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 1va4_1_E DATA FIRST_RESID 1 DATA SEQUENCE STFVAKDGTQ IYFKDWGSGK PVLFSHGWLL DADMWEYQME YLSSRGYRTI DATA SEQUENCE AFDRRGFGRS DQPWTGNDYD TFADDIAQLI EHLDLKEVTL VGFSMGGGDV DATA SEQUENCE ARYIARHGSA RVAGLVLLGA VTPLFGQKPD YPQGVPLDVF ARFKTELLKD DATA SEQUENCE RAQFISDFNA PFYGINKGQV VSQGVQTQTL QIALLASLKA TVDCVTAFAE DATA SEQUENCE TDFRPDMAKI DVPTLVIHGD GDQIVPFETT GKVAAELIKG AELKVYKDAP DATA SEQUENCE HGFAVTHAQQ LNEDLLAFLK R 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.176 174.600 -0.706 0.000 1.055 1 S CA 0.000 57.731 58.200 -0.782 0.000 1.107 1 S CB 0.000 62.392 63.200 -1.348 0.000 0.593 2 T N -0.232 114.198 114.554 -0.207 0.000 2.896 2 T HA 0.901 5.251 4.350 -0.000 0.000 0.297 2 T C -0.992 173.886 174.700 0.296 0.000 1.108 2 T CA -0.886 61.260 62.100 0.077 0.000 1.004 2 T CB 1.437 70.330 68.868 0.042 0.000 1.159 2 T HN 0.900 nan 8.240 nan 0.000 0.499 3 F N -0.616 119.379 119.950 0.074 0.000 2.650 3 F HA 0.876 5.403 4.527 0.000 0.000 0.320 3 F C -1.908 173.863 175.800 -0.050 0.000 1.091 3 F CA -1.563 56.338 58.000 -0.166 0.000 0.962 3 F CB 1.203 39.835 39.000 -0.614 0.000 1.363 3 F HN 0.465 nan 8.300 nan 0.000 0.482 4 V N 2.464 122.316 119.914 -0.104 0.000 2.378 4 V HA 0.720 4.840 4.120 -0.000 0.000 0.288 4 V C 0.439 176.527 176.094 -0.010 0.000 1.016 4 V CA -0.589 61.625 62.300 -0.144 0.000 0.840 4 V CB 0.618 32.432 31.823 -0.015 0.000 0.994 4 V HN 1.168 nan 8.190 nan 0.000 0.431 5 A N 4.063 126.815 122.820 -0.113 0.000 2.366 5 A HA 0.297 4.617 4.320 -0.000 0.000 0.250 5 A C 1.523 179.159 177.584 0.087 0.000 1.099 5 A CA 0.180 52.271 52.037 0.090 0.000 0.794 5 A CB 0.133 19.166 19.000 0.054 0.000 1.056 5 A HN 0.947 nan 8.150 nan 0.000 0.499 6 K N -0.227 120.237 120.400 0.107 0.000 2.113 6 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 6 K C 0.879 177.517 176.600 0.062 0.000 1.047 6 K CA 2.166 58.502 56.287 0.083 0.000 0.928 6 K CB -0.163 32.387 32.500 0.083 0.000 0.716 6 K HN 0.855 nan 8.250 nan 0.000 0.446 7 D N -1.591 118.843 120.400 0.058 0.000 2.336 7 D HA 0.034 4.674 4.640 -0.000 0.000 0.229 7 D C 0.959 177.284 176.300 0.042 0.000 1.061 7 D CA 0.812 54.842 54.000 0.049 0.000 0.875 7 D CB 0.336 41.167 40.800 0.052 0.000 0.904 7 D HN 0.443 nan 8.370 nan 0.000 0.525 8 G N -0.704 108.116 108.800 0.035 0.000 2.176 8 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.232 8 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.232 8 G C 0.312 175.216 174.900 0.007 0.000 0.986 8 G CA 0.107 45.221 45.100 0.024 0.000 0.643 8 G HN 0.409 nan 8.290 nan 0.000 0.522 9 T N 1.663 116.218 114.554 0.002 0.000 2.769 9 T HA 0.402 4.752 4.350 -0.000 0.000 0.293 9 T C 0.428 175.071 174.700 -0.095 0.000 0.931 9 T CA 0.354 62.445 62.100 -0.015 0.000 1.139 9 T CB 1.336 70.214 68.868 0.017 0.000 0.881 9 T HN 0.506 nan 8.240 nan 0.000 0.532 10 Q N 3.983 123.736 119.800 -0.079 0.000 2.296 10 Q HA 0.241 4.581 4.340 -0.000 0.000 0.262 10 Q C -0.748 175.170 176.000 -0.138 0.000 0.981 10 Q CA -0.332 55.392 55.803 -0.132 0.000 0.905 10 Q CB 0.357 29.069 28.738 -0.043 0.000 1.186 10 Q HN 0.474 nan 8.270 nan 0.000 0.399 11 I N 4.894 125.274 120.570 -0.318 0.000 2.378 11 I HA 0.157 4.327 4.170 -0.000 0.000 0.291 11 I C -0.517 175.656 176.117 0.094 0.000 0.992 11 I CA -0.746 60.465 61.300 -0.148 0.000 1.154 11 I CB 0.787 38.517 38.000 -0.449 0.000 1.315 11 I HN 0.711 nan 8.210 nan 0.000 0.448 12 Y N 8.403 128.781 120.300 0.130 0.000 2.309 12 Y HA 0.487 5.037 4.550 0.000 0.000 0.327 12 Y C -0.633 175.481 175.900 0.356 0.000 1.172 12 Y CA -0.191 58.004 58.100 0.157 0.000 1.280 12 Y CB 0.769 39.280 38.460 0.085 0.000 1.234 12 Y HN 0.428 nan 8.280 nan 0.000 0.512 13 F N 2.506 122.150 119.950 -0.510 0.000 2.686 13 F HA 0.700 5.227 4.527 0.000 0.000 0.311 13 F C -2.022 173.477 175.800 -0.501 0.000 1.128 13 F CA -1.595 56.252 58.000 -0.256 0.000 0.946 13 F CB 1.337 40.396 39.000 0.099 0.000 1.336 13 F HN 0.276 nan 8.300 nan 0.000 0.457 14 K N 0.833 121.143 120.400 -0.151 0.000 2.259 14 K HA 0.479 4.799 4.320 -0.000 0.000 0.249 14 K C -1.893 174.701 176.600 -0.009 0.000 0.942 14 K CA -0.927 55.200 56.287 -0.266 0.000 0.816 14 K CB 2.070 34.263 32.500 -0.511 0.000 1.155 14 K HN 0.716 nan 8.250 nan 0.000 0.428 15 D N 2.306 122.747 120.400 0.069 0.000 2.402 15 D HA 0.231 4.871 4.640 -0.000 0.000 0.252 15 D C -1.490 175.036 176.300 0.376 0.000 1.294 15 D CA -0.399 53.745 54.000 0.239 0.000 0.948 15 D CB 0.593 41.617 40.800 0.373 0.000 1.202 15 D HN 0.289 nan 8.370 nan 0.000 0.561 16 W N 3.269 124.645 121.300 0.127 0.000 2.573 16 W HA 0.670 5.330 4.660 -0.000 0.000 0.326 16 W C 0.991 177.568 176.519 0.096 0.000 1.049 16 W CA -0.293 57.110 57.345 0.096 0.000 1.220 16 W CB 1.251 30.769 29.460 0.095 0.000 1.373 16 W HN 0.687 nan 8.180 nan 0.000 0.507 17 G N 1.377 110.335 108.800 0.264 0.000 2.642 17 G HA2 0.125 4.085 3.960 -0.000 0.000 0.231 17 G HA3 0.125 4.085 3.960 -0.000 0.000 0.231 17 G C -0.442 174.536 174.900 0.130 0.000 1.338 17 G CA -0.092 45.105 45.100 0.162 0.000 0.883 17 G HN 1.365 nan 8.290 nan 0.000 0.570 18 S N -1.449 114.306 115.700 0.092 0.000 2.596 18 S HA 1.050 5.520 4.470 -0.000 0.000 0.270 18 S C 0.427 175.044 174.600 0.027 0.000 1.155 18 S CA 0.691 58.926 58.200 0.058 0.000 0.827 18 S CB 1.582 64.801 63.200 0.031 0.000 1.130 18 S HN 3.226 nan 8.310 nan 0.000 0.467 19 G N 1.149 109.956 108.800 0.011 0.000 2.352 19 G HA2 0.046 4.006 3.960 -0.000 0.000 0.324 19 G HA3 0.046 4.006 3.960 -0.000 0.000 0.324 19 G C -1.450 173.465 174.900 0.025 0.000 1.249 19 G CA -0.938 44.143 45.100 -0.032 0.000 1.053 19 G HN 0.827 nan 8.290 nan 0.000 0.492 20 K N 1.962 122.383 120.400 0.035 0.000 2.451 20 K HA 0.285 4.605 4.320 -0.000 0.000 0.280 20 K C -2.114 174.601 176.600 0.191 0.000 1.020 20 K CA -0.610 55.750 56.287 0.123 0.000 1.008 20 K CB 1.035 33.647 32.500 0.186 0.000 0.917 20 K HN 0.318 nan 8.250 nan 0.000 0.478 21 P HA 0.143 nan 4.420 nan 0.000 0.284 21 P C -0.800 176.509 177.300 0.016 0.000 1.253 21 P CA -0.441 62.703 63.100 0.073 0.000 0.800 21 P CB 1.037 32.750 31.700 0.021 0.000 0.961 22 V N 4.776 124.677 119.914 -0.022 0.000 2.407 22 V HA 0.364 4.484 4.120 -0.000 0.000 0.291 22 V C 0.142 176.033 176.094 -0.338 0.000 1.018 22 V CA -0.646 61.516 62.300 -0.231 0.000 0.842 22 V CB 1.597 33.252 31.823 -0.280 0.000 0.996 22 V HN 0.474 nan 8.190 nan 0.000 0.426 23 L N 5.455 126.422 121.223 -0.427 0.000 2.313 23 L HA 0.698 5.038 4.340 -0.000 0.000 0.283 23 L C -1.337 175.241 176.870 -0.487 0.000 1.013 23 L CA -0.262 54.401 54.840 -0.295 0.000 0.816 23 L CB 1.222 43.175 42.059 -0.177 0.000 1.236 23 L HN 0.496 nan 8.230 nan 0.000 0.419 24 F N 2.861 122.615 119.950 -0.327 0.000 2.443 24 F HA 0.449 4.976 4.527 0.000 0.000 0.335 24 F C 0.415 176.002 175.800 -0.356 0.000 1.104 24 F CA -0.390 57.174 58.000 -0.726 0.000 1.013 24 F CB 2.116 40.155 39.000 -1.602 0.000 1.136 24 F HN 0.331 nan 8.300 nan 0.000 0.470 25 S N 2.237 117.949 115.700 0.020 0.000 2.596 25 S HA 0.390 4.860 4.470 -0.000 0.000 0.318 25 S C -0.694 174.132 174.600 0.376 0.000 1.097 25 S CA -0.767 57.482 58.200 0.083 0.000 1.080 25 S CB -0.148 63.173 63.200 0.201 0.000 0.991 25 S HN 0.718 nan 8.310 nan 0.000 0.471 26 H N 2.537 121.778 119.070 0.285 0.000 2.597 26 H HA 0.716 5.272 4.556 0.000 0.000 0.370 26 H C 0.914 176.312 175.328 0.117 0.000 1.281 26 H CA -0.053 56.147 56.048 0.253 0.000 1.422 26 H CB -0.076 29.663 29.762 -0.039 0.000 1.524 26 H HN 0.592 nan 8.280 nan 0.000 0.607 27 G N -1.091 107.928 108.800 0.366 0.000 2.563 27 G HA2 0.133 4.093 3.960 -0.000 0.000 0.283 27 G HA3 0.133 4.093 3.960 -0.000 0.000 0.283 27 G C -1.137 173.905 174.900 0.237 0.000 1.309 27 G CA -0.988 44.276 45.100 0.273 0.000 1.022 27 G HN 0.753 nan 8.290 nan 0.000 0.501 28 W N 0.058 121.363 121.300 0.008 0.000 2.223 28 W HA 0.331 4.991 4.660 0.000 0.000 0.334 28 W C 1.007 177.529 176.519 0.004 0.000 1.334 28 W CA 0.276 57.611 57.345 -0.017 0.000 1.246 28 W CB -0.157 29.406 29.460 0.172 0.000 1.184 28 W HN 0.523 nan 8.180 nan 0.000 0.563 29 L N 2.207 123.245 121.223 -0.310 0.000 4.342 29 L HA -0.357 3.983 4.340 -0.000 0.000 0.395 29 L C 0.794 177.623 176.870 -0.068 0.000 0.764 29 L CA 0.703 55.405 54.840 -0.230 0.000 2.417 29 L CB -1.786 39.957 42.059 -0.527 0.000 1.210 29 L HN 0.469 nan 8.230 nan 0.000 0.626 30 L N -0.104 121.045 121.223 -0.124 0.000 2.874 30 L HA 0.605 4.945 4.340 -0.000 0.000 0.229 30 L C 0.203 176.756 176.870 -0.528 0.000 1.200 30 L CA 0.001 54.702 54.840 -0.231 0.000 0.976 30 L CB 0.479 42.429 42.059 -0.182 0.000 1.887 30 L HN 0.226 nan 8.230 nan 0.000 0.543 31 D N -2.209 117.765 120.400 -0.710 0.000 2.946 31 D HA 0.225 4.865 4.640 -0.000 0.000 0.337 31 D C 0.199 176.179 176.300 -0.534 0.000 1.332 31 D CA -0.026 53.402 54.000 -0.953 0.000 0.935 31 D CB 0.756 41.337 40.800 -0.365 0.000 1.440 31 D HN 0.407 nan 8.370 nan 0.000 0.540 32 A N -0.331 122.384 122.820 -0.174 0.000 2.076 32 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 32 A C 1.312 178.887 177.584 -0.015 0.000 1.160 32 A CA 2.033 54.109 52.037 0.065 0.000 0.653 32 A CB -0.948 18.146 19.000 0.156 0.000 0.801 32 A HN 0.512 nan 8.150 nan 0.000 0.455 33 D N 0.004 120.343 120.400 -0.102 0.000 2.263 33 D HA -0.176 4.464 4.640 -0.000 0.000 0.208 33 D C 1.943 178.144 176.300 -0.165 0.000 0.971 33 D CA 1.570 55.504 54.000 -0.110 0.000 0.867 33 D CB -0.495 40.248 40.800 -0.094 0.000 0.929 33 D HN 0.807 nan 8.370 nan 0.000 0.492 34 M N -2.362 117.064 119.600 -0.290 0.000 2.446 34 M HA -0.070 4.410 4.480 -0.000 0.000 0.263 34 M C 1.110 177.120 