.000 2.772 24 D HA -0.153 4.464 4.640 -0.039 0.000 0.233 24 D C -0.512 175.765 176.300 -0.038 0.000 1.143 24 D CA 0.308 54.251 54.000 -0.094 0.000 0.700 24 D CB -1.678 39.074 40.800 -0.080 0.000 1.076 24 D HN 0.491 nan 8.370 nan 0.000 0.430 25 S N -0.258 115.414 115.700 -0.047 0.000 2.572 25 S HA 0.242 4.689 4.470 -0.039 0.000 0.279 25 S C 0.281 174.994 174.600 0.188 0.000 1.341 25 S CA -0.108 58.121 58.200 0.048 0.000 1.043 25 S CB 1.558 64.740 63.200 -0.030 0.000 0.887 25 S HN 0.316 nan 8.310 nan 0.000 0.516 26 S N 2.916 118.710 115.700 0.156 0.000 2.409 26 S HA 0.509 4.956 4.470 -0.039 0.000 0.308 26 S C -0.926 173.793 174.600 0.198 0.000 1.080 26 S CA -0.652 57.624 58.200 0.128 0.000 1.081 26 S CB -0.646 62.601 63.200 0.077 0.000 1.009 26 S HN 0.581 nan 8.310 nan 0.000 0.502 27 Y N 1.760 122.058 120.300 -0.003 0.000 2.625 27 Y HA 0.789 5.306 4.550 -0.056 0.000 0.338 27 Y C -0.996 174.904 175.900 0.001 0.000 1.123 27 Y CA -1.405 56.695 58.100 0.001 0.000 1.046 27 Y CB 0.705 39.158 38.460 -0.011 0.000 1.299 27 Y HN 0.592 nan 8.280 nan 0.000 0.464 28 E N 0.483 120.637 120.200 -0.077 0.000 2.369 28 E HA 0.652 4.979 4.350 -0.039 0.000 0.270 28 E C -1.627 175.004 176.600 0.051 0.000 0.909 28 E CA -1.136 55.184 56.400 -0.134 0.000 0.775 28 E CB 3.059 32.718 29.700 -0.069 0.000 1.270 28 E HN 0.739 nan 8.360 nan 0.000 0.445 29 E N 0.641 120.851 120.200 0.018 0.000 2.244 29 E HA 0.350 4.677 4.350 -0.039 0.000 0.266 29 E C -0.991 175.577 176.600 -0.054 0.000 0.914 29 E CA -1.126 55.298 56.400 0.039 0.000 0.794 29 E CB 2.223 31.975 29.700 0.086 0.000 1.210 29 E HN 0.226 nan 8.360 nan 0.000 0.414 30 K N 2.136 122.455 120.400 -0.135 0.000 2.263 30 K HA 0.322 4.618 4.320 -0.039 0.000 0.272 30 K C -0.642 175.743 176.600 -0.357 0.000 1.033 30 K CA -0.393 55.706 56.287 -0.313 0.000 0.884 30 K CB 0.974 33.186 32.500 -0.480 0.000 1.107 30 K HN 0.274 nan 8.250 nan 0.000 0.460 31 R N 3.499 123.847 120.500 -0.253 0.000 2.278 31 R HA 0.179 4.496 4.340 -0.039 0.000 0.322 31 R C -0.797 175.440 176.300 -0.105 0.000 1.058 31 R CA -0.654 55.378 56.100 -0.112 0.000 0.991 31 R CB 0.381 30.687 30.300 0.009 0.000 1.140 31 R HN 0.422 nan 8.270 nan 0.000 0.518 32 Y N 1.269 121.532 120.300 -0.061 0.000 2.526 32 Y HA 0.111 4.638 4.550 -0.039 0.000 0.330 32 Y C 1.063 177.113 175.900 0.250 0.000 1.156 32 Y CA -0.019 58.089 58.100 0.012 0.000 1.419 32 Y CB 0.646 38.928 38.460 -0.298 0.000 1.250 32 Y HN 0.543 nan 8.280 nan 0.000 0.540 33 A N 5.195 128.253 122.820 0.398 0.000 2.302 33 A HA 0.643 4.940 4.320 -0.039 0.000 0.285 33 A C -0.439 177.390 177.584 0.409 0.000 1.105 33 A CA -0.770 51.463 52.037 0.326 0.000 0.816 33 A CB 0.641 19.762 19.000 0.202 0.000 1.067 33 A HN 0.844 nan 8.150 nan 0.000 0.489 34 M N 2.494 122.233 119.600 0.231 0.000 2.321 34 M HA 0.532 4.989 4.480 -0.039 0.000 0.315 34 M C 0.436 176.794 176.300 0.098 0.000 1.052 34 M CA -0.350 55.008 55.300 0.098 0.000 0.936 34 M CB 1.450 33.907 32.600 -0.238 0.000 1.639 34 M HN 0.874 nan 8.290 nan 0.000 0.433 35 G N 2.645 111.513 108.800 0.114 0.000 2.716 35 G HA2 0.136 4.072 3.960 -0.039 0.000 0.251 35 G HA3 0.136 4.072 3.960 -0.039 0.000 0.251 35 G C -0.527 174.423 174.900 0.084 0.000 1.224 35 G CA -0.470 44.681 45.100 0.084 0.000 0.891 35 G HN 0.740 nan 8.290 nan 0.000 0.561 36 D N -0.308 120.101 120.400 0.014 0.000 2.360 36 D HA 0.434 5.050 4.640 -0.039 0.000 0.242 36 D C 0.958 177.088 176.300 -0.284 0.000 1.184 36 D CA 0.350 54.315 54.000 -0.060 0.000 0.930 36 D CB 1.004 41.768 40.800 -0.061 0.000 1.161 36 D HN 0.517 nan 8.370 nan 0.000 0.447 37 A N 1.331 123.796 122.820 -0.591 0.000 2.327 37 A HA 0.325 4.622 4.320 -0.039 0.000 0.255 37 A C -1.293 176.043 177.584 -0.412 0.000 1.099 37 A CA -0.655 50.789 52.037 -0.989 0.000 0.801 37 A CB -0.353 18.006 19.000 -1.067 0.000 1.062 37 A HN 0.401 nan 8.150 nan 0.000 0.496 38 P HA -0.068 nan 4.420 nan 0.000 0.217 38 P C 0.272 177.368 177.300 -0.340 0.000 1.151 38 P CA 1.269 64.174 63.100 -0.325 0.000 0.828 38 P CB 0.075 31.688 31.700 -0.146 0.000 0.788 39 D N -1.739 118.534 120.400 -0.213 0.000 2.104 39 D HA -0.166 4.451 4.640 -0.039 0.000 0.194 39 D C 0.102 176.414 176.300 0.021 0.000 0.994 39 D CA 1.050 55.005 54.000 -0.074 0.000 0.830 39 D CB -0.808 39.972 40.800 -0.034 0.000 0.959 39 D HN 0.106 nan 8.370 nan 0.000 0.452 40 Y N 0.092 120.384 120.300 -0.012 0.000 3.234 40 Y HA -0.239 4.288 4.550 -0.038 0.000 0.207 40 Y C -0.006 175.885 175.900 -0.015 0.000 1.316 40 Y CA -0.200 57.878 58.100 -0.036 0.000 1.309 40 Y CB -2.544 35.883 38.460 -0.055 0.000 1.408 40 Y HN 0.018 nan 8.280 nan 0.000 0.544 41 D N 0.626 121.100 120.400 0.124 0.000 2.648 41 D HA 0.006 4.623 4.640 -0.039 0.000 0.229 41 D C 1.050 177.451 176.300 0.169 0.000 1.119 41 D CA 0.757 54.831 54.000 0.122 0.000 0.850 41 D CB 0.660 41.519 40.800 0.099 0.000 1.169 41 D HN 0.436 nan 8.370 nan 0.000 0.489 42 R N 1.842 122.464 120.500 0.203 0.000 2.508 42 R HA 0.051 4.368 4.340 -0.039 0.000 0.300 42 R C 1.970 178.454 176.300 0.307 0.000 0.970 42 R CA 0.427 56.733 56.100 0.342 0.000 1.102 42 R CB 0.171 30.722 30.300 0.419 0.000 1.246 42 R HN 0.546 nan 8.270 nan 0.000 0.539 43 S N 1.105 116.923 115.700 0.197 0.000 2.413 43 S HA -0.351 4.096 4.470 -0.039 0.000 0.237 43 S C 1.946 176.643 174.600 0.163 0.000 1.044 43 S CA 1.497 59.780 58.200 0.139 0.000 1.024 43 S CB -0.203 63.060 63.200 0.105 0.000 0.829 43 S HN 0.380 nan 8.310 nan 0.000 0.475 44 Q N -0.219 119.731 119.800 0.249 0.000 2.135 44 Q HA -0.139 4.178 4.340 -0.039 0.000 0.204 44 Q C 1.892 178.118 176.000 0.376 0.000 0.981 44 Q CA 1.728 57.720 55.803 0.316 0.000 0.856 44 Q CB -0.215 28.758 28.738 0.391 0.000 0.902 44 Q HN 0.923 nan 8.270 nan 0.000 0.425 45 W N -0.121 121.179 121.300 -0.001 0.000 2.601 45 W HA -0.034 4.603 4.660 -0.037 0.000 0.292 45 W C 1.240 177.630 176.519 -0.215 0.000 1.153 45 W CA 0.261 57.329 57.345 -0.462 0.000 1.448 45 W CB -0.058 28.919 29.460 -0.806 0.000 1.113 45 W HN 0.085 nan 8.180 nan 0.000 0.548 46 L N 1.790 122.846 121.223 -0.279 0.000 2.191 46 L HA -0.241 4.075 4.340 -0.039 0.000 0.212 46 L C 1.899 178.617 176.870 -0.252 0.000 1.103 46 L CA 1.043 55.641 54.840 -0.404 0.000 0.769 46 L CB -1.047 40.942 42.059 -0.115 0.000 0.908 46 L HN 0.018 nan 8.230 nan 0.000 0.438 47 N N 0.377 119.011 118.700 -0.111 0.000 2.453 47 N HA -0.181 4.536 4.740 -0.039 0.000 0.183 47 N C 1.488 176.946 175.510 -0.087 0.000 1.041 47 N CA 1.118 54.137 53.050 -0.051 0.000 0.900 47 N CB 0.033 38.533 38.487 0.022 0.000 0.961 47 N HN 0.592 nan 8.380 nan 0.000 0.443 48 E N -0.370 119.716 120.200 -0.190 0.000 2.676 48 E HA 0.045 4.371 4.350 -0.039 0.000 0.225 48 E C 1.237 177.572 176.600 -0.443 0.000 0.944 48 E CA -0.149 56.144 