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 3gst_1_A DATA FIRST_RESID 1 DATA SEQUENCE PMILGYWNVR GLTHPIRLLL 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 0.000 177.353 177.300 0.089 0.000 1.155 1 P CA 0.000 63.139 63.100 0.064 0.000 0.800 1 P CB 0.000 31.726 31.700 0.044 0.000 0.726 2 M N 0.455 120.130 119.600 0.126 0.000 2.242 2 M HA 0.389 4.873 4.480 0.007 0.000 0.344 2 M C -0.126 176.269 176.300 0.158 0.000 1.140 2 M CA -0.174 55.210 55.300 0.140 0.000 1.160 2 M CB 0.407 33.100 32.600 0.155 0.000 1.491 2 M HN 0.206 nan 8.290 nan 0.000 0.459 3 I N 3.436 124.097 120.570 0.151 0.000 2.362 3 I HA 0.287 4.461 4.170 0.007 0.000 0.289 3 I C -0.955 175.247 176.117 0.141 0.000 0.994 3 I CA -0.771 60.627 61.300 0.163 0.000 1.158 3 I CB 1.579 39.699 38.000 0.199 0.000 1.315 3 I HN 0.440 nan 8.210 nan 0.000 0.451 4 L N 6.901 128.177 121.223 0.087 0.000 2.272 4 L HA 0.774 5.118 4.340 0.007 0.000 0.289 4 L C 0.066 176.785 176.870 -0.253 0.000 1.032 4 L CA 0.188 54.989 54.840 -0.064 0.000 0.810 4 L CB 1.162 43.221 42.059 -0.001 0.000 1.205 4 L HN 0.593 nan 8.230 nan 0.000 0.422 5 G N 3.517 111.858 108.800 -0.766 0.000 2.416 5 G HA2 0.575 4.539 3.960 0.007 0.000 0.329 5 G HA3 0.575 4.539 3.960 0.007 0.000 0.329 5 G C -2.003 172.607 174.900 -0.484 0.000 1.173 5 G CA -0.260 44.344 45.100 -0.828 0.000 0.929 5 G HN 0.628 nan 8.290 nan 0.000 0.475 6 Y N -0.062 120.021 120.300 -0.361 0.000 2.814 6 Y HA 0.423 4.977 4.550 0.007 0.000 0.348 6 Y C -1.113 174.655 175.900 -0.221 0.000 1.245 6 Y CA -1.826 56.054 58.100 -0.366 0.000 1.086 6 Y CB 0.630 38.976 38.460 -0.190 0.000 1.373 6 Y HN 0.689 nan 8.280 nan 0.000 0.451 7 W N 2.781 123.640 121.300 -0.736 0.000 2.089 7 W HA 0.151 4.815 4.660 0.006 0.000 0.355 7 W C 0.930 177.392 176.519 -0.094 0.000 1.305 7 W CA 0.499 57.596 57.345 -0.412 0.000 1.281 7 W CB 0.346 29.429 29.460 -0.628 0.000 1.183 7 W HN 0.617 nan 8.180 nan 0.000 0.604 8 N N 0.469 119.323 118.700 0.257 0.000 3.091 8 N HA 0.250 4.994 4.740 0.007 0.000 0.301 8 N C -0.950 174.642 175.510 0.137 0.000 1.325 8 N CA -0.440 52.711 53.050 0.168 0.000 1.143 8 N CB -0.120 38.446 38.487 0.130 0.000 1.450 8 N HN 0.248 nan 8.380 nan 0.000 0.542 9 V N -3.481 116.545 119.914 0.186 0.000 3.159 9 V HA 0.415 4.539 4.120 0.007 0.000 0.308 9 V C 1.084 177.299 176.094 0.201 0.000 1.190 9 V CA -1.210 61.166 62.300 0.126 0.000 1.037 9 V CB 1.921 33.790 31.823 0.076 0.000 1.060 9 V HN 0.199 nan 8.190 nan 0.000 0.437 10 R N 1.183 121.704 120.500 0.036 0.000 2.066 10 R HA 0.185 4.529 4.340 0.007 0.000 0.232 10 R C 1.571 177.902 176.300 0.052 0.000 1.131 10 R CA 2.138 58.227 56.100 -0.020 0.000 0.955 10 R CB -0.928 29.231 30.300 -0.236 0.000 0.851 10 R HN 1.792 nan 8.270 nan 0.000 0.432 11 G N 0.772 109.592 108.800 0.033 0.000 2.698 11 G HA2 -0.384 3.580 3.960 0.007 0.000 0.337 11 G HA3 -0.384 3.580 3.960 0.007 0.000 0.337 11 G C 0.455 175.364 174.900 0.015 0.000 1.286 11 G CA 1.045 46.212 45.100 0.113 0.000 1.000 11 G HN 0.474 nan 8.290 nan 0.000 0.547 12 L N -1.927 119.299 121.223 0.006 0.000 2.769 12 L HA 0.589 4.933 4.340 0.007 0.000 0.240 12 L C 1.816 178.568 176.870 -0.197 0.000 1.163 12 L CA 1.378 56.186 54.840 -0.055 0.000 0.962 12 L CB 0.008 42.080 42.059 0.022 0.000 1.258 12 L HN 0.305 nan 8.230 nan 0.000 0.513 13 T N -2.103 112.223 114.554 -0.380 0.000 3.086 13 T HA 0.043 4.397 4.350 0.007 0.000 0.250 13 T C 1.418 176.077 174.700 -0.068 0.000 1.074 13 T CA 0.485 62.352 62.100 -0.388 0.000 0.988 13 T CB -0.326 68.001 68.868 -0.901 0.000 0.988 13 T HN 0.393 nan 8.240 nan 0.000 0.530 14 H N 2.539 121.573 119.070 -0.059 0.000 2.319 14 H HA -0.048 4.512 4.556 0.006 0.000 0.297 14 H C -0.816 174.596 175.328 0.141 0.000 1.097 14 H CA 1.563 57.655 56.048 0.075 0.000 1.285 14 H CB -0.954 28.877 29.762 0.115 0.000 1.368 14 H HN 0.257 nan 8.280 nan 0.000 0.495 15 P HA -0.145 nan 4.420 nan 0.000 0.216 15 P C 1.495 178.833 177.300 0.065 0.000 1.153 15 P CA 1.571 64.789 63.100 0.197 0.000 0.858 15 P CB -0.027 31.779 31.700 0.177 0.000 0.789 16 I N -1.025 119.528 120.570 -0.028 0.000 2.202 16 I HA -0.214 3.960 4.170 0.007 0.000 0.242 16 I C 2.582 178.580 176.117 -0.199 0.000 1.091 16 I CA 1.391 62.613 61.300 -0.131 0.000 1.368 16 I CB -0.482 37.432 38.000 -0.143 0.000 1.058 16 I HN -0.163 nan 8.210 nan 0.000 0.410 17 R N 0.805 121.221 120.500 -0.140 0.000 2.096 17 R HA -0.178 4.166 4.340 0.007 0.000 0.240 17 R C 2.335 178.466 176.300 -0.281 0.000 1.139 17 R CA 1.466 57.462 56.100 -0.174 0.000 0.952 17 R CB -0.594 29.754 30.300 0.079 0.000 0.854 17 R HN 0.330 nan 8.270 nan 0.000 0.436 18 L N 0.494 121.657 121.223 -0.101 0.000 2.046 18 L HA -0.198 4.146 4.340 0.007 0.000 0.208 18 L C 2.548 179.441 176.870 0.038 0.000 1.077 18 L CA 1.122 55.983 54.840 0.035 0.000 0.747 18 L CB -0.460 41.819 42.059 0.367 0.000 0.896 18 L HN 0.250 nan 8.230 nan 0.000 0.432 19 L N -0.379 120.745 121.223 -0.165 0.000 2.056 19 L HA -0.200 4.144 4.340 0.007 0.000 0.207 19 L C 2.557 179.216 176.870 -0.352 0.000 1.078 19 L CA 1.296 55.840 54.840 -0.493 0.000 0.749 19 L CB -0.095 41.581 42.059 -0.638 0.000 0.901 19 L HN 0.260 nan 8.230 nan 0.000 0.433 20 L N -0.502 120.475 121.223 -0.410 0.000 2.042 20 L HA -0.247 4.097 4.340 0.007 0.000 0.210 20 L C 2.714 179.375 176.870 -0.347 0.000 1.076 20 L CA 1.235 55.768 54.840 -0.511 0.000 0.749 20 L CB -0.496 40.949 42.059 -1.022 0.000 0.893 20 L HN 0.294 nan 8.230 nan 0.000 0.432 21 E N -0.716 119.292 120.200 -0.321 0.000 2.047 21 E HA -0.246 4.108 4.350 0.007 0.000 0.191 21 E C 2.032 178.574 176.600 -0.097 0.000 0.987 21 E CA 1.284 57.563 56.400 -0.201 0.000 0.799 21 E CB -0.425 28.994 29.700 -0.469 0.000 0.752 21 E HN 0.478 nan 8.360 nan 0.000 0.449 22 Y N 2.129 122.330 120.300 -0.164 0.000 2.207 22 Y HA -0.208 4.346 4.550 0.007 0.000 0.287 22 Y C 2.228 178.021 175.900 -0.177 0.000 1.156 22 Y CA 2.174 60.212 58.100 -0.104 0.000 1.182 22 Y CB -0.145 38.351 38.460 0.061 0.000 0.979 22 Y HN 0.054 nan 8.280 nan 0.000 0.521 23 T N -3.549 110.865 114.554 -0.232 0.000 3.144 23 T HA 0.094 4.448 4.350 0.007 0.000 0.249 23 T C 0.317 174.804 174.700 -0.355 0.000 1.089 23 T CA 0.395 62.217 62.100 -0.463 0.000 0.989 23 T CB -0.328 67.979 68.868 -0.935 0.000 0.992 23 T HN 0.338 nan 8.240 nan 0.000 0.540 24 D N 1.357 121.627 120.400 -0.217 0.000 2.751 24 D HA -0.129 4.515 4.640 0.007 0.000 0.233 24 D C -0.506 175.772 176.300 -0.037 0.000 1.149 24 D CA 0.651 54.590 54.000 -0.101 0.000 0.682 24 D CB -1.550 39.195 40.800 -0.091 0.000 1.068 24 D HN 0.507 nan 8.370 nan 0.000 0.429 25 S N -0.127 115.553 115.700 -0.032 0.000 2.576 25 S HA 0.283 4.757 4.470 0.007 0.000 0.276 25 S C 0.530 175.248 174.600 0.198 0.000 1.339 25 S CA -0.496 57.742 58.200 0.063 0.000 1.039 25 S CB 1.217 64.420 63.200 0.005 0.000 0.902 25 S HN 0.176 nan 8.310 nan 0.000 0.516 26 S N 3.242 119.037 115.700 0.159 0.000 2.439 26 S HA 0.514 4.988 4.470 0.007 0.000 0.282 26 S C -0.605 174.119 174.600 0.206 0.000 1.170 26 S CA -0.705 57.571 58.200 0.127 0.000 1.054 26 S CB -0.389 62.851 63.200 0.066 0.000 0.956 26 S HN 0.679 nan 8.310 nan 0.000 0.490 27 Y N -0.162 120.140 120.300 0.002 0.000 2.581 27 Y HA 0.676 5.231 4.550 0.007 0.000 0.337 27 Y C -0.965 174.940 175.900 0.008 0.000 1.108 27 Y CA -1.322 56.783 58.100 0.007 0.000 1.033 27 Y CB 0.995 39.453 38.460 -0.004 0.000 1.318 27 Y HN 0.623 nan 8.280 nan 0.000 0.459 28 E N 1.761 121.955 120.200 -0.009 0.000 2.244 28 E HA 0.614 4.968 4.350 0.007 0.000 0.266 28 E C -1.426 175.209 176.600 0.060 0.000 0.914 28 E CA -1.064 55.288 56.400 -0.080 0.000 0.794 28 E CB 3.000 32.679 29.700 -0.034 0.000 1.210 28 E HN 0.792 nan 8.360 nan 0.000 0.414 29 E N 0.778 120.989 120.200 0.018 0.000 2.227 29 E HA 0.320 4.674 4.350 0.007 0.000 0.268 29 E C -1.165 175.412 176.600 -0.040 0.000 0.907 29 E CA -0.961 55.466 56.400 0.044 0.000 0.786 29 E CB 2.410 32.164 29.700 0.089 0.000 1.191 29 E HN 0.287 nan 8.360 nan 0.000 0.411 30 K N 2.297 122.633 120.400 -0.108 0.000 2.464 30 K HA 0.284 4.608 4.320 0.007 0.000 0.252 30 K C -0.856 175.531 176.600 -0.355 0.000 1.000 30 K CA -0.394 55.734 56.287 -0.264 0.000 0.951 30 K CB 0.690 32.995 32.500 -0.324 0.000 1.183 30 K HN 0.283 nan 8.250 nan 0.000 0.445 31 R N 3.889 124.234 120.500 -0.257 0.000 2.280 31 R HA 0.175 4.519 4.340 0.007 0.000 0.326 31 R C -0.853 175.363 176.300 -0.140 0.000 1.080 31 R CA -0.654 55.368 56.100 -0.129 0.000 1.002 31 R CB 0.387 30.686 30.300 -0.001 0.000 1.136 31 R HN 0.452 nan 8.270 nan 0.000 0.509 32 Y N 1.092 121.357 120.300 -0.058 0.000 2.425 32 Y HA 0.185 4.739 4.550 0.006 0.000 0.331 32 Y C 0.998 177.036 175.900 0.229 0.000 1.157 32 Y CA -0.184 57.922 58.100 0.011 0.000 1.372 32 Y CB 0.736 39.051 38.460 -0.241 0.000 1.253 32 Y HN 0.519 nan 8.280 nan 0.000 0.536 33 A N 4.818 127.876 122.820 0.396 0.000 2.306 33 A HA 0.685 5.009 4.320 0.007 0.000 0.330 33 A C -0.583 177.243 177.584 0.404 0.000 1.146 33 A CA -0.906 51.335 52.037 0.339 0.000 0.827 33 A CB 0.944 20.059 19.000 0.192 0.000 1.178 33 A HN 0.846 nan 8.150 nan 0.000 0.490 34 M N 2.190 121.932 119.600 0.236 0.000 2.336 34 M HA 0.525 5.009 4.480 0.007 0.000 0.342 34 M C 0.607 176.964 176.300 0.096 0.000 1.128 34 M CA -0.319 55.045 55.300 0.106 0.000 1.016 34 M CB 1.301 33.790 32.600 -0.185 0.000 1.665 34 M HN 0.877 nan 8.290 nan 0.000 0.445 35 G N 2.578 111.438 108.800 0.099 0.000 2.716 35 G HA2 0.124 4.088 3.960 0.007 0.000 0.251 35 G HA3 0.124 4.088 3.960 0.007 0.000 0.251 35 G C -0.548 174.365 174.900 0.021 0.000 1.224 35 G CA -0.503 44.628 45.100 0.052 0.000 0.891 35 G HN 0.744 nan 8.290 nan 0.000 0.561 36 D N -0.345 120.016 120.400 -0.065 0.000 2.348 36 D HA 0.459 5.103 4.640 0.007 0.000 0.249 36 D C 0.924 176.918 176.300 -0.512 0.000 1.110 36 D CA 0.139 54.034 54.000 -0.175 0.000 0.967 36 D CB 1.342 42.067 40.800 -0.124 0.000 1.139 36 D HN 0.519 nan 8.370 nan 0.000 0.466 37 A N 1.384 123.706 122.820 -0.831 0.000 2.492 37 A HA 0.194 4.518 4.320 0.007 0.000 0.236 37 A C -1.386 175.893 177.584 -0.509 0.000 1.078 37 A CA -0.468 50.850 52.037 -1.198 0.000 0.773 37 A CB -0.152 18.474 19.000 -0.625 0.000 1.023 37 A HN 0.423 nan 8.150 nan 0.000 0.504 38 P HA 0.019 nan 4.420 nan 0.000 0.245 38 P C 0.220 177.346 177.300 -0.290 0.000 1.203 38 P CA 0.856 63.750 63.100 -0.343 0.000 0.792 38 P CB 0.122 31.755 31.700 -0.112 0.000 0.997 39 D N -1.059 119.194 120.400 -0.245 0.000 2.162 39 D HA -0.179 4.465 4.640 0.007 0.000 0.203 39 D C 0.166 176.517 176.300 0.085 0.000 0.967 39 D CA 0.209 54.184 54.000 -0.041 0.000 0.840 39 D CB -1.314 39.471 40.800 -0.024 0.000 0.972 39 D HN 0.100 nan 8.370 nan 0.000 0.482 40 Y N 0.997 121.293 120.300 -0.007 0.000 3.057 40 Y HA -0.207 4.347 4.550 0.007 0.000 0.192 40 Y C -0.137 175.760 175.900 -0.005 0.000 1.448 40 Y CA -0.158 57.928 58.100 -0.024 0.000 1.065 40 Y CB -2.615 35.820 38.460 -0.042 0.000 1.369 40 Y HN 0.044 nan 8.280 nan 0.000 0.460 41 D N 0.792 121.259 120.400 0.111 0.000 2.531 41 D HA 0.115 4.759 4.640 0.007 0.000 0.239 41 D C 0.900 177.297 176.300 0.160 0.000 1.144 41 D CA 0.459 54.527 54.000 0.115 0.000 0.869 41 D CB 0.679 41.529 40.800 0.084 0.000 1.160 41 D HN 0.431 nan 8.370 nan 0.000 0.484 42 R N 1.766 122.382 120.500 0.193 0.000 2.509 42 R HA 0.067 4.411 4.340 0.007 0.000 0.300 42 R C 1.994 178.477 176.300 0.306 0.000 0.985 42 R CA 0.289 56.581 56.100 0.320 0.000 1.092 42 R CB 0.242 30.763 30.300 0.369 0.000 1.237 42 R HN 0.502 nan 8.270 nan 0.000 0.546 43 S N 0.880 116.700 115.700 0.200 0.000 2.387 43 S HA -0.336 4.138 4.470 0.007 0.000 0.230 43 S C 1.969 176.661 174.600 0.154 0.000 1.035 43 S CA 1.509 59.792 58.200 0.138 0.000 1.014 43 S CB -0.058 63.203 63.200 0.101 0.000 0.836 43 S HN 0.445 nan 8.310 nan 0.000 0.466 44 Q N -0.110 119.835 119.800 0.241 0.000 2.061 44 Q HA -0.171 4.173 4.340 0.007 0.000 0.204 44 Q C 1.997 178.184 176.000 0.310 0.000 0.984 44 Q CA 1.872 57.859 55.803 0.307 0.000 0.846 44 Q CB -0.368 28.615 28.738 0.407 0.000 0.902 44 Q HN 0.909 nan 8.270 nan 0.000 0.421 45 W N 0.502 121.759 121.300 -0.072 0.000 2.444 45 W HA -0.147 4.516 4.660 0.006 0.000 0.308 45 W C 1.508 177.870 176.519 -0.261 0.000 1.183 45 W CA 0.637 57.645 57.345 -0.562 0.000 1.340 45 W CB -0.255 28.709 29.460 -0.828 0.000 1.138 45 W HN 0.162 nan 8.180 nan 0.000 0.510 46 L N 1.629 122.625 121.223 -0.378 0.000 2.127 46 L HA -0.309 4.035 4.340 0.007 0.000 0.211 46 L C 2.150 178.831 176.870 -0.314 0.000 1.089 46 L CA 1.363 55.926 54.840 -0.461 0.000 0.757 46 L CB -1.128 40.850 42.059 -0.135 0.000 0.899 46 L HN 0.060 nan 8.230 nan 0.000 0.434 47 N N 0.547 119.154 118.700 -0.154 0.000 2.364 47 N HA -0.181 4.563 4.740 0.007 0.000 0.183 47 N C 1.303 176.738 175.510 -0.124 0.000 1.022 47 N CA 1.409 54.411 53.050 -0.079 0.000 0.883 47 N CB -0.015 38.475 38.487 0.006 0.000 0.965 47 N HN 0.656 nan 8.380 nan 0.000 0.438 48 E N -0.833 119.222 120.200 -0.242 0.000 2.601 48 E HA 0.112 4.466 4.350 0.007 0.000 0.219 48 E C 1.312 177.603 176.600 -0.514 0.000 0.964 48 E CA -0.240 56.019 56.400 -0.236 0.000 1.050 48 E CB 0.171 29.841 29.700 -0.049 0.000 1.068 48 E HN 0.052 nan 8.360 nan 0.000 0.496 49 K N 1.084 120.883 120.400 -1.002 0.000 2.077 49 K HA -0.167 4.157 4.320 0.007 0.000 0.213 49 K C 0.553 176.491 176.600 -1.103 0.000 1.051 49 K CA 1.777 57.128 56.287 -1.560 0.000 0.929 49 K CB -0.145 31.199 32.500 -1.926 0.000 0.715 49 K HN 0.141 nan 8.250 nan 0.000 0.451 50 F N 0.218 119.965 119.950 -0.338 0.000 2.641 50 F HA 0.207 4.737 4.527 0.006 0.000 0.302 50 F C 0.984 176.688 175.800 -0.160 0.000 1.098 50 F CA 0.110 57.989 58.000 -0.202 0.000 1.318 50 F CB 0.616 39.519 39.000 -0.162 0.000 1.035 50 F HN -0.112 nan 8.300 nan 0.000 0.551 51 K N -0.062 120.273 120.400 -0.107 0.000 2.387 51 K HA 0.313 4.637 4.320 0.007 0.000 0.203 51 K C 0.970 177.515 176.600 -0.090 0.000 1.030 51 K CA 0.172 56.417 56.287 -0.070 0.000 1.099 51 K CB 0.495 32.961 32.500 -0.057 0.000 0.863 51 K HN 0.322 nan 8.250 nan 0.000 0.529 52 L N -0.203 120.936 121.223 -0.140 0.000 2.693 52 L HA 0.217 4.561 4.340 0.007 0.000 0.235 52 L C 0.905 177.699 176.870 -0.126 0.000 1.127 52 L CA 0.035 54.781 54.840 -0.156 0.000 0.914 52 L CB 0.565 42.447 42.059 -0.296 0.000 1.193 52 L HN 0.335 nan 8.230 nan 0.000 0.502 53 G N 1.045 109.790 108.800 -0.091 0.000 2.160 53 G HA2 -0.271 3.693 3.960 0.007 0.000 0.251 53 G HA3 -0.271 3.693 3.960 0.007 0.000 0.251 53 G C 0.175 175.031 174.900 -0.073 0.000 1.008 53 G CA -0.111 44.948 45.100 -0.069 0.000 0.724 53 G HN 0.224 nan 8.290 nan 0.000 0.514 54 L N 0.167 121.339 121.223 -0.085 0.000 2.397 54 L HA 0.271 4.615 4.340 0.007 0.000 0.271 54 L C 1.420 178.260 176.870 -0.049 0.000 1.148 54 L CA -0.717 54.093 54.840 -0.050 0.000 0.825 54 L CB 0.515 42.548 42.059 -0.044 0.000 1.117 54 L HN 0.024 nan 8.230 nan 0.000 0.456 55 D N 2.028 122.396 120.400 -0.052 0.000 2.097 55 D HA -0.108 4.536 4.640 0.007 0.000 0.195 55 D C 0.072 176.128 176.300 -0.407 0.000 0.989 55 D CA 1.967 55.829 54.000 -0.229 