176.300 -0.484 0.000 1.066 34 M CA 1.240 56.286 55.300 -0.423 0.000 1.087 34 M CB -0.482 31.737 32.600 -0.636 0.000 1.406 34 M HN -0.022 nan 8.290 nan 0.000 0.459 35 W N 1.985 123.152 121.300 -0.223 0.000 3.278 35 W HA 0.151 4.811 4.660 -0.000 0.000 0.308 35 W C 2.063 178.382 176.519 -0.333 0.000 1.253 35 W CA 0.054 57.172 57.345 -0.379 0.000 1.759 35 W CB -0.019 29.061 29.460 -0.634 0.000 1.093 35 W HN 0.436 nan 8.180 nan 0.000 0.648 36 E N 0.058 120.216 120.200 -0.069 0.000 2.097 36 E HA -0.288 4.062 4.350 -0.000 0.000 0.196 36 E C 1.177 177.741 176.600 -0.060 0.000 1.000 36 E CA 1.542 57.882 56.400 -0.100 0.000 0.804 36 E CB -1.023 28.562 29.700 -0.190 0.000 0.740 36 E HN 0.377 nan 8.360 nan 0.000 0.454 37 Y N 1.124 121.469 120.300 0.074 0.000 2.263 37 Y HA -0.060 4.490 4.550 -0.000 0.000 0.292 37 Y C 2.531 178.512 175.900 0.135 0.000 1.130 37 Y CA 1.222 59.384 58.100 0.103 0.000 1.179 37 Y CB -0.172 38.314 38.460 0.043 0.000 0.998 37 Y HN 0.016 nan 8.280 nan 0.000 0.532 38 Q N -0.317 119.613 119.800 0.216 0.000 2.119 38 Q HA -0.134 4.206 4.340 -0.000 0.000 0.201 38 Q C 2.209 178.323 176.000 0.189 0.000 0.972 38 Q CA 1.534 57.440 55.803 0.172 0.000 0.847 38 Q CB -0.324 28.463 28.738 0.083 0.000 0.903 38 Q HN 0.515 nan 8.270 nan 0.000 0.433 39 M N -0.106 119.527 119.600 0.056 0.000 2.086 39 M HA -0.168 4.312 4.480 -0.000 0.000 0.261 39 M C 2.122 178.664 176.300 0.403 0.000 1.067 39 M CA 1.368 56.781 55.300 0.187 0.000 1.116 39 M CB -0.312 32.302 32.600 0.023 0.000 1.348 39 M HN 0.166 nan 8.290 nan 0.000 0.407 40 E N 0.207 120.651 120.200 0.407 0.000 2.085 40 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 40 E C 1.880 178.644 176.600 0.272 0.000 0.994 40 E CA 1.619 58.204 56.400 0.308 0.000 0.801 40 E CB -0.302 29.524 29.700 0.210 0.000 0.743 40 E HN 0.583 nan 8.360 nan 0.000 0.453 41 Y N 0.849 121.267 120.300 0.198 0.000 2.145 41 Y HA -0.164 4.386 4.550 -0.000 0.000 0.286 41 Y C 2.299 178.318 175.900 0.198 0.000 1.145 41 Y CA 1.749 59.956 58.100 0.180 0.000 1.148 41 Y CB -0.207 38.359 38.460 0.178 0.000 0.981 41 Y HN -0.015 nan 8.280 nan 0.000 0.507 42 L N -1.361 120.091 121.223 0.381 0.000 2.131 42 L HA -0.140 4.200 4.340 -0.000 0.000 0.206 42 L C 2.431 179.499 176.870 0.330 0.000 1.087 42 L CA 1.181 56.231 54.840 0.350 0.000 0.767 42 L CB -0.569 41.708 42.059 0.363 0.000 0.917 42 L HN 0.061 nan 8.230 nan 0.000 0.441 43 S N -0.796 115.083 115.700 0.299 0.000 2.453 43 S HA -0.097 4.373 4.470 -0.000 0.000 0.231 43 S C 2.019 176.698 174.600 0.131 0.000 1.005 43 S CA 0.870 59.218 58.200 0.247 0.000 0.949 43 S CB 0.006 63.386 63.200 0.300 0.000 0.774 43 S HN 0.278 nan 8.310 nan 0.000 0.510 44 S N 0.732 116.483 115.700 0.085 0.000 2.607 44 S HA 0.157 4.627 4.470 -0.000 0.000 0.224 44 S C 1.103 175.692 174.600 -0.018 0.000 0.969 44 S CA 0.371 58.577 58.200 0.010 0.000 0.927 44 S CB 0.072 63.258 63.200 -0.022 0.000 0.772 44 S HN 0.369 nan 8.310 nan 0.000 0.533 45 R N -0.172 120.341 120.500 0.021 0.000 2.659 45 R HA 0.280 4.620 4.340 -0.000 0.000 0.418 45 R C 0.807 177.111 176.300 0.006 0.000 1.076 45 R CA 0.242 56.349 56.100 0.012 0.000 1.093 45 R CB 0.826 31.123 30.300 -0.005 0.000 1.400 45 R HN 0.268 nan 8.270 nan 0.000 0.583 46 G N 0.321 109.095 108.800 -0.044 0.000 2.131 46 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.223 46 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.223 46 G C -0.461 174.195 174.900 -0.406 0.000 0.990 46 G CA -0.241 44.733 45.100 -0.211 0.000 0.671 46 G HN 0.258 nan 8.290 nan 0.000 0.521 47 Y N -0.448 119.893 120.300 0.069 0.000 2.487 47 Y HA 0.698 5.248 4.550 -0.000 0.000 0.337 47 Y C 0.735 176.703 175.900 0.113 0.000 1.076 47 Y CA -1.135 57.017 58.100 0.087 0.000 1.115 47 Y CB 1.203 39.730 38.460 0.111 0.000 1.235 47 Y HN 0.181 nan 8.280 nan 0.000 0.468 48 R N 1.526 122.180 120.500 0.258 0.000 2.297 48 R HA 0.460 4.800 4.340 -0.000 0.000 0.308 48 R C -1.004 175.442 176.300 0.244 0.000 1.029 48 R CA -0.271 55.962 56.100 0.221 0.000 0.929 48 R CB 0.550 30.939 30.300 0.149 0.000 1.046 48 R HN 0.861 nan 8.270 nan 0.000 0.461 49 T N 2.099 116.819 114.554 0.276 0.000 2.841 49 T HA 0.595 4.945 4.350 -0.000 0.000 0.283 49 T C -0.265 174.549 174.700 0.190 0.000 1.000 49 T CA -0.816 61.453 62.100 0.281 0.000 0.977 49 T CB 1.313 70.414 68.868 0.389 0.000 0.979 49 T HN 0.394 nan 8.240 nan 0.000 0.446 50 I N 1.778 122.451 120.570 0.172 0.000 2.533 50 I HA 0.759 4.929 4.170 -0.000 0.000 0.290 50 I C -0.260 175.967 176.117 0.184 0.000 1.056 50 I CA -0.881 60.502 61.300 0.138 0.000 1.057 50 I CB 2.161 40.214 38.000 0.087 0.000 1.240 50 I HN 1.071 nan 8.210 nan 0.000 0.423 51 A N 5.431 128.350 122.820 0.165 0.000 2.488 51 A HA 0.869 5.189 4.320 -0.000 0.000 0.298 51 A C -1.153 176.615 177.584 0.307 0.000 1.044 51 A CA -0.496 51.656 52.037 0.192 0.000 0.693 51 A CB 0.958 20.004 19.000 0.077 0.000 1.272 51 A HN 0.591 nan 8.150 nan 0.000 0.402 52 F N -0.040 120.076 119.950 0.275 0.000 2.575 52 F HA 0.812 5.339 4.527 -0.000 0.000 0.330 52 F C -0.752 175.298 175.800 0.416 0.000 1.056 52 F CA -1.417 56.788 58.000 0.342 0.000 0.964 52 F CB 1.015 40.186 39.000 0.285 0.000 1.258 52 F HN 0.325 nan 8.300 nan 0.000 0.484 53 D N 1.793 122.480 120.400 0.479 0.000 2.280 53 D HA 0.197 4.837 4.640 -0.000 0.000 0.243 53 D C -0.037 176.607 176.300 0.573 0.000 1.129 53 D CA -0.284 53.960 54.000 0.407 0.000 0.848 53 D CB 1.282 42.282 40.800 0.333 0.000 1.107 53 D HN 0.629 nan 8.370 nan 0.000 0.471 54 R N 2.082 122.927 120.500 0.575 0.000 2.698 54 R HA -0.008 4.332 4.340 -0.000 0.000 0.266 54 R C 0.380 176.966 176.300 0.476 0.000 1.026 54 R CA -0.502 55.868 56.100 0.449 0.000 1.102 54 R CB 0.635 30.888 30.300 -0.079 0.000 0.978 54 R HN 0.472 nan 8.270 nan 0.000 0.436 55 R N 2.416 123.146 120.500 0.383 0.000 2.523 55 R HA 0.050 4.390 4.340 -0.000 0.000 0.281 55 R C 0.654 177.168 176.300 0.358 0.000 0.969 55 R CA 0.583 56.876 56.100 0.323 0.000 1.093 55 R CB 0.026 30.509 30.300 0.304 0.000 0.917 55 R HN 0.895 nan 8.270 nan 0.000 0.408 56 G N 1.343 110.242 108.800 0.164 0.000 2.176 56 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.253 56 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.253 56 G C -0.371 174.241 174.900 -0.480 0.000 0.979 56 G CA 0.111 45.150 45.100 -0.102 0.000 0.641 56 G HN 0.549 nan 8.290 nan 0.000 0.530 57 F N -0.165 119.837 119.950 0.087 0.000 2.577 57 F HA 0.640 5.167 4.527 0.000 0.000 0.318 57 F C 1.334 177.135 175.800 0.003 0.000 1.065 57 F CA 0.414 58.441 58.000 0.046 0.000 0.929 57 F CB 1.551 40.621 39.000 0.116 0.000 1.237 57 F HN 0.828 nan 8.300 nan 0.000 0.468 58 G N 2.081 110.929 108.800 0.081 0.000 2.622 58 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.307 58 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.307 58 G C 0.816 175.679 174.900 -0.062 0.000 1.226 58 G CA 0.616 45.702 45.100 -0.023 0.000 0.997 58 G HN 0.691 nan 8.290 nan 0.000 0.551 59 R N 0.807 121.242 120.500 -0.107 0.000 2.334 59 R HA 0.428 4.768 4.340 -0.000 0.000 0.216 59 R C 1.071 177.376 176.300 0.009 0.000 0.905 59 R CA 0.524 56.531 56.100 -0.156 0.000 1.064 59 R CB 0.321 30.303 30.300 -0.529 0.000 1.046 59 R HN 0.314 nan 8.270 nan 0.000 0.508 60 S N 0.729 116.485 115.700 0.094 0.000 2.632 60 S HA 0.088 4.558 4.470 -0.000 0.000 0.267 60 S C -0.078 174.560 174.600 0.062 0.000 1.276 60 S CA -0.674 57.600 58.200 0.124 0.000 0.998 60 S CB 0.810 64.127 63.200 0.195 0.000 0.953 60 S HN 0.074 nan 8.310 nan 0.000 0.547 61 D N 1.526 121.956 120.400 0.050 0.000 2.364 61 D HA 0.081 4.721 4.640 -0.000 0.000 0.236 61 D C 0.046 176.369 176.300 0.039 0.000 1.221 61 D CA 0.498 54.518 54.000 0.033 0.000 0.891 61 D CB 0.282 41.098 40.800 0.027 0.000 1.190 61 D HN 0.407 nan 8.370 nan 0.000 0.449 62 Q N 1.152 120.969 119.800 0.029 0.000 2.721 62 Q HA 0.286 4.626 4.340 -0.000 0.000 0.257 62 Q C -2.080 173.962 176.000 0.070 0.000 1.070 62 Q CA -1.498 54.320 55.803 0.026 0.000 0.910 62 Q CB 1.402 30.137 28.738 -0.006 0.000 1.163 62 Q HN 0.259 nan 8.270 nan 0.000 0.501 63 P HA -0.057 nan 4.420 nan 0.000 0.275 63 P C 0.100 177.494 177.300 0.156 0.000 1.228 63 P CA -0.442 62.730 63.100 0.121 0.000 0.786 63 P CB 1.282 33.043 31.700 0.103 0.000 0.927 64 W N 3.058 124.364 121.300 0.011 0.000 2.418 64 W HA -0.069 4.591 4.660 0.000 0.000 0.292 64 W C -0.020 176.505 176.519 0.009 0.000 1.213 64 W CA 1.471 58.819 57.345 0.006 0.000 1.283 64 W CB 0.088 29.547 29.460 -0.002 0.000 1.119 64 W HN 0.390 nan 8.180 nan 0.000 0.542 65 T N -3.146 111.458 114.554 0.082 0.000 2.936 65 T HA 0.532 4.882 4.350 -0.000 0.000 0.282 65 T C 0.932 175.614 174.700 -0.030 0.000 1.003 65 T CA 0.285 62.374 62.100 -0.018 0.000 1.005 65 T CB 1.450 70.362 68.868 0.073 0.000 1.097 65 T HN 0.431 nan 8.240 nan 0.000 0.532 66 G N 1.230 109.984 108.800 -0.075 0.000 2.143 66 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.248 66 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.248 66 G C 0.110 174.907 174.900 -0.172 0.000 0.991 66 G CA -0.216 44.828 45.100 -0.093 0.000 0.689 66 G HN 0.834 nan 8.290 nan 0.000 0.522 67 N N 1.895 120.490 118.700 -0.175 0.000 3.245 67 N HA 0.380 5.120 4.740 -0.000 0.000 0.296 67 N C -0.186 175.008 175.510 -0.527 0.000 1.254 67 N CA 1.034 53.981 53.050 -0.170 0.000 1.190 67 N CB 0.389 38.895 38.487 0.031 0.000 1.460 67 N HN 0.860 nan 8.380 nan 0.000 0.538 68 D N -2.620 117.124 120.400 -1.094 0.000 2.583 68 D HA 0.136 4.776 4.640 -0.000 0.000 0.248 68 D C 0.309 175.958 176.300 -1.085 0.000 1.209 68 D CA -0.725 52.773 54.000 -0.836 0.000 0.848 68 D CB 0.319 40.894 40.800 -0.375 0.000 1.431 68 D HN -0.168 nan 8.370 nan 0.000 0.436 69 Y N 0.157 120.240 120.300 -0.361 0.000 2.293 69 Y HA -0.064 4.486 4.550 0.000 0.000 0.291 69 Y C 1.545 177.464 175.900 0.033 0.000 1.137 69 Y CA 1.349 59.445 58.100 -0.006 0.000 1.202 69 Y CB -0.147 38.457 38.460 0.241 0.000 0.990 69 Y HN 0.441 nan 8.280 nan 0.000 0.537 70 D N -1.092 119.360 120.400 0.087 0.000 2.097 70 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 70 D C 2.124 178.471 176.300 0.079 0.000 0.984 70 D CA 1.884 55.939 54.000 0.091 0.000 0.826 70 D CB -0.520 40.294 40.800 0.024 0.000 0.973 70 D HN 0.247 nan 8.370 nan 0.000 0.460 71 T N 0.957 115.479 114.554 -0.052 0.000 2.708 71 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 71 T C 1.734 176.512 174.700 0.130 0.000 1.037 71 T CA 0.664 62.758 62.100 -0.010 0.000 1.146 71 T CB -0.377 68.425 68.868 -0.108 0.000 0.865 71 T HN 0.023 nan 8.240 nan 0.000 0.435 72 F N 2.058 122.070 119.950 0.102 0.000 2.120 72 F HA -0.045 4.482 4.527 -0.000 0.000 0.300 72 F C 2.744 178.627 175.800 0.139 0.000 1.095 72 F CA 0.321 58.389 58.000 0.113 0.000 1.249 72 F CB -1.573 37.478 39.000 0.084 0.000 0.995 72 F HN 0.173 nan 8.300 nan 0.000 0.480 73 A N -0.093 122.966 122.820 0.399 0.000 1.902 73 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 73 A C 1.959 179.708 177.584 0.274 0.000 1.181 73 A CA 1.970 54.223 52.037 0.360 0.000 0.623 73 A CB -0.801 18.444 19.000 0.407 0.000 0.818 73 A HN 0.278 nan 8.150 nan 0.000 0.443 74 D N 0.080 120.640 120.400 0.266 0.000 2.224 74 D HA -0.074 4.566 4.640 -0.000 0.000 0.205 74 D C 1.204 177.553 176.300 0.082 0.000 0.965 74 D CA 0.998 55.127 54.000 0.215 0.000 0.852 74 D CB -0.324 40.617 40.800 0.235 0.000 0.947 74 D HN 0.360 nan 8.370 nan 0.000 0.494 75 D N 0.283 120.749 120.400 0.109 0.000 2.117 75 D HA -0.078 4.562 4.640 -0.000 0.000 0.197 75 D C 2.248 178.480 176.300 -0.114 0.000 0.987 75 D CA 0.435 54.488 54.000 0.089 0.000 0.829 75 D CB -0.119 40.755 40.800 0.122 0.000 0.961 75 D HN 0.270 nan 8.370 nan 0.000 0.460 76 I N 1.057 121.483 120.570 -0.240 0.000 2.202 76 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 76 I C 2.477 178.253 176.117 -0.569 0.000 1.091 76 I CA 0.860 61.860 61.300 -0.500 0.000 1.368 76 I CB -0.217 37.525 38.000 -0.429 0.000 1.058 76 I HN -0.081 nan 8.210 nan 0.000 0.410 77 A N 0.446 123.002 122.820 -0.441 0.000 1.892 77 A HA -0.302 4.018 4.320 -0.000 0.000 0.218 77 A C 2.237 179.622 177.584 -0.331 0.000 1.188 77 A CA 1.891 53.683 52.037 -0.408 0.000 0.631 77 A CB -0.724 17.860 19.000 -0.694 0.000 0.822 77 A HN 0.521 nan 8.150 nan 0.000 0.447 78 Q N -1.342 118.292 119.800 -0.277 0.000 2.167 78 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 78 Q C 2.070 177.631 176.000 -0.732 0.000 0.970 78 Q CA 1.227 56.835 55.803 -0.325 0.000 0.855 78 Q CB -0.314 28.370 28.738 -0.089 0.000 0.911 78 Q HN 0.587 nan 8.270 nan 0.000 0.438 79 L N 0.878 121.553 121.223 -0.914 0.000 2.056 79 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 79 L C 1.978 178.464 176.870 -0.641 0.000 1.078 79 L CA 1.526 55.718 54.840 -1.080 0.000 0.749 79 L CB -0.382 41.178 42.059 -0.831 0.000 0.901 79 L HN 0.153 nan 8.230 nan 0.000 0.433 80 I N -0.484 119.778 120.570 -0.513 0.000 2.208 80 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 80 I C 2.309 178.272 176.117 -0.256 0.000 1.097 80 I CA 1.557 62.640 61.300 -0.362 0.000 1.363 80 I CB -0.257 37.514 38.000 -0.381 0.000 1.051 80 I HN 0.378 nan 8.210 nan 0.000 0.413 81 E N -0.631 119.423 120.200 -0.243 0.000 2.112 81 E HA -0.243 4.107 4.350 -0.000 0.000 0.190 81 E C 1.997 178.511 176.600 -0.143 0.000 0.979 81 E CA 0.809 57.119 56.400 -0.150 0.000 0.814 81 E CB -0.173 29.465 29.700 -0.103 0.000 0.762 81 E HN 0.491 nan 8.360 nan 0.000 0.460 82 H N 0.833 119.707 119.070 -0.328 0.000 2.353 82 H HA -0.088 4.468 4.556 -0.000 0.000 0.298 82 H C 1.594 176.804 175.328 -0.196 0.000 1.103 82 H CA 1.528 57.404 56.048 -0.288 0.000 1.293 82 H CB 0.034 29.493 29.762 -0.505 0.000 1.372 82 H HN 0.065 nan 8.280 nan 0.000 0.501 83 L N -0.798 120.261 121.223 -0.273 0.000 2.585 83 L HA 0.098 4.438 4.340 -0.000 0.000 0.226 83 L C 0.365 177.143 176.870 -0.153 0.000 1.113 83 L CA 0.468 55.169 54.840 -0.232 0.000 0.876 83 L CB 0.228 42.177 42.059 -0.185 0.000 1.072 83 L HN 0.247 nan 8.230 nan 0.000 0.468 84 D N 1.293 121.608 120.400 -0.142 0.000 2.689 84 D HA -0.186 4.455 4.640 -0.000 0.000 0.237 84 D C -0.155 176.101 176.300 -0.074 0.000 1.148 84 D CA 0.505 54.449 54.000 -0.093 0.000 0.656 84 D CB -0.844 39.911 40.800 -0.074 0.000 1.050 84 D HN 0.130 nan 8.370 nan 0.000 0.426 85 L N 0.106 121.274 121.223 -0.091 0.000 2.397 85 L HA 0.351 4.691 4.340 -0.000 0.000 0.271 85 L C 1.090 177.935 176.870 -0.042 0.000 1.148 85 L CA 0.196 54.995 54.840 -0.069 0.000 0.825 85 L CB 0.894 42.893 42.059 -0.099 0.000 1.117 85 L HN -0.011 nan 8.230 nan 0.000 0.456 86 K N 1.651 122.038 120.400 -0.022 0.000 2.469 86 K HA 0.295 4.615 4.320 -0.000 0.000 0.254 86 K C -0.782 175.820 176.600 0.002 0.000 0.939 86 K CA -0.895 55.389 56.287 -0.005 0.000 0.812 86 K CB 1.935 34.432 32.500 -0.004 0.000 1.301 86 K HN 0.355 nan 8.250 nan 0.000 0.433 87 E N -0.185 120.021 120.200 0.010 0.000 2.269 87 E HA -0.172 4.178 4.350 -0.000 0.000 0.223 87 E C -0.584 176.023 176.600 0.013 0.000 1.244 87 E CA 0.547 56.955 56.400 0.014 0.000 0.713 87 E CB -1.738 27.970 29.700 0.013 0.000 1.178 87 E HN 0.357 nan 8.360 nan 0.000 0.370 88 V N 0.511 120.427 119.914 0.003 0.000 2.583 88 V HA 0.355 4.475 4.120 -0.000 0.000 0.287 88 V C 0.507 176.590 176.094 -0.019 0.000 1.051 88 V CA 0.537 62.824 62.300 -0.022 0.000 1.010 88 V CB 1.780 33.567 31.823 -0.060 0.000 0.988 88 V HN 0.374 nan 8.190 nan 0.000 0.478 89 T N 8.035 122.561 114.554 -0.047 0.000 2.733 89 T HA 0.477 4.827 4.350 -0.000 0.000 0.294 89 T C -0.469 174.141 174.700 -0.150 0.000 0.956 89 T CA -0.500 61.577 62.100 -0.038 0.000 0.987 89 T CB -0.145 68.725 68.868 0.003 0.000 0.920 89 T HN 0.590 nan 8.240 nan 0.000 0.470 90 L N 5.214 126.375 121.223 -0.104 0.000 2.305 90 L HA 0.621 4.961 4.340 -0.000 0.000 0.281 90 L C -0.428 176.309 176.870 -0.221 0.000 1.085 90 L CA -0.890 53.851 54.840 -0.164 0.000 0.813 90 L CB 1.494 43.522 42.059 -0.052 0.000 1.157 90 L HN 0.356 nan 8.230 nan 0.000 0.436 91 V N 2.097 121.794 119.914 -0.362 0.000 2.482 91 V HA 0.638 4.758 4.120 -0.000 0.000 0.295 91 V C 0.267 176.257 176.094 -0.174 0.000 1.026 91 V CA -0.507 61.587 62.300 -0.343 0.000 0.856 91 V CB 1.653 33.085 31.823 -0.652 0.000 1.001 91 V HN 0.871 nan 8.190 nan 0.000 0.424 92 G N 3.237 112.050 108.800 0.021 0.000 2.530 92 G HA2 0.664 4.624 3.960 -0.000 0.000 0.316 92 G HA3 0.664 4.624 3.960 -0.000 0.000 0.316 92 G C -1.584 173.510 174.900 0.323 0.000 1.298 92 G CA -0.493 44.710 45.100 0.171 0.000 0.948 92 G HN 0.477 nan 8.290 nan 0.000 0.486 93 F N 3.281 123.420 119.950 0.315 0.000 2.436 93 F HA 0.645 5.173 4.527 -0.000 0.000 0.340 93 F C 0.875 176.688 175.800 0.021 0.000 1.113 93 F CA 0.339 58.413 58.000 0.124 0.000 1.022 93 F CB 1.898 40.896 39.000 -0.003 0.000 1.128 93 F HN 0.857 nan 8.300 nan 0.000 0.466 94 S N 4.685 119.816 115.700 -0.948 0.000 4.059 94 S HA -0.385 4.085 4.470 -0.000 0.000 0.624 94 S C 1.517 175.925 174.600 -0.320 0.000 2.019 94 S CA 2.130 59.853 58.200 -0.794 0.000 4.197 94 S CB -1.501 61.034 63.200 -1.108 0.000 0.215 94 S HN 1.129 nan 8.310 nan 0.000 0.609 95 M N 1.120 120.612 119.600 -0.179 0.000 2.358 95 M HA 0.188 4.668 4.480 -0.000 0.000 0.264 95 M C 1.766 178.143 176.300 0.129 0.000 1.064 95 M CA 2.311 57.642 55.300 0.052 0.000 1.093 95 M CB -0.916 31.830 32.600 0.243 0.000 1.401 95 M HN 0.515 nan 8.290 nan 0.000 0.440 96 G N 0.166 108.984 108.800 0.030 0.000 2.744 96 G HA2 0.135 4.095 3.960 -0.000 0.000 0.211 96 G HA3 0.135 4.095 3.960 -0.000 0.000 0.211 96 G C 1.380 176.321 174.900 0.069 0.000 1.143 96 G CA 0.382 45.527 45.100 0.076 0.000 0.788 96 G HN 0.633 nan 8.290 nan 0.000 0.534 97 G N 0.861 109.643 108.800 -0.030 0.000 2.448 97 G HA2 0.035 3.995 3.960 -0.000 0.000 0.219 97 G HA3 0.035 3.995 3.960 -0.000 0.000 0.219 97 G C 1.611 176.362 174.900 -0.249 0.000 1.127 97 G CA 1.215 46.247 45.100 -0.113 0.000 0.766 97 G HN 0.477 nan 8.290 nan 0.000 0.552 98 G N 1.252 109.857 108.800 -0.325 0.000 2.408 98 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.215 98 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.215 98 G C 1.448 176.294 174.900 -0.090 0.000 1.156 98 G CA 1.336 45.926 45.100 -0.849 0.000 0.793 98 G HN 0.519 nan 8.290 nan 0.000 0.535 99 D N 1.185 121.822 120.400 0.395 0.000 2.234 99 D HA -0.110 4.530 4.640 -0.000 0.000 0.205 99 D C 2.565 179.050 176.300 0.309 0.000 0.962 99 D CA 1.306 55.608 54.000 0.503 0.000 0.855 99 D CB -0.839 40.294 40.800 0.555 0.000 0.951 99 D HN 0.407 nan 8.370 nan 0.000 0.500 100 V N -1.139 118.890 119.914 0.191 0.000 2.453 100 V HA 0.067 4.187 4.120 -0.000 0.000 0.247 100 V C 2.548 178.743 176.094 0.168 0.000 1.048 100 V CA 1.285 63.686 62.300 0.168 0.000 1.049 100 V CB -1.168 30.706 31.823 0.085 0.000 0.672 100 V HN 0.240 nan 8.190 nan 0.000 0.457 101 A N 1.102 123.958 122.820 0.061 0.000 1.902 101 A HA -0.194 4.125 4.320 -0.000 0.000 0.217 101 A C 2.385 180.051 177.584 0.137 0.000 1.181 101 A CA 2.216 54.280 52.037 0.045 0.000 0.623 101 A CB -0.648 18.299 19.000 -0.088 0.000 0.818 101 A HN 0.549 nan 8.150 nan 0.000 0.443 102 R N -1.434 119.199 120.500 0.221 0.000 2.148 102 R HA -0.109 4.231 4.340 -0.000 0.000 0.223 102 R C 1.807 178.264 176.300 0.262 0.000 1.088 102 R CA 1.601 57.865 56.100 0.274 0.000 