56.400 -0.179 0.000 1.156 48 E CB 0.221 29.924 29.700 0.005 0.000 1.117 48 E HN 0.036 nan 8.360 nan 0.000 0.523 49 K N 0.634 120.509 120.400 -0.875 0.000 2.074 49 K HA -0.122 4.175 4.320 -0.039 0.000 0.209 49 K C 0.683 176.670 176.600 -1.023 0.000 1.048 49 K CA 1.746 57.133 56.287 -1.501 0.000 0.926 49 K CB -0.137 31.252 32.500 -1.851 0.000 0.713 49 K HN 0.121 nan 8.250 nan 0.000 0.444 50 F N 0.489 120.228 119.950 -0.352 0.000 2.660 50 F HA 0.200 4.705 4.527 -0.037 0.000 0.302 50 F C 0.736 176.437 175.800 -0.165 0.000 1.103 50 F CA 0.193 58.063 58.000 -0.216 0.000 1.340 50 F CB 0.576 39.471 39.000 -0.174 0.000 1.048 50 F HN -0.124 nan 8.300 nan 0.000 0.551 51 K N 0.040 120.382 120.400 -0.097 0.000 2.478 51 K HA 0.324 4.621 4.320 -0.039 0.000 0.205 51 K C 0.886 177.432 176.600 -0.090 0.000 1.033 51 K CA 0.114 56.364 56.287 -0.062 0.000 1.091 51 K CB 0.417 32.888 32.500 -0.047 0.000 0.844 51 K HN 0.321 nan 8.250 nan 0.000 0.507 52 L N -0.550 120.586 121.223 -0.146 0.000 2.766 52 L HA 0.227 4.543 4.340 -0.039 0.000 0.242 52 L C 0.955 177.740 176.870 -0.142 0.000 1.136 52 L CA 0.067 54.804 54.840 -0.171 0.000 0.933 52 L CB 0.640 42.513 42.059 -0.310 0.000 1.241 52 L HN 0.388 nan 8.230 nan 0.000 0.522 53 G N 1.182 109.918 108.800 -0.107 0.000 2.147 53 G HA2 -0.266 3.671 3.960 -0.039 0.000 0.244 53 G HA3 -0.266 3.671 3.960 -0.039 0.000 0.244 53 G C 0.147 174.993 174.900 -0.090 0.000 1.005 53 G CA -0.132 44.920 45.100 -0.081 0.000 0.713 53 G HN 0.214 nan 8.290 nan 0.000 0.515 54 L N 0.373 121.528 121.223 -0.113 0.000 2.349 54 L HA 0.296 4.613 4.340 -0.039 0.000 0.275 54 L C 1.390 178.209 176.870 -0.085 0.000 1.115 54 L CA -0.765 54.026 54.840 -0.083 0.000 0.820 54 L CB 0.554 42.563 42.059 -0.083 0.000 1.135 54 L HN 0.011 nan 8.230 nan 0.000 0.445 55 D N 2.161 122.509 120.400 -0.087 0.000 2.117 55 D HA -0.121 4.496 4.640 -0.039 0.000 0.197 55 D C 0.124 176.139 176.300 -0.474 0.000 0.987 55 D CA 1.990 55.828 54.000 -0.271 0.000 0.829 55 D CB 0.129 40.778 40.800 -0.252 0.000 0.961 55 D HN 0.290 nan 8.370 nan 0.000 0.460 56 F N 0.348 120.317 119.950 0.031 0.000 2.660 56 F HA 0.309 4.812 4.527 -0.040 0.000 0.352 56 F C -2.344 173.480 175.800 0.041 0.000 1.257 56 F CA -2.173 55.858 58.000 0.051 0.000 1.200 56 F CB 1.479 40.510 39.000 0.051 0.000 1.473 56 F HN -0.352 nan 8.300 nan 0.000 0.561 57 P HA 0.003 nan 4.420 nan 0.000 0.261 57 P C -0.203 177.219 177.300 0.203 0.000 1.173 57 P CA 0.681 63.794 63.100 0.021 0.000 0.760 57 P CB 0.492 31.925 31.700 -0.444 0.000 0.783 58 N N 1.942 120.833 118.700 0.318 0.000 3.227 58 N HA 0.410 5.127 4.740 -0.039 0.000 0.241 58 N C -1.958 173.554 175.510 0.003 0.000 1.480 58 N CA -0.523 52.669 53.050 0.236 0.000 0.886 58 N CB 0.911 39.499 38.487 0.168 0.000 1.406 58 N HN 0.070 nan 8.380 nan 0.000 0.514 59 L N 1.975 123.066 121.223 -0.220 0.000 2.356 59 L HA 0.578 4.894 4.340 -0.039 0.000 0.277 59 L C -2.090 174.836 176.870 0.093 0.000 0.996 59 L CA -1.519 53.135 54.840 -0.310 0.000 0.822 59 L CB 2.164 43.680 42.059 -0.906 0.000 1.256 59 L HN 0.401 nan 8.230 nan 0.000 0.413 60 P HA 0.212 nan 4.420 nan 0.000 0.276 60 P C -1.698 175.593 177.300 -0.015 0.000 1.244 60 P CA -0.219 62.874 63.100 -0.013 0.000 0.801 60 P CB 0.936 32.548 31.700 -0.145 0.000 1.006 61 Y N 0.315 120.592 120.300 -0.038 0.000 2.499 61 Y HA 0.760 5.286 4.550 -0.039 0.000 0.347 61 Y C -1.700 174.194 175.900 -0.009 0.000 0.987 61 Y CA -1.892 56.199 58.100 -0.016 0.000 1.044 61 Y CB 1.171 39.640 38.460 0.015 0.000 1.245 61 Y HN 0.244 nan 8.280 nan 0.000 0.461 62 L N 4.476 125.827 121.223 0.213 0.000 2.385 62 L HA 0.698 5.014 4.340 -0.039 0.000 0.273 62 L C -1.586 175.367 176.870 0.137 0.000 0.990 62 L CA -0.816 54.095 54.840 0.119 0.000 0.821 62 L CB 1.592 43.648 42.059 -0.004 0.000 1.279 62 L HN 0.768 nan 8.230 nan 0.000 0.412 63 I N 3.756 124.422 120.570 0.160 0.000 2.389 63 I HA 0.380 4.527 4.170 -0.039 0.000 0.288 63 I C -1.189 174.967 176.117 0.065 0.000 0.999 63 I CA -0.485 60.868 61.300 0.088 0.000 1.129 63 I CB 1.825 39.899 38.000 0.123 0.000 1.288 63 I HN 0.548 nan 8.210 nan 0.000 0.444 64 D N 5.343 125.756 120.400 0.022 0.000 2.346 64 D HA 0.483 5.100 4.640 -0.039 0.000 0.255 64 D C 0.517 176.850 176.300 0.054 0.000 1.276 64 D CA 0.514 54.554 54.000 0.066 0.000 0.941 64 D CB 1.081 41.957 40.800 0.125 0.000 1.199 64 D HN 0.837 nan 8.370 nan 0.000 0.537 65 G N 3.045 111.877 108.800 0.054 0.000 2.596 65 G HA2 -0.385 3.552 3.960 -0.039 0.000 0.304 65 G HA3 -0.385 3.552 3.960 -0.039 0.000 0.304 65 G C 1.292 176.206 174.900 0.022 0.000 1.189 65 G CA 0.861 45.986 45.100 0.041 0.000 0.986 65 G HN 0.928 nan 8.290 nan 0.000 0.548 66 S N 0.555 116.265 115.700 0.017 0.000 2.406 66 S HA 0.136 4.583 4.470 -0.039 0.000 0.228 66 S C 1.305 175.895 174.600 -0.016 0.000 1.020 66 S CA 1.365 59.567 58.200 0.004 0.000 0.965 66 S CB 0.040 63.247 63.200 0.010 0.000 0.798 66 S HN 0.727 nan 8.310 nan 0.000 0.488 67 R N 1.718 122.202 120.500 -0.027 0.000 2.438 67 R HA 0.462 4.778 4.340 -0.039 0.000 0.287 67 R C -0.735 175.500 176.300 -0.108 0.000 1.077 67 R CA 0.231 56.278 56.100 -0.088 0.000 1.034 67 R CB 0.521 30.723 30.300 -0.164 0.000 0.993 67 R HN 0.262 nan 8.270 nan 0.000 0.459 68 K N 3.387 123.724 120.400 -0.106 0.000 2.507 68 K HA 0.466 4.762 4.320 -0.039 0.000 0.252 68 K C -0.904 175.652 176.600 -0.074 0.000 0.943 68 K CA -0.333 55.910 56.287 -0.074 0.000 0.808 68 K CB 1.867 34.333 32.500 -0.056 0.000 1.142 68 K HN 0.365 nan 8.250 nan 0.000 0.426 69 I N 1.608 122.143 120.570 -0.059 0.000 2.689 69 I HA 0.436 4.582 4.170 -0.039 0.000 0.299 69 I C 0.051 176.200 176.117 0.053 0.000 1.059 69 I CA -0.804 60.470 61.300 -0.043 0.000 1.055 69 I CB 2.502 40.403 38.000 -0.164 0.000 1.243 69 I HN 0.706 nan 8.210 nan 0.000 0.425 70 T N 0.526 115.127 114.554 0.079 0.000 2.858 70 T HA 0.598 4.924 4.350 -0.039 0.000 0.285 70 T C -1.071 173.663 174.700 0.057 0.000 1.052 70 T CA -0.675 61.488 62.100 0.105 0.000 1.009 70 T CB 1.994 70.956 68.868 0.157 0.000 1.241 70 T HN 0.510 nan 8.240 nan 0.000 0.542 71 Q N 0.371 120.200 119.800 0.049 0.000 2.207 71 Q HA -0.119 4.198 4.340 -0.039 0.000 0.273 71 Q C 1.180 177.184 176.000 0.005 0.000 0.995 71 Q CA 0.669 56.484 55.803 0.019 0.000 0.561 71 Q CB -1.618 27.117 28.738 -0.004 0.000 0.672 71 Q HN 1.251 nan 8.270 nan 0.000 0.320 72 S N 1.429 117.129 115.700 0.001 0.000 2.372 72 S HA -0.246 4.201 4.470 -0.039 0.000 0.227 72 S C 1.228 175.824 174.600 -0.007 0.000 1.044 72 S CA 1.697 59.884 58.200 -0.021 0.000 1.050 72 S CB -0.016 63.163 63.200 -0.036 0.000 0.901 72 S HN 0.630 nan 8.310 nan 0.000 0.447 73 N N 2.412 121.120 118.700 0.013 0.000 2.309 73 N HA 0.109 4.826 4.740 -0.039 0.000 0.182 73 N C 1.928 177.423 