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 3ia2_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 0.000 174.160 174.600 -0.734 0.000 1.055 1 S CA 0.000 57.723 58.200 -0.795 0.000 1.107 1 S CB 0.000 62.371 63.200 -1.382 0.000 0.593 2 T N -0.317 114.094 114.554 -0.239 0.000 2.894 2 T HA 0.878 5.228 4.350 -0.000 0.000 0.309 2 T C -1.121 173.769 174.700 0.317 0.000 1.208 2 T CA -0.902 61.250 62.100 0.086 0.000 1.016 2 T CB 1.428 70.326 68.868 0.050 0.000 1.192 2 T HN 0.986 nan 8.240 nan 0.000 0.491 3 F N -0.442 119.569 119.950 0.102 0.000 2.664 3 F HA 0.875 5.402 4.527 0.000 0.000 0.317 3 F C -1.919 173.858 175.800 -0.040 0.000 1.108 3 F CA -1.534 56.389 58.000 -0.128 0.000 0.957 3 F CB 1.220 39.907 39.000 -0.521 0.000 1.365 3 F HN 0.482 nan 8.300 nan 0.000 0.475 4 V N 2.516 122.396 119.914 -0.056 0.000 2.384 4 V HA 0.741 4.861 4.120 -0.000 0.000 0.287 4 V C 0.438 176.540 176.094 0.014 0.000 1.020 4 V CA -0.539 61.689 62.300 -0.120 0.000 0.850 4 V CB 0.686 32.504 31.823 -0.008 0.000 0.987 4 V HN 1.171 nan 8.190 nan 0.000 0.436 5 A N 3.948 126.715 122.820 -0.089 0.000 2.327 5 A HA 0.351 4.671 4.320 -0.000 0.000 0.255 5 A C 1.509 179.145 177.584 0.087 0.000 1.099 5 A CA 0.031 52.123 52.037 0.091 0.000 0.801 5 A CB 0.156 19.186 19.000 0.049 0.000 1.062 5 A HN 0.943 nan 8.150 nan 0.000 0.496 6 K N -0.194 120.269 120.400 0.105 0.000 2.089 6 K HA -0.245 4.075 4.320 -0.000 0.000 0.210 6 K C 0.922 177.558 176.600 0.061 0.000 1.048 6 K CA 2.317 58.653 56.287 0.081 0.000 0.926 6 K CB -0.189 32.359 32.500 0.080 0.000 0.714 6 K HN 0.868 nan 8.250 nan 0.000 0.448 7 D N -1.770 118.664 120.400 0.056 0.000 2.328 7 D HA 0.036 4.676 4.640 -0.000 0.000 0.226 7 D C 0.953 177.278 176.300 0.042 0.000 1.066 7 D CA 0.832 54.861 54.000 0.048 0.000 0.861 7 D CB 0.342 41.172 40.800 0.051 0.000 0.912 7 D HN 0.461 nan 8.370 nan 0.000 0.521 8 G N -0.659 108.162 108.800 0.035 0.000 2.176 8 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.232 8 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.232 8 G C 0.262 175.167 174.900 0.008 0.000 0.986 8 G CA 0.116 45.230 45.100 0.024 0.000 0.643 8 G HN 0.407 nan 8.290 nan 0.000 0.522 9 T N 1.537 116.092 114.554 0.002 0.000 2.752 9 T HA 0.417 4.767 4.350 -0.000 0.000 0.295 9 T C 0.410 175.055 174.700 -0.092 0.000 0.923 9 T CA 0.280 62.372 62.100 -0.014 0.000 1.112 9 T CB 1.417 70.295 68.868 0.015 0.000 0.884 9 T HN 0.506 nan 8.240 nan 0.000 0.525 10 Q N 4.019 123.774 119.800 -0.075 0.000 2.296 10 Q HA 0.253 4.593 4.340 -0.000 0.000 0.262 10 Q C -0.799 175.117 176.000 -0.140 0.000 0.981 10 Q CA -0.371 55.356 55.803 -0.127 0.000 0.905 10 Q CB 0.367 29.081 28.738 -0.041 0.000 1.186 10 Q HN 0.468 nan 8.270 nan 0.000 0.399 11 I N 4.891 125.267 120.570 -0.324 0.000 2.378 11 I HA 0.168 4.338 4.170 -0.000 0.000 0.291 11 I C -0.570 175.602 176.117 0.092 0.000 0.992 11 I CA -0.750 60.442 61.300 -0.180 0.000 1.154 11 I CB 0.820 38.515 38.000 -0.508 0.000 1.315 11 I HN 0.712 nan 8.210 nan 0.000 0.448 12 Y N 8.406 128.786 120.300 0.133 0.000 2.304 12 Y HA 0.520 5.070 4.550 0.000 0.000 0.328 12 Y C -0.685 175.433 175.900 0.363 0.000 1.123 12 Y CA -0.282 57.918 58.100 0.167 0.000 1.218 12 Y CB 0.849 39.363 38.460 0.090 0.000 1.207 12 Y HN 0.431 nan 8.280 nan 0.000 0.495 13 F N 2.537 122.198 119.950 -0.482 0.000 2.662 13 F HA 0.699 5.226 4.527 0.000 0.000 0.312 13 F C -2.047 173.456 175.800 -0.494 0.000 1.113 13 F CA -1.588 56.260 58.000 -0.253 0.000 0.951 13 F CB 1.392 40.446 39.000 0.089 0.000 1.344 13 F HN 0.275 nan 8.300 nan 0.000 0.462 14 K N 1.140 121.453 120.400 -0.145 0.000 2.270 14 K HA 0.421 4.741 4.320 -0.000 0.000 0.255 14 K C -1.849 174.725 176.600 -0.043 0.000 0.936 14 K CA -0.891 55.232 56.287 -0.274 0.000 0.809 14 K CB 1.970 34.157 32.500 -0.521 0.000 1.131 14 K HN 0.666 nan 8.250 nan 0.000 0.427 15 D N 2.815 123.247 120.400 0.054 0.000 2.440 15 D HA 0.230 4.870 4.640 -0.000 0.000 0.252 15 D C -1.383 175.135 176.300 0.364 0.000 1.180 15 D CA -0.405 53.730 54.000 0.225 0.000 0.894 15 D CB 0.577 41.582 40.800 0.341 0.000 1.111 15 D HN 0.295 nan 8.370 nan 0.000 0.544 16 W N 3.076 124.450 121.300 0.123 0.000 2.632 16 W HA 0.652 5.312 4.660 -0.000 0.000 0.328 16 W C 0.944 177.519 176.519 0.094 0.000 1.044 16 W CA -0.545 56.856 57.345 0.094 0.000 1.225 16 W CB 1.198 30.713 29.460 0.092 0.000 1.396 16 W HN 0.652 nan 8.180 nan 0.000 0.499 17 G N 1.400 110.359 108.800 0.266 0.000 2.693 17 G HA2 0.120 4.080 3.960 -0.000 0.000 0.226 17 G HA3 0.120 4.080 3.960 -0.000 0.000 0.226 17 G C -0.487 174.492 174.900 0.132 0.000 1.354 17 G CA -0.183 45.017 45.100 0.166 0.000 0.873 17 G HN 1.275 nan 8.290 nan 0.000 0.562 18 S N -1.308 114.448 115.700 0.094 0.000 2.607 18 S HA 1.079 5.549 4.470 -0.000 0.000 0.273 18 S C 0.431 175.051 174.600 0.034 0.000 1.148 18 S CA 0.618 58.855 58.200 0.061 0.000 0.833 18 S CB 1.706 64.924 63.200 0.031 0.000 1.130 18 S HN 3.169 nan 8.310 nan 0.000 0.470 19 G N 1.050 109.861 108.800 0.017 0.000 2.352 19 G HA2 0.047 4.007 3.960 -0.000 0.000 0.324 19 G HA3 0.047 4.007 3.960 -0.000 0.000 0.324 19 G C -1.471 173.449 174.900 0.034 0.000 1.249 19 G CA -1.002 44.085 45.100 -0.022 0.000 1.053 19 G HN 0.846 nan 8.290 nan 0.000 0.492 20 K N 1.936 122.364 120.400 0.046 0.000 2.451 20 K HA 0.302 4.622 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 -0.552 55.810 56.287 0.126 0.000 1.008 20 K CB 0.808 33.414 32.500 0.176 0.000 0.917 20 K HN 0.311 nan 8.250 nan 0.000 0.478 21 P HA 0.124 nan 4.420 nan 0.000 0.284 21 P C -0.841 176.467 177.300 0.014 0.000 1.253 21 P CA -0.421 62.721 63.100 0.070 0.000 0.800 21 P CB 1.045 32.756 31.700 0.019 0.000 0.961 22 V N 4.773 124.672 119.914 -0.026 0.000 2.407 22 V HA 0.339 4.459 4.120 -0.000 0.000 0.291 22 V C 0.144 176.031 176.094 -0.346 0.000 1.018 22 V CA -0.651 61.513 62.300 -0.226 0.000 0.842 22 V CB 1.613 33.277 31.823 -0.265 0.000 0.996 22 V HN 0.468 nan 8.190 nan 0.000 0.426 23 L N 5.468 126.439 121.223 -0.420 0.000 2.296 23 L HA 0.684 5.024 4.340 -0.000 0.000 0.286 23 L C -1.261 175.296 176.870 -0.522 0.000 1.023 23 L CA -0.238 54.412 54.840 -0.316 0.000 0.812 23 L CB 1.077 43.027 42.059 -0.181 0.000 1.223 23 L HN 0.490 nan 8.230 nan 0.000 0.421 24 F N 2.971 122.705 119.950 -0.360 0.000 2.443 24 F HA 0.417 4.944 4.527 0.000 