0.985 102 R CB -0.966 29.571 30.300 0.396 0.000 0.880 102 R HN 0.636 nan 8.270 nan 0.000 0.451 103 Y N 0.317 120.731 120.300 0.190 0.000 2.145 103 Y HA -0.132 4.418 4.550 0.000 0.000 0.286 103 Y C 1.676 177.687 175.900 0.185 0.000 1.145 103 Y CA 1.959 60.176 58.100 0.195 0.000 1.148 103 Y CB -0.302 38.202 38.460 0.074 0.000 0.981 103 Y HN 0.048 nan 8.280 nan 0.000 0.507 104 I N 0.463 120.974 120.570 -0.099 0.000 2.226 104 I HA -0.324 3.846 4.170 -0.000 0.000 0.245 104 I C 2.716 178.753 176.117 -0.134 0.000 1.100 104 I CA 1.294 62.479 61.300 -0.191 0.000 1.374 104 I CB -0.813 37.178 38.000 -0.016 0.000 1.057 104 I HN 0.374 nan 8.210 nan 0.000 0.413 105 A N 0.748 123.546 122.820 -0.036 0.000 1.902 105 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 105 A C 2.397 179.935 177.584 -0.075 0.000 1.181 105 A CA 1.620 53.640 52.037 -0.029 0.000 0.623 105 A CB -0.481 18.533 19.000 0.025 0.000 0.818 105 A HN 0.339 nan 8.150 nan 0.000 0.443 106 R N -2.111 118.338 120.500 -0.085 0.000 2.140 106 R HA 0.083 4.423 4.340 -0.000 0.000 0.213 106 R C 1.347 177.392 176.300 -0.425 0.000 1.059 106 R CA 1.047 57.021 56.100 -0.210 0.000 1.000 106 R CB -0.045 30.150 30.300 -0.175 0.000 0.910 106 R HN 0.657 nan 8.270 nan 0.000 0.455 107 H N -1.019 117.884 119.070 -0.279 0.000 2.986 107 H HA 0.249 4.805 4.556 -0.000 0.000 0.267 107 H C 0.764 175.920 175.328 -0.287 0.000 1.072 107 H CA 0.576 56.442 56.048 -0.303 0.000 1.202 107 H CB 1.290 30.791 29.762 -0.435 0.000 1.535 107 H HN 0.305 nan 8.280 nan 0.000 0.522 108 G N 1.134 109.815 108.800 -0.198 0.000 2.795 108 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.664 108 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.664 108 G C 0.599 175.408 174.900 -0.152 0.000 1.381 108 G CA 0.080 45.099 45.100 -0.136 0.000 0.853 108 G HN 0.363 nan 8.290 nan 0.000 0.545 109 S N -0.809 114.851 115.700 -0.067 0.000 2.575 109 S HA 0.570 5.040 4.470 -0.000 0.000 0.237 109 S C 2.103 176.712 174.600 0.015 0.000 0.975 109 S CA 0.920 59.109 58.200 -0.017 0.000 0.960 109 S CB 0.831 64.031 63.200 -0.000 0.000 0.822 109 S HN 2.155 nan 8.310 nan 0.000 0.472 110 A N 2.793 125.618 122.820 0.009 0.000 1.940 110 A HA -0.033 4.287 4.320 -0.000 0.000 0.219 110 A C 2.242 179.848 177.584 0.036 0.000 1.176 110 A CA 1.094 53.143 52.037 0.019 0.000 0.631 110 A CB -0.425 18.584 19.000 0.015 0.000 0.814 110 A HN 0.579 nan 8.150 nan 0.000 0.446 111 R N -1.087 119.452 120.500 0.066 0.000 2.317 111 R HA 0.212 4.552 4.340 -0.000 0.000 0.208 111 R C -0.717 175.623 176.300 0.066 0.000 0.914 111 R CA -0.072 56.067 56.100 0.066 0.000 1.060 111 R CB 0.327 30.677 30.300 0.083 0.000 1.015 111 R HN 0.299 nan 8.270 nan 0.000 0.498 112 V N 0.417 120.377 119.914 0.076 0.000 2.398 112 V HA 0.307 4.427 4.120 -0.000 0.000 0.286 112 V C 0.597 176.719 176.094 0.048 0.000 1.026 112 V CA -0.276 62.070 62.300 0.076 0.000 0.868 112 V CB 1.536 33.428 31.823 0.115 0.000 0.982 112 V HN 0.162 nan 8.190 nan 0.000 0.443 113 A N 3.507 126.349 122.820 0.037 0.000 2.115 113 A HA 0.720 5.040 4.320 -0.000 0.000 0.211 113 A C 0.971 178.576 177.584 0.035 0.000 1.169 113 A CA 0.795 52.844 52.037 0.021 0.000 0.787 113 A CB 0.189 19.190 19.000 0.002 0.000 0.858 113 A HN 1.212 nan 8.150 nan 0.000 0.474 114 G N -1.583 107.266 108.800 0.083 0.000 2.547 114 G HA2 0.508 4.468 3.960 -0.000 0.000 0.291 114 G HA3 0.508 4.468 3.960 -0.000 0.000 0.291 114 G C -2.100 172.914 174.900 0.189 0.000 1.471 114 G CA -0.310 44.905 45.100 0.192 0.000 0.798 114 G HN 0.753 nan 8.290 nan 0.000 0.504 115 L N 0.239 121.586 121.223 0.206 0.000 2.431 115 L HA 0.861 5.201 4.340 -0.000 0.000 0.266 115 L C -1.197 175.596 176.870 -0.128 0.000 0.978 115 L CA -0.779 54.082 54.840 0.036 0.000 0.822 115 L CB 2.339 44.417 42.059 0.031 0.000 1.310 115 L HN 0.541 nan 8.230 nan 0.000 0.409 116 V N 5.768 125.575 119.914 -0.179 0.000 2.588 116 V HA 0.528 4.648 4.120 -0.000 0.000 0.304 116 V C -0.576 175.449 176.094 -0.115 0.000 1.042 116 V CA -0.480 61.663 62.300 -0.263 0.000 0.877 116 V CB 1.790 33.429 31.823 -0.307 0.000 0.996 116 V HN 0.617 nan 8.190 nan 0.000 0.425 117 L N 5.808 126.982 121.223 -0.082 0.000 2.318 117 L HA 0.524 4.864 4.340 -0.000 0.000 0.277 117 L C -1.099 175.796 176.870 0.042 0.000 1.008 117 L CA -0.468 54.362 54.840 -0.016 0.000 0.846 117 L CB 1.463 43.504 42.059 -0.030 0.000 1.220 117 L HN 0.317 nan 8.230 nan 0.000 0.423 118 L N 3.269 124.561 121.223 0.115 0.000 2.280 118 L HA 0.408 4.748 4.340 -0.000 0.000 0.287 118 L C 1.157 178.096 176.870 0.114 0.000 1.023 118 L CA -0.133 54.850 54.840 0.239 0.000 0.819 118 L CB 0.767 43.021 42.059 0.325 0.000 1.212 118 L HN 0.876 nan 8.230 nan 0.000 0.420 119 G N 3.132 111.905 108.800 -0.044 0.000 2.379 119 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.297 119 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.297 119 G C 0.547 175.246 174.900 -0.335 0.000 1.004 119 G CA 0.575 45.330 45.100 -0.575 0.000 0.921 119 G HN 0.944 nan 8.290 nan 0.000 0.511 120 A N -0.867 121.882 122.820 -0.118 0.000 2.302 120 A HA 0.726 5.046 4.320 -0.000 0.000 0.285 120 A C 1.683 179.186 177.584 -0.134 0.000 1.105 120 A CA 0.271 52.225 52.037 -0.139 0.000 0.816 120 A CB 1.059 19.998 19.000 -0.102 0.000 1.067 120 A HN 1.556 nan 8.150 nan 0.000 0.489 121 V N 0.008 119.763 119.914 -0.266 0.000 3.141 121 V HA -0.007 4.113 4.120 -0.000 0.000 0.265 121 V C 1.042 177.049 176.094 -0.144 0.000 1.126 121 V CA 1.274 63.385 62.300 -0.316 0.000 1.141 121 V CB -2.231 29.447 31.823 -0.242 0.000 0.743 121 V HN 0.903 nan 8.190 nan 0.000 0.492 122 T N -0.370 114.055 114.554 -0.215 0.000 2.932 122 T HA 0.252 4.602 4.350 -0.000 0.000 0.312 122 T C -1.179 173.494 174.700 -0.045 0.000 1.071 122 T CA -0.497 61.510 62.100 -0.155 0.000 1.128 122 T CB 0.850 69.580 68.868 -0.230 0.000 0.984 122 T HN 0.384 nan 8.240 nan 0.000 0.549 123 P HA 0.296 nan 4.420 nan 0.000 0.251 123 P C -0.258 177.109 177.300 0.111 0.000 1.223 123 P CA 0.057 63.177 63.100 0.034 0.000 0.796 123 P CB 0.181 31.860 31.700 -0.034 0.000 1.068 124 L N -1.830 119.427 121.223 0.056 0.000 2.643 124 L HA 0.364 4.704 4.340 -0.000 0.000 0.257 124 L C -0.415 176.594 176.870 0.231 0.000 0.922 124 L CA -0.876 53.993 54.840 0.049 0.000 0.909 124 L CB 0.850 42.715 42.059 -0.323 0.000 1.424 124 L HN -0.221 nan 8.230 nan 0.000 0.422 125 F N 1.790 121.810 119.950 0.116 0.000 2.482 125 F HA 0.527 5.054 4.527 -0.000 0.000 0.278 125 F C 1.225 177.171 175.800 0.244 0.000 0.969 125 F CA 0.274 58.384 58.000 0.183 0.000 1.223 125 F CB 0.732 39.829 39.000 0.162 0.000 1.140 125 F HN 0.624 nan 8.300 nan 0.000 0.672 126 G N 1.098 110.016 108.800 0.195 0.000 2.572 126 G HA2 0.219 4.179 3.960 -0.000 0.000 0.261 126 G HA3 0.219 4.179 3.960 -0.000 0.000 0.261 126 G C -0.957 174.057 174.900 0.190 0.000 1.197 126 G CA -0.479 44.700 45.100 0.132 0.000 0.870 126 G HN 0.328 nan 8.290 nan 0.000 0.548 127 Q N 0.112 120.009 119.800 0.162 0.000 2.361 127 Q HA 0.166 4.506 4.340 -0.000 0.000 0.276 127 Q C -0.030 176.039 176.000 0.114 0.000 1.022 127 Q CA 0.503 56.393 55.803 0.146 0.000 0.898 127 Q CB 0.649 29.431 28.738 0.074 0.000 1.246 127 Q HN 0.259 nan 8.270 nan 0.000 0.410 128 K N 2.379 122.865 120.400 0.143 0.000 2.395 128 K HA 0.301 4.621 4.320 -0.000 0.000 0.245 128 K C -2.017 174.628 176.600 0.075 0.000 1.017 128 K CA -2.028 54.307 56.287 0.079 0.000 0.852 128 K CB 0.914 33.449 32.500 0.057 0.000 1.311 128 K HN 0.179 nan 8.250 nan 0.000 0.452 129 P HA -0.177 nan 4.420 nan 0.000 0.216 129 P C 0.409 177.736 177.300 0.045 0.000 1.150 129 P CA 1.490 64.609 63.100 0.031 0.000 0.843 129 P CB 0.183 31.891 31.700 0.013 0.000 0.787 130 D N -2.985 117.455 120.400 0.066 0.000 2.325 130 D HA -0.070 4.570 4.640 -0.000 0.000 0.225 130 D C -0.224 176.190 176.300 0.189 0.000 1.096 130 D CA -0.122 53.931 54.000 0.088 0.000 0.844 130 D CB -0.593 40.246 40.800 0.065 0.000 0.925 130 D HN 0.196 nan 8.370 nan 0.000 0.513 131 Y N 0.856 121.152 120.300 -0.006 0.000 2.558 131 Y HA 0.254 4.804 4.550 -0.000 0.000 0.316 131 Y C -2.036 173.867 175.900 0.005 0.000 0.967 131 Y CA -1.995 56.105 58.100 0.000 0.000 1.126 131 Y CB 1.409 39.873 38.460 0.007 0.000 1.155 131 Y HN -0.165 nan 8.280 nan 0.000 0.628 132 P HA -0.204 nan 4.420 nan 0.000 0.226 132 P C 1.026 178.247 177.300 -0.132 0.000 1.153 132 P CA 1.161 64.229 63.100 -0.054 0.000 0.777 132 P CB 0.299 31.971 31.700 -0.047 0.000 0.794 133 Q N 0.280 119.901 119.800 -0.298 0.000 2.437 133 Q HA 0.013 4.353 4.340 -0.000 0.000 0.210 133 Q C 1.073 176.911 176.000 -0.270 0.000 0.972 133 Q CA 0.779 56.381 55.803 -0.335 0.000 0.903 133 Q CB -1.164 27.302 28.738 -0.453 0.000 0.967 133 Q HN 0.048 nan 8.270 nan 0.000 0.486 134 G N 1.245 109.934 108.800 -0.185 0.000 2.684 134 G HA2 0.295 4.255 3.960 -0.000 0.000 0.255 134 G HA3 0.295 4.255 3.960 -0.000 0.000 0.255 134 G C -0.484 174.475 174.900 0.100 0.000 1.219 134 G CA -0.500 44.679 45.100 0.131 0.000 0.901 134 G HN 0.126 nan 8.290 nan 0.000 0.548 135 V N 2.578 122.591 119.914 0.164 0.000 2.508 135 V HA 0.130 4.250 4.120 -0.000 0.000 0.281 135 V C -1.657 174.450 176.094 0.021 0.000 1.041 135 V CA -0.940 61.379 62.300 0.031 0.000 1.016 135 V CB 1.113 32.873 31.823 -0.106 0.000 0.984 135 V HN 0.504 nan 8.190 nan 0.000 0.478 136 P HA 0.057 nan 4.420 nan 0.000 0.265 136 P C 0.955 178.239 177.300 -0.026 0.000 1.187 136 P CA 0.190 63.269 63.100 -0.035 0.000 0.766 136 P CB 0.488 32.149 31.700 -0.065 0.000 0.820 137 L N 1.568 122.823 121.223 0.054 0.000 2.275 137 L HA -0.142 4.198 4.340 -0.000 0.000 0.215 137 L C 1.842 178.736 176.870 