175.510 -0.025 0.000 1.018 73 N CA 1.298 54.361 53.050 0.022 0.000 0.876 73 N CB -0.891 37.623 38.487 0.045 0.000 0.972 73 N HN 0.666 nan 8.380 nan 0.000 0.434 74 A N 0.999 123.807 122.820 -0.020 0.000 1.898 74 A HA -0.031 4.266 4.320 -0.039 0.000 0.216 74 A C 2.304 179.879 177.584 -0.014 0.000 1.181 74 A CA 0.742 52.767 52.037 -0.021 0.000 0.620 74 A CB -0.520 18.476 19.000 -0.006 0.000 0.819 74 A HN 0.189 nan 8.150 nan 0.000 0.442 75 I N -0.783 119.777 120.570 -0.017 0.000 2.179 75 I HA -0.279 3.868 4.170 -0.039 0.000 0.242 75 I C 2.667 178.778 176.117 -0.011 0.000 1.088 75 I CA 1.148 62.447 61.300 -0.001 0.000 1.357 75 I CB -0.326 37.657 38.000 -0.029 0.000 1.051 75 I HN 0.252 nan 8.210 nan 0.000 0.409 76 M N 0.278 119.833 119.600 -0.075 0.000 2.080 76 M HA -0.219 4.237 4.480 -0.039 0.000 0.260 76 M C 2.440 178.514 176.300 -0.377 0.000 1.068 76 M CA 1.883 57.091 55.300 -0.153 0.000 1.109 76 M CB -1.253 31.330 32.600 -0.028 0.000 1.342 76 M HN 0.194 nan 8.290 nan 0.000 0.405 77 R N -1.503 118.737 120.500 -0.433 0.000 2.081 77 R HA -0.196 4.121 4.340 -0.039 0.000 0.235 77 R C 2.221 178.368 176.300 -0.255 0.000 1.131 77 R CA 1.578 57.372 56.100 -0.510 0.000 0.960 77 R CB -0.660 29.441 30.300 -0.332 0.000 0.856 77 R HN 0.381 nan 8.270 nan 0.000 0.436 78 Y N 1.530 121.703 120.300 -0.212 0.000 2.181 78 Y HA -0.177 4.353 4.550 -0.033 0.000 0.288 78 Y C 1.866 177.688 175.900 -0.130 0.000 1.146 78 Y CA 1.487 59.504 58.100 -0.139 0.000 1.164 78 Y CB -0.169 38.237 38.460 -0.090 0.000 0.982 78 Y HN -0.057 nan 8.280 nan 0.000 0.515 79 L N -0.440 120.688 121.223 -0.158 0.000 2.109 79 L HA -0.127 4.190 4.340 -0.039 0.000 0.207 79 L C 2.771 179.546 176.870 -0.159 0.000 1.086 79 L CA 0.947 55.693 54.840 -0.157 0.000 0.760 79 L CB -0.943 41.061 42.059 -0.092 0.000 0.910 79 L HN 0.327 nan 8.230 nan 0.000 0.437 80 A N 0.246 122.928 122.820 -0.231 0.000 1.898 80 A HA -0.167 4.130 4.320 -0.039 0.000 0.216 80 A C 2.406 179.861 177.584 -0.215 0.000 1.181 80 A CA 1.203 53.138 52.037 -0.171 0.000 0.620 80 A CB -0.392 18.448 19.000 -0.267 0.000 0.819 80 A HN 0.289 nan 8.150 nan 0.000 0.442 81 R N -0.446 119.873 120.500 -0.301 0.000 2.081 81 R HA -0.133 4.184 4.340 -0.039 0.000 0.235 81 R C 2.342 178.327 176.300 -0.525 0.000 1.131 81 R CA 1.583 57.461 56.100 -0.369 0.000 0.960 81 R CB -0.327 29.797 30.300 -0.292 0.000 0.856 81 R HN 0.581 nan 8.270 nan 0.000 0.436 82 K N 0.084 120.176 120.400 -0.514 0.000 2.044 82 K HA -0.174 4.123 4.320 -0.039 0.000 0.210 82 K C 1.171 177.398 176.600 -0.623 0.000 1.049 82 K CA 1.473 57.412 56.287 -0.580 0.000 0.927 82 K CB 0.053 32.194 32.500 -0.599 0.000 0.713 82 K HN 0.361 nan 8.250 nan 0.000 0.443 83 H N -1.372 117.552 119.070 -0.243 0.000 2.592 83 H HA 0.085 4.588 4.556 -0.089 0.000 0.279 83 H C -0.587 174.755 175.328 0.022 0.000 1.089 83 H CA -0.047 55.957 56.048 -0.073 0.000 1.150 83 H CB 0.377 30.103 29.762 -0.060 0.000 1.575 83 H HN 0.308 nan 8.280 nan 0.000 0.547 84 H N 0.399 119.472 119.070 0.005 0.000 2.748 84 H HA -0.134 4.391 4.556 -0.052 0.000 0.322 84 H C 0.139 175.509 175.328 0.071 0.000 1.208 84 H CA 0.431 56.493 56.048 0.023 0.000 1.151 84 H CB -1.728 28.040 29.762 0.010 0.000 1.505 84 H HN 0.393 nan 8.280 nan 0.000 0.429 85 L N -0.039 121.241 121.223 0.095 0.000 3.154 85 L HA 0.225 4.542 4.340 -0.039 0.000 0.266 85 L C 0.567 177.559 176.870 0.204 0.000 1.300 85 L CA -0.012 54.917 54.840 0.148 0.000 1.028 85 L CB 0.692 42.833 42.059 0.137 0.000 1.412 85 L HN 0.197 nan 8.230 nan 0.000 0.564 86 C N -0.268 119.129 119.300 0.162 0.000 2.407 86 C HA 0.712 5.149 4.460 -0.039 0.000 0.366 86 C C 1.318 176.405 174.990 0.161 0.000 1.213 86 C CA -0.836 58.305 59.018 0.206 0.000 2.011 86 C CB 1.324 29.140 27.740 0.126 0.000 2.306 86 C HN 0.567 nan 8.230 nan 0.000 0.527 87 G N 0.537 109.433 108.800 0.159 0.000 2.491 87 G HA2 0.315 4.252 3.960 -0.039 0.000 0.242 87 G HA3 0.315 4.252 3.960 -0.039 0.000 0.242 87 G C 0.375 175.337 174.900 0.104 0.000 1.266 87 G CA -0.048 45.124 45.100 0.119 0.000 0.844 87 G HN 0.916 nan 8.290 nan 0.000 0.571 88 E N 0.195 120.448 120.200 0.089 0.000 2.201 88 E HA 0.035 4.362 4.350 -0.039 0.000 0.193 88 E C 1.375 178.014 176.600 0.064 0.000 0.957 88 E CA 0.699 57.146 56.400 0.078 0.000 0.858 88 E CB 0.083 29.826 29.700 0.073 0.000 0.816 88 E HN 0.563 nan 8.360 nan 0.000 0.475 89 T N -0.860 113.731 114.554 0.061 0.000 2.936 89 T HA 0.215 4.542 4.350 -0.039 0.000 0.282 89 T C 0.926 175.658 174.700 0.054 0.000 1.003 89 T CA -0.657 61.474 62.100 0.051 0.000 1.005 89 T CB 2.199 71.093 68.868 0.044 0.000 1.097 89 T HN -0.158 nan 8.240 nan 0.000 0.532 90 E N 0.357 120.584 120.200 0.046 0.000 2.077 90 E HA -0.168 4.159 4.350 -0.039 0.000 0.193 90 E C 1.940 178.573 176.600 0.054 0.000 0.989 90 E CA 1.797 58.226 56.400 0.048 0.000 0.800 90 E CB -0.426 29.297 29.700 0.039 0.000 0.746 90 E HN 0.854 nan 8.360 nan 0.000 0.452 91 E N 0.711 120.940 120.200 0.048 0.000 2.058 91 E HA -0.225 4.102 4.350 -0.039 0.000 0.194 91 E C 1.865 178.504 176.600 0.064 0.000 0.997 91 E CA 1.967 58.397 56.400 0.049 0.000 0.801 91 E CB -0.184 29.536 29.700 0.033 0.000 0.746 91 E HN 0.442 nan 8.360 nan 0.000 0.450 92 E N -0.315 119.924 120.200 0.064 0.000 2.106 92 E HA -0.126 4.201 4.350 -0.039 0.000 0.192 92 E C 2.325 178.983 176.600 0.096 0.000 0.984 92 E CA 0.755 57.203 56.400 0.079 0.000 0.806 92 E CB -0.053 29.695 29.700 0.080 0.000 0.750 92 E HN 0.221 nan 8.360 nan 0.000 0.458 93 R N 0.453 121.008 120.500 0.090 0.000 2.073 93 R HA -0.120 4.197 4.340 -0.039 0.000 0.234 93 R C 2.406 178.766 176.300 0.100 0.000 1.134 93 R CA 1.259 57.418 56.100 0.098 0.000 0.952 93 R CB -0.359 29.991 30.300 0.084 0.000 0.850 93 R HN 0.176 nan 8.270 nan 0.000 0.433 94 I N 0.365 120.990 120.570 0.093 0.000 2.252 94 I HA -0.247 3.900 4.170 -0.039 0.000 0.245 94 I C 2.550 178.750 176.117 0.139 0.000 1.102 94 I CA 1.250 62.608 61.300 0.096 0.000 1.385 94 I CB -0.239 37.812 38.000 0.085 0.000 1.064 94 I HN 0.112 nan 8.210 nan 0.000 0.414 95 R N 0.758 121.372 120.500 0.190 0.000 2.080 95 R HA -0.192 4.125 4.340 -0.039 0.000 0.236 95 R C 2.483 178.938 176.300 0.258 0.000 1.137 95 R CA 1.732 58.038 56.100 0.343 0.000 0.943 95 R CB -0.596 29.856 30.300 0.253 0.000 0.846 95 R HN 0.392 nan 8.270 nan 0.000 0.431 96 A N 1.655 124.568 122.820 0.155 0.000 1.865 96 A HA -0.221 4.076 4.320 -0.039 0.000 0.217 96 A C 1.642 179.259 177.584 0.054 0.000 1.191 96 A CA 1.961 54.036 52.037 0.063 0.000 0.623 96 A CB -0.572 18.453 19.000 0.041 0.000 0.826 96 A HN 0.234 nan 8.150 nan 0.000 0.444 97 D N 0.247 120.700 120.400 0.088 0.000 2.106 97 D HA -0.191 4.426 4.640 -0.039 0.000 0.191 97 D C 1.887 178.205 176.300 0.029 0.000 0.997 97 D CA 1.631 