0.000 0.335 24 F C 0.450 175.986 175.800 -0.440 0.000 1.104 24 F CA -0.336 57.199 58.000 -0.774 0.000 1.013 24 F CB 2.062 40.081 39.000 -1.635 0.000 1.136 24 F HN 0.345 nan 8.300 nan 0.000 0.470 25 S N 2.629 118.288 115.700 -0.068 0.000 2.640 25 S HA 0.374 4.844 4.470 -0.000 0.000 0.320 25 S C -0.667 174.141 174.600 0.348 0.000 1.097 25 S CA -0.784 57.425 58.200 0.016 0.000 1.092 25 S CB -0.253 63.025 63.200 0.131 0.000 0.988 25 S HN 0.714 nan 8.310 nan 0.000 0.470 26 H N 2.613 121.862 119.070 0.298 0.000 2.597 26 H HA 0.714 5.270 4.556 -0.000 0.000 0.370 26 H C 0.938 176.344 175.328 0.130 0.000 1.281 26 H CA -0.035 56.170 56.048 0.262 0.000 1.422 26 H CB -0.018 29.724 29.762 -0.033 0.000 1.524 26 H HN 0.586 nan 8.280 nan 0.000 0.607 27 G N -1.001 108.027 108.800 0.380 0.000 2.525 27 G HA2 0.143 4.103 3.960 -0.000 0.000 0.287 27 G HA3 0.143 4.103 3.960 -0.000 0.000 0.287 27 G C -1.161 173.909 174.900 0.282 0.000 1.350 27 G CA -1.035 44.252 45.100 0.312 0.000 1.039 27 G HN 0.750 nan 8.290 nan 0.000 0.513 28 W N -0.097 121.243 121.300 0.067 0.000 2.210 28 W HA 0.377 5.037 4.660 0.000 0.000 0.330 28 W C 1.019 177.567 176.519 0.048 0.000 1.334 28 W CA 0.256 57.616 57.345 0.025 0.000 1.227 28 W CB -0.064 29.507 29.460 0.185 0.000 1.178 28 W HN 0.513 nan 8.180 nan 0.000 0.560 29 L N 1.944 123.013 121.223 -0.256 0.000 3.704 29 L HA -0.370 3.970 4.340 -0.000 0.000 0.396 29 L C 0.887 177.706 176.870 -0.085 0.000 0.713 29 L CA 0.874 55.582 54.840 -0.220 0.000 2.823 29 L CB -1.752 40.016 42.059 -0.486 0.000 0.891 29 L HN 0.457 nan 8.230 nan 0.000 0.687 30 L N 0.117 121.252 121.223 -0.146 0.000 2.855 30 L HA 0.551 4.891 4.340 -0.000 0.000 0.204 30 L C 0.362 176.907 176.870 -0.542 0.000 1.206 30 L CA 0.225 54.911 54.840 -0.256 0.000 0.942 30 L CB 0.211 42.132 42.059 -0.229 0.000 1.832 30 L HN 0.263 nan 8.230 nan 0.000 0.522 31 D N -2.286 117.698 120.400 -0.693 0.000 2.946 31 D HA 0.275 4.915 4.640 -0.000 0.000 0.337 31 D C 0.302 176.291 176.300 -0.519 0.000 1.332 31 D CA -0.054 53.396 54.000 -0.917 0.000 0.935 31 D CB 0.625 41.217 40.800 -0.347 0.000 1.440 31 D HN 0.408 nan 8.370 nan 0.000 0.540 32 A N -0.387 122.334 122.820 -0.166 0.000 2.076 32 A HA -0.148 4.172 4.320 -0.000 0.000 0.220 32 A C 1.329 178.903 177.584 -0.016 0.000 1.160 32 A CA 1.985 54.061 52.037 0.065 0.000 0.653 32 A CB -0.961 18.132 19.000 0.155 0.000 0.801 32 A HN 0.504 nan 8.150 nan 0.000 0.455 33 D N -0.078 120.259 120.400 -0.106 0.000 2.263 33 D HA -0.169 4.471 4.640 -0.000 0.000 0.208 33 D C 1.944 178.136 176.300 -0.179 0.000 0.971 33 D CA 1.552 55.481 54.000 -0.118 0.000 0.867 33 D CB -0.457 40.280 40.800 -0.105 0.000 0.929 33 D HN 0.800 nan 8.370 nan 0.000 0.492 34 M N -2.403 117.013 119.600 -0.307 0.000 2.446 34 M HA -0.068 4.412 4.480 -0.000 0.000 0.263 34 M C 1.073 177.061 176.300 -0.520 0.000 1.066 34 M CA 1.238 56.264 55.300 -0.458 0.000 1.087 34 M CB -0.433 31.760 32.600 -0.678 0.000 1.406 34 M HN -0.026 nan 8.290 nan 0.000 0.459 35 W N 1.905 123.063 121.300 -0.237 0.000 3.278 35 W HA 0.167 4.827 4.660 -0.000 0.000 0.308 35 W C 2.023 178.340 176.519 -0.337 0.000 1.253 35 W CA 0.023 57.136 57.345 -0.387 0.000 1.759 35 W CB 0.013 29.087 29.460 -0.643 0.000 1.093 35 W HN 0.432 nan 8.180 nan 0.000 0.648 36 E N 0.055 120.206 120.200 -0.081 0.000 2.097 36 E HA -0.298 4.052 4.350 -0.000 0.000 0.196 36 E C 1.183 177.741 176.600 -0.069 0.000 1.000 36 E CA 1.601 57.933 56.400 -0.114 0.000 0.804 36 E CB -1.053 28.517 29.700 -0.216 0.000 0.740 36 E HN 0.374 nan 8.360 nan 0.000 0.454 37 Y N 1.212 121.549 120.300 0.062 0.000 2.263 37 Y HA -0.087 4.463 4.550 -0.000 0.000 0.292 37 Y C 2.567 178.543 175.900 0.127 0.000 1.130 37 Y CA 1.346 59.502 58.100 0.092 0.000 1.179 37 Y CB -0.239 38.242 38.460 0.036 0.000 0.998 37 Y HN 0.024 nan 8.280 nan 0.000 0.532 38 Q N -0.358 119.563 119.800 0.202 0.000 2.119 38 Q HA -0.141 4.199 4.340 -0.000 0.000 0.201 38 Q C 2.236 178.345 176.000 0.181 0.000 0.972 38 Q CA 1.566 57.466 55.803 0.161 0.000 0.847 38 Q CB -0.343 28.436 28.738 0.068 0.000 0.903 38 Q HN 0.514 nan 8.270 nan 0.000 0.433 39 M N -0.095 119.535 119.600 0.050 0.000 2.086 39 M HA -0.167 4.313 4.480 -0.000 0.000 0.261 39 M C 2.126 178.664 176.300 0.395 0.000 1.067 39 M CA 1.350 56.762 55.300 0.187 0.000 1.116 39 M CB -0.259 32.359 32.600 0.029 0.000 1.348 39 M HN 0.173 nan 8.290 nan 0.000 0.407 40 E N 0.141 120.578 120.200 0.394 0.000 2.077 40 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 40 E C 1.876 178.636 176.600 0.268 0.000 0.989 40 E CA 1.468 58.050 56.400 0.303 0.000 0.800 40 E CB -0.293 29.532 29.700 0.209 0.000 0.746 40 E HN 0.560 nan 8.360 nan 0.000 0.452 41 Y N 1.063 121.478 120.300 0.192 0.000 2.128 41 Y HA -0.199 4.351 4.550 -0.000 0.000 0.284 41 Y C 2.319 178.335 175.900 0.194 0.000 1.154 41 Y CA 1.926 60.131 58.100 0.176 0.000 1.149 41 Y CB -0.254 38.310 38.460 0.175 0.000 0.976 41 Y HN -0.010 nan 8.280 nan 0.000 0.505 42 L N -1.417 120.039 121.223 0.388 0.000 2.131 42 L HA -0.155 4.185 4.340 -0.000 0.000 0.206 42 L C 2.437 179.501 176.870 0.323 0.000 1.087 42 L CA 1.250 56.297 54.840 0.345 0.000 0.767 42 L CB -0.598 41.669 42.059 0.347 0.000 0.917 42 L HN 0.062 nan 8.230 nan 0.000 0.441 43 S N -0.327 115.550 115.700 0.296 0.000 2.453 43 S HA -0.101 4.369 4.470 -0.000 0.000 0.231 43 S C 1.984 176.664 174.600 0.133 0.000 1.005 43 S CA 1.241 59.590 58.200 0.248 0.000 0.949 43 S CB -0.108 63.271 63.200 0.299 0.000 0.774 43 S HN 0.566 nan 8.310 nan 0.000 0.510 44 S N 0.725 116.477 115.700 0.087 0.000 2.603 44 S HA 0.196 4.666 4.470 -0.000 0.000 0.220 44 S C 0.963 175.554 174.600 -0.015 0.000 0.967 44 S CA -0.125 58.082 58.200 0.012 0.000 0.920 44 S CB -0.022 63.168 63.200 -0.016 0.000 0.773 44 S HN 0.337 nan 8.310 nan 0.000 0.529 45 R N 0.227 120.743 120.500 0.026 0.000 2.690 45 R HA 0.385 4.725 4.340 -0.000 0.000 0.419 45 R C 0.835 177.150 176.300 0.025 0.000 1.090 45 R CA 0.243 56.356 56.100 0.021 0.000 1.064 45 R CB 0.681 30.980 30.300 -0.001 0.000 1.391 45 R HN 0.434 nan 8.270 nan 0.000 0.586 46 G N 0.138 108.920 108.800 -0.030 0.000 2.144 46 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 46 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 46 G C -0.442 174.242 174.900 -0.359 0.000 0.988 46 G CA -0.308 44.670 45.100 -0.203 