0.041 0.000 1.119 137 L CA 1.223 56.143 54.840 0.134 0.000 0.790 137 L CB -0.559 41.538 42.059 0.063 0.000 0.919 137 L HN 0.463 nan 8.230 nan 0.000 0.443 138 D N 0.041 120.424 120.400 -0.028 0.000 2.178 138 D HA -0.145 4.495 4.640 -0.000 0.000 0.201 138 D C 2.211 178.444 176.300 -0.111 0.000 0.980 138 D CA 1.052 55.024 54.000 -0.047 0.000 0.842 138 D CB 0.319 41.097 40.800 -0.037 0.000 0.948 138 D HN 0.123 nan 8.370 nan 0.000 0.472 139 V N 0.553 120.312 119.914 -0.258 0.000 2.343 139 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 139 V C 2.130 177.849 176.094 -0.625 0.000 1.051 139 V CA 1.375 63.409 62.300 -0.442 0.000 1.036 139 V CB -0.562 30.845 31.823 -0.694 0.000 0.654 139 V HN 0.110 nan 8.190 nan 0.000 0.451 140 F N 0.585 120.289 119.950 -0.410 0.000 2.206 140 F HA 0.051 4.578 4.527 -0.000 0.000 0.298 140 F C 2.438 178.121 175.800 -0.196 0.000 1.090 140 F CA 0.991 58.712 58.000 -0.465 0.000 1.323 140 F CB -1.211 37.547 39.000 -0.404 0.000 1.028 140 F HN 0.069 nan 8.300 nan 0.000 0.492 141 A N 0.592 123.434 122.820 0.036 0.000 1.917 141 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 141 A C 2.340 179.969 177.584 0.074 0.000 1.182 141 A CA 1.849 53.909 52.037 0.039 0.000 0.633 141 A CB -0.720 18.292 19.000 0.020 0.000 0.819 141 A HN 0.328 nan 8.150 nan 0.000 0.448 142 R N -1.812 118.741 120.500 0.088 0.000 2.081 142 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 142 R C 1.906 178.398 176.300 0.321 0.000 1.131 142 R CA 1.405 57.611 56.100 0.176 0.000 0.960 142 R CB -0.503 29.906 30.300 0.181 0.000 0.856 142 R HN 0.499 nan 8.270 nan 0.000 0.436 143 F N 1.736 121.740 119.950 0.090 0.000 2.065 143 F HA -0.240 4.287 4.527 0.000 0.000 0.298 143 F C 2.214 177.932 175.800 -0.137 0.000 1.112 143 F CA 1.328 59.347 58.000 0.033 0.000 1.212 143 F CB -0.676 38.380 39.000 0.093 0.000 0.975 143 F HN -0.054 nan 8.300 nan 0.000 0.476 144 K N -0.700 119.796 120.400 0.159 0.000 2.063 144 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 144 K C 1.975 178.584 176.600 0.015 0.000 1.048 144 K CA 1.952 58.264 56.287 0.042 0.000 0.928 144 K CB -0.681 31.835 32.500 0.027 0.000 0.713 144 K HN 0.229 nan 8.250 nan 0.000 0.442 145 T N 1.566 116.151 114.554 0.051 0.000 2.684 145 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 145 T C 1.649 176.375 174.700 0.043 0.000 1.036 145 T CA 1.504 63.634 62.100 0.049 0.000 1.148 145 T CB -0.164 68.746 68.868 0.070 0.000 0.863 145 T HN 0.360 nan 8.240 nan 0.000 0.436 146 E N 0.826 121.061 120.200 0.058 0.000 2.072 146 E HA -0.012 4.338 4.350 -0.000 0.000 0.191 146 E C 2.313 178.898 176.600 -0.026 0.000 0.985 146 E CA 0.732 57.179 56.400 0.078 0.000 0.801 146 E CB -0.338 29.511 29.700 0.248 0.000 0.750 146 E HN 0.402 nan 8.360 nan 0.000 0.452 147 L N 0.715 121.812 121.223 -0.210 0.000 2.079 147 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 147 L C 2.258 179.085 176.870 -0.071 0.000 1.081 147 L CA 0.944 55.650 54.840 -0.223 0.000 0.752 147 L CB -0.237 41.664 42.059 -0.263 0.000 0.896 147 L HN 0.141 nan 8.230 nan 0.000 0.433 148 L N -1.046 120.157 121.223 -0.033 0.000 2.599 148 L HA -0.058 4.282 4.340 -0.000 0.000 0.230 148 L C 2.078 178.956 176.870 0.013 0.000 1.141 148 L CA 0.455 55.294 54.840 -0.001 0.000 0.877 148 L CB -0.142 41.923 42.059 0.011 0.000 1.009 148 L HN 0.182 nan 8.230 nan 0.000 0.447 149 K N -0.710 119.702 120.400 0.019 0.000 2.225 149 K HA 0.070 4.390 4.320 -0.000 0.000 0.204 149 K C 0.158 176.778 176.600 0.033 0.000 1.047 149 K CA 0.450 56.756 56.287 0.032 0.000 0.970 149 K CB 0.531 33.059 32.500 0.047 0.000 0.939 149 K HN -0.069 nan 8.250 nan 0.000 0.472 150 D N 0.080 120.506 120.400 0.043 0.000 2.411 150 D HA 0.045 4.685 4.640 -0.000 0.000 0.239 150 D C 0.301 176.641 176.300 0.067 0.000 1.307 150 D CA -0.166 53.864 54.000 0.050 0.000 0.930 150 D CB 0.548 41.386 40.800 0.063 0.000 1.395 150 D HN 0.127 nan 8.370 nan 0.000 0.536 151 R N 1.817 122.332 120.500 0.024 0.000 2.115 151 R HA 0.014 4.354 4.340 -0.000 0.000 0.230 151 R C 1.582 177.915 176.300 0.055 0.000 1.111 151 R CA 1.397 57.506 56.100 0.015 0.000 0.976 151 R CB -0.174 30.095 30.300 -0.052 0.000 0.870 151 R HN 0.152 nan 8.270 nan 0.000 0.445 152 A N 1.199 124.038 122.820 0.032 0.000 1.877 152 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 152 A C 2.202 179.813 177.584 0.045 0.000 1.186 152 A CA 1.640 53.690 52.037 0.022 0.000 0.620 152 A CB -0.510 18.494 19.000 0.008 0.000 0.822 152 A HN 0.437 nan 8.150 nan 0.000 0.443 153 Q N -1.461 118.378 119.800 0.065 0.000 2.187 153 Q HA -0.029 4.311 4.340 -0.000 0.000 0.199 153 Q C 1.626 177.671 176.000 0.075 0.000 0.957 153 Q CA 1.426 57.264 55.803 0.058 0.000 0.857 153 Q CB -0.563 28.209 28.738 0.057 0.000 0.929 153 Q HN 0.607 nan 8.270 nan 0.000 0.453 154 F N 0.081 120.017 119.950 -0.024 0.000 2.095 154 F HA -0.196 4.331 4.527 -0.000 0.000 0.298 154 F C 1.630 177.403 175.800 -0.044 0.000 1.104 154 F CA 1.644 59.621 58.000 -0.038 0.000 1.232 154 F CB -0.153 38.803 39.000 -0.074 0.000 0.987 154 F HN 0.110 nan 8.300 nan 0.000 0.475 155 I N -0.397 120.251 120.570 0.130 0.000 2.163 155 I HA -0.352 3.818 4.170 -0.000 0.000 0.243 155 I C 2.432 178.552 176.117 0.005 0.000 1.085 155 I CA 1.578 62.886 61.300 0.014 0.000 1.347 155 I CB -0.761 37.215 38.000 -0.040 0.000 1.044 155 I HN 0.081 nan 8.210 nan 0.000 0.408 156 S N 0.483 116.185 115.700 0.004 0.000 2.359 156 S HA -0.208 4.262 4.470 -0.000 0.000 0.224 156 S C 1.621 176.220 174.600 -0.001 0.000 1.035 156 S CA 1.592 59.798 58.200 0.010 0.000 1.018 156 S CB -0.420 62.786 63.200 0.010 0.000 0.876 156 S HN 0.444 nan 8.310 nan 0.000 0.448 157 D N 0.539 120.910 120.400 -0.049 0.000 2.178 157 D HA -0.011 4.629 4.640 -0.000 0.000 0.202 157 D C 1.445 177.695 176.300 -0.084 0.000 0.974 157 D CA 0.564 54.516 54.000 -0.079 0.000 0.841 157 D CB -0.338 40.380 40.800 -0.138 0.000 0.953 157 D HN 0.414 nan 8.370 nan 0.000 0.478 158 F N 1.368 121.126 119.950 -0.319 0.000 2.365 158 F HA -0.120 4.407 4.527 -0.000 0.000 0.300 158 F C 1.877 177.636 175.800 -0.068 0.000 1.090 158 F CA 0.546 58.377 58.000 -0.281 0.000 1.408 158 F CB 0.152 38.932 39.000 -0.365 0.000 1.060 158 F HN -0.162 nan 8.300 nan 0.000 0.534 159 N N 0.912 119.632 118.700 0.034 0.000 2.104 159 N HA -0.207 4.533 4.740 -0.000 0.000 0.190 159 N C 2.023 177.627 175.510 0.157 0.000 1.024 159 N CA 1.408 54.537 53.050 0.132 0.000 0.853 159 N CB -0.650 37.973 38.487 0.227 0.000 1.008 159 N HN 0.422 nan 8.380 nan 0.000 0.424 160 A N 1.696 124.553 122.820 0.063 0.000 1.858 160 A HA -0.076 4.244 4.320 -0.000 0.000 0.216 160 A C -0.282 177.311 177.584 0.015 0.000 1.190 160 A CA 1.552 53.625 52.037 0.061 0.000 0.617 160 A CB -1.514 17.503 19.000 0.028 0.000 0.827 160 A HN 0.279 nan 8.150 nan 0.000 0.443 161 P HA -0.097 nan 4.420 nan 0.000 0.222 161 P C 1.549 178.760 177.300 -0.148 0.000 1.153 161 P CA 0.807 63.844 63.100 -0.105 0.000 0.798 161 P CB -0.208 31.411 31.700 -0.134 0.000 0.796 162 F N 0.165 119.828 119.950 -0.478 0.000 2.102 162 F HA -0.205 4.322 4.527 0.000 0.000 0.298 162 F C 1.890 177.520 175.800 -0.283 0.000 1.105 162 F CA 1.623 59.333 58.000 -0.483 0.000 1.239 162 F CB -0.540 38.028 39.000 -0.719 0.000 0.991 162 F HN -0.239 nan 8.300 nan 0.000 0.474 163 Y N 0.404 120.711 120.300 0.012 0.000 2.511 163 Y HA 0.265 4.815 4.550 -0.000 0.000 0.279 163 Y C 1.874 177.755 175.900 -0.032 0.000 1.157 163 Y CA 0.283 58.352 58.100 -0.050 0.000 1.300 163 Y CB -0.271 38.224 38.460 0.058 0.000 1.052 163 Y HN 0.233 nan 8.280 nan 0.000 0.529 164 G N 0.093 108.951 108.800 0.098 0.000 2.147 164 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.244 164 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.244 164 G C 0.905 175.850 174.900 0.076 0.000 1.005 164 G CA 0.485 45.628 45.100 0.071 0.000 0.713 164 G HN 0.235 nan 8.290 nan 0.000 0.515 165 I N 2.054 122.682 120.570 0.097 0.000 2.248 165 I HA -0.184 3.986 4.170 -0.000 0.000 0.248 165 I C 2.422 178.563 176.117 0.040 0.000 1.107 165 I CA 2.126 63.465 61.300 0.066 0.000 1.373 165 I CB -1.099 36.946 38.000 0.075 0.000 1.055 165 I HN 0.623 nan 8.210 nan 0.000 0.418 166 N N 1.282 120.003 118.700 0.036 0.000 2.521 166 N HA -0.149 4.591 4.740 -0.000 0.000 0.188 166 N C 0.618 176.142 175.510 0.023 0.000 1.146 166 N CA 0.614 53.679 53.050 0.025 0.000 0.893 166 N CB -0.091 38.408 38.487 0.020 0.000 0.975 166 N HN 0.276 nan 8.380 nan 0.000 0.451 167 K N -0.333 120.084 120.400 0.028 0.000 3.123 167 K HA 0.290 4.610 4.320 -0.000 0.000 0.209 167 K C 0.491 177.108 176.600 0.027 0.000 1.132 167 K CA 0.082 56.385 56.287 0.027 0.000 0.992 167 K CB 0.503 33.021 32.500 0.030 0.000 0.773 167 K HN 0.246 nan 8.250 nan 0.000 0.458 168 G N 0.849 109.662 108.800 0.022 0.000 2.217 168 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.246 168 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.246 168 G C 0.162 175.071 174.900 0.016 0.000 0.990 168 G CA -0.095 45.015 45.100 0.016 0.000 0.627 168 G HN 0.305 nan 8.290 nan 0.000 0.522 169 Q N 0.056 119.875 119.800 0.032 0.000 2.354 169 Q HA 0.584 4.924 4.340 -0.000 0.000 0.244 169 Q C 0.000 176.003 176.000 0.004 0.000 0.969 169 Q CA -0.123 55.698 55.803 0.029 0.000 0.885 169 Q CB 2.128 30.909 28.738 0.072 0.000 1.241 169 Q HN 0.363 nan 8.270 nan 0.000 0.461 170 V N 1.690 121.588 119.914 -0.027 0.000 2.487 170 V HA 0.474 4.594 4.120 -0.000 0.000 0.298 170 V C -0.414 175.625 176.094 -0.093 0.000 1.028 170 V CA -0.667 61.603 62.300 -0.050 0.000 0.860 170 V CB 2.077 33.869 31.823 -0.052 0.000 0.991 170 V HN 0.496 nan 8.190 nan 0.000 0.427 171 