55.677 54.000 0.077 0.000 0.834 97 D CB -0.546 40.297 40.800 0.072 0.000 0.956 97 D HN 0.544 nan 8.370 nan 0.000 0.448 98 I N 0.656 121.233 120.570 0.012 0.000 2.163 98 I HA -0.251 3.896 4.170 -0.039 0.000 0.243 98 I C 2.548 178.589 176.117 -0.128 0.000 1.085 98 I CA 0.744 61.998 61.300 -0.076 0.000 1.347 98 I CB -0.309 37.610 38.000 -0.135 0.000 1.044 98 I HN -0.099 nan 8.210 nan 0.000 0.408 99 V N 0.805 120.661 119.914 -0.096 0.000 2.287 99 V HA -0.329 3.767 4.120 -0.039 0.000 0.248 99 V C 2.528 178.573 176.094 -0.081 0.000 1.053 99 V CA 2.282 64.512 62.300 -0.117 0.000 1.027 99 V CB -0.761 31.027 31.823 -0.059 0.000 0.646 99 V HN 0.525 nan 8.190 nan 0.000 0.447 100 E N 0.380 120.555 120.200 -0.042 0.000 2.086 100 E HA -0.297 4.030 4.350 -0.039 0.000 0.200 100 E C 2.038 178.648 176.600 0.017 0.000 1.012 100 E CA 1.963 58.372 56.400 0.016 0.000 0.812 100 E CB -0.165 29.602 29.700 0.110 0.000 0.743 100 E HN 0.664 nan 8.360 nan 0.000 0.453 101 N N -0.037 118.660 118.700 -0.005 0.000 2.250 101 N HA -0.153 4.564 4.740 -0.039 0.000 0.181 101 N C 1.948 177.437 175.510 -0.034 0.000 1.017 101 N CA 1.020 54.062 53.050 -0.013 0.000 0.866 101 N CB -0.211 38.265 38.487 -0.019 0.000 0.985 101 N HN 0.190 nan 8.380 nan 0.000 0.429 102 Q N 1.419 121.173 119.800 -0.077 0.000 2.079 102 Q HA -0.019 4.298 4.340 -0.039 0.000 0.200 102 Q C 1.995 177.988 176.000 -0.012 0.000 0.974 102 Q CA 1.127 56.864 55.803 -0.109 0.000 0.840 102 Q CB -0.291 28.298 28.738 -0.247 0.000 0.898 102 Q HN 0.041 nan 8.270 nan 0.000 0.430 103 V N 0.417 120.348 119.914 0.027 0.000 2.287 103 V HA -0.288 3.809 4.120 -0.039 0.000 0.248 103 V C 2.320 178.456 176.094 0.070 0.000 1.053 103 V CA 2.006 64.344 62.300 0.063 0.000 1.027 103 V CB -0.594 31.225 31.823 -0.007 0.000 0.646 103 V HN 0.489 nan 8.190 nan 0.000 0.447 104 M N 0.209 119.839 119.600 0.050 0.000 2.159 104 M HA -0.157 4.300 4.480 -0.039 0.000 0.263 104 M C 1.588 177.926 176.300 0.064 0.000 1.063 104 M CA 1.808 57.145 55.300 0.060 0.000 1.110 104 M CB -0.653 31.974 32.600 0.046 0.000 1.374 104 M HN 0.296 nan 8.290 nan 0.000 0.411 105 D N -0.070 120.354 120.400 0.040 0.000 2.084 105 D HA -0.131 4.485 4.640 -0.039 0.000 0.194 105 D C 1.630 177.982 176.300 0.087 0.000 0.990 105 D CA 1.629 55.652 54.000 0.039 0.000 0.826 105 D CB -0.602 40.194 40.800 -0.007 0.000 0.971 105 D HN 0.568 nan 8.370 nan 0.000 0.453 106 N N 0.118 118.881 118.700 0.104 0.000 2.223 106 N HA -0.140 4.577 4.740 -0.039 0.000 0.185 106 N C 1.849 177.568 175.510 0.348 0.000 1.016 106 N CA 0.400 53.569 53.050 0.199 0.000 0.863 106 N CB 0.147 38.704 38.487 0.117 0.000 0.983 106 N HN 0.073 nan 8.380 nan 0.000 0.429 107 R N 0.584 121.232 120.500 0.246 0.000 2.062 107 R HA -0.037 4.280 4.340 -0.039 0.000 0.229 107 R C 1.803 178.211 176.300 0.180 0.000 1.128 107 R CA 1.094 57.335 56.100 0.234 0.000 0.960 107 R CB 0.033 30.442 30.300 0.181 0.000 0.855 107 R HN 0.121 nan 8.270 nan 0.000 0.432 108 M N 0.957 120.633 119.600 0.127 0.000 2.108 108 M HA -0.180 4.277 4.480 -0.039 0.000 0.261 108 M C 2.092 178.433 176.300 0.068 0.000 1.066 108 M CA 1.688 57.033 55.300 0.074 0.000 1.107 108 M CB -1.099 31.531 32.600 0.049 0.000 1.356 108 M HN 0.215 nan 8.290 nan 0.000 0.406 109 Q N -0.253 119.625 119.800 0.130 0.000 2.030 109 Q HA -0.197 4.119 4.340 -0.039 0.000 0.204 109 Q C 2.160 178.218 176.000 0.097 0.000 0.986 109 Q CA 1.386 57.298 55.803 0.182 0.000 0.843 109 Q CB -0.481 28.446 28.738 0.315 0.000 0.904 109 Q HN 0.330 nan 8.270 nan 0.000 0.420 110 L N 0.683 121.960 121.223 0.090 0.000 2.042 110 L HA -0.182 4.135 4.340 -0.039 0.000 0.210 110 L C 2.022 178.705 176.870 -0.311 0.000 1.076 110 L CA 1.575 56.240 54.840 -0.290 0.000 0.749 110 L CB -0.325 41.596 42.059 -0.230 0.000 0.893 110 L HN 0.216 nan 8.230 nan 0.000 0.432 111 I N -1.161 119.328 120.570 -0.135 0.000 2.163 111 I HA -0.373 3.774 4.170 -0.039 0.000 0.243 111 I C 2.459 178.486 176.117 -0.150 0.000 1.085 111 I CA 1.778 62.941 61.300 -0.228 0.000 1.347 111 I CB -0.265 37.667 38.000 -0.112 0.000 1.044 111 I HN 0.292 nan 8.210 nan 0.000 0.408 112 M N -0.498 119.034 119.600 -0.113 0.000 2.149 112 M HA -0.226 4.230 4.480 -0.039 0.000 0.261 112 M C 2.351 178.588 176.300 -0.104 0.000 1.064 112 M CA 1.662 56.918 55.300 -0.074 0.000 1.102 112 M CB -0.442 32.134 32.600 -0.040 0.000 1.369 112 M HN 0.295 nan 8.290 nan 0.000 0.408 113 L N 0.179 121.251 121.223 -0.252 0.000 2.005 113 L HA -0.124 4.193 4.340 -0.039 0.000 0.207 113 L C 2.271 179.099 176.870 -0.071 0.000 1.072 113 L CA 1.885 56.546 54.840 -0.299 0.000 0.744 113 L CB -0.711 40.861 42.059 -0.813 0.000 0.895 113 L HN 0.292 nan 8.230 nan 0.000 0.433 114 C N -0.896 118.305 119.300 -0.164 0.000 2.437 114 C HA -0.085 4.351 4.460 -0.039 0.000 0.283 114 C C 1.956 176.719 174.990 -0.378 0.000 1.424 114 C CA 0.309 59.222 59.018 -0.176 0.000 1.782 114 C CB -1.566 25.986 27.740 -0.313 0.000 1.833 114 C HN 0.593 nan 8.230 nan 0.000 0.532 115 Y N -0.017 120.158 120.300 -0.209 0.000 2.524 115 Y HA 0.265 4.792 4.550 -0.039 0.000 0.266 115 Y C 0.873 176.729 175.900 -0.073 0.000 1.180 115 Y CA -0.135 57.867 58.100 -0.163 0.000 1.244 115 Y CB -0.379 37.962 38.460 -0.197 0.000 1.125 115 Y HN 0.194 nan 8.280 nan 0.000 0.524 116 N N 1.491 120.222 118.700 0.053 0.000 2.414 116 N HA 0.122 4.839 4.740 -0.039 0.000 0.256 116 N C -2.094 173.467 175.510 0.086 0.000 1.029 116 N CA -2.298 50.791 53.050 0.065 0.000 0.948 116 N CB 1.592 40.106 38.487 0.045 0.000 1.102 116 N HN -0.065 nan 8.380 nan 0.000 0.496 117 P HA -0.083 nan 4.420 nan 0.000 0.219 117 P C 0.082 177.431 177.300 0.080 0.000 1.146 117 P CA 1.111 64.246 63.100 0.057 0.000 0.808 117 P CB 0.317 32.042 31.700 0.042 0.000 0.779 118 D N -2.038 118.407 120.400 0.074 0.000 2.538 118 D HA 0.040 4.657 4.640 -0.039 0.000 0.234 118 D C 1.095 177.434 176.300 0.065 0.000 1.191 118 D CA -0.567 53.469 54.000 0.061 0.000 0.828 118 D CB -1.021 39.796 40.800 0.028 0.000 0.981 118 D HN -0.089 nan 8.370 nan 0.000 0.490 119 F N 1.477 121.415 119.950 -0.021 0.000 2.045 119 F HA -0.281 4.223 4.527 -0.039 0.000 0.297 119 F C 1.945 177.746 175.800 0.002 0.000 1.114 119 F CA 1.833 59.819 58.000 -0.023 0.000 1.207 119 F CB 0.162 39.152 39.000 -0.017 0.000 0.964 119 F HN 0.049 nan 8.300 nan 0.000 0.486 120 E N 0.142 120.327 120.200 -0.025 0.000 2.110 120 E HA -0.229 4.097 4.350 -0.039 0.000 0.193 120 E C 2.273 178.790 176.600 -0.137 0.000 0.988 120 E CA 1.189 57.527 56.400 -0.104 0.000 0.804 120 E CB -0.414 29.334 29.700 0.080 0.000 0.745 120 E HN 0.510 nan 8.360 nan 0.000 0.458 121 K N 0.404 120.759 120.400 -0.075 0.000 2.097 121 K HA -0.101 4.196 4.320 -0.039 0.000 0.205 121 K C 1.993 178.544 176.600 -0.082 0.000 1.050 121 K