0.000 0.659 46 G HN 0.260 nan 8.290 nan 0.000 0.522 47 Y N -0.528 119.813 120.300 0.069 0.000 2.509 47 Y HA 0.722 5.272 4.550 -0.000 0.000 0.341 47 Y C 0.674 176.641 175.900 0.112 0.000 1.038 47 Y CA -1.145 57.006 58.100 0.086 0.000 1.089 47 Y CB 1.258 39.783 38.460 0.108 0.000 1.241 47 Y HN 0.159 nan 8.280 nan 0.000 0.468 48 R N 1.481 122.142 120.500 0.267 0.000 2.265 48 R HA 0.458 4.798 4.340 -0.000 0.000 0.319 48 R C -1.036 175.404 176.300 0.234 0.000 1.006 48 R CA -0.329 55.902 56.100 0.219 0.000 0.880 48 R CB 0.588 30.977 30.300 0.148 0.000 1.077 48 R HN 0.858 nan 8.270 nan 0.000 0.454 49 T N 2.173 116.889 114.554 0.271 0.000 2.829 49 T HA 0.597 4.947 4.350 -0.000 0.000 0.280 49 T C -0.220 174.590 174.700 0.184 0.000 0.999 49 T CA -0.796 61.467 62.100 0.272 0.000 0.983 49 T CB 1.259 70.353 68.868 0.377 0.000 0.968 49 T HN 0.382 nan 8.240 nan 0.000 0.446 50 I N 1.832 122.499 120.570 0.161 0.000 2.582 50 I HA 0.757 4.927 4.170 -0.000 0.000 0.292 50 I C -0.251 175.962 176.117 0.160 0.000 1.066 50 I CA -0.891 60.484 61.300 0.124 0.000 1.053 50 I CB 2.171 40.220 38.000 0.082 0.000 1.241 50 I HN 1.071 nan 8.210 nan 0.000 0.421 51 A N 5.378 128.284 122.820 0.143 0.000 2.459 51 A HA 0.854 5.174 4.320 -0.000 0.000 0.296 51 A C -1.144 176.612 177.584 0.286 0.000 1.039 51 A CA -0.505 51.629 52.037 0.161 0.000 0.698 51 A CB 0.924 19.957 19.000 0.056 0.000 1.261 51 A HN 0.598 nan 8.150 nan 0.000 0.405 52 F N 0.024 120.128 119.950 0.256 0.000 2.523 52 F HA 0.816 5.343 4.527 -0.000 0.000 0.329 52 F C -0.749 175.292 175.800 0.403 0.000 1.061 52 F CA -1.333 56.862 58.000 0.324 0.000 0.967 52 F CB 1.041 40.202 39.000 0.269 0.000 1.218 52 F HN 0.324 nan 8.300 nan 0.000 0.480 53 D N 1.916 122.626 120.400 0.517 0.000 2.313 53 D HA 0.199 4.839 4.640 -0.000 0.000 0.239 53 D C -0.036 176.630 176.300 0.609 0.000 1.142 53 D CA -0.261 54.006 54.000 0.444 0.000 0.847 53 D CB 1.172 42.182 40.800 0.350 0.000 1.082 53 D HN 0.618 nan 8.370 nan 0.000 0.480 54 R N 2.101 122.978 120.500 0.628 0.000 2.698 54 R HA -0.013 4.327 4.340 -0.000 0.000 0.266 54 R C 0.386 176.964 176.300 0.463 0.000 1.026 54 R CA -0.495 55.881 56.100 0.460 0.000 1.102 54 R CB 0.617 30.890 30.300 -0.046 0.000 0.978 54 R HN 0.471 nan 8.270 nan 0.000 0.436 55 R N 2.530 123.248 120.500 0.363 0.000 2.523 55 R HA 0.044 4.384 4.340 -0.000 0.000 0.281 55 R C 0.637 177.150 176.300 0.355 0.000 0.969 55 R CA 0.595 56.880 56.100 0.309 0.000 1.093 55 R CB 0.018 30.491 30.300 0.288 0.000 0.917 55 R HN 0.896 nan 8.270 nan 0.000 0.408 56 G N 1.406 110.317 108.800 0.184 0.000 2.176 56 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.253 56 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.253 56 G C -0.374 174.315 174.900 -0.352 0.000 0.979 56 G CA 0.104 45.170 45.100 -0.056 0.000 0.641 56 G HN 0.554 nan 8.290 nan 0.000 0.530 57 F N -0.303 119.702 119.950 0.090 0.000 2.593 57 F HA 0.637 5.164 4.527 0.000 0.000 0.320 57 F C 1.392 177.198 175.800 0.009 0.000 1.060 57 F CA 0.359 58.389 58.000 0.050 0.000 0.940 57 F CB 1.438 40.503 39.000 0.108 0.000 1.268 57 F HN 0.777 nan 8.300 nan 0.000 0.475 58 G N 1.961 110.829 108.800 0.113 0.000 2.660 58 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.321 58 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.321 58 G C 0.880 175.753 174.900 -0.046 0.000 1.246 58 G CA 0.782 45.876 45.100 -0.010 0.000 1.000 58 G HN 0.698 nan 8.290 nan 0.000 0.550 59 R N 0.764 121.209 120.500 -0.092 0.000 2.334 59 R HA 0.427 4.767 4.340 -0.000 0.000 0.216 59 R C 1.026 177.329 176.300 0.005 0.000 0.905 59 R CA 0.460 56.469 56.100 -0.151 0.000 1.064 59 R CB 0.354 30.342 30.300 -0.520 0.000 1.046 59 R HN 0.302 nan 8.270 nan 0.000 0.508 60 S N 0.588 116.345 115.700 0.095 0.000 2.632 60 S HA 0.104 4.574 4.470 -0.000 0.000 0.267 60 S C -0.073 174.567 174.600 0.067 0.000 1.276 60 S CA -0.681 57.594 58.200 0.125 0.000 0.998 60 S CB 0.863 64.180 63.200 0.194 0.000 0.953 60 S HN 0.063 nan 8.310 nan 0.000 0.547 61 D N 1.459 121.890 120.400 0.052 0.000 2.362 61 D HA 0.122 4.762 4.640 -0.000 0.000 0.238 61 D C -0.026 176.301 176.300 0.044 0.000 1.212 61 D CA 0.405 54.426 54.000 0.036 0.000 0.902 61 D CB 0.300 41.116 40.800 0.028 0.000 1.180 61 D HN 0.396 nan 8.370 nan 0.000 0.445 62 Q N 1.134 120.955 119.800 0.035 0.000 2.788 62 Q HA 0.294 4.634 4.340 -0.000 0.000 0.261 62 Q C -2.110 173.934 176.000 0.073 0.000 1.029 62 Q CA -1.517 54.306 55.803 0.033 0.000 0.848 62 Q CB 1.464 30.203 28.738 0.002 0.000 1.185 62 Q HN 0.246 nan 8.270 nan 0.000 0.482 63 P HA -0.065 nan 4.420 nan 0.000 0.275 63 P C 0.088 177.483 177.300 0.158 0.000 1.228 63 P CA -0.416 62.757 63.100 0.122 0.000 0.786 63 P CB 1.257 33.018 31.700 0.102 0.000 0.927 64 W N 3.148 124.454 121.300 0.011 0.000 2.418 64 W HA -0.070 4.590 4.660 0.000 0.000 0.292 64 W C -0.007 176.518 176.519 0.010 0.000 1.213 64 W CA 1.460 58.808 57.345 0.006 0.000 1.283 64 W CB 0.156 29.616 29.460 -0.001 0.000 1.119 64 W HN 0.394 nan 8.180 nan 0.000 0.542 65 T N -3.294 111.305 114.554 0.075 0.000 2.952 65 T HA 0.543 4.893 4.350 -0.000 0.000 0.286 65 T C 0.878 175.560 174.700 -0.030 0.000 1.024 65 T CA 0.285 62.369 62.100 -0.026 0.000 1.029 65 T CB 1.525 70.436 68.868 0.070 0.000 1.094 65 T HN 0.415 nan 8.240 nan 0.000 0.515 66 G N 1.307 110.062 108.800 -0.075 0.000 2.143 66 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.249 66 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.249 66 G C 0.131 174.930 174.900 -0.168 0.000 0.981 66 G CA -0.208 44.839 45.100 -0.089 0.000 0.665 66 G HN 0.837 nan 8.290 nan 0.000 0.528 67 N N 1.971 120.573 118.700 -0.164 0.000 3.254 67 N HA 0.372 5.112 4.740 -0.000 0.000 0.308 67 N C -0.180 175.037 175.510 -0.487 0.000 1.281 67 N CA 1.081 54.042 53.050 -0.147 0.000 1.212 67 N CB 0.300 38.807 38.487 0.032 0.000 1.478 67 N HN 0.868 nan 8.380 nan 0.000 0.548 68 D N -2.693 117.104 120.400 -1.006 0.000 2.583 68 D HA 0.152 4.792 4.640 -0.000 0.000 0.248 68 D C 0.361 176.004 176.300 -1.094 0.000 1.209 68 D CA -0.751 52.758 54.000 -0.818 0.000 0.848 68 D CB 0.355 40.937 40.800 -0.363 0.000 1.431 68 D HN -0.163 nan 8.370 nan 0.000 0.436 69 Y N 0.162 120.233 120.300 -0.382 0.000 2.293 69 Y HA -0.084 4.466 4.550 0.000 0.000 0.291 69 Y C 1.558 177.472 175.900 0.023 0.000 1.137 69 Y CA 1.358 