V N 3.617 123.458 119.914 -0.121 0.000 2.760 171 V HA 0.504 4.624 4.120 -0.000 0.000 0.309 171 V C 0.250 176.239 176.094 -0.175 0.000 1.077 171 V CA -0.588 61.580 62.300 -0.220 0.000 0.910 171 V CB 2.713 34.282 31.823 -0.424 0.000 1.008 171 V HN 1.010 nan 8.190 nan 0.000 0.424 172 S N 2.869 118.470 115.700 -0.166 0.000 2.589 172 S HA 0.111 4.581 4.470 -0.000 0.000 0.265 172 S C 0.908 175.449 174.600 -0.099 0.000 1.342 172 S CA 0.176 58.310 58.200 -0.110 0.000 1.005 172 S CB 0.991 64.135 63.200 -0.094 0.000 0.909 172 S HN 0.749 nan 8.310 nan 0.000 0.555 173 Q N 1.681 121.444 119.800 -0.063 0.000 2.124 173 Q HA 0.031 4.371 4.340 -0.000 0.000 0.202 173 Q C 2.047 178.022 176.000 -0.042 0.000 0.977 173 Q CA 2.197 57.974 55.803 -0.044 0.000 0.850 173 Q CB -1.270 27.451 28.738 -0.028 0.000 0.901 173 Q HN 0.959 nan 8.270 nan 0.000 0.429 174 G N -0.379 108.394 108.800 -0.044 0.000 2.446 174 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 174 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 174 G C 1.471 176.348 174.900 -0.039 0.000 1.168 174 G CA 1.080 46.160 45.100 -0.033 0.000 0.771 174 G HN 0.313 nan 8.290 nan 0.000 0.551 175 V N 0.617 120.486 119.914 -0.076 0.000 2.343 175 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 175 V C 2.952 179.008 176.094 -0.064 0.000 1.051 175 V CA 2.367 64.608 62.300 -0.099 0.000 1.036 175 V CB -0.554 31.128 31.823 -0.235 0.000 0.654 175 V HN 0.468 nan 8.190 nan 0.000 0.451 176 Q N -0.792 118.967 119.800 -0.068 0.000 2.119 176 Q HA -0.176 4.164 4.340 -0.000 0.000 0.201 176 Q C 2.331 178.348 176.000 0.028 0.000 0.972 176 Q CA 2.003 57.818 55.803 0.020 0.000 0.847 176 Q CB -0.389 28.358 28.738 0.016 0.000 0.903 176 Q HN 0.604 nan 8.270 nan 0.000 0.433 177 T N 0.924 115.479 114.554 0.001 0.000 2.708 177 T HA -0.236 4.114 4.350 -0.000 0.000 0.266 177 T C 1.782 176.480 174.700 -0.003 0.000 1.037 177 T CA 1.550 63.649 62.100 -0.002 0.000 1.146 177 T CB -0.204 68.658 68.868 -0.009 0.000 0.865 177 T HN 0.339 nan 8.240 nan 0.000 0.435 178 Q N 0.224 120.022 119.800 -0.003 0.000 2.084 178 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 178 Q C 2.247 178.242 176.000 -0.007 0.000 0.978 178 Q CA 1.699 57.498 55.803 -0.006 0.000 0.844 178 Q CB -0.258 28.481 28.738 0.001 0.000 0.898 178 Q HN 0.441 nan 8.270 nan 0.000 0.426 179 T N 1.519 116.086 114.554 0.021 0.000 2.652 179 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 179 T C 1.688 176.371 174.700 -0.028 0.000 1.039 179 T CA 1.385 63.494 62.100 0.016 0.000 1.153 179 T CB -0.371 68.568 68.868 0.119 0.000 0.863 179 T HN 0.274 nan 8.240 nan 0.000 0.428 180 L N 1.157 122.373 121.223 -0.011 0.000 2.046 180 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 180 L C 2.587 179.434 176.870 -0.040 0.000 1.077 180 L CA 1.884 56.707 54.840 -0.028 0.000 0.747 180 L CB -0.898 41.156 42.059 -0.010 0.000 0.896 180 L HN 0.284 nan 8.230 nan 0.000 0.432 181 Q N -0.434 119.346 119.800 -0.033 0.000 2.061 181 Q HA -0.240 4.100 4.340 -0.000 0.000 0.204 181 Q C 2.258 178.225 176.000 -0.055 0.000 0.984 181 Q CA 2.629 58.407 55.803 -0.040 0.000 0.846 181 Q CB -0.283 28.434 28.738 -0.035 0.000 0.902 181 Q HN 0.661 nan 8.270 nan 0.000 0.421 182 I N 0.528 121.061 120.570 -0.062 0.000 2.252 182 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 182 I C 2.438 178.511 176.117 -0.073 0.000 1.102 182 I CA 0.927 62.180 61.300 -0.078 0.000 1.385 182 I CB -0.409 37.534 38.000 -0.095 0.000 1.064 182 I HN 0.319 nan 8.210 nan 0.000 0.414 183 A N 0.776 123.548 122.820 -0.080 0.000 1.972 183 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 183 A C 2.254 179.783 177.584 -0.091 0.000 1.169 183 A CA 1.305 53.289 52.037 -0.088 0.000 0.635 183 A CB -0.803 18.115 19.000 -0.136 0.000 0.810 183 A HN 0.408 nan 8.150 nan 0.000 0.446 184 L N -0.538 120.638 121.223 -0.079 0.000 2.275 184 L HA -0.128 4.212 4.340 -0.000 0.000 0.215 184 L C 2.245 179.065 176.870 -0.083 0.000 1.119 184 L CA 0.518 55.313 54.840 -0.075 0.000 0.790 184 L CB -0.468 41.558 42.059 -0.055 0.000 0.919 184 L HN 0.383 nan 8.230 nan 0.000 0.443 185 L N -0.156 121.017 121.223 -0.084 0.000 2.191 185 L HA -0.084 4.256 4.340 -0.000 0.000 0.212 185 L C 1.632 178.428 176.870 -0.123 0.000 1.103 185 L CA 0.108 54.894 54.840 -0.090 0.000 0.769 185 L CB -0.682 41.326 42.059 -0.085 0.000 0.908 185 L HN 0.204 nan 8.230 nan 0.000 0.438 186 A N -0.147 122.573 122.820 -0.167 0.000 2.406 186 A HA 0.192 4.512 4.320 -0.000 0.000 0.243 186 A C 0.572 177.974 177.584 -0.303 0.000 1.082 186 A CA -0.032 51.801 52.037 -0.340 0.000 0.786 186 A CB 0.308 18.980 19.000 -0.547 0.000 1.029 186 A HN 0.138 nan 8.150 nan 0.000 0.495 187 S N 0.282 115.759 115.700 -0.372 0.000 2.533 187 S HA 0.140 4.610 4.470 -0.000 0.000 0.282 187 S C 1.177 175.656 174.600 -0.202 0.000 1.304 187 S CA -0.286 57.779 58.200 -0.225 0.000 1.063 187 S CB -0.022 63.062 63.200 -0.193 0.000 0.881 187 S HN 1.009 nan 8.310 nan 0.000 0.493 188 L N 5.408 126.571 121.223 -0.100 0.000 2.013 188 L HA -0.071 4.269 4.340 -0.000 0.000 0.212 188 L C 2.296 179.139 176.870 -0.044 0.000 1.073 188 L CA 2.338 57.142 54.840 -0.059 0.000 0.753 188 L CB -0.800 41.252 42.059 -0.013 0.000 0.890 188 L HN 0.803 nan 8.230 nan 0.000 0.432 189 K N 0.037 120.418 120.400 -0.032 0.000 2.026 189 K HA -0.065 4.255 4.320 -0.000 0.000 0.208 189 K C 1.988 178.527 176.600 -0.101 0.000 1.048 189 K CA 1.831 58.068 56.287 -0.083 0.000 0.929 189 K CB -0.778 31.681 32.500 -0.070 0.000 0.713 189 K HN 0.414 nan 8.250 nan 0.000 0.439 190 A N -0.134 122.630 122.820 -0.094 0.000 1.902 190 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 190 A C 2.296 179.982 177.584 0.170 0.000 1.181 190 A CA 2.265 54.295 52.037 -0.012 0.000 0.623 190 A CB -1.233 17.664 19.000 -0.172 0.000 0.818 190 A HN 0.474 nan 8.150 nan 0.000 0.443 191 T N -0.274 114.328 114.554 0.078 0.000 2.684 191 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 191 T C 1.881 176.856 174.700 0.458 0.000 1.036 191 T CA 1.785 64.113 62.100 0.380 0.000 1.148 191 T CB -0.447 68.464 68.868 0.072 0.000 0.863 191 T HN 0.165 nan 8.240 nan 0.000 0.436 192 V N 1.653 121.671 119.914 0.173 0.000 2.307 192 V HA -0.134 3.986 4.120 -0.000 0.000 0.245 192 V C 2.354 178.438 176.094 -0.017 0.000 1.045 192 V CA 1.694 64.038 62.300 0.074 0.000 1.024 192 V CB -0.557 31.264 31.823 -0.004 0.000 0.651 192 V HN 0.376 nan 8.190 nan 0.000 0.449 193 D N -0.508 119.872 120.400 -0.033 0.000 2.144 193 D HA -0.153 4.487 4.640 -0.000 0.000 0.199 193 D C 2.163 178.408 176.300 -0.091 0.000 0.984 193 D CA 1.484 55.426 54.000 -0.096 0.000 0.834 193 D CB -0.464 40.272 40.800 -0.107 0.000 0.955 193 D HN 0.434 nan 8.370 nan 0.000 0.465 194 C N 0.076 119.413 119.300 0.062 0.000 2.413 194 C HA -0.106 4.354 4.460 -0.000 0.000 0.277 194 C C 2.867 177.365 174.990 -0.819 0.000 1.265 194 C CA 0.247 59.242 59.018 -0.039 0.000 1.752 194 C CB -0.847 27.109 27.740 0.360 0.000 1.998 194 C HN 0.184 nan 8.230 nan 0.000 0.489 195 V N 0.743 120.131 119.914 -0.877 0.000 2.255 195 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 195 V C 2.484 177.979 176.094 -0.999 0.000 1.051 195 V CA 2.694 64.184 62.300 -1.350 0.000 1.018 195 V CB -1.375 30.162 31.823 -0.477 0.000 0.641 195 V HN 0.589 nan 8.190 nan 0.000 0.445 196 T N 0.450 114.688 114.554 -0.527 0.000 2.665 196 T HA -0.234 4.116 4.350 -0.000 0.000 0.268 196 T C 2.044 176.532 174.700 -0.353 0.000 1.035 196 T CA 1.864 63.738 62.100 -0.375 0.000 1.151 196 T CB -0.516 68.209 68.868 -0.238 0.000 0.862 196 T HN 0.600 nan 8.240 nan 0.000 0.438 197 A N 1.982 124.625 122.820 -0.296 0.000 1.858 197 A HA -0.001 4.319 4.320 -0.000 0.000 0.216 197 A C 2.039 179.746 177.584 0.205 0.000 1.190 197 A CA 1.799 53.816 52.037 -0.033 0.000 0.617 197 A CB -0.890 18.098 19.000 -0.020 0.000 0.827 197 A HN 0.651 nan 8.150 nan 0.000 0.443 198 F N -0.541 119.540 119.950 0.219 0.000 2.456 198 F HA 0.361 4.888 4.527 -0.000 0.000 0.298 198 F C 2.180 177.928 175.800 -0.086 0.000 1.104 198 F CA 0.132 58.299 58.000 0.279 0.000 1.435 198 F CB -1.127 38.080 39.000 0.344 0.000 1.078 198 F HN 0.173 nan 8.300 nan 0.000 0.546 199 A N 0.682 123.235 122.820 -0.446 0.000 1.930 199 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 199 A C 2.050 179.385 177.584 -0.416 0.000 1.175 199 A CA 1.732 53.176 52.037 -0.989 0.000 0.627 199 A CB -0.541 17.633 19.000 -1.376 0.000 0.815 199 A HN 0.565 nan 8.150 nan 0.000 0.443 200 E N -1.323 118.728 120.200 -0.248 0.000 2.539 200 E HA 0.079 4.429 4.350 -0.000 0.000 0.215 200 E C -0.420 176.079 176.600 -0.169 0.000 0.965 200 E CA -0.097 56.195 56.400 -0.179 0.000 1.019 200 E CB 0.498 30.095 29.700 -0.172 0.000 1.059 200 E HN 0.335 nan 8.360 nan 0.000 0.496 201 T N 1.907 116.352 114.554 -0.181 0.000 2.832 201 T HA 0.099 4.449 4.350 -0.000 0.000 0.296 201 T C -0.378 173.962 174.700 -0.600 0.000 0.968 201 T CA -0.137 61.721 62.100 -0.403 0.000 1.107 201 T CB 1.053 69.635 68.868 -0.476 0.000 0.916 201 T HN -0.087 nan 8.240 nan 0.000 0.517 202 D N 1.916 121.977 120.400 -0.564 0.000 2.317 202 D HA 0.243 4.883 4.640 -0.000 0.000 0.234 202 D C -0.319 175.642 176.300 -0.565 0.000 1.112 202 D CA -0.790 52.943 54.000 -0.445 0.000 0.840 202 D CB 0.413 41.056 40.800 -0.261 0.000 1.078 202 D HN 0.411 nan 8.370 nan 0.000 0.486 203 F N 2.243 122.104 119.950 -0.148 0.000 2.641 203 F HA 0.298 4.825 4.527 -0.000 0.000 0.302 203 F C 2.122 177.853 175.800 -0.114 0.000 1.098 203 F CA -0.419 57.501 58.000 -0.133 0.000 1.318 203 F CB 0.201 39.111 39.000 -0.149 0.000 1.035 203 F HN 0.197 nan 8.300 nan 0.000 0.551 