0.000 0.827 55 D CB 0.139 40.832 40.800 -0.179 0.000 0.966 55 D HN 0.257 nan 8.370 nan 0.000 0.456 56 F N 0.714 120.690 119.950 0.043 0.000 2.564 56 F HA 0.309 4.840 4.527 0.006 0.000 0.368 56 F C -2.256 173.586 175.800 0.071 0.000 1.127 56 F CA -2.234 55.806 58.000 0.067 0.000 1.170 56 F CB 1.597 40.632 39.000 0.057 0.000 1.397 56 F HN -0.320 nan 8.300 nan 0.000 0.493 57 P HA 0.064 nan 4.420 nan 0.000 0.261 57 P C -0.303 177.140 177.300 0.238 0.000 1.183 57 P CA 0.483 63.648 63.100 0.108 0.000 0.761 57 P CB 0.556 32.128 31.700 -0.213 0.000 0.785 58 N N 2.162 121.047 118.700 0.309 0.000 3.116 58 N HA 0.442 5.186 4.740 0.007 0.000 0.244 58 N C -1.927 173.566 175.510 -0.027 0.000 1.485 58 N CA -0.519 52.656 53.050 0.208 0.000 0.884 58 N CB 0.981 39.562 38.487 0.156 0.000 1.415 58 N HN 0.101 nan 8.380 nan 0.000 0.524 59 L N 1.814 122.898 121.223 -0.231 0.000 2.365 59 L HA 0.597 4.941 4.340 0.007 0.000 0.273 59 L C -2.029 174.877 176.870 0.061 0.000 1.000 59 L CA -1.586 53.057 54.840 -0.327 0.000 0.819 59 L CB 2.330 43.857 42.059 -0.886 0.000 1.284 59 L HN 0.449 nan 8.230 nan 0.000 0.418 60 P HA 0.194 nan 4.420 nan 0.000 0.274 60 P C -1.689 175.601 177.300 -0.017 0.000 1.246 60 P CA -0.118 62.970 63.100 -0.019 0.000 0.795 60 P CB 0.654 32.274 31.700 -0.133 0.000 1.006 61 Y N -0.509 119.772 120.300 -0.031 0.000 2.545 61 Y HA 0.779 5.332 4.550 0.006 0.000 0.348 61 Y C -1.720 174.180 175.900 0.001 0.000 1.002 61 Y CA -1.951 56.144 58.100 -0.008 0.000 1.039 61 Y CB 1.105 39.578 38.460 0.022 0.000 1.271 61 Y HN 0.254 nan 8.280 nan 0.000 0.467 62 L N 3.881 125.244 121.223 0.234 0.000 2.438 62 L HA 0.675 5.019 4.340 0.007 0.000 0.270 62 L C -1.783 175.167 176.870 0.134 0.000 0.972 62 L CA -0.611 54.313 54.840 0.140 0.000 0.831 62 L CB 1.521 43.599 42.059 0.031 0.000 1.273 62 L HN 0.769 nan 8.230 nan 0.000 0.405 63 I N 4.191 124.862 120.570 0.168 0.000 2.355 63 I HA 0.344 4.518 4.170 0.007 0.000 0.288 63 I C -0.949 175.207 176.117 0.066 0.000 0.999 63 I CA -0.296 61.059 61.300 0.092 0.000 1.163 63 I CB 1.533 39.602 38.000 0.114 0.000 1.316 63 I HN 0.554 nan 8.210 nan 0.000 0.454 64 D N 5.956 126.366 120.400 0.016 0.000 2.412 64 D HA 0.467 5.111 4.640 0.007 0.000 0.276 64 D C 0.604 176.926 176.300 0.037 0.000 1.196 64 D CA 0.421 54.454 54.000 0.054 0.000 0.905 64 D CB 0.694 41.560 40.800 0.110 0.000 1.081 64 D HN 0.773 nan 8.370 nan 0.000 0.502 65 G N 2.586 111.410 108.800 0.040 0.000 2.574 65 G HA2 -0.375 3.589 3.960 0.007 0.000 0.301 65 G HA3 -0.375 3.589 3.960 0.007 0.000 0.301 65 G C 1.252 176.158 174.900 0.010 0.000 1.166 65 G CA 0.738 45.855 45.100 0.028 0.000 0.971 65 G HN 0.980 nan 8.290 nan 0.000 0.542 66 S N 0.341 116.043 115.700 0.004 0.000 2.489 66 S HA 0.215 4.689 4.470 0.007 0.000 0.228 66 S C 1.227 175.810 174.600 -0.028 0.000 0.995 66 S CA 1.253 59.447 58.200 -0.009 0.000 0.934 66 S CB 0.150 63.347 63.200 -0.005 0.000 0.771 66 S HN 0.684 nan 8.310 nan 0.000 0.522 67 R N 1.955 122.429 120.500 -0.043 0.000 2.267 67 R HA 0.387 4.731 4.340 0.007 0.000 0.319 67 R C -0.724 175.505 176.300 -0.119 0.000 1.067 67 R CA 0.248 56.282 56.100 -0.109 0.000 0.936 67 R CB 0.480 30.666 30.300 -0.191 0.000 1.006 67 R HN 0.275 nan 8.270 nan 0.000 0.452 68 K N 4.414 124.752 120.400 -0.102 0.000 2.450 68 K HA 0.435 4.759 4.320 0.007 0.000 0.257 68 K C -0.809 175.753 176.600 -0.064 0.000 0.953 68 K CA -0.344 55.903 56.287 -0.066 0.000 0.844 68 K CB 1.634 34.104 32.500 -0.050 0.000 1.103 68 K HN 0.393 nan 8.250 nan 0.000 0.429 69 I N 1.931 122.471 120.570 -0.050 0.000 2.608 69 I HA 0.369 4.543 4.170 0.007 0.000 0.295 69 I C 0.129 176.279 176.117 0.054 0.000 1.049 69 I CA -0.777 60.502 61.300 -0.036 0.000 1.063 69 I CB 2.353 40.259 38.000 -0.158 0.000 1.248 69 I HN 0.640 nan 8.210 nan 0.000 0.424 70 T N 1.144 115.744 114.554 0.076 0.000 2.888 70 T HA 0.617 4.971 4.350 0.007 0.000 0.288 70 T C -1.002 173.728 174.700 0.050 0.000 1.063 70 T CA -0.685 61.474 62.100 0.099 0.000 1.010 70 T CB 2.019 70.976 68.868 0.149 0.000 1.214 70 T HN 0.516 nan 8.240 nan 0.000 0.533 71 Q N 0.404 120.228 119.800 0.040 0.000 2.804 71 Q HA -0.123 4.221 4.340 0.007 0.000 0.164 71 Q C 1.181 177.182 176.000 0.001 0.000 1.455 71 Q CA 0.683 56.493 55.803 0.011 0.000 0.430 71 Q CB -1.525 27.205 28.738 -0.014 0.000 0.615 71 Q HN 1.267 nan 8.270 nan 0.000 0.320 72 S N 1.617 117.315 115.700 -0.004 0.000 2.365 72 S HA -0.236 4.238 4.470 0.007 0.000 0.225 72 S C 1.192 175.785 174.600 -0.012 0.000 1.039 72 S CA 1.688 59.875 58.200 -0.023 0.000 1.033 72 S CB -0.025 63.153 63.200 -0.036 0.000 0.887 72 S HN 0.644 nan 8.310 nan 0.000 0.447 73 N N 2.598 121.301 118.700 0.005 0.000 2.289 73 N HA 0.097 4.840 4.740 0.007 0.000 0.184 73 N C 1.865 177.360 175.510 -0.025 0.000 1.016 73 N CA 1.331 54.389 53.050 0.014 0.000 0.872 73 N CB -0.847 37.665 38.487 0.040 0.000 0.973 73 N HN 0.678 nan 8.380 nan 0.000 0.433 74 A N 0.878 123.687 122.820 -0.020 0.000 1.970 74 A HA 0.043 4.367 4.320 0.007 0.000 0.216 74 A C 2.275 179.854 177.584 -0.008 0.000 1.170 74 A CA 0.453 52.478 52.037 -0.021 0.000 0.645 74 A CB -0.416 18.578 19.000 -0.010 0.000 0.816 74 A HN 0.158 nan 8.150 nan 0.000 0.447 75 I N -0.381 120.184 120.570 -0.009 0.000 2.127 75 I HA -0.315 3.859 4.170 0.007 0.000 0.241 75 I C 2.675 178.781 176.117 -0.018 0.000 1.075 75 I CA 1.366 62.672 61.300 0.011 0.000 1.334 75 I CB -0.402 37.587 38.000 -0.018 0.000 1.040 75 I HN 0.271 nan 8.210 nan 0.000 0.405 76 M N 0.268 119.818 119.600 -0.084 0.000 2.082 76 M HA -0.233 4.251 4.480 0.007 0.000 0.258 76 M C 2.469 178.546 176.300 -0.371 0.000 1.069 76 M CA 1.928 57.124 55.300 -0.174 0.000 1.102 76 M CB -1.310 31.253 32.600 -0.063 0.000 1.336 76 M HN 0.236 nan 8.290 nan 0.000 0.404 77 R N -1.118 119.141 120.500 -0.403 0.000 2.096 77 R HA -0.193 4.150 4.340 0.007 0.000 0.235 77 R C 2.252 178.406 176.300 -0.243 0.000 1.127 77 R CA 1.618 57.440 56.100 -0.464 0.000 0.968 77 R CB -0.670 29.457 30.300 -0.289 0.000 0.861 77 R HN 0.387 nan 8.270 nan 0.000 0.440 78 Y N 1.555 121.732 120.300 -0.206 0.000 2.145 78 Y HA -0.157 4.397 4.550 0.006 0.000 0.286 78 Y C 1.906 177.722 175.900 -0.139 0.000 1.145 78 Y CA 1.402 59.418 58.100 -0.140 0.000 1.148 78 Y CB -0.336 38.067 38.460 -0.094 0.000 0.981 78 Y HN -0.076 nan 8.280 nan 0.000 0.507 79 L N -0.161 120.905 121.223 -0.261 0.000 2.131 79 L HA -0.184 4.160 4.340 0.007 0.000 0.210 79 L C 2.771 179.514 176.870 -0.213 0.000 1.092 79 L CA 1.027 55.718 54.840 -0.248 0.000 0.759 79 L CB -0.929 41.058 42.059 -0.120 0.000 0.903 79 L HN 0.377 nan 8.230 nan 0.000 0.435 80 A N 0.316 122.983 122.820 -0.255 0.000 1.877 80 A HA -0.192 4.131 4.320 0.007 0.000 0.216 80 A C 2.388 179.849 177.584 -0.204 0.000 1.186 80 A CA 1.397 53.321 52.037 -0.188 0.000 0.620 80 A CB -0.424 18.415 19.000 -0.269 0.000 0.822 80 A HN 0.315 nan 8.150 nan 0.000 0.443 81 R N -0.480 119.854 120.500 -0.277 0.000 2.096 81 R HA -0.122 4.222 4.340 0.007 0.000 0.235 81 R C 2.337 178.357 176.300 -0.467 0.000 1.127 81 R CA 1.545 57.469 56.100 -0.293 0.000 0.968 81 R CB -0.315 29.848 30.300 -0.229 0.000 0.861 81 R HN 0.611 nan 8.270 nan 0.000 0.440 82 K N 0.203 120.286 120.400 -0.528 0.000 2.097 82 K HA -0.150 4.174 4.320 0.007 0.000 0.206 82 K C 1.053 177.171 176.600 -0.803 0.000 1.049 82 K CA 1.329 57.225 56.287 -0.651 0.000 0.933 82 K CB 0.123 32.203 32.500 -0.700 0.000 0.717 82 K HN 0.333 nan 8.250 nan 0.000 0.442 83 H N -0.850 117.991 119.070 -0.381 0.000 2.505 83 H HA 0.079 4.639 