CA 0.818 57.072 56.287 -0.055 0.000 0.938 121 K CB 0.230 32.718 32.500 -0.020 0.000 0.718 121 K HN 0.019 nan 8.250 nan 0.000 0.442 122 Q N 0.311 120.035 119.800 -0.126 0.000 2.389 122 Q HA -0.064 4.253 4.340 -0.039 0.000 0.204 122 Q C 1.659 177.580 176.000 -0.131 0.000 0.944 122 Q CA 0.627 56.365 55.803 -0.109 0.000 0.908 122 Q CB 0.170 28.855 28.738 -0.089 0.000 1.002 122 Q HN 0.258 nan 8.270 nan 0.000 0.493 123 K N 1.172 121.413 120.400 -0.266 0.000 2.001 123 K HA -0.161 4.136 4.320 -0.039 0.000 0.214 123 K C -0.830 175.766 176.600 -0.007 0.000 1.050 123 K CA 1.513 57.664 56.287 -0.226 0.000 0.934 123 K CB -0.658 31.559 32.500 -0.472 0.000 0.718 123 K HN 0.022 nan 8.250 nan 0.000 0.443 124 P HA -0.208 nan 4.420 nan 0.000 0.216 124 P C 0.638 177.960 177.300 0.036 0.000 1.157 124 P CA 1.588 64.692 63.100 0.007 0.000 0.880 124 P CB -0.007 31.686 31.700 -0.012 0.000 0.791 125 E N -1.966 118.256 120.200 0.035 0.000 2.152 125 E HA -0.145 4.182 4.350 -0.039 0.000 0.192 125 E C 1.923 178.566 176.600 0.072 0.000 0.983 125 E CA 0.777 57.201 56.400 0.040 0.000 0.818 125 E CB -0.666 29.051 29.700 0.028 0.000 0.758 125 E HN 0.299 nan 8.360 nan 0.000 0.467 126 F N 1.731 121.656 119.950 -0.042 0.000 2.113 126 F HA -0.128 4.375 4.527 -0.040 0.000 0.297 126 F C 2.141 177.954 175.800 0.020 0.000 1.103 126 F CA 1.044 59.022 58.000 -0.036 0.000 1.248 126 F CB -0.202 38.735 39.000 -0.104 0.000 0.999 126 F HN -0.115 nan 8.300 nan 0.000 0.475 127 L N 0.193 121.524 121.223 0.179 0.000 2.079 127 L HA -0.267 4.050 4.340 -0.039 0.000 0.210 127 L C 2.214 179.085 176.870 0.000 0.000 1.081 127 L CA 1.636 56.548 54.840 0.120 0.000 0.752 127 L CB -0.693 41.453 42.059 0.145 0.000 0.896 127 L HN 0.102 nan 8.230 nan 0.000 0.433 128 K N -0.564 119.830 120.400 -0.011 0.000 2.283 128 K HA -0.111 4.186 4.320 -0.039 0.000 0.202 128 K C 1.931 178.493 176.600 -0.063 0.000 1.048 128 K CA 1.613 57.886 56.287 -0.023 0.000 0.948 128 K CB -0.222 32.271 32.500 -0.011 0.000 0.742 128 K HN 0.442 nan 8.250 nan 0.000 0.458 129 T N -1.732 112.736 114.554 -0.143 0.000 3.100 129 T HA 0.123 4.450 4.350 -0.039 0.000 0.253 129 T C 1.704 176.281 174.700 -0.205 0.000 1.118 129 T CA 0.114 62.104 62.100 -0.183 0.000 1.058 129 T CB -0.228 68.504 68.868 -0.228 0.000 0.953 129 T HN 0.034 nan 8.240 nan 0.000 0.515 130 I N 1.874 122.335 120.570 -0.181 0.000 2.179 130 I HA -0.016 4.130 4.170 -0.039 0.000 0.242 130 I C -0.590 175.507 176.117 -0.033 0.000 1.088 130 I CA 0.874 62.114 61.300 -0.099 0.000 1.357 130 I CB -1.181 36.843 38.000 0.040 0.000 1.051 130 I HN 0.201 nan 8.210 nan 0.000 0.409 131 P HA -0.157 nan 4.420 nan 0.000 0.216 131 P C 1.303 178.634 177.300 0.052 0.000 1.150 131 P CA 1.307 64.498 63.100 0.151 0.000 0.837 131 P CB -0.061 31.727 31.700 0.147 0.000 0.786 132 E N 0.276 120.460 120.200 -0.026 0.000 2.072 132 E HA -0.153 4.174 4.350 -0.039 0.000 0.191 132 E C 1.809 178.314 176.600 -0.158 0.000 0.985 132 E CA 1.191 57.546 56.400 -0.074 0.000 0.801 132 E CB -0.612 29.047 29.700 -0.067 0.000 0.750 132 E HN 0.379 nan 8.360 nan 0.000 0.452 133 K N 0.229 120.513 120.400 -0.194 0.000 2.026 133 K HA -0.027 4.270 4.320 -0.039 0.000 0.208 133 K C 2.247 178.694 176.600 -0.255 0.000 1.048 133 K CA 1.262 57.393 56.287 -0.261 0.000 0.929 133 K CB -0.109 32.203 32.500 -0.314 0.000 0.713 133 K HN 0.065 nan 8.250 nan 0.000 0.439 134 M N 1.193 120.631 119.600 -0.270 0.000 2.117 134 M HA -0.164 4.293 4.480 -0.039 0.000 0.262 134 M C 2.199 178.004 176.300 -0.826 0.000 1.065 134 M CA 1.569 56.610 55.300 -0.432 0.000 1.114 134 M CB -0.875 31.483 32.600 -0.404 0.000 1.361 134 M HN 0.112 nan 8.290 nan 0.000 0.408 135 K N 0.989 120.931 120.400 -0.763 0.000 2.063 135 K HA -0.141 4.156 4.320 -0.039 0.000 0.208 135 K C 1.976 178.393 176.600 -0.305 0.000 1.048 135 K CA 1.214 57.171 56.287 -0.550 0.000 0.928 135 K CB -0.115 32.351 32.500 -0.056 0.000 0.713 135 K HN 0.298 nan 8.250 nan 0.000 0.442 136 L N -0.150 120.910 121.223 -0.273 0.000 2.093 136 L HA -0.172 4.144 4.340 -0.039 0.000 0.208 136 L C 2.263 179.005 176.870 -0.213 0.000 1.085 136 L CA 1.100 55.791 54.840 -0.250 0.000 0.755 136 L CB -0.500 41.356 42.059 -0.338 0.000 0.904 136 L HN 0.204 nan 8.230 nan 0.000 0.435 137 Y N -0.616 119.576 120.300 -0.179 0.000 2.200 137 Y HA -0.234 4.294 4.550 -0.038 0.000 0.290 137 Y C 3.085 179.001 175.900 0.027 0.000 1.137 137 Y CA 1.595 59.678 58.100 -0.028 0.000 1.163 137 Y CB -0.593 37.802 38.460 -0.109 0.000 0.988 137 Y HN 0.104 nan 8.280 nan 0.000 0.518 138 S N -0.046 115.652 115.700 -0.003 0.000 2.353 138 S HA -0.216 4.230 4.470 -0.039 0.000 0.222 138 S C 1.947 176.559 174.600 0.020 0.000 1.035 138 S CA 1.731 59.909 58.200 -0.035 0.000 1.025 138 S CB -0.260 62.856 63.200 -0.141 0.000 0.902 138 S HN 0.526 nan 8.310 nan 0.000 0.440 139 E N -0.534 119.680 120.200 0.022 0.000 2.110 139 E HA -0.133 4.194 4.350 -0.039 0.000 0.193 139 E C 1.816 178.465 176.600 0.081 0.000 0.988 139 E CA 1.088 57.515 56.400 0.045 0.000 0.804 139 E CB -0.295 29.427 29.700 0.035 0.000 0.745 139 E HN 0.640 nan 8.360 nan 0.000 0.458 140 F N 1.454 121.383 119.950 -0.035 0.000 2.113 140 F HA -0.150 4.353 4.527 -0.040 0.000 0.297 140 F C 2.158 177.930 175.800 -0.047 0.000 1.103 140 F CA 0.844 58.840 58.000 -0.007 0.000 1.248 140 F CB -0.188 38.842 39.000 0.050 0.000 0.999 140 F HN -0.041 nan 8.300 nan 0.000 0.475 141 L N 0.183 121.358 121.223 -0.080 0.000 2.056 141 L HA 0.145 4.462 4.340 -0.039 0.000 0.207 141 L C 1.788 178.469 176.870 -0.315 0.000 1.078 141 L CA 1.596 56.169 54.840 -0.446 0.000 0.749 141 L CB -1.241 40.421 42.059 -0.662 0.000 0.901 141 L HN 0.458 nan 8.230 nan 0.000 0.433 142 G N -0.440 108.254 108.800 -0.178 0.000 2.611 142 G HA2 -0.430 3.507 3.960 -0.039 0.000 0.301 142 G HA3 -0.430 3.507 3.960 -0.039 0.000 0.301 142 G C 0.803 175.619 174.900 -0.141 0.000 1.233 142 G CA 0.552 45.575 45.100 -0.128 0.000 0.993 142 G HN 0.353 nan 8.290 nan 0.000 0.553 143 K N 1.057 121.379 120.400 -0.130 0.000 2.446 143 K HA 0.159 4.456 4.320 -0.039 0.000 0.203 143 K C 1.130 177.638 176.600 -0.153 0.000 1.027 143 K CA -0.195 56.020 56.287 -0.120 0.000 1.166 143 K CB 0.264 32.714 32.500 -0.084 0.000 0.869 143 K HN 0.325 nan 8.250 nan 0.000 0.504 144 R N 1.309 121.689 120.500 -0.201 0.000 2.539 144 R HA 0.045 4.362 4.340 -0.039 0.000 0.275 144 R C -1.511 174.623 176.300 -0.277 0.000 1.077 144 R CA -1.304 54.669 56.100 -0.211 0.000 1.097 144 R CB 0.359 30.517 30.300 -0.236 0.000 1.018 144 R HN -0.028 nan 8.270 nan 0.000 0.483 145 P HA -0.096 nan 4.420 nan 0.000 0.218 145 P C -0.549 176.276 177.300 -0.791 0.000 1.152 145 P CA 1.187 63.927 63.100 -0.599 0.000 0.826 145 P CB 0.329 31.662 31.700 -0.611 0.000 0.790 146 W N -2.574 