204 R N 0.843 121.331 120.500 -0.019 0.000 2.081 204 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 204 R C -0.473 175.813 176.300 -0.024 0.000 1.131 204 R CA 1.647 57.723 56.100 -0.040 0.000 0.960 204 R CB -1.630 28.610 30.300 -0.099 0.000 0.856 204 R HN 0.205 nan 8.270 nan 0.000 0.436 205 P HA -0.133 nan 4.420 nan 0.000 0.215 205 P C 0.184 177.482 177.300 -0.003 0.000 1.153 205 P CA 1.404 64.487 63.100 -0.027 0.000 0.853 205 P CB -0.010 31.663 31.700 -0.045 0.000 0.788 206 D N -1.294 119.123 120.400 0.027 0.000 2.133 206 D HA -0.176 4.464 4.640 -0.000 0.000 0.195 206 D C 1.872 178.193 176.300 0.035 0.000 0.997 206 D CA 1.202 55.234 54.000 0.055 0.000 0.840 206 D CB -0.699 40.187 40.800 0.143 0.000 0.947 206 D HN 0.057 nan 8.370 nan 0.000 0.452 207 M N 0.448 120.067 119.600 0.031 0.000 2.149 207 M HA -0.066 4.414 4.480 -0.000 0.000 0.261 207 M C 2.241 178.545 176.300 0.006 0.000 1.064 207 M CA 1.122 56.430 55.300 0.013 0.000 1.102 207 M CB -1.175 31.428 32.600 0.004 0.000 1.369 207 M HN 0.079 nan 8.290 nan 0.000 0.408 208 A N -0.204 122.617 122.820 0.001 0.000 2.119 208 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 208 A C 2.056 179.638 177.584 -0.003 0.000 1.153 208 A CA 1.018 53.053 52.037 -0.003 0.000 0.692 208 A CB -0.290 18.705 19.000 -0.009 0.000 0.799 208 A HN 0.342 nan 8.150 nan 0.000 0.458 209 K N -0.273 120.125 120.400 -0.003 0.000 2.400 209 K HA 0.210 4.530 4.320 -0.000 0.000 0.194 209 K C 0.005 176.604 176.600 -0.003 0.000 1.033 209 K CA 0.160 56.442 56.287 -0.008 0.000 1.021 209 K CB -0.007 32.484 32.500 -0.015 0.000 0.808 209 K HN 0.495 nan 8.250 nan 0.000 0.505 210 I N 4.031 124.605 120.570 0.006 0.000 2.329 210 I HA -0.052 4.118 4.170 -0.000 0.000 0.295 210 I C 0.159 176.286 176.117 0.018 0.000 1.109 210 I CA -0.046 61.262 61.300 0.014 0.000 1.297 210 I CB 0.316 38.327 38.000 0.019 0.000 1.433 210 I HN 0.044 nan 8.210 nan 0.000 0.509 211 D N 6.657 127.067 120.400 0.017 0.000 2.772 211 D HA 0.173 4.813 4.640 -0.000 0.000 0.272 211 D C -0.211 176.105 176.300 0.027 0.000 1.314 211 D CA -0.181 53.830 54.000 0.018 0.000 0.835 211 D CB 0.177 40.982 40.800 0.008 0.000 1.080 211 D HN 0.213 nan 8.370 nan 0.000 0.482 212 V N -4.469 115.470 119.914 0.042 0.000 3.078 212 V HA 0.723 4.843 4.120 -0.000 0.000 0.311 212 V C -2.979 173.168 176.094 0.089 0.000 1.138 212 V CA -2.571 59.763 62.300 0.057 0.000 1.007 212 V CB 1.622 33.484 31.823 0.064 0.000 1.045 212 V HN -0.271 nan 8.190 nan 0.000 0.432 213 P HA 0.332 nan 4.420 nan 0.000 0.264 213 P C -0.466 177.035 177.300 0.335 0.000 1.183 213 P CA 0.645 63.855 63.100 0.183 0.000 0.763 213 P CB 0.321 32.078 31.700 0.096 0.000 0.807 214 T N 3.187 117.910 114.554 0.282 0.000 2.971 214 T HA 0.458 4.808 4.350 -0.000 0.000 0.304 214 T C -1.183 173.502 174.700 -0.024 0.000 1.038 214 T CA -0.388 61.773 62.100 0.103 0.000 1.007 214 T CB 0.795 69.690 68.868 0.045 0.000 1.055 214 T HN 0.133 nan 8.240 nan 0.000 0.451 215 L N 4.654 125.656 121.223 -0.369 0.000 2.313 215 L HA 0.806 5.146 4.340 -0.000 0.000 0.283 215 L C -1.157 175.580 176.870 -0.222 0.000 1.013 215 L CA -0.552 54.075 54.840 -0.355 0.000 0.816 215 L CB 1.427 43.036 42.059 -0.751 0.000 1.236 215 L HN 0.452 nan 8.230 nan 0.000 0.419 216 V N 6.762 126.616 119.914 -0.100 0.000 2.370 216 V HA 0.515 4.635 4.120 -0.000 0.000 0.283 216 V C 0.097 176.161 176.094 -0.050 0.000 1.023 216 V CA -0.366 61.911 62.300 -0.038 0.000 0.857 216 V CB 1.327 33.163 31.823 0.022 0.000 0.985 216 V HN 0.628 nan 8.190 nan 0.000 0.443 217 I N 4.236 124.765 120.570 -0.068 0.000 2.569 217 I HA 0.612 4.782 4.170 -0.000 0.000 0.296 217 I C -0.699 175.292 176.117 -0.210 0.000 1.028 217 I CA -0.575 60.583 61.300 -0.236 0.000 1.082 217 I CB 2.026 39.806 38.000 -0.365 0.000 1.264 217 I HN 0.674 nan 8.210 nan 0.000 0.429 218 H N 2.021 120.770 119.070 -0.534 0.000 3.085 218 H HA 0.488 5.044 4.556 0.000 0.000 0.356 218 H C -0.347 174.549 175.328 -0.720 0.000 1.178 218 H CA -0.498 55.292 56.048 -0.430 0.000 1.214 218 H CB 2.073 31.832 29.762 -0.006 0.000 1.881 218 H HN 0.735 nan 8.280 nan 0.000 0.538 219 G N 1.020 109.531 108.800 -0.481 0.000 2.353 219 G HA2 0.129 4.089 3.960 -0.000 0.000 0.284 219 G HA3 0.129 4.089 3.960 -0.000 0.000 0.284 219 G C 0.318 175.119 174.900 -0.166 0.000 1.172 219 G CA -0.233 44.641 45.100 -0.377 0.000 0.854 219 G HN 0.803 nan 8.290 nan 0.000 0.485 220 D N 0.892 121.121 120.400 -0.285 0.000 2.349 220 D HA 0.032 4.672 4.640 -0.000 0.000 0.224 220 D C 1.583 177.868 176.300 -0.025 0.000 1.029 220 D CA 0.324 54.208 54.000 -0.194 0.000 0.879 220 D CB 0.129 40.741 40.800 -0.314 0.000 0.906 220 D HN 0.402 nan 8.370 nan 0.000 0.528 221 G N -0.217 108.573 108.800 -0.017 0.000 3.337 221 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.246 221 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.246 221 G C 0.083 175.018 174.900 0.058 0.000 1.131 221 G CA -0.468 44.646 45.100 0.024 0.000 0.773 221 G HN 0.122 nan 8.290 nan 0.000 0.544 222 D N 0.775 121.236 120.400 0.101 0.000 2.389 222 D HA 0.044 4.684 4.640 -0.000 0.000 0.263 222 D C 1.154 177.521 176.300 0.112 0.000 1.255 222 D CA 0.215 54.303 54.000 0.147 0.000 0.914 222 D CB 0.848 41.821 40.800 0.288 0.000 1.116 222 D HN 0.286 nan 8.370 nan 0.000 0.502 223 Q N 2.918 122.759 119.800 0.069 0.000 2.424 223 Q HA 0.018 4.358 4.340 -0.000 0.000 0.204 223 Q C 1.230 177.270 176.000 0.067 0.000 0.933 223 Q CA 0.233 56.071 55.803 0.059 0.000 0.929 223 Q CB 0.804 29.561 28.738 0.032 0.000 1.037 223 Q HN 0.573 nan 8.270 nan 0.000 0.511 224 I N -0.749 119.827 120.570 0.009 0.000 2.681 224 I HA 0.031 4.201 4.170 -0.000 0.000 0.247 224 I C 0.773 176.916 176.117 0.042 0.000 1.091 224 I CA 0.687 61.989 61.300 0.003 0.000 1.442 224 I CB -0.018 37.826 38.000 -0.259 0.000 1.219 224 I HN -0.205 nan 8.210 nan 0.000 0.451 225 V N 4.809 124.623 119.914 -0.166 0.000 2.293 225 V HA 0.276 4.396 4.120 -0.000 0.000 0.275 225 V C -2.388 173.785 176.094 0.130 0.000 1.021 225 V CA -1.522 60.676 62.300 -0.171 0.000 0.815 225 V CB 1.047 32.638 31.823 -0.388 0.000 1.025 225 V HN 0.109 nan 8.190 nan 0.000 0.448 226 P HA 0.033 nan 4.420 nan 0.000 0.265 226 P C 0.850 178.139 177.300 -0.019 0.000 1.222 226 P CA 0.043 63.209 63.100 0.109 0.000 0.767 226 P CB 0.527 32.291 31.700 0.106 0.000 0.801 227 F N 4.854 124.675 119.950 -0.216 0.000 2.087 227 F HA -0.268 4.259 4.527 -0.000 0.000 0.299 227 F C 1.846 177.462 175.800 -0.306 0.000 1.100 227 F CA 1.678 59.345 58.000 -0.556 0.000 1.226 227 F CB -0.144 38.656 39.000 -0.333 0.000 0.983 227 F HN 0.232 nan 8.300 nan 0.000 0.479 228 E N -0.202 119.721 120.200 -0.462 0.000 2.209 228 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 228 E C 2.016 178.401 176.600 -0.359 0.000 0.993 228 E CA 1.851 57.947 56.400 -0.507 0.000 0.819 228 E CB -0.594 28.987 29.700 -0.199 0.000 0.745 228 E HN 0.624 nan 8.360 nan 0.000 0.477 229 T N -3.132 111.299 114.554 -0.204 0.000 3.085 229 T HA 0.131 4.481 4.350 -0.000 0.000 0.264 229 T C 1.275 176.009 174.700 0.057 0.000 1.019 229 T CA 0.580 62.667 62.100 -0.023 0.000 0.910 229 T CB 0.321 69.211 68.868 0.037 0.000 1.059 229 T HN 0.136 nan 8.240 nan 0.000 0.542 230 T N -1.834 112.647 114.554 -0.122 0.000 3.364 230 T HA 0.423 4.773 4.350 -0.000 0.000 0.179 230 T C 2.183 176.794 174.700 -0.148 0.000 0.939 230 T CA 0.653 62.703 62.100 -0.083 0.000 1.094 230 T CB -0.646 68.188 68.868 -0.056 0.000 1.532 230 T HN 0.089 nan 8.240 nan 0.000 0.346 231 G N 1.433 110.106 108.800 -0.211 0.000 2.469 231 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.219 231 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.219 231 G C 1.583 176.411 174.900 -0.119 0.000 1.150 231 G CA 1.391 46.478 45.100 -0.022 0.000 0.763 231 G HN 0.689 nan 8.290 nan 0.000 0.561 232 K N -0.050 120.038 120.400 -0.519 0.000 2.063 232 K HA -0.063 4.257 4.320 -0.000 0.000 0.208 232 K C 2.521 178.987 176.600 -0.224 0.000 1.048 232 K CA 1.476 57.442 56.287 -0.535 0.000 0.928 232 K CB -0.166 31.693 32.500 -1.067 0.000 0.713 232 K HN 0.253 nan 8.250 nan 0.000 0.442 233 V N 0.810 120.612 119.914 -0.186 0.000 2.407 233 V HA -0.116 4.004 4.120 -0.000 0.000 0.245 233 V C 2.384 178.450 176.094 -0.046 0.000 1.041 233 V CA 1.643 63.896 62.300 -0.078 0.000 1.040 233 V CB -0.462 31.352 31.823 -0.015 0.000 0.671 233 V HN 0.432 nan 8.190 nan 0.000 0.455 234 A N 0.421 123.214 122.820 -0.045 0.000 1.933 234 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 234 A C 2.386 179.963 177.584 -0.011 0.000 1.175 234 A CA 2.032 54.055 52.037 -0.024 0.000 0.628 234 A CB -0.706 18.281 19.000 -0.021 0.000 0.814 234 A HN 0.566 nan 8.150 nan 0.000 0.444 235 A N -0.707 122.111 122.820 -0.004 0.000 2.015 235 A HA -0.084 4.236 4.320 -0.000 0.000 0.219 235 A C 1.909 179.499 177.584 0.010 0.000 1.163 235 A CA 1.582 53.627 52.037 0.013 0.000 0.646 235 A CB -0.264 18.758 19.000 0.038 0.000 0.806 235 A HN 0.444 nan 8.150 nan 0.000 0.448 236 E N -0.015 120.183 120.200 -0.003 0.000 2.122 236 E HA 0.012 4.362 4.350 -0.000 0.000 0.190 236 E C 1.939 178.539 176.600 0.000 0.000 0.977 236 E CA 0.632 57.032 56.400 -0.001 0.000 0.820 236 E CB -0.313 29.382 29.700 -0.009 0.000 0.770 236 E HN 0.669 nan 8.360 nan 0.000 0.462 237 L N 0.495 121.716 121.223 -0.005 0.000 2.313 237 L HA 0.088 4.428 4.340 -0.000 0.000 0.214 237 L C 1.090 177.960 176.870 0.001 0.000 1.119 237 L CA 0.249 55.087 54.840 -0.004 0.000 0.809 237 L CB -0.000 42.052 42.059 -0.011 0.000 0.933 237 L HN -0.051 nan 8.230 nan 0.000 0.449 238 I N 1.058 121.631 120.570 0.004 0.000 2.352 238 I HA 0.040 4.210 