4.556 0.006 0.000 0.286 83 H C -0.668 174.581 175.328 -0.133 0.000 1.072 83 H CA 0.082 55.997 56.048 -0.222 0.000 1.141 83 H CB 0.177 29.873 29.762 -0.110 0.000 1.550 83 H HN 0.363 nan 8.280 nan 0.000 0.547 84 H N 0.116 119.193 119.070 0.011 0.000 2.677 84 H HA -0.140 4.419 4.556 0.006 0.000 0.321 84 H C 0.140 175.511 175.328 0.070 0.000 1.171 84 H CA 0.300 56.365 56.048 0.028 0.000 1.139 84 H CB -1.889 27.886 29.762 0.021 0.000 1.515 84 H HN 0.330 nan 8.280 nan 0.000 0.423 85 L N -0.242 121.050 121.223 0.116 0.000 3.154 85 L HA 0.275 4.619 4.340 0.007 0.000 0.266 85 L C 0.146 177.145 176.870 0.216 0.000 1.300 85 L CA -0.207 54.724 54.840 0.152 0.000 1.028 85 L CB 0.514 42.650 42.059 0.127 0.000 1.412 85 L HN 0.378 nan 8.230 nan 0.000 0.564 86 C N -0.390 119.020 119.300 0.184 0.000 2.345 86 C HA 0.711 5.175 4.460 0.007 0.000 0.370 86 C C 1.326 176.418 174.990 0.169 0.000 1.209 86 C CA -0.778 58.374 59.018 0.224 0.000 2.133 86 C CB 1.281 29.109 27.740 0.147 0.000 2.293 86 C HN 0.556 nan 8.230 nan 0.000 0.544 87 G N 0.370 109.266 108.800 0.159 0.000 2.544 87 G HA2 0.293 4.257 3.960 0.007 0.000 0.242 87 G HA3 0.293 4.257 3.960 0.007 0.000 0.242 87 G C 0.246 175.206 174.900 0.100 0.000 1.247 87 G CA -0.000 45.169 45.100 0.116 0.000 0.840 87 G HN 0.902 nan 8.290 nan 0.000 0.578 88 E N -0.759 119.491 120.200 0.083 0.000 2.431 88 E HA 0.069 4.423 4.350 0.007 0.000 0.200 88 E C 1.120 177.754 176.600 0.057 0.000 0.995 88 E CA 0.563 57.005 56.400 0.069 0.000 0.915 88 E CB 0.561 30.298 29.700 0.061 0.000 0.930 88 E HN 0.613 nan 8.360 nan 0.000 0.496 89 T N -2.176 112.412 114.554 0.056 0.000 2.907 89 T HA 0.261 4.615 4.350 0.007 0.000 0.290 89 T C 0.765 175.495 174.700 0.050 0.000 1.066 89 T CA -0.784 61.344 62.100 0.046 0.000 1.012 89 T CB 2.125 71.016 68.868 0.039 0.000 1.184 89 T HN -0.275 nan 8.240 nan 0.000 0.522 90 E N 0.603 120.829 120.200 0.043 0.000 2.058 90 E HA -0.197 4.157 4.350 0.007 0.000 0.194 90 E C 1.907 178.537 176.600 0.050 0.000 0.997 90 E CA 2.134 58.560 56.400 0.045 0.000 0.801 90 E CB -0.319 29.403 29.700 0.036 0.000 0.746 90 E HN 0.881 nan 8.360 nan 0.000 0.450 91 E N 0.133 120.359 120.200 0.044 0.000 2.077 91 E HA -0.233 4.121 4.350 0.007 0.000 0.193 91 E C 1.922 178.556 176.600 0.058 0.000 0.989 91 E CA 1.538 57.964 56.400 0.044 0.000 0.800 91 E CB -0.120 29.596 29.700 0.027 0.000 0.746 91 E HN 0.369 nan 8.360 nan 0.000 0.452 92 E N -0.088 120.148 120.200 0.060 0.000 2.106 92 E HA -0.137 4.217 4.350 0.007 0.000 0.192 92 E C 2.312 178.967 176.600 0.092 0.000 0.984 92 E CA 0.681 57.127 56.400 0.077 0.000 0.806 92 E CB 0.032 29.779 29.700 0.077 0.000 0.750 92 E HN 0.216 nan 8.360 nan 0.000 0.458 93 R N 0.304 120.856 120.500 0.087 0.000 2.075 93 R HA -0.083 4.261 4.340 0.007 0.000 0.232 93 R C 2.363 178.721 176.300 0.096 0.000 1.126 93 R CA 1.004 57.161 56.100 0.097 0.000 0.963 93 R CB -0.249 30.102 30.300 0.085 0.000 0.858 93 R HN 0.204 nan 8.270 nan 0.000 0.435 94 I N 0.358 120.981 120.570 0.088 0.000 2.252 94 I HA -0.251 3.923 4.170 0.007 0.000 0.245 94 I C 2.463 178.656 176.117 0.126 0.000 1.102 94 I CA 1.275 62.629 61.300 0.090 0.000 1.385 94 I CB -0.195 37.852 38.000 0.077 0.000 1.064 94 I HN 0.104 nan 8.210 nan 0.000 0.414 95 R N 0.714 121.317 120.500 0.172 0.000 2.091 95 R HA -0.162 4.182 4.340 0.007 0.000 0.238 95 R C 2.465 178.904 176.300 0.231 0.000 1.136 95 R CA 1.579 57.868 56.100 0.315 0.000 0.959 95 R CB -0.543 29.920 30.300 0.272 0.000 0.856 95 R HN 0.376 nan 8.270 nan 0.000 0.437 96 A N 1.560 124.459 122.820 0.132 0.000 1.877 96 A HA -0.211 4.113 4.320 0.007 0.000 0.216 96 A C 1.608 179.208 177.584 0.027 0.000 1.186 96 A CA 1.877 53.932 52.037 0.031 0.000 0.620 96 A CB -0.488 18.514 19.000 0.004 0.000 0.822 96 A HN 0.181 nan 8.150 nan 0.000 0.443 97 D N 0.090 120.533 120.400 0.070 0.000 2.104 97 D HA -0.152 4.492 4.640 0.007 0.000 0.194 97 D C 1.870 178.178 176.300 0.014 0.000 0.994 97 D CA 1.406 55.444 54.000 0.064 0.000 0.830 97 D CB -0.383 40.455 40.800 0.063 0.000 0.959 97 D HN 0.542 nan 8.370 nan 0.000 0.452 98 I N 0.320 120.887 120.570 -0.005 0.000 2.202 98 I HA -0.206 3.968 4.170 0.007 0.000 0.242 98 I C 2.444 178.467 176.117 -0.156 0.000 1.091 98 I CA 0.547 61.794 61.300 -0.089 0.000 1.368 98 I CB -0.160 37.765 38.000 -0.125 0.000 1.058 98 I HN -0.112 nan 8.210 nan 0.000 0.410 99 V N 0.855 120.682 119.914 -0.145 0.000 2.343 99 V HA -0.300 3.824 4.120 0.007 0.000 0.247 99 V C 2.504 178.526 176.094 -0.119 0.000 1.051 99 V CA 2.085 64.275 62.300 -0.183 0.000 1.036 99 V CB -0.681 31.060 31.823 -0.138 0.000 0.654 99 V HN 0.504 nan 8.190 nan 0.000 0.451 100 E N 0.451 120.609 120.200 -0.069 0.000 2.049 100 E HA -0.286 4.068 4.350 0.007 0.000 0.198 100 E C 2.067 178.665 176.600 -0.004 0.000 1.007 100 E CA 1.883 58.279 56.400 -0.007 0.000 0.809 100 E CB -0.158 29.595 29.700 0.088 0.000 0.749 100 E HN 0.639 nan 8.360 nan 0.000 0.450 101 N N 0.081 118.769 118.700 -0.020 0.000 2.216 101 N HA -0.166 4.578 4.740 0.007 0.000 0.183 101 N C 1.960 177.442 175.510 -0.047 0.000 1.017 101 N CA 1.048 54.083 53.050 -0.024 0.000 0.861 101 N CB -0.231 38.240 38.487 -0.027 0.000 0.986 101 N HN 0.196 nan 8.380 nan 0.000 0.428 102 Q N 1.429 121.174 119.800 -0.093 0.000 2.096 102 Q HA -0.056 4.287 4.340 0.007 0.000 0.204 102 Q C 1.997 177.975 176.000 -0.038 0.000 0.982 102 Q CA 1.207 56.935 55.803 -0.125 0.000 0.850 102 Q CB -0.327 28.252 28.738 -0.265 0.000 0.901 102 Q HN 0.059 nan 8.270 nan 0.000 0.422 103 V N 0.365 120.275 119.914 -0.007 0.000 2.252 103 V HA -0.325 3.799 4.120 0.007 0.000 0.249 103 V C 2.336 178.456 176.094 0.043 0.000 1.056 103 V CA 2.083 64.400 62.300 0.029 0.000 1.022 103 V CB -0.655 31.154 31.823 -0.024 0.000 0.641 103 V HN 0.499 nan 8.190 nan 0.000 0.445 104 M N 0.333 119.950 119.600 0.029 0.000 2.080 104 M HA -0.198 4.286 4.480 0.007 0.000 0.260 104 M C 1.674 178.003 176.300 0.049 0.000 1.068 104 M CA 1.949 57.275 55.300 0.042 0.000 1.109 104 M CB -0.802 31.816 32.600 0.030 0.000 1.342 104 M HN 0.315 nan 8.290 nan 0.000 0.405 105 D N -0.143 120.272 120.400 0.026 0.000 2.104 105 D HA -0.155 4.489 4.640 0.007 0.000 0.194 105 D C 1.632 177.976 176.300 0.074 0.000 0.994 105 D CA 1.655 55.671 54.000 0.028 0.000 0.830 105 D CB -0.531 40.260 40.800 -0.015 0.000 0.959 105 D HN 0.596 nan 8.370 nan 0.000 0.452 106 N N -0.268 118.486 118.700 0.090 0.000 2.331 106 N HA -0.060 4.684 4.740 0.007 0.000 0.180 106 N C 1.794 177.485 175.510 0.302 0.000 1.019 106 N CA 0.181 53.334 53.050 0.171 0.000 0.881 106 N CB 0.236 38.765 38.487 0.070 0.000 0.972 106 N HN 0.053 nan 8.380 nan 0.000 0.435 107 R N 0.708 121.335 120.500 0.211 0.000 2.062 107 R HA 0.013 4.357 4.340 0.007 0.000 0.229 107 R C 1.803 178.213 176.300 0.183 0.000 1.128 107 R CA 1.091 57.322 56.100 0.219 0.000 0.960 107 R CB 0.063 30.459 30.300 0.160 0.000 0.855 107 R HN 0.110 nan 8.270 nan 0.000 0.432 108 M N 0.578 120.255 119.600 0.128 0.000 2.213 108 M HA -0.149 4.335 4.480 0.007 0.000 0.263 108 M C 2.040 178.387 176.300 0.078 0.000 1.062 108 M CA 1.631 56.980 55.300 0.081 0.000 1.105 108 M CB -0.819 31.813 32.600 0.053 0.000 1.385 108 M HN 0.259 nan 8.290 nan 0.000 0.417 109 Q N 0.079 119.961 119.800 0.137 0.000 2.079 109 Q HA -0.153 4.191 4.340 0.007 0.000 0.200 109 Q C 2.136 178.192 176.000 0.094 0.000 0.974 109 Q CA 1.147 57.063 55.803 0.188 0.000 0.840 109 Q CB -0.262 28.670 28.738 0.323 0.000 0.898 109 Q HN 0.333 nan 8.270 nan 0.000 0.430 110 L N 0.395 121.657 121.223 0.065 