59.454 58.100 -0.008 0.000 1.202 69 Y CB -0.200 38.403 38.460 0.237 0.000 0.990 69 Y HN 0.450 nan 8.280 nan 0.000 0.537 70 D N -1.006 119.441 120.400 0.077 0.000 2.097 70 D HA -0.148 4.492 4.640 -0.000 0.000 0.195 70 D C 2.124 178.468 176.300 0.072 0.000 0.989 70 D CA 1.965 56.012 54.000 0.078 0.000 0.827 70 D CB -0.496 40.312 40.800 0.014 0.000 0.966 70 D HN 0.255 nan 8.370 nan 0.000 0.456 71 T N 0.637 115.158 114.554 -0.056 0.000 2.777 71 T HA -0.098 4.252 4.350 -0.000 0.000 0.266 71 T C 1.699 176.478 174.700 0.133 0.000 1.040 71 T CA 0.551 62.644 62.100 -0.011 0.000 1.141 71 T CB -0.331 68.474 68.868 -0.105 0.000 0.868 71 T HN 0.027 nan 8.240 nan 0.000 0.444 72 F N 2.080 122.092 119.950 0.103 0.000 2.126 72 F HA 0.003 4.530 4.527 -0.000 0.000 0.299 72 F C 2.715 178.596 175.800 0.134 0.000 1.096 72 F CA 0.246 58.311 58.000 0.109 0.000 1.255 72 F CB -1.506 37.545 39.000 0.085 0.000 0.997 72 F HN 0.168 nan 8.300 nan 0.000 0.479 73 A N -0.055 123.001 122.820 0.392 0.000 1.898 73 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 73 A C 1.957 179.710 177.584 0.281 0.000 1.181 73 A CA 1.921 54.172 52.037 0.358 0.000 0.620 73 A CB -0.802 18.439 19.000 0.402 0.000 0.819 73 A HN 0.266 nan 8.150 nan 0.000 0.442 74 D N 0.148 120.711 120.400 0.272 0.000 2.178 74 D HA -0.082 4.558 4.640 -0.000 0.000 0.202 74 D C 1.242 177.596 176.300 0.090 0.000 0.974 74 D CA 1.065 55.201 54.000 0.227 0.000 0.841 74 D CB -0.339 40.603 40.800 0.236 0.000 0.953 74 D HN 0.357 nan 8.370 nan 0.000 0.478 75 D N 0.348 120.812 120.400 0.107 0.000 2.097 75 D HA -0.093 4.547 4.640 -0.000 0.000 0.195 75 D C 2.252 178.483 176.300 -0.116 0.000 0.989 75 D CA 0.486 54.534 54.000 0.079 0.000 0.827 75 D CB -0.229 40.631 40.800 0.100 0.000 0.966 75 D HN 0.256 nan 8.370 nan 0.000 0.456 76 I N 1.004 121.428 120.570 -0.242 0.000 2.226 76 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 76 I C 2.435 178.231 176.117 -0.536 0.000 1.100 76 I CA 0.951 61.964 61.300 -0.479 0.000 1.374 76 I CB -0.213 37.541 38.000 -0.409 0.000 1.057 76 I HN -0.068 nan 8.210 nan 0.000 0.413 77 A N 0.306 122.885 122.820 -0.402 0.000 1.908 77 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 77 A C 2.257 179.649 177.584 -0.320 0.000 1.181 77 A CA 1.650 53.456 52.037 -0.386 0.000 0.627 77 A CB -0.627 17.989 19.000 -0.639 0.000 0.818 77 A HN 0.488 nan 8.150 nan 0.000 0.445 78 Q N -1.254 118.383 119.800 -0.273 0.000 2.119 78 Q HA -0.134 4.206 4.340 -0.000 0.000 0.201 78 Q C 2.089 177.668 176.000 -0.702 0.000 0.972 78 Q CA 1.296 56.908 55.803 -0.319 0.000 0.847 78 Q CB -0.325 28.355 28.738 -0.097 0.000 0.903 78 Q HN 0.588 nan 8.270 nan 0.000 0.433 79 L N 0.905 121.585 121.223 -0.904 0.000 2.017 79 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 79 L C 2.011 178.512 176.870 -0.615 0.000 1.073 79 L CA 1.562 55.762 54.840 -1.067 0.000 0.745 79 L CB -0.464 41.100 42.059 -0.825 0.000 0.894 79 L HN 0.152 nan 8.230 nan 0.000 0.432 80 I N -0.447 119.831 120.570 -0.486 0.000 2.208 80 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 80 I C 2.318 178.290 176.117 -0.241 0.000 1.097 80 I CA 1.646 62.742 61.300 -0.341 0.000 1.363 80 I CB -0.289 37.501 38.000 -0.351 0.000 1.051 80 I HN 0.381 nan 8.210 nan 0.000 0.413 81 E N -0.685 119.380 120.200 -0.226 0.000 2.158 81 E HA -0.238 4.112 4.350 -0.000 0.000 0.191 81 E C 1.968 178.486 176.600 -0.135 0.000 0.982 81 E CA 0.702 57.017 56.400 -0.141 0.000 0.823 81 E CB -0.124 29.518 29.700 -0.096 0.000 0.766 81 E HN 0.495 nan 8.360 nan 0.000 0.468 82 H N 0.684 119.564 119.070 -0.316 0.000 2.352 82 H HA -0.050 4.506 4.556 -0.000 0.000 0.299 82 H C 1.559 176.772 175.328 -0.191 0.000 1.097 82 H CA 1.434 57.314 56.048 -0.281 0.000 1.311 82 H CB 0.068 29.535 29.762 -0.492 0.000 1.377 82 H HN 0.068 nan 8.280 nan 0.000 0.504 83 L N -0.550 120.504 121.223 -0.283 0.000 2.585 83 L HA 0.076 4.416 4.340 -0.000 0.000 0.226 83 L C 0.473 177.248 176.870 -0.158 0.000 1.113 83 L CA 0.491 55.187 54.840 -0.241 0.000 0.876 83 L CB 0.171 42.123 42.059 -0.178 0.000 1.072 83 L HN 0.272 nan 8.230 nan 0.000 0.468 84 D N 1.528 121.841 120.400 -0.144 0.000 2.689 84 D HA -0.194 4.446 4.640 -0.000 0.000 0.237 84 D C -0.095 176.161 176.300 -0.073 0.000 1.148 84 D CA 0.534 54.478 54.000 -0.093 0.000 0.656 84 D CB -0.946 39.808 40.800 -0.076 0.000 1.050 84 D HN 0.152 nan 8.370 nan 0.000 0.426 85 L N 0.079 121.250 121.223 -0.087 0.000 2.426 85 L HA 0.280 4.620 4.340 -0.000 0.000 0.271 85 L C 1.177 178.025 176.870 -0.038 0.000 1.169 85 L CA 0.306 55.106 54.840 -0.065 0.000 0.836 85 L CB 0.716 42.720 42.059 -0.092 0.000 1.112 85 L HN -0.037 nan 8.230 nan 0.000 0.465 86 K N 1.465 121.853 120.400 -0.020 0.000 2.477 86 K HA 0.333 4.653 4.320 -0.000 0.000 0.255 86 K C -0.612 175.990 176.600 0.003 0.000 0.952 86 K CA -0.897 55.387 56.287 -0.005 0.000 0.826 86 K CB 1.991 34.490 32.500 -0.003 0.000 1.331 86 K HN 0.476 nan 8.250 nan 0.000 0.437 87 E N -0.123 120.084 120.200 0.011 0.000 2.360 87 E HA -0.183 4.167 4.350 -0.000 0.000 0.238 87 E C -0.744 175.864 176.600 0.014 0.000 1.186 87 E CA 0.132 56.541 56.400 0.015 0.000 0.719 87 E CB -1.361 28.348 29.700 0.016 0.000 1.236 87 E HN 0.185 nan 8.360 nan 0.000 0.386 88 V N 0.964 120.881 119.914 0.004 0.000 2.614 88 V HA 0.109 4.229 4.120 -0.000 0.000 0.291 88 V C 0.898 176.980 176.094 -0.019 0.000 1.049 88 V CA 0.224 62.511 62.300 -0.021 0.000 1.038 88 V CB 1.639 33.430 31.823 -0.053 0.000 0.980 88 V HN 0.122 nan 8.190 nan 0.000 0.481 89 T N 6.867 121.391 114.554 -0.049 0.000 2.743 89 T HA 0.511 4.861 4.350 -0.000 0.000 0.292 89 T C -0.150 174.458 174.700 -0.153 0.000 0.972 89 T CA -0.223 61.851 62.100 -0.044 0.000 0.967 89 T CB 0.264 69.122 68.868 -0.017 0.000 0.926 89 T HN 0.359 nan 8.240 nan 0.000 0.459 90 L N 3.877 125.035 121.223 -0.109 0.000 2.305 90 L HA 0.578 4.918 4.340 -0.000 0.000 0.281 90 L C -0.334 176.401 176.870 -0.224 0.000 1.085 90 L CA -0.784 53.955 54.840 -0.168 0.000 0.813 90 L CB 0.986 43.010 42.059 -0.058 0.000 1.157 90 L HN 0.304 nan 8.230 nan 0.000 0.436 91 V N 2.243 121.935 119.914 -0.371 0.000 2.483 91 V HA 0.678 4.798 4.120 -0.000 0.000 0.297 91 V C 0.287 176.263 176.094 -0.197 0.000 1.027 91 V CA -0.501 61.585 62.300 -0.357 0.000 0.855 91 V CB 1.625 33.045 31.823 -0.671 0.000 0.995 91 V HN 0.869 nan 