118.728 121.300 0.004 0.000 2.962 146 W HA 0.413 5.060 4.660 -0.022 0.000 0.341 146 W C 0.900 177.355 176.519 -0.106 0.000 1.155 146 W CA -1.020 56.366 57.345 0.070 0.000 1.165 146 W CB 0.366 29.914 29.460 0.147 0.000 1.435 146 W HN -0.313 nan 8.180 nan 0.000 0.546 147 F N 1.287 121.384 119.950 0.244 0.000 2.202 147 F HA -0.235 4.267 4.527 -0.042 0.000 0.301 147 F C 2.256 178.085 175.800 0.049 0.000 1.082 147 F CA 2.147 60.189 58.000 0.070 0.000 1.313 147 F CB -0.720 38.325 39.000 0.075 0.000 1.024 147 F HN 0.529 nan 8.300 nan 0.000 0.495 148 A N -0.757 122.211 122.820 0.246 0.000 2.016 148 A HA 0.410 4.706 4.320 -0.039 0.000 0.217 148 A C 1.857 179.485 177.584 0.073 0.000 1.162 148 A CA 1.490 53.619 52.037 0.153 0.000 0.662 148 A CB -0.845 18.239 19.000 0.140 0.000 0.812 148 A HN 0.530 nan 8.150 nan 0.000 0.450 149 G N -1.017 107.832 108.800 0.083 0.000 1.954 149 G HA2 -0.155 3.782 3.960 -0.039 0.000 0.169 149 G HA3 -0.155 3.782 3.960 -0.039 0.000 0.169 149 G C 0.241 175.223 174.900 0.137 0.000 1.013 149 G CA 0.409 45.536 45.100 0.045 0.000 1.258 149 G HN 0.108 nan 8.290 nan 0.000 0.442 150 D N 1.614 122.096 120.400 0.136 0.000 2.149 150 D HA 0.127 4.743 4.640 -0.039 0.000 0.201 150 D C 1.329 177.812 176.300 0.305 0.000 0.972 150 D CA 1.714 55.819 54.000 0.176 0.000 0.835 150 D CB 0.000 40.867 40.800 0.112 0.000 0.966 150 D HN 0.760 nan 8.370 nan 0.000 0.476 151 K N 0.114 120.658 120.400 0.240 0.000 2.203 151 K HA 0.511 4.808 4.320 -0.039 0.000 0.251 151 K C -0.384 176.176 176.600 -0.066 0.000 0.944 151 K CA -0.887 55.484 56.287 0.140 0.000 0.829 151 K CB 2.408 34.958 32.500 0.083 0.000 1.125 151 K HN -0.298 nan 8.250 nan 0.000 0.430 152 V N 2.013 121.584 119.914 -0.572 0.000 2.763 152 V HA 0.099 4.195 4.120 -0.039 0.000 0.306 152 V C 0.525 176.506 176.094 -0.188 0.000 1.059 152 V CA 0.310 62.127 62.300 -0.805 0.000 1.138 152 V CB 0.461 31.604 31.823 -1.132 0.000 0.940 152 V HN 1.094 nan 8.190 nan 0.000 0.489 153 T N 0.776 115.314 114.554 -0.025 0.000 2.838 153 T HA 0.451 4.778 4.350 -0.039 0.000 0.292 153 T C 0.448 175.270 174.700 0.202 0.000 1.113 153 T CA -0.094 62.068 62.100 0.104 0.000 1.008 153 T CB 1.256 70.177 68.868 0.088 0.000 1.259 153 T HN 0.625 nan 8.240 nan 0.000 0.520 154 Y N 1.011 121.390 120.300 0.132 0.000 2.421 154 Y HA 0.101 4.625 4.550 -0.043 0.000 0.292 154 Y C 2.043 178.100 175.900 0.262 0.000 1.136 154 Y CA 1.006 59.178 58.100 0.120 0.000 1.255 154 Y CB -1.256 37.178 38.460 -0.043 0.000 0.991 154 Y HN 0.425 nan 8.280 nan 0.000 0.552 155 V N -1.601 117.960 119.914 -0.588 0.000 2.809 155 V HA -0.158 3.938 4.120 -0.039 0.000 0.256 155 V C 1.722 177.819 176.094 0.005 0.000 1.080 155 V CA 1.803 63.877 62.300 -0.377 0.000 1.102 155 V CB -0.522 31.040 31.823 -0.435 0.000 0.705 155 V HN 0.331 nan 8.190 nan 0.000 0.475 156 D N 0.596 121.124 120.400 0.212 0.000 2.182 156 D HA -0.143 4.474 4.640 -0.039 0.000 0.201 156 D C 1.901 178.301 176.300 0.166 0.000 0.986 156 D CA 1.700 55.935 54.000 0.391 0.000 0.847 156 D CB -0.193 40.906 40.800 0.498 0.000 0.942 156 D HN 0.585 nan 8.370 nan 0.000 0.467 157 F N 0.986 120.995 119.950 0.099 0.000 2.163 157 F HA -0.036 4.466 4.527 -0.041 0.000 0.297 157 F C 2.504 178.308 175.800 0.006 0.000 1.094 157 F CA 0.471 58.481 58.000 0.017 0.000 1.290 157 F CB -0.609 38.455 39.000 0.107 0.000 1.017 157 F HN -0.114 nan 8.300 nan 0.000 0.483 158 L N -0.345 120.999 121.223 0.201 0.000 2.012 158 L HA -0.247 4.070 4.340 -0.039 0.000 0.210 158 L C 2.751 179.596 176.870 -0.042 0.000 1.073 158 L CA 1.385 56.271 54.840 0.077 0.000 0.748 158 L CB -1.222 40.864 42.059 0.046 0.000 0.891 158 L HN 0.158 nan 8.230 nan 0.000 0.431 159 A N -0.737 121.996 122.820 -0.144 0.000 1.873 159 A HA -0.279 4.017 4.320 -0.039 0.000 0.215 159 A C 2.207 179.704 177.584 -0.145 0.000 1.186 159 A CA 1.525 53.332 52.037 -0.384 0.000 0.616 159 A CB -0.977 17.479 19.000 -0.907 0.000 0.823 159 A HN 0.462 nan 8.150 nan 0.000 0.442 160 Y N 1.127 121.408 120.300 -0.032 0.000 2.040 160 Y HA -0.342 4.189 4.550 -0.032 0.000 0.275 160 Y C 2.142 177.995 175.900 -0.079 0.000 1.171 160 Y CA 2.543 60.569 58.100 -0.124 0.000 1.123 160 Y CB -0.549 37.290 38.460 -1.034 0.000 0.963 160 Y HN 0.464 nan 8.280 nan 0.000 0.493 161 D N -0.132 120.234 120.400 -0.057 0.000 2.092 161 D HA -0.234 4.383 4.640 -0.039 0.000 0.193 161 D C 2.052 178.311 176.300 -0.068 0.000 0.994 161 D CA 1.853 55.851 54.000 -0.003 0.000 0.828 161 D CB -0.501 40.411 40.800 0.188 0.000 0.963 161 D HN 0.416 nan 8.370 nan 0.000 0.450 162 I N -0.044 120.492 120.570 -0.057 0.000 2.315 162 I HA -0.097 4.049 4.170 -0.039 0.000 0.248 162 I C 2.091 178.217 176.117 0.014 0.000 1.117 162 I CA 0.853 62.164 61.300 0.020 0.000 1.404 162 I CB -0.177 37.830 38.000 0.012 0.000 1.071 162 I HN 0.133 nan 8.210 nan 0.000 0.419 163 L N -0.107 121.006 121.223 -0.184 0.000 2.046 163 L HA -0.231 4.086 4.340 -0.039 0.000 0.208 163 L C 2.239 179.108 176.870 -0.001 0.000 1.077 163 L CA 1.866 56.621 54.840 -0.140 0.000 0.747 163 L CB -0.838 41.114 42.059 -0.178 0.000 0.896 163 L HN 0.263 nan 8.230 nan 0.000 0.432 164 D N -0.374 119.931 120.400 -0.159 0.000 2.097 164 D HA -0.212 4.405 4.640 -0.039 0.000 0.195 164 D C 2.276 178.634 176.300 0.097 0.000 0.989 164 D CA 1.345 55.293 54.000 -0.087 0.000 0.827 164 D CB 0.085 40.649 40.800 -0.394 0.000 0.966 164 D HN 0.276 nan 8.370 nan 0.000 0.456 165 Q N -1.195 118.661 119.800 0.093 0.000 2.061 165 Q HA -0.199 4.118 4.340 -0.039 0.000 0.204 165 Q C 2.145 178.284 176.000 0.231 0.000 0.984 165 Q CA 1.288 57.188 55.803 0.162 0.000 0.846 165 Q CB -0.299 28.505 28.738 0.111 0.000 0.902 165 Q HN 0.484 nan 8.270 nan 0.000 0.421 166 Y N -0.207 120.178 120.300 0.142 0.000 2.224 166 Y HA -0.234 4.293 4.550 -0.040 0.000 0.289 166 Y C 2.317 178.378 175.900 0.268 0.000 1.146 166 Y CA 1.581 59.793 58.100 0.187 0.000 1.182 166 Y CB -0.321 38.204 38.460 0.107 0.000 0.983 166 Y HN 0.335 nan 8.280 nan 0.000 0.524 167 H N -0.305 118.923 119.070 0.264 0.000 2.387 167 H HA -0.148 4.385 4.556 -0.039 0.000 0.299 167 H C 2.033 177.481 175.328 0.200 0.000 1.090 167 H CA 1.593 57.761 56.048 0.199 0.000 1.332 167 H CB -0.070 29.774 29.762 0.136 0.000 1.386 167 H HN 0.324 nan 8.280 nan 0.000 0.516 168 I N -0.125 120.552 120.570 0.178 0.000 2.286 168 I HA -0.253 3.894 4.170 -0.039 0.000 0.245 168 I C 2.302 178.586 176.117 0.277 0.000 1.104 168 I CA 0.809 62.212 61.300 0.172 0.000 1.397 168 I CB -0.383 37.779 38.000 0.270 0.000 1.072 168 I HN 0.184 nan 8.210 nan 0.000 0.417 169 F N 1.675 121.693 119.950 0.113 0.000 2.134 169 F HA -0.171 4.333 4.527 -0.039 0.000 0.299 169 F C 1.329 177.108 175.800 -0.035 0.000 1.097 169 F CA 1.285 59.185 58.000 -0.168 0.000 1.264 