0.000 2.056 110 L HA -0.157 4.187 4.340 0.007 0.000 0.207 110 L C 1.973 178.677 176.870 -0.276 0.000 1.078 110 L CA 1.511 56.193 54.840 -0.263 0.000 0.749 110 L CB -0.377 41.577 42.059 -0.175 0.000 0.901 110 L HN 0.255 nan 8.230 nan 0.000 0.433 111 I N -0.735 119.778 120.570 -0.096 0.000 2.226 111 I HA -0.335 3.839 4.170 0.007 0.000 0.245 111 I C 2.509 178.558 176.117 -0.113 0.000 1.100 111 I CA 1.780 62.984 61.300 -0.159 0.000 1.374 111 I CB -0.420 37.559 38.000 -0.035 0.000 1.057 111 I HN 0.397 nan 8.210 nan 0.000 0.413 112 M N -0.345 119.203 119.600 -0.087 0.000 2.149 112 M HA -0.254 4.230 4.480 0.007 0.000 0.261 112 M C 2.269 178.529 176.300 -0.067 0.000 1.064 112 M CA 1.688 56.955 55.300 -0.056 0.000 1.102 112 M CB -0.400 32.186 32.600 -0.024 0.000 1.369 112 M HN 0.220 nan 8.290 nan 0.000 0.408 113 L N 0.104 121.225 121.223 -0.171 0.000 2.023 113 L HA -0.119 4.225 4.340 0.007 0.000 0.205 113 L C 2.305 179.170 176.870 -0.009 0.000 1.073 113 L CA 1.882 56.617 54.840 -0.175 0.000 0.745 113 L CB -0.888 40.821 42.059 -0.583 0.000 0.900 113 L HN 0.290 nan 8.230 nan 0.000 0.435 114 C N -0.716 118.472 119.300 -0.186 0.000 2.409 114 C HA -0.153 4.311 4.460 0.007 0.000 0.284 114 C C 2.289 177.018 174.990 -0.435 0.000 1.354 114 C CA 0.611 59.419 59.018 -0.350 0.000 1.787 114 C CB -1.573 25.792 27.740 -0.626 0.000 1.900 114 C HN 0.627 nan 8.230 nan 0.000 0.520 115 Y N -0.227 119.907 120.300 -0.278 0.000 2.462 115 Y HA 0.220 4.774 4.550 0.007 0.000 0.261 115 Y C 1.135 176.969 175.900 -0.110 0.000 1.146 115 Y CA -0.026 57.945 58.100 -0.215 0.000 1.283 115 Y CB -0.325 38.000 38.460 -0.225 0.000 1.090 115 Y HN 0.218 nan 8.280 nan 0.000 0.526 116 N N 2.571 121.302 118.700 0.052 0.000 2.470 116 N HA 0.018 4.762 4.740 0.007 0.000 0.268 116 N C -1.855 173.701 175.510 0.077 0.000 1.136 116 N CA -1.713 51.375 53.050 0.062 0.000 0.961 116 N CB 1.290 39.812 38.487 0.059 0.000 1.067 116 N HN 0.008 nan 8.380 nan 0.000 0.468 117 P HA -0.025 nan 4.420 nan 0.000 0.226 117 P C -0.114 177.230 177.300 0.075 0.000 1.153 117 P CA 0.837 63.968 63.100 0.051 0.000 0.777 117 P CB 0.464 32.184 31.700 0.033 0.000 0.794 118 D N -1.481 118.962 120.400 0.071 0.000 2.336 118 D HA 0.060 4.704 4.640 0.007 0.000 0.228 118 D C 1.231 177.565 176.300 0.057 0.000 1.120 118 D CA -0.482 53.550 54.000 0.053 0.000 0.839 118 D CB -0.838 39.976 40.800 0.024 0.000 0.932 118 D HN -0.044 nan 8.370 nan 0.000 0.509 119 F N 2.129 122.061 119.950 -0.029 0.000 2.054 119 F HA -0.364 4.167 4.527 0.006 0.000 0.294 119 F C 1.978 177.768 175.800 -0.016 0.000 1.126 119 F CA 2.093 60.071 58.000 -0.036 0.000 1.226 119 F CB -0.103 38.876 39.000 -0.036 0.000 0.947 119 F HN -0.055 nan 8.300 nan 0.000 0.509 120 E N -0.217 119.915 120.200 -0.114 0.000 2.118 120 E HA -0.225 4.129 4.350 0.007 0.000 0.195 120 E C 2.140 178.628 176.600 -0.187 0.000 0.992 120 E CA 1.874 58.160 56.400 -0.190 0.000 0.804 120 E CB -0.154 29.559 29.700 0.022 0.000 0.741 120 E HN 0.471 nan 8.360 nan 0.000 0.458 121 K N -0.352 119.981 120.400 -0.112 0.000 2.186 121 K HA -0.073 4.251 4.320 0.007 0.000 0.202 121 K C 2.114 178.657 176.600 -0.094 0.000 1.052 121 K CA 0.683 56.923 56.287 -0.079 0.000 0.965 121 K CB 0.100 32.579 32.500 -0.035 0.000 0.746 121 K HN -0.034 nan 8.250 nan 0.000 0.457 122 Q N 1.454 121.178 119.800 -0.128 0.000 2.187 122 Q HA -0.072 4.272 4.340 0.007 0.000 0.199 122 Q C 1.767 177.690 176.000 -0.129 0.000 0.957 122 Q CA 1.321 57.061 55.803 -0.105 0.000 0.857 122 Q CB 0.174 28.859 28.738 -0.088 0.000 0.929 122 Q HN 0.072 nan 8.270 nan 0.000 0.453 123 K N -0.114 120.111 120.400 -0.292 0.000 2.059 123 K HA -0.174 4.150 4.320 0.007 0.000 0.212 123 K C -1.017 175.564 176.600 -0.032 0.000 1.050 123 K CA 1.819 57.952 56.287 -0.257 0.000 0.927 123 K CB -0.726 31.454 32.500 -0.534 0.000 0.714 123 K HN 0.198 nan 8.250 nan 0.000 0.447 124 P HA -0.186 nan 4.420 nan 0.000 0.216 124 P C 0.658 177.976 177.300 0.031 0.000 1.153 124 P CA 1.358 64.453 63.100 -0.008 0.000 0.858 124 P CB 0.002 31.686 31.700 -0.027 0.000 0.789 125 E N -1.300 118.921 120.200 0.035 0.000 2.077 125 E HA -0.170 4.184 4.350 0.007 0.000 0.193 125 E C 1.950 178.601 176.600 0.085 0.000 0.989 125 E CA 0.943 57.371 56.400 0.047 0.000 0.800 125 E CB -1.234 28.490 29.700 0.041 0.000 0.746 125 E HN 0.294 nan 8.360 nan 0.000 0.452 126 F N 1.521 121.454 119.950 -0.028 0.000 2.075 126 F HA -0.160 4.371 4.527 0.006 0.000 0.297 126 F C 2.251 178.069 175.800 0.031 0.000 1.113 126 F CA 1.215 59.206 58.000 -0.016 0.000 1.218 126 F CB -0.322 38.643 39.000 -0.058 0.000 0.984 126 F HN -0.083 nan 8.300 nan 0.000 0.472 127 L N 0.035 121.373 121.223 0.192 0.000 2.137 127 L HA -0.302 4.042 4.340 0.007 0.000 0.213 127 L C 2.262 179.138 176.870 0.009 0.000 1.085 127 L CA 1.703 56.616 54.840 0.122 0.000 0.760 127 L CB -0.680 41.458 42.059 0.132 0.000 0.893 127 L HN 0.131 nan 8.230 nan 0.000 0.434 128 K N -0.705 119.690 120.400 -0.009 0.000 2.211 128 K HA -0.118 4.206 4.320 0.007 0.000 0.203 128 K C 2.056 178.623 176.600 -0.054 0.000 1.050 128 K CA 1.634 57.911 56.287 -0.018 0.000 0.945 128 K CB -0.178 32.317 32.500 -0.009 0.000 0.732 128 K HN 0.441 nan 8.250 nan 0.000 0.451 129 T N -1.374 113.102 114.554 -0.130 0.000 3.067 129 T HA 0.069 4.422 4.350 0.007 0.000 0.261 129 T C 1.766 176.357 174.700 -0.183 0.000 1.110 129 T CA 0.281 62.277 62.100 -0.173 0.000 1.113 129 T CB -0.236 68.478 68.868 -0.257 0.000 0.917 129 T HN 0.042 nan 8.240 nan 0.000 0.499 130 I N 1.985 122.455 120.570 -0.167 0.000 2.179 130 I HA -0.045 4.129 4.170 0.007 0.000 0.242 130 I C -0.531 175.581 176.117 -0.008 0.000 1.088 130 I CA 1.080 62.338 61.300 -0.070 0.000 1.357 130 I CB -1.335 36.704 38.000 0.066 0.000 1.051 130 I HN 0.223 nan 8.210 nan 0.000 0.409 131 P HA -0.230 nan 4.420 nan 0.000 0.216 131 P C 1.491 178.837 177.300 0.077 0.000 1.153 131 P CA 1.569 64.758 63.100 0.148 0.000 0.858 131 P CB -0.000 31.785 31.700 0.143 0.000 0.789 132 E N -0.016 120.182 120.200 -0.002 0.000 2.051 132 E HA -0.207 4.147 4.350 0.007 0.000 0.192 132 E C 1.858 178.384 176.600 -0.123 0.000 0.991 132 E CA 1.239 57.611 56.400 -0.047 0.000 0.799 132 E CB -0.180 29.483 29.700 -0.062 0.000 0.748 132 E HN 0.105 nan 8.360 nan 0.000 0.449 133 K N -0.290 120.021 120.400 -0.148 0.000 2.063 133 K HA -0.151 4.173 4.320 0.007 0.000 0.208 133 K C 2.180 178.666 176.600 -0.190 0.000 1.048 133 K CA 1.624 57.794 56.287 -0.196 0.000 0.928 133 K CB -0.062 32.299 32.500 -0.231 0.000 0.713 133 K HN 0.220 nan 8.250 nan 0.000 0.442 134 M N 0.891 120.348 119.600 -0.238 0.000 2.175 134 M HA -0.129 4.355 4.480 0.007 0.000 0.264 134 M C 2.131 177.975 176.300 -0.761 0.000 1.063 134 M CA 1.507 56.559 55.300 -0.412 0.000 1.119 134 M CB -0.752 31.564 32.600 -0.473 0.000 1.377 134 M HN 0.070 nan 8.290 nan 0.000 0.415 135 K N 0.817 120.782 120.400 -0.726 0.000 2.063 135 K HA -0.134 4.190 4.320 0.007 0.000 0.208 135 K C 1.984 178.434 176.600 -0.250 0.000 1.048 135 K CA 1.188 57.177 56.287 -0.497 0.000 0.928 135 K CB -0.109 32.366 32.500 -0.041 0.000 0.713 135 K HN 0.254 nan 8.250 nan 0.000 0.442 136 L N -0.192 120.894 121.223 -0.229 0.000 2.017 136 L HA -0.205 4.139 4.340 0.007 0.000 0.208 136 L C 2.346 179.098 176.870 -0.197 0.000 1.073 136 L CA 1.361 56.068 54.840 -0.222 0.000 0.745 136 L CB -0.597 41.270 42.059 -0.319 0.000 0.894 136 L HN 0.216 nan 8.230 nan 0.000 0.432 137 Y N -0.504 119.698 120.300 -0.163 0.000 2.145 137 Y HA -0.294 4.261 4.550 0.007 0.000 0.286 137 Y C 3.134 