8.190 nan 0.000 0.424 92 G N 3.144 111.948 108.800 0.007 0.000 2.566 92 G HA2 0.678 4.638 3.960 -0.000 0.000 0.311 92 G HA3 0.678 4.638 3.960 -0.000 0.000 0.311 92 G C -1.678 173.410 174.900 0.313 0.000 1.322 92 G CA -0.519 44.679 45.100 0.163 0.000 0.969 92 G HN 0.485 nan 8.290 nan 0.000 0.490 93 F N 3.117 123.244 119.950 0.295 0.000 2.469 93 F HA 0.635 5.162 4.527 -0.000 0.000 0.332 93 F C 0.913 176.729 175.800 0.025 0.000 1.103 93 F CA 0.492 58.556 58.000 0.107 0.000 0.979 93 F CB 2.005 40.999 39.000 -0.009 0.000 1.137 93 F HN 0.879 nan 8.300 nan 0.000 0.463 94 S N 4.685 119.817 115.700 -0.946 0.000 4.114 94 S HA -0.390 4.080 4.470 -0.000 0.000 0.618 94 S C 1.514 175.940 174.600 -0.290 0.000 1.937 94 S CA 2.177 59.956 58.200 -0.701 0.000 4.228 94 S CB -1.500 61.243 63.200 -0.761 0.000 0.216 94 S HN 1.118 nan 8.310 nan 0.000 0.528 95 M N 1.194 120.706 119.600 -0.146 0.000 2.446 95 M HA 0.209 4.689 4.480 -0.000 0.000 0.263 95 M C 1.806 178.196 176.300 0.148 0.000 1.066 95 M CA 2.213 57.563 55.300 0.082 0.000 1.087 95 M CB -0.917 31.827 32.600 0.240 0.000 1.406 95 M HN 0.508 nan 8.290 nan 0.000 0.459 96 G N 0.368 109.196 108.800 0.046 0.000 2.534 96 G HA2 0.081 4.041 3.960 -0.000 0.000 0.217 96 G HA3 0.081 4.041 3.960 -0.000 0.000 0.217 96 G C 1.410 176.351 174.900 0.070 0.000 1.128 96 G CA 0.472 45.618 45.100 0.076 0.000 0.784 96 G HN 0.626 nan 8.290 nan 0.000 0.542 97 G N 0.843 109.629 108.800 -0.025 0.000 2.422 97 G HA2 0.070 4.030 3.960 -0.000 0.000 0.218 97 G HA3 0.070 4.030 3.960 -0.000 0.000 0.218 97 G C 1.661 176.415 174.900 -0.243 0.000 1.140 97 G CA 1.210 46.245 45.100 -0.109 0.000 0.775 97 G HN 0.480 nan 8.290 nan 0.000 0.545 98 G N 1.531 110.135 108.800 -0.326 0.000 2.404 98 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.215 98 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.215 98 G C 1.477 176.321 174.900 -0.093 0.000 1.174 98 G CA 1.499 46.111 45.100 -0.814 0.000 0.780 98 G HN 0.531 nan 8.290 nan 0.000 0.537 99 D N 1.021 121.662 120.400 0.401 0.000 2.234 99 D HA -0.109 4.531 4.640 -0.000 0.000 0.205 99 D C 2.580 179.066 176.300 0.310 0.000 0.962 99 D CA 1.348 55.650 54.000 0.504 0.000 0.855 99 D CB -0.865 40.260 40.800 0.542 0.000 0.951 99 D HN 0.430 nan 8.370 nan 0.000 0.500 100 V N -1.141 118.887 119.914 0.189 0.000 2.453 100 V HA 0.052 4.172 4.120 -0.000 0.000 0.247 100 V C 2.546 178.746 176.094 0.175 0.000 1.048 100 V CA 1.320 63.720 62.300 0.166 0.000 1.049 100 V CB -1.171 30.697 31.823 0.076 0.000 0.672 100 V HN 0.245 nan 8.190 nan 0.000 0.457 101 A N 1.032 123.891 122.820 0.065 0.000 1.877 101 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 101 A C 2.380 180.043 177.584 0.133 0.000 1.186 101 A CA 2.145 54.206 52.037 0.040 0.000 0.620 101 A CB -0.667 18.269 19.000 -0.107 0.000 0.822 101 A HN 0.525 nan 8.150 nan 0.000 0.443 102 R N -1.302 119.327 120.500 0.215 0.000 2.148 102 R HA -0.133 4.207 4.340 -0.000 0.000 0.227 102 R C 1.811 178.268 176.300 0.262 0.000 1.103 102 R CA 1.703 57.968 56.100 0.274 0.000 0.983 102 R CB -1.044 29.494 30.300 0.397 0.000 0.874 102 R HN 0.650 nan 8.270 nan 0.000 0.451 103 Y N 0.202 120.613 120.300 0.186 0.000 2.145 103 Y HA -0.127 4.423 4.550 -0.000 0.000 0.286 103 Y C 1.714 177.726 175.900 0.186 0.000 1.145 103 Y CA 1.909 60.124 58.100 0.192 0.000 1.148 103 Y CB -0.296 38.212 38.460 0.081 0.000 0.981 103 Y HN 0.050 nan 8.280 nan 0.000 0.507 104 I N 0.347 120.857 120.570 -0.101 0.000 2.226 104 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 104 I C 2.705 178.742 176.117 -0.133 0.000 1.100 104 I CA 1.220 62.401 61.300 -0.198 0.000 1.374 104 I CB -0.789 37.202 38.000 -0.015 0.000 1.057 104 I HN 0.358 nan 8.210 nan 0.000 0.413 105 A N 0.750 123.549 122.820 -0.035 0.000 1.940 105 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 105 A C 2.386 179.927 177.584 -0.072 0.000 1.176 105 A CA 1.645 53.666 52.037 -0.027 0.000 0.631 105 A CB -0.484 18.532 19.000 0.027 0.000 0.814 105 A HN 0.349 nan 8.150 nan 0.000 0.446 106 R N -2.250 118.201 120.500 -0.081 0.000 2.173 106 R HA 0.098 4.438 4.340 -0.000 0.000 0.208 106 R C 1.245 177.297 176.300 -0.413 0.000 1.035 106 R CA 1.007 56.987 56.100 -0.200 0.000 1.004 106 R CB -0.012 30.201 30.300 -0.144 0.000 0.917 106 R HN 0.662 nan 8.270 nan 0.000 0.462 107 H N -1.106 117.798 119.070 -0.275 0.000 3.170 107 H HA 0.254 4.810 4.556 -0.000 0.000 0.264 107 H C 0.751 175.908 175.328 -0.284 0.000 1.113 107 H CA 0.566 56.436 56.048 -0.297 0.000 1.194 107 H CB 1.428 30.939 29.762 -0.418 0.000 1.553 107 H HN 0.305 nan 8.280 nan 0.000 0.538 108 G N 1.172 109.858 108.800 -0.190 0.000 2.796 108 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.571 108 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.571 108 G C 0.500 175.316 174.900 -0.140 0.000 1.370 108 G CA 0.031 45.053 45.100 -0.129 0.000 0.856 108 G HN 0.353 nan 8.290 nan 0.000 0.538 109 S N -0.961 114.704 115.700 -0.057 0.000 2.601 109 S HA 0.597 5.067 4.470 -0.000 0.000 0.244 109 S C 2.001 176.611 174.600 0.017 0.000 1.001 109 S CA 0.906 59.100 58.200 -0.010 0.000 0.984 109 S CB 0.892 64.095 63.200 0.005 0.000 0.842 109 S HN 2.161 nan 8.310 nan 0.000 0.474 110 A N 2.891 125.717 122.820 0.011 0.000 1.940 110 A HA -0.052 4.268 4.320 -0.000 0.000 0.219 110 A C 2.227 179.831 177.584 0.033 0.000 1.176 110 A CA 1.116 53.164 52.037 0.019 0.000 0.631 110 A CB -0.411 18.598 19.000 0.015 0.000 0.814 110 A HN 0.579 nan 8.150 nan 0.000 0.446 111 R N -1.089 119.447 120.500 0.060 0.000 2.317 111 R HA 0.223 4.563 4.340 -0.000 0.000 0.208 111 R C -0.724 175.615 176.300 0.064 0.000 0.914 111 R CA -0.092 56.044 56.100 0.061 0.000 1.060 111 R CB 0.354 30.701 30.300 0.078 0.000 1.015 111 R HN 0.304 nan 8.270 nan 0.000 0.498 112 V N 0.400 120.358 119.914 0.074 0.000 2.435 112 V HA 0.318 4.438 4.120 -0.000 0.000 0.290 112 V C 0.597 176.719 176.094 0.047 0.000 1.030 112 V CA -0.240 62.104 62.300 0.074 0.000 0.881 112 V CB 1.544 33.434 31.823 0.111 0.000 0.983 112 V HN 0.164 nan 8.190 nan 0.000 0.445 113 A N 3.405 126.247 122.820 0.037 0.000 2.140 113 A HA 0.745 5.065 4.320 -0.000 0.000 0.209 113 A C 0.945 178.550 177.584 0.036 0.000 1.181 113 A CA 0.752 52.802 52.037 0.022 0.000 0.824 113 A CB 0.276 19.280 19.000 0.007 0.000 0.879 113 A HN 1.203 nan 8.150 nan 0.000 