169 F CB 0.284 38.977 39.000 -0.513 0.000 1.001 169 F HN -0.029 nan 8.300 nan 0.000 0.479 170 E N -0.319 119.997 120.200 0.193 0.000 2.621 170 E HA 0.285 4.612 4.350 -0.039 0.000 0.263 170 E C -2.275 174.429 176.600 0.173 0.000 1.033 170 E CA -2.866 53.616 56.400 0.137 0.000 0.778 170 E CB 1.060 30.916 29.700 0.260 0.000 1.426 170 E HN -0.081 nan 8.360 nan 0.000 0.394 171 P HA -0.121 nan 4.420 nan 0.000 0.221 171 P C 0.321 177.749 177.300 0.213 0.000 1.145 171 P CA 1.160 64.292 63.100 0.054 0.000 0.795 171 P CB 0.311 31.999 31.700 -0.021 0.000 0.775 172 K N -1.083 119.423 120.400 0.177 0.000 2.374 172 K HA 0.048 4.345 4.320 -0.039 0.000 0.196 172 K C 1.731 178.443 176.600 0.186 0.000 1.023 172 K CA 0.351 56.736 56.287 0.164 0.000 1.103 172 K CB -0.458 32.102 32.500 0.099 0.000 0.848 172 K HN 0.271 nan 8.250 nan 0.000 0.528 173 C N 0.019 119.469 119.300 0.249 0.000 2.430 173 C HA 0.033 4.470 4.460 -0.039 0.000 0.288 173 C C 1.508 176.670 174.990 0.287 0.000 1.448 173 C CA 0.103 59.277 59.018 0.260 0.000 1.784 173 C CB -0.735 27.176 27.740 0.284 0.000 1.776 173 C HN 0.207 nan 8.230 nan 0.000 0.547 174 L N 0.696 122.048 121.223 0.214 0.000 2.693 174 L HA 0.266 4.583 4.340 -0.039 0.000 0.235 174 L C 1.739 178.680 176.870 0.118 0.000 1.127 174 L CA 0.967 55.919 54.840 0.187 0.000 0.914 174 L CB -0.552 41.463 42.059 -0.073 0.000 1.193 174 L HN 0.179 nan 8.230 nan 0.000 0.502 175 D N 0.593 121.034 120.400 0.068 0.000 2.149 175 D HA -0.127 4.490 4.640 -0.039 0.000 0.198 175 D C 2.060 178.284 176.300 -0.128 0.000 0.990 175 D CA 1.463 55.459 54.000 -0.007 0.000 0.839 175 D CB 0.195 41.001 40.800 0.010 0.000 0.948 175 D HN 0.280 nan 8.370 nan 0.000 0.460 176 A N -0.522 122.108 122.820 -0.316 0.000 2.208 176 A HA 0.062 4.359 4.320 -0.039 0.000 0.209 176 A C 0.147 177.208 177.584 -0.872 0.000 1.161 176 A CA 0.105 51.734 52.037 -0.680 0.000 0.782 176 A CB -0.259 18.171 19.000 -0.951 0.000 0.816 176 A HN 0.095 nan 8.150 nan 0.000 0.477 177 F N -0.725 119.229 119.950 0.006 0.000 2.531 177 F HA 0.343 4.846 4.527 -0.039 0.000 0.333 177 F C -1.990 173.809 175.800 -0.002 0.000 1.292 177 F CA -2.565 55.437 58.000 0.004 0.000 1.184 177 F CB 1.007 40.016 39.000 0.014 0.000 1.426 177 F HN -0.022 nan 8.300 nan 0.000 0.559 178 P HA -0.214 nan 4.420 nan 0.000 0.216 178 P C 1.492 178.833 177.300 0.067 0.000 1.150 178 P CA 1.597 64.731 63.100 0.057 0.000 0.843 178 P CB 0.166 31.878 31.700 0.020 0.000 0.787 179 N N 0.661 119.405 118.700 0.073 0.000 2.104 179 N HA -0.172 4.545 4.740 -0.039 0.000 0.190 179 N C 1.713 177.269 175.510 0.077 0.000 1.024 179 N CA 1.578 54.652 53.050 0.039 0.000 0.853 179 N CB -1.543 36.941 38.487 -0.005 0.000 1.008 179 N HN 0.214 nan 8.380 nan 0.000 0.424 180 L N 0.060 121.352 121.223 0.116 0.000 2.056 180 L HA -0.018 4.299 4.340 -0.039 0.000 0.207 180 L C 2.547 179.519 176.870 0.171 0.000 1.078 180 L CA 1.179 56.111 54.840 0.154 0.000 0.749 180 L CB -0.395 41.730 42.059 0.110 0.000 0.901 180 L HN 0.158 nan 8.230 nan 0.000 0.433 181 K N 0.031 120.490 120.400 0.098 0.000 2.103 181 K HA -0.185 4.112 4.320 -0.039 0.000 0.207 181 K C 1.665 178.308 176.600 0.071 0.000 1.048 181 K CA 1.544 57.862 56.287 0.051 0.000 0.930 181 K CB -0.199 32.315 32.500 0.023 0.000 0.716 181 K HN 0.278 nan 8.250 nan 0.000 0.444 182 D N 0.359 120.799 120.400 0.066 0.000 2.144 182 D HA -0.146 4.471 4.640 -0.039 0.000 0.200 182 D C 1.592 177.904 176.300 0.020 0.000 0.978 182 D CA 0.776 54.792 54.000 0.027 0.000 0.833 182 D CB -0.242 40.554 40.800 -0.006 0.000 0.961 182 D HN 0.104 nan 8.370 nan 0.000 0.470 183 F N 1.366 121.288 119.950 -0.046 0.000 2.102 183 F HA -0.100 4.404 4.527 -0.038 0.000 0.298 183 F C 2.001 177.885 175.800 0.141 0.000 1.105 183 F CA 1.126 59.103 58.000 -0.038 0.000 1.239 183 F CB -0.363 38.636 39.000 -0.002 0.000 0.991 183 F HN -0.123 nan 8.300 nan 0.000 0.474 184 L N 0.171 121.443 121.223 0.081 0.000 2.046 184 L HA -0.204 4.113 4.340 -0.039 0.000 0.208 184 L C 2.836 179.778 176.870 0.119 0.000 1.077 184 L CA 1.279 56.208 54.840 0.147 0.000 0.747 184 L CB -1.318 40.872 42.059 0.218 0.000 0.896 184 L HN 0.299 nan 8.230 nan 0.000 0.432 185 A N -0.104 122.752 122.820 0.060 0.000 1.898 185 A HA -0.218 4.079 4.320 -0.039 0.000 0.216 185 A C 2.436 180.012 177.584 -0.013 0.000 1.181 185 A CA 1.508 53.571 52.037 0.042 0.000 0.620 185 A CB -0.526 18.494 19.000 0.034 0.000 0.819 185 A HN 0.315 nan 8.150 nan 0.000 0.442 186 R N -1.730 118.720 120.500 -0.085 0.000 2.081 186 R HA -0.152 4.165 4.340 -0.039 0.000 0.235 186 R C 1.937 178.240 176.300 0.005 0.000 1.131 186 R CA 1.775 57.812 56.100 -0.105 0.000 0.960 186 R CB -0.420 29.678 30.300 -0.337 0.000 0.856 186 R HN 0.512 nan 8.270 nan 0.000 0.436 187 F N 1.752 121.565 119.950 -0.228 0.000 2.051 187 F HA -0.160 4.348 4.527 -0.032 0.000 0.296 187 F C 1.876 177.502 175.800 -0.290 0.000 1.122 187 F CA 1.858 59.689 58.000 -0.282 0.000 1.201 187 F CB -0.151 38.481 39.000 -0.612 0.000 0.978 187 F HN 0.051 nan 8.300 nan 0.000 0.472 188 E N -0.434 119.709 120.200 -0.095 0.000 2.265 188 E HA -0.142 4.185 4.350 -0.039 0.000 0.196 188 E C 2.224 178.752 176.600 -0.120 0.000 0.996 188 E CA 0.752 57.093 56.400 -0.098 0.000 0.832 188 E CB -0.522 29.222 29.700 0.073 0.000 0.756 188 E HN 0.590 nan 8.360 nan 0.000 0.491 189 G N 0.694 109.437 108.800 -0.095 0.000 2.712 189 G HA2 0.003 3.940 3.960 -0.039 0.000 0.212 189 G HA3 0.003 3.940 3.960 -0.039 0.000 0.212 189 G C 0.592 175.447 174.900 -0.075 0.000 1.142 189 G CA -0.297 44.766 45.100 -0.061 0.000 0.789 189 G HN 0.029 nan 8.290 nan 0.000 0.535 190 L N 1.263 122.401 121.223 -0.143 0.000 2.500 190 L HA 0.095 4.412 4.340 -0.039 0.000 0.272 190 L C 1.836 178.652 176.870 -0.091 0.000 1.149 190 L CA -0.475 54.298 54.840 -0.112 0.000 0.897 190 L CB 0.675 42.606 42.059 -0.213 0.000 1.178 190 L HN 0.058 nan 8.230 nan 0.000 0.473 191 K N 2.640 123.011 120.400 -0.049 0.000 2.066 191 K HA -0.268 4.029 4.320 -0.039 0.000 0.221 191 K C 1.793 178.365 176.600 -0.045 0.000 1.056 191 K CA 1.976 58.235 56.287 -0.047 0.000 0.950 191 K CB 0.035 32.505 32.500 -0.050 0.000 0.726 191 K HN 0.548 nan 8.250 nan 0.000 0.456 192 K N 0.197 120.566 120.400 -0.052 0.000 2.148 192 K HA -0.087 4.210 4.320 -0.039 0.000 0.204 192 K C 2.116 178.725 176.600 0.015 0.000 1.050 192 K CA 0.758 57.028 56.287 -0.029 0.000 0.942 192 K CB -0.188 32.272 32.500 -0.066 0.000 0.724 192 K HN 0.238 nan 8.250 nan 0.000 0.446 193 I N 0.789 121.338 120.570 -0.035 0.000 2.202 193 I HA -0.184 3.962 4.170 -0.039 0.000 0.242 193 I C 2.534 178.627 176.117 -0.041 0.000 1.091 193 I CA 1.074 62.342 61.300 -0.054 0.000 1.368 193 I CB -1.431 36.356 38.000 -0.354 0.000 1.058 193 I HN 0.099 nan 8.210 nan 0.000 