179.045 175.900 0.018 0.000 1.145 137 Y CA 1.823 59.906 58.100 -0.028 0.000 1.148 137 Y CB -0.757 37.650 38.460 -0.088 0.000 0.981 137 Y HN 0.139 nan 8.280 nan 0.000 0.507 138 S N -0.087 115.612 115.700 -0.001 0.000 2.370 138 S HA -0.236 4.238 4.470 0.007 0.000 0.226 138 S C 1.863 176.481 174.600 0.029 0.000 1.033 138 S CA 1.823 60.013 58.200 -0.018 0.000 1.011 138 S CB -0.283 62.858 63.200 -0.099 0.000 0.852 138 S HN 0.570 nan 8.310 nan 0.000 0.457 139 E N -0.735 119.484 120.200 0.032 0.000 2.152 139 E HA -0.070 4.284 4.350 0.007 0.000 0.192 139 E C 1.718 178.362 176.600 0.074 0.000 0.983 139 E CA 0.947 57.375 56.400 0.047 0.000 0.818 139 E CB -0.228 29.496 29.700 0.039 0.000 0.758 139 E HN 0.656 nan 8.360 nan 0.000 0.467 140 F N 1.384 121.305 119.950 -0.048 0.000 2.113 140 F HA -0.158 4.372 4.527 0.005 0.000 0.297 140 F C 2.077 177.838 175.800 -0.064 0.000 1.103 140 F CA 0.869 58.853 58.000 -0.027 0.000 1.248 140 F CB -0.198 38.814 39.000 0.020 0.000 0.999 140 F HN -0.028 nan 8.300 nan 0.000 0.475 141 L N 0.226 121.396 121.223 -0.089 0.000 1.994 141 L HA 0.113 4.457 4.340 0.007 0.000 0.208 141 L C 1.888 178.571 176.870 -0.313 0.000 1.071 141 L CA 1.885 56.464 54.840 -0.435 0.000 0.745 141 L CB -1.257 40.446 42.059 -0.593 0.000 0.892 141 L HN 0.508 nan 8.230 nan 0.000 0.431 142 G N -0.769 107.921 108.800 -0.183 0.000 2.565 142 G HA2 -0.385 3.578 3.960 0.007 0.000 0.295 142 G HA3 -0.385 3.578 3.960 0.007 0.000 0.295 142 G C 0.849 175.671 174.900 -0.130 0.000 1.165 142 G CA 0.432 45.456 45.100 -0.126 0.000 0.977 142 G HN 0.314 nan 8.290 nan 0.000 0.546 143 K N 1.273 121.598 120.400 -0.126 0.000 2.374 143 K HA 0.176 4.500 4.320 0.007 0.000 0.196 143 K C 1.287 177.801 176.600 -0.142 0.000 1.023 143 K CA -0.155 56.064 56.287 -0.114 0.000 1.103 143 K CB 0.583 33.034 32.500 -0.081 0.000 0.848 143 K HN 0.409 nan 8.250 nan 0.000 0.528 144 R N 1.741 122.131 120.500 -0.182 0.000 2.594 144 R HA 0.017 4.361 4.340 0.007 0.000 0.272 144 R C -1.371 174.776 176.300 -0.254 0.000 1.074 144 R CA -1.120 54.868 56.100 -0.187 0.000 1.105 144 R CB 0.345 30.526 30.300 -0.199 0.000 1.008 144 R HN -0.087 nan 8.270 nan 0.000 0.472 145 P HA -0.079 nan 4.420 nan 0.000 0.220 145 P C -0.650 176.192 177.300 -0.764 0.000 1.152 145 P CA 1.126 63.873 63.100 -0.589 0.000 0.812 145 P CB 0.317 31.655 31.700 -0.604 0.000 0.792 146 W N -2.784 118.523 121.300 0.011 0.000 2.975 146 W HA 0.427 5.091 4.660 0.006 0.000 0.342 146 W C 0.941 177.398 176.519 -0.103 0.000 1.168 146 W CA -0.967 56.423 57.345 0.074 0.000 1.141 146 W CB 0.150 29.705 29.460 0.159 0.000 1.445 146 W HN -0.325 nan 8.180 nan 0.000 0.560 147 F N 1.159 121.271 119.950 0.269 0.000 2.171 147 F HA -0.194 4.337 4.527 0.006 0.000 0.300 147 F C 2.215 178.067 175.800 0.087 0.000 1.090 147 F CA 2.346 60.414 58.000 0.112 0.000 1.293 147 F CB -0.650 38.413 39.000 0.106 0.000 1.013 147 F HN 0.495 nan 8.300 nan 0.000 0.486 148 A N -1.080 121.902 122.820 0.269 0.000 2.081 148 A HA 0.522 4.846 4.320 0.007 0.000 0.214 148 A C 1.492 179.130 177.584 0.091 0.000 1.158 148 A CA 1.187 53.320 52.037 0.161 0.000 0.724 148 A CB -0.602 18.483 19.000 0.141 0.000 0.826 148 A HN 0.459 nan 8.150 nan 0.000 0.463 149 G N -1.183 107.686 108.800 0.116 0.000 2.564 149 G HA2 0.168 4.132 3.960 0.007 0.000 0.139 149 G HA3 0.168 4.132 3.960 0.007 0.000 0.139 149 G C -1.080 173.919 174.900 0.165 0.000 1.147 149 G CA 0.276 45.428 45.100 0.086 0.000 1.031 149 G HN -0.079 nan 8.290 nan 0.000 0.482 150 D N 1.096 121.594 120.400 0.163 0.000 2.328 150 D HA 0.230 4.874 4.640 0.007 0.000 0.221 150 D C 0.392 176.902 176.300 0.350 0.000 1.072 150 D CA 0.783 54.918 54.000 0.226 0.000 0.850 150 D CB 0.670 41.546 40.800 0.127 0.000 0.922 150 D HN 0.184 nan 8.370 nan 0.000 0.516 151 K N -0.010 120.563 120.400 0.288 0.000 2.422 151 K HA 0.377 4.701 4.320 0.007 0.000 0.251 151 K C -0.627 175.879 176.600 -0.157 0.000 0.933 151 K CA -0.747 55.600 56.287 0.099 0.000 0.798 151 K CB 3.233 35.773 32.500 0.067 0.000 1.238 151 K HN -0.284 nan 8.250 nan 0.000 0.428 152 V N 2.322 121.823 119.914 -0.689 0.000 2.763 152 V HA 0.084 4.208 4.120 0.007 0.000 0.306 152 V C 0.532 176.513 176.094 -0.187 0.000 1.059 152 V CA 0.316 62.140 62.300 -0.794 0.000 1.138 152 V CB 0.647 31.863 31.823 -1.012 0.000 0.940 152 V HN 1.026 nan 8.190 nan 0.000 0.489 153 T N 0.956 115.494 114.554 -0.026 0.000 2.804 153 T HA 0.442 4.796 4.350 0.007 0.000 0.290 153 T C 0.543 175.347 174.700 0.174 0.000 1.099 153 T CA -0.058 62.093 62.100 0.085 0.000 1.011 153 T CB 1.175 70.082 68.868 0.065 0.000 1.291 153 T HN 0.600 nan 8.240 nan 0.000 0.523 154 Y N 1.021 121.395 120.300 0.123 0.000 2.333 154 Y HA 0.027 4.581 4.550 0.005 0.000 0.290 154 Y C 2.070 178.123 175.900 0.256 0.000 1.144 154 Y CA 1.230 59.400 58.100 0.117 0.000 1.228 154 Y CB -1.449 36.986 38.460 -0.042 0.000 0.985 154 Y HN 0.404 nan 8.280 nan 0.000 0.542 155 V N -1.611 118.000 119.914 -0.505 0.000 2.626 155 V HA -0.191 3.933 4.120 0.007 0.000 0.252 155 V C 1.728 177.808 176.094 -0.023 0.000 1.067 155 V CA 1.959 64.045 62.300 -0.357 0.000 1.081 155 V CB -0.622 30.964 31.823 -0.395 0.000 0.686 155 V HN 0.337 nan 8.190 nan 0.000 0.468 156 D N 0.368 120.865 120.400 0.161 0.000 2.263 156 D HA -0.099 4.545 4.640 0.007 0.000 0.208 156 D C 1.868 178.179 176.300 0.019 0.000 0.971 156 D CA 1.411 55.593 54.000 0.304 0.000 0.867 156 D CB -0.164 40.888 40.800 0.420 0.000 0.929 156 D HN 0.570 nan 8.370 nan 0.000 0.492 157 F N 0.756 120.706 119.950 0.000 0.000 2.206 157 F HA -0.020 4.511 4.527 0.006 0.000 0.298 157 F C 2.438 178.226 175.800 -0.020 0.000 1.090 157 F CA 0.492 58.465 58.000 -0.045 0.000 1.323 157 F CB -0.534 38.500 39.000 0.055 0.000 1.028 157 F HN -0.100 nan 8.300 nan 0.000 0.492 158 L N -0.602 120.712 121.223 0.151 0.000 2.027 158 L HA -0.150 4.194 4.340 0.007 0.000 0.206 158 L C 2.722 179.544 176.870 -0.080 0.000 1.074 158 L CA 1.143 56.009 54.840 0.044 0.000 0.745 158 L CB -1.057 41.014 42.059 0.021 0.000 0.898 158 L HN 0.123 nan 8.230 nan 0.000 0.433 159 A N -0.557 122.146 122.820 -0.196 0.000 1.902 159 A HA -0.289 4.034 4.320 0.007 0.000 0.217 159 A C 2.214 179.690 177.584 -0.180 0.000 1.181 159 A CA 1.569 53.345 52.037 -0.434 0.000 0.623 159 A CB -0.949 17.471 19.000 -0.965 0.000 0.818 159 A HN 0.480 nan 8.150 nan 0.000 0.443 160 Y N 1.137 121.391 120.300 -0.077 0.000 2.081 160 Y HA -0.309 4.244 4.550 0.006 0.000 0.280 160 Y C 2.069 177.940 175.900 -0.047 0.000 1.163 160 Y CA 2.404 60.450 58.100 -0.090 0.000 1.135 160 Y CB -0.514 37.376 38.460 -0.951 0.000 0.970 160 Y HN 0.445 nan 8.280 nan 0.000 0.498 161 D N -0.136 120.174 120.400 -0.150 0.000 2.084 161 D HA -0.206 4.438 4.640 0.007 0.000 0.194 161 D C 2.055 178.288 176.300 -0.113 0.000 0.990 161 D CA 1.668 55.616 54.000 -0.086 0.000 0.826 161 D CB -0.454 40.425 40.800 0.131 0.000 0.971 161 D HN 0.378 nan 8.370 nan 0.000 0.453 162 I N 0.241 120.752 120.570 -0.098 0.000 2.315 162 I HA -0.116 4.058 4.170 0.007 0.000 0.248 162 I C 2.099 178.192 176.117 -0.039 0.000 1.117 162 I CA 0.932 62.214 61.300 -0.029 0.000 1.404 162 I CB -0.378 37.582 38.000 -0.068 0.000 1.071 162 I HN 0.143 nan 8.210 nan 0.000 0.419 163 L N -0.269 120.830 121.223 -0.207 0.000 2.046 163 L HA -0.218 4.126 4.340 0.007 0.000 0.208 163 L C 2.229 179.097 176.870 -0.004 0.000 1.077 163 L CA 1.849 56.598 54.840 -0.151 0.000 0.747 163 L CB -0.844 41.111 42.059 -0.174 0.000 0.896 163 L HN 0.249 nan 8.230 nan 0.000 0.432 164 D N -0.318 119.998 