0.480 114 G N -1.519 107.330 108.800 0.082 0.000 2.523 114 G HA2 0.507 4.467 3.960 -0.000 0.000 0.291 114 G HA3 0.507 4.467 3.960 -0.000 0.000 0.291 114 G C -2.149 172.859 174.900 0.180 0.000 1.450 114 G CA -0.349 44.864 45.100 0.188 0.000 0.790 114 G HN 0.708 nan 8.290 nan 0.000 0.496 115 L N 0.245 121.585 121.223 0.195 0.000 2.431 115 L HA 0.847 5.187 4.340 -0.000 0.000 0.266 115 L C -1.141 175.656 176.870 -0.122 0.000 0.978 115 L CA -0.772 54.088 54.840 0.033 0.000 0.822 115 L CB 2.319 44.395 42.059 0.029 0.000 1.310 115 L HN 0.507 nan 8.230 nan 0.000 0.409 116 V N 6.010 125.819 119.914 -0.175 0.000 2.531 116 V HA 0.505 4.625 4.120 -0.000 0.000 0.301 116 V C -0.535 175.491 176.094 -0.114 0.000 1.034 116 V CA -0.470 61.678 62.300 -0.253 0.000 0.865 116 V CB 1.726 33.368 31.823 -0.302 0.000 0.995 116 V HN 0.599 nan 8.190 nan 0.000 0.424 117 L N 6.186 127.360 121.223 -0.083 0.000 2.316 117 L HA 0.574 4.914 4.340 -0.000 0.000 0.280 117 L C -0.785 176.106 176.870 0.035 0.000 1.006 117 L CA -0.267 54.560 54.840 -0.022 0.000 0.836 117 L CB 1.355 43.392 42.059 -0.037 0.000 1.221 117 L HN 0.432 nan 8.230 nan 0.000 0.418 118 L N 3.474 124.757 121.223 0.100 0.000 2.280 118 L HA 0.462 4.802 4.340 -0.000 0.000 0.287 118 L C 1.169 178.063 176.870 0.040 0.000 1.023 118 L CA -0.582 54.382 54.840 0.207 0.000 0.819 118 L CB 1.489 43.743 42.059 0.325 0.000 1.212 118 L HN 0.856 nan 8.230 nan 0.000 0.420 119 G N 2.701 111.456 108.800 -0.075 0.000 2.422 119 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.301 119 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.301 119 G C 0.419 175.097 174.900 -0.371 0.000 0.981 119 G CA 0.467 45.220 45.100 -0.578 0.000 0.994 119 G HN 0.857 nan 8.290 nan 0.000 0.514 120 A N -0.945 121.787 122.820 -0.146 0.000 2.304 120 A HA 0.727 5.047 4.320 -0.000 0.000 0.271 120 A C 1.687 179.175 177.584 -0.159 0.000 1.091 120 A CA 0.269 52.205 52.037 -0.168 0.000 0.812 120 A CB 1.006 19.932 19.000 -0.123 0.000 1.056 120 A HN 1.541 nan 8.150 nan 0.000 0.489 121 V N -0.502 119.247 119.914 -0.273 0.000 3.217 121 V HA 0.020 4.140 4.120 -0.000 0.000 0.264 121 V C 1.024 177.035 176.094 -0.139 0.000 1.135 121 V CA 1.162 63.274 62.300 -0.313 0.000 1.142 121 V CB -2.156 29.511 31.823 -0.259 0.000 0.754 121 V HN 0.903 nan 8.190 nan 0.000 0.484 122 T N -0.470 113.964 114.554 -0.199 0.000 2.932 122 T HA 0.261 4.611 4.350 -0.000 0.000 0.312 122 T C -1.195 173.477 174.700 -0.046 0.000 1.071 122 T CA -0.558 61.454 62.100 -0.147 0.000 1.128 122 T CB 0.920 69.651 68.868 -0.228 0.000 0.984 122 T HN 0.357 nan 8.240 nan 0.000 0.549 123 P HA 0.219 nan 4.420 nan 0.000 0.239 123 P C 0.179 177.535 177.300 0.094 0.000 1.188 123 P CA 0.228 63.341 63.100 0.022 0.000 0.794 123 P CB -0.065 31.610 31.700 -0.042 0.000 0.937 124 L N -6.792 114.456 121.223 0.042 0.000 2.672 124 L HA 0.444 4.784 4.340 -0.000 0.000 0.256 124 L C -0.402 176.614 176.870 0.244 0.000 0.946 124 L CA -1.010 53.886 54.840 0.094 0.000 0.889 124 L CB 0.935 42.911 42.059 -0.139 0.000 1.441 124 L HN -0.277 nan 8.230 nan 0.000 0.418 125 F N 0.516 120.538 119.950 0.119 0.000 2.387 125 F HA 0.501 5.028 4.527 -0.000 0.000 0.278 125 F C 1.474 177.419 175.800 0.242 0.000 1.010 125 F CA 0.256 58.364 58.000 0.179 0.000 1.236 125 F CB 0.871 39.964 39.000 0.156 0.000 1.137 125 F HN 0.761 nan 8.300 nan 0.000 0.604 126 G N 0.742 109.658 108.800 0.193 0.000 2.562 126 G HA2 0.234 4.194 3.960 -0.000 0.000 0.275 126 G HA3 0.234 4.194 3.960 -0.000 0.000 0.275 126 G C -1.010 174.003 174.900 0.188 0.000 1.196 126 G CA -0.518 44.666 45.100 0.139 0.000 0.908 126 G HN 0.293 nan 8.290 nan 0.000 0.524 127 Q N -0.058 119.830 119.800 0.146 0.000 2.361 127 Q HA 0.193 4.533 4.340 -0.000 0.000 0.276 127 Q C -0.114 175.952 176.000 0.111 0.000 1.022 127 Q CA 0.472 56.353 55.803 0.131 0.000 0.898 127 Q CB 0.674 29.448 28.738 0.060 0.000 1.246 127 Q HN 0.247 nan 8.270 nan 0.000 0.410 128 K N 2.266 122.751 120.400 0.142 0.000 2.433 128 K HA 0.302 4.622 4.320 -0.000 0.000 0.252 128 K C -2.042 174.604 176.600 0.077 0.000 1.015 128 K CA -2.006 54.332 56.287 0.085 0.000 0.860 128 K CB 0.910 33.452 32.500 0.071 0.000 1.359 128 K HN 0.176 nan 8.250 nan 0.000 0.452 129 P HA -0.181 nan 4.420 nan 0.000 0.216 129 P C 0.402 177.729 177.300 0.046 0.000 1.153 129 P CA 1.548 64.667 63.100 0.031 0.000 0.858 129 P CB 0.174 31.883 31.700 0.015 0.000 0.789 130 D N -3.233 117.208 120.400 0.069 0.000 2.342 130 D HA -0.049 4.591 4.640 -0.000 0.000 0.221 130 D C -0.256 176.158 176.300 0.190 0.000 1.101 130 D CA -0.203 53.851 54.000 0.090 0.000 0.837 130 D CB -0.596 40.244 40.800 0.067 0.000 0.938 130 D HN 0.180 nan 8.370 nan 0.000 0.508 131 Y N 0.950 121.247 120.300 -0.006 0.000 2.512 131 Y HA 0.265 4.815 4.550 -0.000 0.000 0.326 131 Y C -2.046 173.856 175.900 0.003 0.000 1.008 131 Y CA -2.131 55.969 58.100 0.000 0.000 1.139 131 Y CB 1.452 39.917 38.460 0.008 0.000 1.137 131 Y HN -0.167 nan 8.280 nan 0.000 0.630 132 P HA -0.189 nan 4.420 nan 0.000 0.226 132 P C 0.961 178.170 177.300 -0.153 0.000 1.153 132 P CA 1.162 64.217 63.100 -0.075 0.000 0.777 132 P CB 0.313 31.977 31.700 -0.060 0.000 0.794 133 Q N 0.011 119.613 119.800 -0.329 0.000 2.435 133 Q HA 0.057 4.397 4.340 -0.000 0.000 0.207 133 Q C 1.086 176.924 176.000 -0.271 0.000 0.956 133 Q CA 0.591 56.191 55.803 -0.337 0.000 0.917 133 Q CB -0.996 27.476 28.738 -0.442 0.000 0.997 133 Q HN 0.035 nan 8.270 nan 0.000 0.497 134 G N 1.296 109.968 108.800 -0.214 0.000 2.683 134 G HA2 0.298 4.258 3.960 -0.000 0.000 0.260 134 G HA3 0.298 4.258 3.960 -0.000 0.000 0.260 134 G C -0.480 174.458 174.900 0.063 0.000 1.238 134 G CA -0.520 44.635 45.100 0.092 0.000 0.934 134 G HN 0.118 nan 8.290 nan 0.000 0.534 135 V N 2.436 122.413 119.914 0.106 0.000 2.508 135 V HA 0.145 4.265 4.120 -0.000 0.000 0.281 135 V C -1.683 174.391 176.094 -0.034 0.000 1.041 135 V CA -0.951 61.331 62.300 -0.029 0.000 1.016 135 V CB 1.162 32.872 31.823 -0.189 0.000 0.984 135 V HN 0.490 nan 8.190 nan 0.000 0.478 136 P HA 0.074 nan 4.420 nan 0.000 0.265 136 P C 0.940 178.189 177.300 -0.084 0.000 1.187 136 P CA 0.154 63.210 63.100 -0.073 0.000 0.766 136 P CB 0.502 32.146 31.700 -0.094 0.000 0.820 137 L N 1.586 122.818 121.223 0.015 0.000 2.275 137 L HA -0.156 4.184 4.340 -0.000 0.000 0.215 137 L C 