4.170 -0.000 0.000 0.290 238 I C 0.642 176.769 176.117 0.017 0.000 1.036 238 I CA -0.191 61.115 61.300 0.011 0.000 1.336 238 I CB 0.968 38.975 38.000 0.012 0.000 1.407 238 I HN 0.014 nan 8.210 nan 0.000 0.497 239 K N 5.370 125.781 120.400 0.017 0.000 2.447 239 K HA 0.129 4.449 4.320 -0.000 0.000 0.281 239 K C 1.117 177.735 176.600 0.029 0.000 1.031 239 K CA 0.980 57.279 56.287 0.020 0.000 1.019 239 K CB 0.318 32.828 32.500 0.017 0.000 0.918 239 K HN 0.904 nan 8.250 nan 0.000 0.476 240 G N 2.097 110.916 108.800 0.031 0.000 2.184 240 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.264 240 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.264 240 G C 0.214 175.147 174.900 0.055 0.000 0.975 240 G CA 0.257 45.382 45.100 0.041 0.000 0.642 240 G HN 0.952 nan 8.290 nan 0.000 0.536 241 A N -0.049 122.800 122.820 0.049 0.000 2.483 241 A HA 0.550 4.870 4.320 -0.000 0.000 0.238 241 A C 0.521 178.137 177.584 0.054 0.000 1.070 241 A CA 0.919 52.987 52.037 0.053 0.000 0.770 241 A CB 0.370 19.388 19.000 0.031 0.000 1.008 241 A HN 0.767 nan 8.150 nan 0.000 0.497 242 E N 0.725 120.962 120.200 0.061 0.000 2.214 242 E HA 0.546 4.896 4.350 -0.000 0.000 0.274 242 E C -1.541 175.078 176.600 0.032 0.000 0.977 242 E CA -0.670 55.765 56.400 0.057 0.000 0.827 242 E CB 1.106 30.859 29.700 0.089 0.000 1.130 242 E HN 0.548 nan 8.360 nan 0.000 0.394 243 L N 3.304 124.551 121.223 0.040 0.000 2.362 243 L HA 0.503 4.843 4.340 -0.000 0.000 0.275 243 L C -1.472 175.411 176.870 0.022 0.000 0.998 243 L CA -0.328 54.535 54.840 0.038 0.000 0.820 243 L CB 1.463 43.570 42.059 0.080 0.000 1.270 243 L HN 0.458 nan 8.230 nan 0.000 0.415 244 K N 4.199 124.586 120.400 -0.021 0.000 2.376 244 K HA 0.650 4.970 4.320 -0.000 0.000 0.257 244 K C -1.525 174.984 176.600 -0.151 0.000 0.939 244 K CA -0.788 55.478 56.287 -0.035 0.000 0.809 244 K CB 2.351 34.861 32.500 0.017 0.000 1.121 244 K HN 0.412 nan 8.250 nan 0.000 0.425 245 V N 4.219 124.049 119.914 -0.141 0.000 2.347 245 V HA 0.222 4.342 4.120 -0.000 0.000 0.280 245 V C -0.775 175.254 176.094 -0.110 0.000 1.021 245 V CA -0.883 61.233 62.300 -0.306 0.000 0.847 245 V CB 0.412 31.980 31.823 -0.425 0.000 0.990 245 V HN 0.574 nan 8.190 nan 0.000 0.444 246 Y N 3.221 123.265 120.300 -0.426 0.000 2.452 246 Y HA 0.329 4.879 4.550 -0.000 0.000 0.348 246 Y C 0.734 176.434 175.900 -0.333 0.000 0.985 246 Y CA -1.558 56.305 58.100 -0.395 0.000 1.214 246 Y CB 0.427 38.498 38.460 -0.649 0.000 1.136 246 Y HN 0.554 nan 8.280 nan 0.000 0.523 247 K N 4.142 124.508 120.400 -0.056 0.000 2.437 247 K HA -0.075 4.245 4.320 -0.000 0.000 0.277 247 K C 0.258 176.839 176.600 -0.032 0.000 1.073 247 K CA 0.929 57.180 56.287 -0.059 0.000 1.105 247 K CB -0.070 32.412 32.500 -0.030 0.000 0.881 247 K HN 0.614 nan 8.250 nan 0.000 0.475 248 D N 0.299 120.669 120.400 -0.050 0.000 3.046 248 D HA -0.225 4.415 4.640 -0.000 0.000 0.210 248 D C -0.316 175.980 176.300 -0.006 0.000 1.124 248 D CA 1.359 55.351 54.000 -0.013 0.000 0.986 248 D CB -1.314 39.496 40.800 0.017 0.000 1.118 248 D HN 0.606 nan 8.370 nan 0.000 0.416 249 A N 0.843 123.608 122.820 -0.092 0.000 2.386 249 A HA 0.522 4.842 4.320 -0.000 0.000 0.248 249 A C -1.665 175.890 177.584 -0.049 0.000 1.082 249 A CA -0.525 51.419 52.037 -0.156 0.000 0.789 249 A CB 0.559 19.204 19.000 -0.591 0.000 1.025 249 A HN 0.044 nan 8.150 nan 0.000 0.490 250 P HA 0.171 nan 4.420 nan 0.000 0.306 250 P C 0.242 177.602 177.300 0.101 0.000 1.309 250 P CA -0.110 63.023 63.100 0.054 0.000 0.759 250 P CB 0.647 32.373 31.700 0.043 0.000 1.314 251 H N -0.206 118.802 119.070 -0.104 0.000 2.353 251 H HA 0.005 4.561 4.556 -0.000 0.000 0.300 251 H C 1.584 176.756 175.328 -0.260 0.000 1.090 251 H CA 2.255 58.223 56.048 -0.133 0.000 1.327 251 H CB -0.969 28.655 29.762 -0.228 0.000 1.383 251 H HN 0.516 nan 8.280 nan 0.000 0.508 252 G N -0.147 108.190 108.800 -0.772 0.000 3.471 252 G HA2 0.037 3.997 3.960 -0.000 0.000 0.254 252 G HA3 0.037 3.997 3.960 -0.000 0.000 0.254 252 G C 0.657 175.345 174.900 -0.353 0.000 1.199 252 G CA 0.042 44.516 45.100 -1.044 0.000 1.683 252 G HN 0.546 nan 8.290 nan 0.000 0.625 253 F N -0.949 118.834 119.950 -0.279 0.000 2.661 253 F HA 0.320 4.847 4.527 0.000 0.000 0.298 253 F C 2.052 177.812 175.800 -0.068 0.000 1.137 253 F CA 0.135 58.086 58.000 -0.083 0.000 1.454 253 F CB -0.041 38.892 39.000 -0.113 0.000 1.103 253 F HN 0.179 nan 8.300 nan 0.000 0.577 254 A N 0.776 123.170 122.820 -0.711 0.000 2.070 254 A HA -0.018 4.302 4.320 -0.000 0.000 0.220 254 A C 2.179 179.632 177.584 -0.219 0.000 1.159 254 A CA 1.805 53.560 52.037 -0.471 0.000 0.656 254 A CB -1.100 17.449 19.000 -0.753 0.000 0.800 254 A HN 0.335 nan 8.150 nan 0.000 0.453 255 V N -0.197 119.627 119.914 -0.151 0.000 2.341 255 V HA -0.143 3.977 4.120 -0.000 0.000 0.240 255 V C 2.916 178.977 176.094 -0.055 0.000 1.035 255 V CA 2.205 64.448 62.300 -0.095 0.000 1.033 255 V CB -1.138 30.672 31.823 -0.021 0.000 0.678 255 V HN 0.757 nan 8.190 nan 0.000 0.464 256 T N -2.022 112.575 114.554 0.072 0.000 2.951 256 T HA -0.146 4.204 4.350 -0.000 0.000 0.268 256 T C 1.087 175.777 174.700 -0.017 0.000 1.073 256 T CA 1.382 63.525 62.100 0.073 0.000 1.134 256 T CB -0.324 68.675 68.868 0.220 0.000 0.884 256 T HN 0.582 nan 8.240 nan 0.000 0.479 257 H N -0.041 119.060 119.070 0.053 0.000 2.505 257 H HA 0.756 5.312 4.556 -0.000 0.000 0.260 257 H C 1.637 176.986 175.328 0.035 0.000 1.168 257 H CA -0.275 55.800 56.048 0.045 0.000 0.945 257 H CB 0.017 29.883 29.762 0.173 0.000 1.800 257 H HN 0.383 nan 8.280 nan 0.000 0.586 258 A N 0.376 123.202 122.820 0.011 0.000 1.892 258 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 258 A C 2.212 179.756 177.584 -0.066 0.000 1.188 258 A CA 2.094 54.103 52.037 -0.047 0.000 0.631 258 A CB -0.257 18.638 19.000 -0.174 0.000 0.822 258 A HN 0.569 nan 8.150 nan 0.000 0.447 259 Q N -0.819 118.922 119.800 -0.098 0.000 2.046 259 Q HA -0.266 4.074 4.340 -0.000 0.000 0.200 259 Q C 2.326 178.260 176.000 -0.110 0.000 0.975 259 Q CA 1.830 57.560 55.803 -0.122 0.000 0.836 259 Q CB -0.220 28.462 28.738 -0.093 0.000 0.896 259 Q HN 0.822 nan 8.270 nan 0.000 0.428 260 Q N 0.052 119.801 119.800 -0.085 0.000 2.061 260 Q HA -0.218 4.122 4.340 -0.000 0.000 0.204 260 Q C 2.129 178.161 176.000 0.054 0.000 0.984 260 Q CA 1.613 57.360 55.803 -0.094 0.000 0.846 260 Q CB -0.238 28.329 28.738 -0.286 0.000 0.902 260 Q HN 0.443 nan 8.270 nan 0.000 0.421 261 L N 1.395 122.731 121.223 0.187 0.000 2.012 261 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 261 L C 1.714 178.639 176.870 0.090 0.000 1.073 261 L CA 1.980 56.992 54.840 0.287 0.000 0.748 261 L CB -0.846 41.403 42.059 0.317 0.000 0.891 261 L HN 0.268 nan 8.230 nan 0.000 0.431 262 N N 0.146 118.781 118.700 -0.109 0.000 2.069 262 N HA -0.214 4.526 4.740 -0.000 0.000 0.191 262 N C 1.790 177.136 175.510 -0.274 0.000 1.031 262 N CA 1.858 54.650 53.050 -0.430 0.000 0.852 262 N CB -0.263 37.519 38.487 -1.175 0.000 1.018 262 N HN 0.554 nan 8.380 nan 0.000 0.423 263 E N 0.246 120.357 120.200 -0.149 0.000 2.072 263 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 263 E C 1.069 177.738 176.600 0.115 0.000 0.985 263 E CA 0.905 57.333 56.400 0.047 0.000 0.801 263 E CB -0.005 29.720 29.700 0.043 0.000 0.750 263 E HN 0.325 nan 8.360 nan 0.000 0.452 264 D N 0.661 121.134 120.400 0.122 0.000 2.144 264 D HA -0.125 4.515 4.640 -0.000 0.000 0.199 264 D C 2.052 178.457 176.300 0.175 0.000 0.984 264 D CA 0.748 54.846 54.000 0.163 0.000 0.834 264 D CB -0.126 40.800 40.800 0.209 0.000 0.955 264 D HN 0.158 nan 8.370 nan 0.000 0.465 265 L N 0.076 121.394 121.223 0.159 0.000 2.017 265 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 265 L C 2.421 179.396 176.870 0.175 0.000 1.073 265 L CA 0.503 55.443 54.840 0.166 0.000 0.745 265 L CB -0.352 41.803 42.059 0.161 0.000 0.894 265 L HN 0.075 nan 8.230 nan 0.000 0.432 266 L N 0.202 121.541 121.223 0.194 0.000 2.046 266 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 266 L C 2.613 179.580 176.870 0.162 0.000 1.077 266 L CA 1.999 56.951 54.840 0.188 0.000 0.747 266 L CB -0.640 41.620 42.059 0.336 0.000 0.896 266 L HN 0.152 nan 8.230 nan 0.000 0.432 267 A N -1.208 121.719 122.820 0.179 0.000 1.930 267 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 267 A C 2.235 179.916 177.584 0.162 0.000 1.175 267 A CA 1.660 53.791 52.037 0.156 0.000 0.627 267 A CB -1.088 18.002 19.000 0.150 0.000 0.815 267 A HN 0.528 nan 8.150 nan 0.000 0.443 268 F N 0.631 120.607 119.950 0.043 0.000 2.102 268 F HA -0.127 4.400 4.527 -0.000 0.000 0.298 268 F C 1.873 177.678 175.800 0.008 0.000 1.105 268 F CA 1.700 59.714 58.000 0.023 0.000 1.239 268 F CB -0.355 38.651 39.000 0.010 0.000 0.991 268 F HN 0.137 nan 8.300 nan 0.000 0.474 269 L N -0.030 121.178 121.223 -0.025 0.000 2.131 269 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 269 L C 2.062 178.903 176.870 -0.048 0.000 1.092 269 L CA 1.462 56.218 54.840 -0.139 0.000 0.759 269 L CB -0.583 41.317 42.059 -0.265 0.000 0.903 269 L HN 0.031 nan 8.230 nan 0.000 0.435 270 K N 0.050 120.464 120.400 0.024 0.000 2.444 270 K HA 0.010 4.330 4.320 -0.000 0.000 0.193 270 K C 0.842 177.443 176.600 0.001 0.000 1.024 270 K CA -0.251 56.072 56.287 0.060 0.000 1.077 270 K CB 0.076 32.639 32.500 0.104 0.000 0.833 270 K HN 0.330 nan 8.250 nan 0.000 0.517 271 R N 0.000 120.458 120.500 -0.070 0.000 2.786 271 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 271 R CA 0.000 56.057 56.100 -0.071 0.000 0.921 271 R CB 0.000 30.206 30.300 -0.156 0.000 0.687 271 R HN 0.000 nan 8.270 nan 0.000 0.535