120.400 -0.141 0.000 2.084 164 D HA -0.214 4.430 4.640 0.007 0.000 0.194 164 D C 2.278 178.635 176.300 0.096 0.000 0.990 164 D CA 1.332 55.288 54.000 -0.074 0.000 0.826 164 D CB 0.071 40.639 40.800 -0.386 0.000 0.971 164 D HN 0.246 nan 8.370 nan 0.000 0.453 165 Q N -1.135 118.717 119.800 0.087 0.000 2.077 165 Q HA -0.223 4.121 4.340 0.007 0.000 0.206 165 Q C 2.163 178.316 176.000 0.255 0.000 0.989 165 Q CA 1.442 57.345 55.803 0.166 0.000 0.853 165 Q CB -0.324 28.487 28.738 0.123 0.000 0.907 165 Q HN 0.501 nan 8.270 nan 0.000 0.418 166 Y N -0.452 119.936 120.300 0.145 0.000 2.242 166 Y HA -0.217 4.337 4.550 0.007 0.000 0.291 166 Y C 2.288 178.355 175.900 0.279 0.000 1.137 166 Y CA 1.512 59.726 58.100 0.189 0.000 1.181 166 Y CB -0.318 38.206 38.460 0.105 0.000 0.989 166 Y HN 0.331 nan 8.280 nan 0.000 0.527 167 H N -0.513 118.719 119.070 0.270 0.000 2.428 167 H HA -0.110 4.450 4.556 0.007 0.000 0.296 167 H C 2.050 177.504 175.328 0.210 0.000 1.062 167 H CA 1.377 57.550 56.048 0.209 0.000 1.350 167 H CB -0.017 29.836 29.762 0.152 0.000 1.403 167 H HN 0.316 nan 8.280 nan 0.000 0.533 168 I N -0.034 120.655 120.570 0.198 0.000 2.252 168 I HA -0.256 3.918 4.170 0.007 0.000 0.245 168 I C 2.255 178.552 176.117 0.301 0.000 1.102 168 I CA 0.799 62.215 61.300 0.194 0.000 1.385 168 I CB -0.325 37.838 38.000 0.270 0.000 1.064 168 I HN 0.182 nan 8.210 nan 0.000 0.414 169 F N 1.403 121.436 119.950 0.138 0.000 2.146 169 F HA -0.128 4.403 4.527 0.007 0.000 0.298 169 F C 1.249 177.014 175.800 -0.059 0.000 1.096 169 F CA 1.227 59.131 58.000 -0.159 0.000 1.275 169 F CB 0.340 39.071 39.000 -0.448 0.000 1.008 169 F HN -0.071 nan 8.300 nan 0.000 0.480 170 E N -0.616 119.700 120.200 0.194 0.000 2.621 170 E HA 0.276 4.630 4.350 0.007 0.000 0.263 170 E C -2.215 174.478 176.600 0.154 0.000 1.033 170 E CA -2.809 53.673 56.400 0.136 0.000 0.778 170 E CB 1.074 30.925 29.700 0.252 0.000 1.426 170 E HN -0.045 nan 8.360 nan 0.000 0.394 171 P HA -0.083 nan 4.420 nan 0.000 0.221 171 P C 0.285 177.686 177.300 0.169 0.000 1.145 171 P CA 1.083 64.159 63.100 -0.040 0.000 0.795 171 P CB 0.348 32.000 31.700 -0.080 0.000 0.775 172 K N -1.155 119.344 120.400 0.165 0.000 2.387 172 K HA 0.050 4.374 4.320 0.007 0.000 0.198 172 K C 1.574 178.296 176.600 0.203 0.000 1.022 172 K CA 0.130 56.520 56.287 0.172 0.000 1.128 172 K CB -0.489 32.072 32.500 0.102 0.000 0.853 172 K HN 0.276 nan 8.250 nan 0.000 0.523 173 C N -0.307 119.158 119.300 0.275 0.000 2.449 173 C HA 0.092 4.556 4.460 0.007 0.000 0.283 173 C C 1.401 176.579 174.990 0.312 0.000 1.453 173 C CA 0.006 59.195 59.018 0.284 0.000 1.779 173 C CB -0.585 27.337 27.740 0.303 0.000 1.779 173 C HN 0.236 nan 8.230 nan 0.000 0.546 174 L N 0.810 122.188 121.223 0.259 0.000 2.693 174 L HA 0.287 4.631 4.340 0.007 0.000 0.235 174 L C 1.678 178.645 176.870 0.162 0.000 1.127 174 L CA 0.938 55.917 54.840 0.230 0.000 0.914 174 L CB -0.386 41.666 42.059 -0.012 0.000 1.193 174 L HN 0.183 nan 8.230 nan 0.000 0.502 175 D N 0.494 120.959 120.400 0.109 0.000 2.117 175 D HA -0.131 4.513 4.640 0.007 0.000 0.197 175 D C 2.107 178.357 176.300 -0.083 0.000 0.987 175 D CA 1.487 55.503 54.000 0.028 0.000 0.829 175 D CB 0.141 40.961 40.800 0.034 0.000 0.961 175 D HN 0.284 nan 8.370 nan 0.000 0.460 176 A N -0.233 122.446 122.820 -0.236 0.000 2.168 176 A HA -0.024 4.299 4.320 0.007 0.000 0.215 176 A C 0.331 177.439 177.584 -0.794 0.000 1.152 176 A CA 0.341 52.024 52.037 -0.590 0.000 0.716 176 A CB -0.433 18.031 19.000 -0.893 0.000 0.794 176 A HN 0.121 nan 8.150 nan 0.000 0.465 177 F N -0.341 119.618 119.950 0.015 0.000 2.453 177 F HA 0.327 4.858 4.527 0.007 0.000 0.358 177 F C -1.671 174.132 175.800 0.006 0.000 1.129 177 F CA -2.520 55.487 58.000 0.012 0.000 1.200 177 F CB 0.941 39.954 39.000 0.020 0.000 1.431 177 F HN -0.022 nan 8.300 nan 0.000 0.503 178 P HA -0.300 nan 4.420 nan 0.000 0.217 178 P C 1.464 178.808 177.300 0.074 0.000 1.162 178 P CA 1.925 65.063 63.100 0.063 0.000 0.901 178 P CB 0.140 31.855 31.700 0.025 0.000 0.793 179 N N 0.231 118.977 118.700 0.078 0.000 2.364 179 N HA -0.132 4.612 4.740 0.007 0.000 0.183 179 N C 1.757 177.312 175.510 0.076 0.000 1.022 179 N CA 1.227 54.303 53.050 0.043 0.000 0.883 179 N CB -1.387 37.100 38.487 -0.000 0.000 0.965 179 N HN 0.252 nan 8.380 nan 0.000 0.438 180 L N 0.086 121.379 121.223 0.117 0.000 2.131 180 L HA 0.043 4.386 4.340 0.007 0.000 0.206 180 L C 2.390 179.357 176.870 0.161 0.000 1.087 180 L CA 0.859 55.784 54.840 0.142 0.000 0.767 180 L CB -0.263 41.856 42.059 0.100 0.000 0.917 180 L HN 0.111 nan 8.230 nan 0.000 0.441 181 K N -0.017 120.443 120.400 0.100 0.000 2.097 181 K HA -0.141 4.183 4.320 0.007 0.000 0.205 181 K C 1.543 178.191 176.600 0.078 0.000 1.050 181 K CA 1.185 57.507 56.287 0.058 0.000 0.938 181 K CB -0.203 32.314 32.500 0.029 0.000 0.718 181 K HN 0.247 nan 8.250 nan 0.000 0.442 182 D N 0.822 121.265 120.400 0.072 0.000 2.117 182 D HA -0.157 4.487 4.640 0.007 0.000 0.197 182 D C 1.645 177.967 176.300 0.038 0.000 0.987 182 D CA 0.864 54.885 54.000 0.035 0.000 0.829 182 D CB -0.307 40.493 40.800 0.000 0.000 0.961 182 D HN 0.099 nan 8.370 nan 0.000 0.460 183 F N 1.397 121.323 119.950 -0.040 0.000 2.102 183 F HA -0.132 4.399 4.527 0.007 0.000 0.298 183 F C 2.090 177.972 175.800 0.136 0.000 1.105 183 F CA 1.165 59.152 58.000 -0.022 0.000 1.239 183 F CB -0.343 38.657 39.000 0.000 0.000 0.991 183 F HN -0.116 nan 8.300 nan 0.000 0.474 184 L N 0.133 121.432 121.223 0.126 0.000 2.042 184 L HA -0.225 4.119 4.340 0.007 0.000 0.210 184 L C 2.840 179.778 176.870 0.114 0.000 1.076 184 L CA 1.279 56.219 54.840 0.167 0.000 0.749 184 L CB -1.378 40.822 42.059 0.236 0.000 0.893 184 L HN 0.302 nan 8.230 nan 0.000 0.432 185 A N -0.074 122.779 122.820 0.055 0.000 1.873 185 A HA -0.225 4.099 4.320 0.007 0.000 0.215 185 A C 2.450 180.019 177.584 -0.024 0.000 1.186 185 A CA 1.568 53.624 52.037 0.032 0.000 0.616 185 A CB -0.564 18.453 19.000 0.027 0.000 0.823 185 A HN 0.306 nan 8.150 nan 0.000 0.442 186 R N -1.736 118.712 120.500 -0.086 0.000 2.083 186 R HA -0.185 4.159 4.340 0.007 0.000 0.237 186 R C 1.983 178.265 176.300 -0.030 0.000 1.137 186 R CA 2.011 58.043 56.100 -0.114 0.000 0.951 186 R CB -0.446 29.665 30.300 -0.315 0.000 0.851 186 R HN 0.529 nan 8.270 nan 0.000 0.434 187 F N 1.606 121.415 119.950 -0.234 0.000 2.113 187 F HA -0.113 4.418 4.527 0.006 0.000 0.297 187 F C 1.883 177.500 175.800 -0.305 0.000 1.103 187 F CA 1.651 59.481 58.000 -0.283 0.000 1.248 187 F CB 0.008 38.633 39.000 -0.626 0.000 0.999 187 F HN 0.066 nan 8.300 nan 0.000 0.475 188 E N -0.415 119.687 120.200 -0.164 0.000 2.268 188 E HA -0.098 4.256 4.350 0.007 0.000 0.195 188 E C 2.313 178.822 176.600 -0.152 0.000 0.995 188 E CA 0.697 57.008 56.400 -0.149 0.000 0.836 188 E CB -0.494 29.233 29.700 0.044 0.000 0.763 188 E HN 0.562 nan 8.360 nan 0.000 0.491 189 G N 1.086 109.813 108.800 -0.121 0.000 2.598 189 G HA2 -0.057 3.907 3.960 0.007 0.000 0.215 189 G HA3 -0.057 3.907 3.960 0.007 0.000 0.215 189 G C 0.689 175.535 174.900 -0.089 0.000 1.131 189 G CA -0.127 44.927 45.100 -0.077 0.000 0.785 189 G HN 0.030 nan 8.290 nan 0.000 0.539 190 L N 0.789 121.913 121.223 -0.165 0.000 2.455 190 L HA 0.133 4.477 4.340 0.007 0.000 0.272 190 L C 1.872 178.679 176.870 -0.104 0.000 1.174 190 L CA -0.437 54.326 54.840 -0.129 0.000 0.869 190 L CB 0.995 42.929 42.059 -0.209 0.000 1.130 190 L HN 0.107 nan 8.230 nan 0.000 0.474 191 K N 2.855 123.219 120.400 -0.060 0.000 2.000 191 K