1.769 178.643 176.870 0.007 0.000 1.119 137 L CA 1.366 56.265 54.840 0.099 0.000 0.790 137 L CB -0.583 41.512 42.059 0.059 0.000 0.919 137 L HN 0.396 nan 8.230 nan 0.000 0.443 138 D N -0.234 120.130 120.400 -0.060 0.000 2.264 138 D HA -0.131 4.509 4.640 -0.000 0.000 0.208 138 D C 2.080 178.298 176.300 -0.137 0.000 0.966 138 D CA 0.580 54.539 54.000 -0.067 0.000 0.864 138 D CB 0.296 41.067 40.800 -0.048 0.000 0.933 138 D HN 0.013 nan 8.370 nan 0.000 0.499 139 V N -0.084 119.649 119.914 -0.303 0.000 2.343 139 V HA -0.206 3.914 4.120 -0.000 0.000 0.247 139 V C 1.877 177.546 176.094 -0.708 0.000 1.051 139 V CA 1.385 63.378 62.300 -0.512 0.000 1.036 139 V CB -0.599 30.741 31.823 -0.806 0.000 0.654 139 V HN 0.207 nan 8.190 nan 0.000 0.451 140 F N 0.646 120.314 119.950 -0.470 0.000 2.293 140 F HA 0.082 4.609 4.527 -0.000 0.000 0.297 140 F C 2.403 178.091 175.800 -0.186 0.000 1.089 140 F CA 0.876 58.574 58.000 -0.502 0.000 1.377 140 F CB -1.140 37.619 39.000 -0.401 0.000 1.051 140 F HN 0.072 nan 8.300 nan 0.000 0.511 141 A N 0.523 123.363 122.820 0.032 0.000 1.940 141 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 141 A C 2.317 179.951 177.584 0.083 0.000 1.176 141 A CA 1.583 53.646 52.037 0.043 0.000 0.631 141 A CB -0.621 18.390 19.000 0.019 0.000 0.814 141 A HN 0.326 nan 8.150 nan 0.000 0.446 142 R N -1.789 118.767 120.500 0.094 0.000 2.090 142 R HA -0.021 4.319 4.340 -0.000 0.000 0.228 142 R C 1.817 178.331 176.300 0.357 0.000 1.110 142 R CA 1.153 57.364 56.100 0.185 0.000 0.973 142 R CB -0.412 29.992 30.300 0.172 0.000 0.869 142 R HN 0.475 nan 8.270 nan 0.000 0.440 143 F N 1.828 121.859 119.950 0.136 0.000 2.065 143 F HA -0.230 4.297 4.527 -0.000 0.000 0.298 143 F C 2.154 177.919 175.800 -0.059 0.000 1.112 143 F CA 1.319 59.394 58.000 0.124 0.000 1.212 143 F CB -0.668 38.440 39.000 0.179 0.000 0.975 143 F HN -0.075 nan 8.300 nan 0.000 0.476 144 K N -0.706 119.812 120.400 0.197 0.000 2.063 144 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 144 K C 1.976 178.602 176.600 0.043 0.000 1.048 144 K CA 1.951 58.279 56.287 0.068 0.000 0.928 144 K CB -0.655 31.873 32.500 0.047 0.000 0.713 144 K HN 0.220 nan 8.250 nan 0.000 0.442 145 T N 1.510 116.111 114.554 0.078 0.000 2.720 145 T HA -0.122 4.228 4.350 -0.000 0.000 0.268 145 T C 1.622 176.363 174.700 0.069 0.000 1.037 145 T CA 1.269 63.410 62.100 0.069 0.000 1.144 145 T CB -0.090 68.827 68.868 0.083 0.000 0.864 145 T HN 0.209 nan 8.240 nan 0.000 0.444 146 E N 1.056 121.315 120.200 0.098 0.000 2.107 146 E HA 0.047 4.397 4.350 -0.000 0.000 0.191 146 E C 2.342 178.961 176.600 0.030 0.000 0.982 146 E CA 0.583 57.057 56.400 0.123 0.000 0.809 146 E CB -0.491 29.384 29.700 0.292 0.000 0.756 146 E HN 0.455 nan 8.360 nan 0.000 0.459 147 L N 0.341 121.485 121.223 -0.131 0.000 2.083 147 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 147 L C 2.302 179.139 176.870 -0.054 0.000 1.083 147 L CA 0.769 55.499 54.840 -0.184 0.000 0.752 147 L CB -0.286 41.616 42.059 -0.262 0.000 0.899 147 L HN 0.067 nan 8.230 nan 0.000 0.433 148 L N -0.901 120.312 121.223 -0.017 0.000 2.599 148 L HA -0.066 4.274 4.340 -0.000 0.000 0.230 148 L C 2.065 178.948 176.870 0.021 0.000 1.141 148 L CA 0.534 55.380 54.840 0.008 0.000 0.877 148 L CB -0.154 41.917 42.059 0.019 0.000 1.009 148 L HN 0.206 nan 8.230 nan 0.000 0.447 149 K N -0.842 119.575 120.400 0.028 0.000 2.240 149 K HA 0.083 4.403 4.320 -0.000 0.000 0.202 149 K C 0.086 176.708 176.600 0.037 0.000 1.053 149 K CA 0.371 56.680 56.287 0.038 0.000 0.973 149 K CB 0.610 33.141 32.500 0.052 0.000 0.924 149 K HN -0.068 nan 8.250 nan 0.000 0.477 150 D N 0.198 120.626 120.400 0.046 0.000 2.634 150 D HA 0.036 4.676 4.640 -0.000 0.000 0.236 150 D C 0.314 176.655 176.300 0.068 0.000 1.323 150 D CA -0.118 53.913 54.000 0.051 0.000 0.884 150 D CB 0.481 41.318 40.800 0.061 0.000 1.496 150 D HN 0.120 nan 8.370 nan 0.000 0.525 151 R N 1.609 122.125 120.500 0.026 0.000 2.115 151 R HA 0.034 4.374 4.340 -0.000 0.000 0.230 151 R C 1.587 177.917 176.300 0.050 0.000 1.111 151 R CA 1.415 57.522 56.100 0.013 0.000 0.976 151 R CB -0.144 30.122 30.300 -0.058 0.000 0.870 151 R HN 0.139 nan 8.270 nan 0.000 0.445 152 A N 1.175 124.012 122.820 0.028 0.000 1.877 152 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 152 A C 2.193 179.801 177.584 0.041 0.000 1.186 152 A CA 1.621 53.669 52.037 0.018 0.000 0.620 152 A CB -0.514 18.489 19.000 0.006 0.000 0.822 152 A HN 0.436 nan 8.150 nan 0.000 0.443 153 Q N -1.438 118.399 119.800 0.061 0.000 2.172 153 Q HA -0.034 4.306 4.340 -0.000 0.000 0.200 153 Q C 1.617 177.663 176.000 0.077 0.000 0.964 153 Q CA 1.432 57.270 55.803 0.058 0.000 0.855 153 Q CB -0.555 28.216 28.738 0.055 0.000 0.918 153 Q HN 0.635 nan 8.270 nan 0.000 0.444 154 F N -0.024 119.911 119.950 -0.024 0.000 2.095 154 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 154 F C 1.617 177.387 175.800 -0.051 0.000 1.104 154 F CA 1.579 59.556 58.000 -0.039 0.000 1.232 154 F CB -0.124 38.831 39.000 -0.074 0.000 0.987 154 F HN 0.098 nan 8.300 nan 0.000 0.475 155 I N -0.677 119.978 120.570 0.141 0.000 2.163 155 I HA -0.345 3.825 4.170 -0.000 0.000 0.243 155 I C 2.744 178.859 176.117 -0.003 0.000 1.085 155 I CA 1.581 62.892 61.300 0.018 0.000 1.347 155 I CB -0.871 37.108 38.000 -0.034 0.000 1.044 155 I HN 0.203 nan 8.210 nan 0.000 0.408 156 S N 0.537 116.235 115.700 -0.002 0.000 2.359 156 S HA -0.234 4.236 4.470 -0.000 0.000 0.224 156 S C 1.713 176.308 174.600 -0.008 0.000 1.035 156 S CA 1.961 60.161 58.200 0.000 0.000 1.018 156 S CB -0.312 62.890 63.200 0.003 0.000 0.876 156 S HN 0.387 nan 8.310 nan 0.000 0.448 157 D N -0.040 120.332 120.400 -0.047 0.000 2.219 157 D HA -0.027 4.613 4.640 -0.000 0.000 0.205 157 D C 1.473 177.729 176.300 -0.073 0.000 0.970 157 D CA 0.612 54.570 54.000 -0.071 0.000 0.851 157 D CB -0.405 40.326 40.800 -0.115 0.000 0.943 157 D HN 0.523 nan 8.370 nan 0.000 0.488 158 F N 1.281 121.045 119.950 -0.309 0.000 2.293 158 F HA -0.134 4.393 4.527 -0.000 0.000 0.300 158 F C 1.946 177.697 175.800 -0.083 0.000 1.086 158 F CA 0.503 58.337 58.000 -0.277 0.000 1.375 158 F CB 0.170 38.955 39.000 -0.357 0.000 1.045 158 F HN -0.152 nan 8.300 nan 0.000 0.516 159 N N 0.944 119.648 118.700 0.005 0.000 2.094 159 N HA -0.242 4.498 4.740 -0.000 0.000 0.191 