0.410 194 S N 0.752 116.405 115.700 -0.078 0.000 2.370 194 S HA -0.179 4.267 4.470 -0.039 0.000 0.226 194 S C 2.210 176.776 174.600 -0.057 0.000 1.033 194 S CA 1.702 59.856 58.200 -0.075 0.000 1.011 194 S CB -0.175 62.990 63.200 -0.058 0.000 0.852 194 S HN 0.491 nan 8.310 nan 0.000 0.457 195 A N 0.017 122.829 122.820 -0.013 0.000 1.898 195 A HA -0.025 4.272 4.320 -0.039 0.000 0.216 195 A C 2.034 179.652 177.584 0.057 0.000 1.181 195 A CA 1.618 53.662 52.037 0.012 0.000 0.620 195 A CB -1.175 17.838 19.000 0.021 0.000 0.819 195 A HN 0.728 nan 8.150 nan 0.000 0.442 196 Y N 0.435 120.698 120.300 -0.061 0.000 2.165 196 Y HA -0.210 4.327 4.550 -0.021 0.000 0.286 196 Y C 2.238 178.045 175.900 -0.156 0.000 1.155 196 Y CA 1.977 60.059 58.100 -0.031 0.000 1.164 196 Y CB -0.503 37.972 38.460 0.025 0.000 0.978 196 Y HN 0.300 nan 8.280 nan 0.000 0.513 197 M N -0.178 119.126 119.600 -0.494 0.000 2.267 197 M HA -0.231 4.226 4.480 -0.039 0.000 0.263 197 M C 1.634 177.586 176.300 -0.581 0.000 1.063 197 M CA 1.818 56.497 55.300 -1.034 0.000 1.090 197 M CB -0.186 31.974 32.600 -0.734 0.000 1.392 197 M HN 0.096 nan 8.290 nan 0.000 0.422 198 K N -0.178 120.062 120.400 -0.265 0.000 2.374 198 K HA 0.087 4.384 4.320 -0.039 0.000 0.196 198 K C 0.741 177.306 176.600 -0.058 0.000 1.023 198 K CA -0.055 56.158 56.287 -0.123 0.000 1.103 198 K CB 0.299 32.758 32.500 -0.069 0.000 0.848 198 K HN 0.303 nan 8.250 nan 0.000 0.528 199 S N -0.042 115.622 115.700 -0.059 0.000 2.669 199 S HA 0.050 4.496 4.470 -0.039 0.000 0.270 199 S C 1.282 175.910 174.600 0.046 0.000 1.225 199 S CA -0.349 57.865 58.200 0.023 0.000 0.991 199 S CB 1.605 64.867 63.200 0.103 0.000 0.987 199 S HN 0.163 nan 8.310 nan 0.000 0.552 200 S N 0.716 116.454 115.700 0.063 0.000 2.507 200 S HA -0.014 4.433 4.470 -0.039 0.000 0.235 200 S C 1.466 176.122 174.600 0.094 0.000 0.988 200 S CA 0.156 58.395 58.200 0.066 0.000 0.944 200 S CB -0.487 62.742 63.200 0.049 0.000 0.762 200 S HN 0.768 nan 8.310 nan 0.000 0.526 201 R N -0.818 119.771 120.500 0.148 0.000 2.240 201 R HA 0.192 4.509 4.340 -0.039 0.000 0.203 201 R C -0.030 176.398 176.300 0.212 0.000 1.011 201 R CA 0.057 56.297 56.100 0.233 0.000 1.007 201 R CB -0.157 30.400 30.300 0.429 0.000 0.911 201 R HN 0.470 nan 8.270 nan 0.000 0.468 202 Y N 1.571 121.785 120.300 -0.144 0.000 2.511 202 Y HA 0.095 4.620 4.550 -0.041 0.000 0.332 202 Y C -0.190 175.677 175.900 -0.054 0.000 1.177 202 Y CA -0.130 57.777 58.100 -0.322 0.000 1.422 202 Y CB 0.450 38.662 38.460 -0.414 0.000 1.271 202 Y HN -0.060 nan 8.280 nan 0.000 0.550 203 L N 6.453 127.405 121.223 -0.452 0.000 2.454 203 L HA 0.240 4.557 4.340 -0.039 0.000 0.258 203 L C 0.314 176.857 176.870 -0.545 0.000 1.025 203 L CA 0.049 54.695 54.840 -0.324 0.000 0.901 203 L CB 0.828 42.839 42.059 -0.079 0.000 1.210 203 L HN 0.861 nan 8.230 nan 0.000 0.457 204 S N 0.602 115.953 115.700 -0.582 0.000 2.470 204 S HA 0.114 4.561 4.470 -0.039 0.000 0.222 204 S C 0.710 175.114 174.600 -0.328 0.000 1.024 204 S CA 0.573 58.479 58.200 -0.489 0.000 0.931 204 S CB 0.054 63.138 63.200 -0.192 0.000 0.791 204 S HN 0.681 nan 8.310 nan 0.000 0.513 205 T N -0.495 113.913 114.554 -0.244 0.000 2.868 205 T HA 0.623 4.949 4.350 -0.039 0.000 0.306 205 T C -3.502 171.096 174.700 -0.170 0.000 1.224 205 T CA -1.832 60.133 62.100 -0.225 0.000 1.012 205 T CB 1.593 70.335 68.868 -0.209 0.000 1.221 205 T HN -0.007 nan 8.240 nan 0.000 0.499 206 P HA 0.380 nan 4.420 nan 0.000 0.274 206 P C 0.568 177.712 177.300 -0.260 0.000 1.231 206 P CA -0.580 62.383 63.100 -0.230 0.000 0.790 206 P CB 1.113 32.706 31.700 -0.178 0.000 0.951 207 I N -0.073 120.255 120.570 -0.404 0.000 2.480 207 I HA -0.052 4.095 4.170 -0.039 0.000 0.251 207 I C 0.776 176.555 176.117 -0.563 0.000 1.124 207 I CA 1.077 62.037 61.300 -0.567 0.000 1.444 207 I CB -0.219 37.288 38.000 -0.821 0.000 1.098 207 I HN 0.166 nan 8.210 nan 0.000 0.428 208 F N 0.240 120.153 119.950 -0.061 0.000 2.557 208 F HA 0.358 4.863 4.527 -0.037 0.000 0.336 208 F C 0.970 176.732 175.800 -0.063 0.000 1.058 208 F CA -1.439 56.565 58.000 0.007 0.000 0.988 208 F CB 0.767 39.798 39.000 0.051 0.000 1.275 208 F HN -0.196 nan 8.300 nan 0.000 0.488 209 S N 0.444 116.258 115.700 0.190 0.000 2.624 209 S HA 0.207 4.654 4.470 -0.039 0.000 0.263 209 S C 0.781 175.330 174.600 -0.086 0.000 1.287 209 S CA -0.715 57.459 58.200 -0.045 0.000 0.990 209 S CB 0.696 63.783 63.200 -0.188 0.000 0.950 209 S HN 0.581 nan 8.310 nan 0.000 0.561 210 K N 0.100 120.438 120.400 -0.104 0.000 2.360 210 K HA -0.028 4.268 4.320 -0.039 0.000 0.201 210 K C 1.734 178.305 176.600 -0.048 0.000 1.046 210 K CA 0.524 56.792 56.287 -0.030 0.000 0.945 210 K CB -0.687 31.875 32.500 0.103 0.000 0.750 210 K HN 0.573 nan 8.250 nan 0.000 0.464 211 L N 1.139 122.206 121.223 -0.260 0.000 2.093 211 L HA -0.068 4.249 4.340 -0.039 0.000 0.208 211 L C 1.162 177.827 176.870 -0.342 0.000 1.085 211 L CA 0.394 55.020 54.840 -0.356 0.000 0.755 211 L CB -0.237 41.526 42.059 -0.493 0.000 0.904 211 L HN 0.051 nan 8.230 nan 0.000 0.435 212 A N -0.848 121.622 122.820 -0.583 0.000 2.366 212 A HA 0.031 4.328 4.320 -0.039 0.000 0.250 212 A C 0.789 178.059 177.584 -0.524 0.000 1.099 212 A CA -0.107 51.336 52.037 -0.990 0.000 0.794 212 A CB 0.247 18.766 19.000 -0.802 0.000 1.056 212 A HN 0.382 nan 8.150 nan 0.000 0.499 213 Q N -1.464 118.007 119.800 -0.549 0.000 2.356 213 Q HA 0.075 4.392 4.340 -0.039 0.000 0.205 213 Q C -0.739 174.951 176.000 -0.518 0.000 0.901 213 Q CA 0.364 55.872 55.803 -0.491 0.000 0.938 213 Q CB 0.527 28.915 28.738 -0.584 0.000 1.081 213 Q HN 0.694 nan 8.270 nan 0.000 0.517 214 W N 0.042 121.010 121.300 -0.553 0.000 3.138 214 W HA 0.339 4.975 4.660 -0.040 0.000 0.331 214 W C -0.140 176.351 176.519 -0.048 0.000 1.166 214 W CA -0.574 56.569 57.345 -0.337 0.000 1.212 214 W CB 1.341 30.612 29.460 -0.314 0.000 1.399 214 W HN -0.112 nan 8.180 nan 0.000 0.514 215 S N 3.644 118.640 115.700 -1.173 0.000 3.550 215 S HA -0.322 4.125 4.470 -0.039 0.000 0.372 215 S C 0.496 174.846 174.600 -0.417 0.000 0.966 215 S CA 1.655 59.268 58.200 -0.978 0.000 1.229 215 S CB -1.399 60.940 63.200 -1.436 0.000 0.917 215 S HN 0.726 nan 8.310 nan 0.000 0.496 216 N N 0.807 119.318 118.700 -0.316 0.000 2.236 216 N HA 0.235 4.952 4.740 -0.039 0.000 0.196 216 N C -0.035 175.385 175.510 -0.149 0.000 1.114 216 N CA -0.030 52.908 53.050 -0.185 0.000 0.859 216 N CB 0.351 38.727 38.487 -0.186 0.000 0.982 216 N HN 0.728 nan 8.380 nan 0.000 0.493 217 K N 0.000 120.294 120.400 -0.177 0.000 2.780 217 K HA 0.000 4.297 4.320 -0.039 0.000 0.191 217 K CA 0.000 56.208 56.287 -0.131 0.000 0.838 217 K CB 0.000 32.432 32.500 -0.113 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543