HA -0.269 4.055 4.320 0.007 0.000 0.218 191 K C 1.739 178.307 176.600 -0.054 0.000 1.053 191 K CA 2.074 58.328 56.287 -0.055 0.000 0.946 191 K CB 0.103 32.572 32.500 -0.052 0.000 0.723 191 K HN 0.426 nan 8.250 nan 0.000 0.446 192 K N 0.411 120.774 120.400 -0.062 0.000 2.103 192 K HA -0.099 4.225 4.320 0.007 0.000 0.207 192 K C 1.986 178.595 176.600 0.015 0.000 1.048 192 K CA 1.285 57.549 56.287 -0.038 0.000 0.930 192 K CB -0.182 32.266 32.500 -0.086 0.000 0.716 192 K HN 0.233 nan 8.250 nan 0.000 0.444 193 I N 0.085 120.635 120.570 -0.033 0.000 2.202 193 I HA -0.191 3.982 4.170 0.007 0.000 0.242 193 I C 2.299 178.396 176.117 -0.034 0.000 1.091 193 I CA 1.298 62.566 61.300 -0.052 0.000 1.368 193 I CB -1.544 36.238 38.000 -0.364 0.000 1.058 193 I HN 0.127 nan 8.210 nan 0.000 0.410 194 S N 0.759 116.408 115.700 -0.085 0.000 2.387 194 S HA -0.198 4.276 4.470 0.007 0.000 0.230 194 S C 2.211 176.774 174.600 -0.063 0.000 1.035 194 S CA 1.682 59.833 58.200 -0.082 0.000 1.014 194 S CB -0.211 62.948 63.200 -0.068 0.000 0.836 194 S HN 0.486 nan 8.310 nan 0.000 0.466 195 A N 0.141 122.950 122.820 -0.018 0.000 1.873 195 A HA -0.023 4.300 4.320 0.007 0.000 0.215 195 A C 2.040 179.653 177.584 0.047 0.000 1.186 195 A CA 1.626 53.668 52.037 0.009 0.000 0.616 195 A CB -1.283 17.729 19.000 0.019 0.000 0.823 195 A HN 0.728 nan 8.150 nan 0.000 0.442 196 Y N 0.419 120.690 120.300 -0.048 0.000 2.165 196 Y HA -0.227 4.328 4.550 0.007 0.000 0.286 196 Y C 2.265 178.110 175.900 -0.091 0.000 1.155 196 Y CA 1.981 60.078 58.100 -0.005 0.000 1.164 196 Y CB -0.492 38.002 38.460 0.057 0.000 0.978 196 Y HN 0.298 nan 8.280 nan 0.000 0.513 197 M N -0.260 119.072 119.600 -0.446 0.000 2.267 197 M HA -0.247 4.237 4.480 0.007 0.000 0.263 197 M C 1.590 177.516 176.300 -0.623 0.000 1.063 197 M CA 1.891 56.576 55.300 -1.025 0.000 1.090 197 M CB -0.188 31.979 32.600 -0.722 0.000 1.392 197 M HN 0.125 nan 8.290 nan 0.000 0.422 198 K N -0.242 119.988 120.400 -0.283 0.000 2.393 198 K HA 0.059 4.382 4.320 0.007 0.000 0.193 198 K C 0.899 177.456 176.600 -0.071 0.000 1.026 198 K CA 0.065 56.270 56.287 -0.137 0.000 1.064 198 K CB 0.176 32.628 32.500 -0.079 0.000 0.833 198 K HN 0.281 nan 8.250 nan 0.000 0.521 199 S N 0.065 115.724 115.700 -0.069 0.000 2.614 199 S HA 0.026 4.500 4.470 0.007 0.000 0.265 199 S C 1.419 176.037 174.600 0.031 0.000 1.303 199 S CA -0.180 58.026 58.200 0.011 0.000 1.000 199 S CB 1.512 64.768 63.200 0.094 0.000 0.935 199 S HN 0.212 nan 8.310 nan 0.000 0.551 200 S N 1.501 117.231 115.700 0.050 0.000 2.423 200 S HA -0.091 4.382 4.470 0.007 0.000 0.231 200 S C 1.703 176.346 174.600 0.072 0.000 1.014 200 S CA 0.555 58.786 58.200 0.052 0.000 0.965 200 S CB -0.509 62.715 63.200 0.040 0.000 0.785 200 S HN 0.788 nan 8.310 nan 0.000 0.495 201 R N -0.514 120.051 120.500 0.108 0.000 2.148 201 R HA 0.138 4.482 4.340 0.007 0.000 0.223 201 R C 0.110 176.490 176.300 0.133 0.000 1.088 201 R CA 0.372 56.574 56.100 0.170 0.000 0.985 201 R CB -0.329 30.178 30.300 0.345 0.000 0.880 201 R HN 0.464 nan 8.270 nan 0.000 0.451 202 Y N 1.543 121.730 120.300 -0.188 0.000 2.721 202 Y HA -0.032 4.522 4.550 0.006 0.000 0.329 202 Y C -0.133 175.732 175.900 -0.058 0.000 1.211 202 Y CA 0.244 58.153 58.100 -0.319 0.000 1.512 202 Y CB 0.285 38.520 38.460 -0.374 0.000 1.249 202 Y HN -0.017 nan 8.280 nan 0.000 0.549 203 L N 6.798 127.739 121.223 -0.471 0.000 2.462 203 L HA 0.173 4.517 4.340 0.007 0.000 0.255 203 L C 0.623 177.208 176.870 -0.474 0.000 1.076 203 L CA -0.018 54.629 54.840 -0.322 0.000 0.920 203 L CB 1.112 43.132 42.059 -0.066 0.000 1.214 203 L HN 0.786 nan 8.230 nan 0.000 0.472 204 S N 1.293 116.629 115.700 -0.608 0.000 2.362 204 S HA 0.054 4.528 4.470 0.007 0.000 0.221 204 S C 0.775 175.181 174.600 -0.322 0.000 1.032 204 S CA 1.377 59.286 58.200 -0.486 0.000 0.973 204 S CB 0.170 63.244 63.200 -0.210 0.000 0.849 204 S HN 0.774 nan 8.310 nan 0.000 0.465 205 T N 0.255 114.668 114.554 -0.235 0.000 2.883 205 T HA 0.632 4.986 4.350 0.007 0.000 0.301 205 T C -3.210 171.385 174.700 -0.174 0.000 1.158 205 T CA -1.742 60.224 62.100 -0.223 0.000 1.007 205 T CB 1.414 70.152 68.868 -0.216 0.000 1.186 205 T HN 0.005 nan 8.240 nan 0.000 0.499 206 P HA 0.381 nan 4.420 nan 0.000 0.272 206 P C 0.468 177.612 177.300 -0.259 0.000 1.223 206 P CA -0.515 62.446 63.100 -0.232 0.000 0.784 206 P CB 1.032 32.627 31.700 -0.175 0.000 0.923 207 I N -0.060 120.276 120.570 -0.390 0.000 2.400 207 I HA -0.051 4.123 4.170 0.007 0.000 0.248 207 I C 0.870 176.637 176.117 -0.583 0.000 1.109 207 I CA 0.994 61.962 61.300 -0.554 0.000 1.425 207 I CB -0.165 37.364 38.000 -0.785 0.000 1.094 207 I HN 0.166 nan 8.210 nan 0.000 0.425 208 F N 0.311 120.205 119.950 -0.093 0.000 2.518 208 F HA 0.326 4.857 4.527 0.006 0.000 0.338 208 F C 1.086 176.828 175.800 -0.097 0.000 1.065 208 F CA -1.195 56.778 58.000 -0.044 0.000 1.012 208 F CB 0.709 39.660 39.000 -0.081 0.000 1.297 208 F HN -0.153 nan 8.300 nan 0.000 0.489 209 S N 0.059 115.853 115.700 0.156 0.000 2.641 209 S HA 0.235 4.708 4.470 0.007 0.000 0.261 209 S C 0.783 175.335 174.600 -0.080 0.000 1.257 209 S CA -0.595 57.578 58.200 -0.046 0.000 0.983 209 S CB 0.639 63.743 63.200 -0.160 0.000 0.990 209 S HN 0.639 nan 8.310 nan 0.000 0.572 210 K N -0.394 119.960 120.400 -0.076 0.000 2.362 210 K HA 0.027 4.351 4.320 0.007 0.000 0.200 210 K C 1.698 178.273 176.600 -0.042 0.000 1.046 210 K CA 0.635 56.921 56.287 -0.001 0.000 0.952 210 K CB -0.499 32.086 32.500 0.142 0.000 0.753 210 K HN 0.498 nan 8.250 nan 0.000 0.466 211 L N 0.713 121.774 121.223 -0.271 0.000 2.376 211 L HA 0.021 4.365 4.340 0.007 0.000 0.219 211 L C 0.801 177.400 176.870 -0.453 0.000 1.133 211 L CA 0.254 54.804 54.840 -0.483 0.000 0.816 211 L CB -0.117 41.624 42.059 -0.529 0.000 0.933 211 L HN 0.010 nan 8.230 nan 0.000 0.449 212 A N -1.116 121.327 122.820 -0.629 0.000 2.296 212 A HA 0.210 4.534 4.320 0.007 0.000 0.264 212 A C 0.739 178.012 177.584 -0.518 0.000 1.097 212 A CA -0.315 51.156 52.037 -0.943 0.000 0.811 212 A CB 0.311 18.638 19.000 -1.121 0.000 1.072 212 A HN 0.331 nan 8.150 nan 0.000 0.495 213 Q N -1.473 117.987 119.800 -0.567 0.000 2.356 213 Q HA 0.090 4.434 4.340 0.007 0.000 0.205 213 Q C -0.799 174.859 176.000 -0.570 0.000 0.901 213 Q CA 0.361 55.861 55.803 -0.505 0.000 0.938 213 Q CB 0.506 28.933 28.738 -0.518 0.000 1.081 213 Q HN 0.680 nan 8.270 nan 0.000 0.517 214 W N -0.410 120.486 121.300 -0.674 0.000 3.217 214 W HA 0.333 4.996 4.660 0.006 0.000 0.323 214 W C -0.148 176.302 176.519 -0.115 0.000 1.216 214 W CA -0.507 56.584 57.345 -0.422 0.000 1.194 214 W CB 1.151 30.316 29.460 -0.492 0.000 1.397 214 W HN -0.131 nan 8.180 nan 0.000 0.537 215 S N 3.348 118.396 115.700 -1.086 0.000 3.550 215 S HA -0.302 4.172 4.470 0.007 0.000 0.372 215 S C 0.564 174.923 174.600 -0.401 0.000 0.966 215 S CA 1.617 59.231 58.200 -0.977 0.000 1.229 215 S CB -1.320 61.038 63.200 -1.405 0.000 0.917 215 S HN 0.774 nan 8.310 nan 0.000 0.496 216 N N 0.404 118.925 118.700 -0.299 0.000 2.205 216 N HA 0.177 4.921 4.740 0.007 0.000 0.201 216 N C -0.042 175.387 175.510 -0.136 0.000 1.128 216 N CA 0.292 53.236 53.050 -0.177 0.000 0.867 216 N CB 0.204 38.580 38.487 -0.184 0.000 0.996 216 N HN 0.860 nan 8.380 nan 0.000 0.503 217 K N 0.000 120.306 120.400 -0.157 0.000 2.780 217 K HA 0.000 4.324 4.320 0.007 0.000 0.191 217 K CA 0.000 56.219 56.287 -0.113 0.000 0.838 217 K CB 0.000 32.445 32.500 -0.092 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543