159 N C 1.998 177.577 175.510 0.116 0.000 1.023 159 N CA 1.521 54.615 53.050 0.074 0.000 0.857 159 N CB -0.725 37.854 38.487 0.154 0.000 1.013 159 N HN 0.417 nan 8.380 nan 0.000 0.426 160 A N 1.737 124.583 122.820 0.044 0.000 1.845 160 A HA -0.094 4.226 4.320 -0.000 0.000 0.215 160 A C -0.286 177.308 177.584 0.016 0.000 1.195 160 A CA 1.780 53.847 52.037 0.050 0.000 0.616 160 A CB -1.593 17.418 19.000 0.018 0.000 0.832 160 A HN 0.289 nan 8.150 nan 0.000 0.443 161 P HA -0.108 nan 4.420 nan 0.000 0.221 161 P C 1.521 178.731 177.300 -0.150 0.000 1.150 161 P CA 0.875 63.912 63.100 -0.105 0.000 0.800 161 P CB -0.201 31.410 31.700 -0.148 0.000 0.787 162 F N 0.183 119.865 119.950 -0.447 0.000 2.102 162 F HA -0.188 4.339 4.527 0.000 0.000 0.298 162 F C 1.839 177.466 175.800 -0.290 0.000 1.105 162 F CA 1.688 59.401 58.000 -0.478 0.000 1.239 162 F CB -0.567 38.006 39.000 -0.711 0.000 0.991 162 F HN -0.229 nan 8.300 nan 0.000 0.474 163 Y N 0.181 120.561 120.300 0.133 0.000 2.466 163 Y HA 0.301 4.851 4.550 -0.000 0.000 0.272 163 Y C 1.745 177.660 175.900 0.026 0.000 1.169 163 Y CA 0.129 58.271 58.100 0.070 0.000 1.285 163 Y CB -0.180 38.357 38.460 0.128 0.000 1.078 163 Y HN 0.195 nan 8.280 nan 0.000 0.523 164 G N 0.594 109.468 108.800 0.123 0.000 2.176 164 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.252 164 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.252 164 G C 1.011 175.964 174.900 0.088 0.000 1.024 164 G CA 0.591 45.742 45.100 0.084 0.000 0.755 164 G HN 0.479 nan 8.290 nan 0.000 0.507 165 I N 0.778 121.411 120.570 0.105 0.000 2.361 165 I HA -0.194 3.976 4.170 -0.000 0.000 0.251 165 I C 2.450 178.595 176.117 0.046 0.000 1.133 165 I CA 1.638 62.982 61.300 0.074 0.000 1.413 165 I CB -0.289 37.760 38.000 0.081 0.000 1.073 165 I HN 0.502 nan 8.210 nan 0.000 0.424 166 N N 0.899 119.623 118.700 0.040 0.000 2.521 166 N HA -0.115 4.625 4.740 -0.000 0.000 0.188 166 N C 0.598 176.124 175.510 0.027 0.000 1.146 166 N CA 0.700 53.767 53.050 0.028 0.000 0.893 166 N CB -0.021 38.479 38.487 0.021 0.000 0.975 166 N HN 0.246 nan 8.380 nan 0.000 0.451 167 K N -0.342 120.078 120.400 0.033 0.000 3.165 167 K HA 0.300 4.620 4.320 -0.000 0.000 0.206 167 K C 0.427 177.048 176.600 0.034 0.000 1.123 167 K CA 0.085 56.391 56.287 0.032 0.000 0.978 167 K CB 0.548 33.068 32.500 0.034 0.000 0.749 167 K HN 0.246 nan 8.250 nan 0.000 0.454 168 G N 0.748 109.565 108.800 0.029 0.000 2.217 168 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.246 168 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.246 168 G C 0.125 175.040 174.900 0.025 0.000 0.990 168 G CA -0.179 44.935 45.100 0.023 0.000 0.627 168 G HN 0.287 nan 8.290 nan 0.000 0.522 169 Q N 0.098 119.923 119.800 0.041 0.000 2.354 169 Q HA 0.578 4.918 4.340 -0.000 0.000 0.244 169 Q C 0.017 176.028 176.000 0.019 0.000 0.969 169 Q CA -0.141 55.688 55.803 0.044 0.000 0.885 169 Q CB 2.152 30.944 28.738 0.089 0.000 1.241 169 Q HN 0.374 nan 8.270 nan 0.000 0.461 170 V N 2.108 122.016 119.914 -0.010 0.000 2.444 170 V HA 0.452 4.572 4.120 -0.000 0.000 0.294 170 V C -0.279 175.773 176.094 -0.071 0.000 1.022 170 V CA -0.797 61.482 62.300 -0.034 0.000 0.850 170 V CB 1.753 33.552 31.823 -0.040 0.000 0.992 170 V HN 0.583 nan 8.190 nan 0.000 0.426 171 V N 2.044 121.902 119.914 -0.094 0.000 2.638 171 V HA 0.797 4.917 4.120 -0.000 0.000 0.306 171 V C 0.228 176.234 176.094 -0.147 0.000 1.052 171 V CA -0.626 61.565 62.300 -0.181 0.000 0.885 171 V CB 1.642 33.255 31.823 -0.351 0.000 0.999 171 V HN 0.897 nan 8.190 nan 0.000 0.424 172 S N 2.428 118.040 115.700 -0.145 0.000 2.580 172 S HA 0.110 4.580 4.470 -0.000 0.000 0.266 172 S C 0.961 175.505 174.600 -0.093 0.000 1.354 172 S CA 0.712 58.852 58.200 -0.101 0.000 1.008 172 S CB 1.079 64.226 63.200 -0.088 0.000 0.898 172 S HN 1.048 nan 8.310 nan 0.000 0.555 173 Q N 1.922 121.686 119.800 -0.060 0.000 2.170 173 Q HA 0.051 4.391 4.340 -0.000 0.000 0.203 173 Q C 2.042 178.015 176.000 -0.046 0.000 0.976 173 Q CA 2.138 57.914 55.803 -0.045 0.000 0.858 173 Q CB -1.245 27.475 28.738 -0.030 0.000 0.907 173 Q HN 0.961 nan 8.270 nan 0.000 0.433 174 G N -0.364 108.407 108.800 -0.048 0.000 2.446 174 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 174 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 174 G C 1.455 176.325 174.900 -0.050 0.000 1.168 174 G CA 1.112 46.188 45.100 -0.040 0.000 0.771 174 G HN 0.313 nan 8.290 nan 0.000 0.551 175 V N 0.614 120.476 119.914 -0.087 0.000 2.343 175 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 175 V C 2.933 178.972 176.094 -0.090 0.000 1.051 175 V CA 2.327 64.555 62.300 -0.119 0.000 1.036 175 V CB -0.582 31.090 31.823 -0.252 0.000 0.654 175 V HN 0.460 nan 8.190 nan 0.000 0.451 176 Q N -0.728 119.021 119.800 -0.084 0.000 2.119 176 Q HA -0.171 4.169 4.340 -0.000 0.000 0.201 176 Q C 2.334 178.333 176.000 -0.001 0.000 0.972 176 Q CA 1.976 57.774 55.803 -0.007 0.000 0.847 176 Q CB -0.350 28.387 28.738 -0.002 0.000 0.903 176 Q HN 0.601 nan 8.270 nan 0.000 0.433 177 T N 0.767 115.309 114.554 -0.019 0.000 2.777 177 T HA -0.199 4.151 4.350 -0.000 0.000 0.266 177 T C 1.765 176.451 174.700 -0.022 0.000 1.040 177 T CA 1.330 63.419 62.100 -0.018 0.000 1.141 177 T CB -0.137 68.718 68.868 -0.020 0.000 0.868 177 T HN 0.319 nan 8.240 nan 0.000 0.444 178 Q N 0.291 120.077 119.800 -0.024 0.000 2.124 178 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 178 Q C 2.223 178.202 176.000 -0.035 0.000 0.977 178 Q CA 1.559 57.345 55.803 -0.028 0.000 0.850 178 Q CB -0.217 28.508 28.738 -0.022 0.000 0.901 178 Q HN 0.415 nan 8.270 nan 0.000 0.429 179 T N 1.488 116.030 114.554 -0.019 0.000 2.684 179 T HA -0.178 4.172 4.350 -0.000 0.000 0.267 179 T C 1.674 176.338 174.700 -0.060 0.000 1.036 179 T CA 1.330 63.412 62.100 -0.031 0.000 1.148 179 T CB -0.312 68.580 68.868 0.040 0.000 0.863 179 T HN 0.242 nan 8.240 nan 0.000 0.436 180 L N 1.162 122.362 121.223 -0.039 0.000 2.056 180 L HA -0.040 4.300 4.340 -0.000 0.000 0.207 180 L C 2.594 179.433 176.870 -0.052 0.000 1.078 180 L CA 1.869 56.682 54.840 -0.045 0.000 0.749 180 L CB -0.920 41.123 42.059 -0.026 0.000 0.901 180 L HN 0.280 nan 8.230 nan 0.000 0.433 181 Q N -0.439 119.333 119.800 -0.046 0.000 2.061 181 Q HA -0.244 4.096 4.340 -0.000 0.000 0.204 181 Q C 2.248 178.211 176.000 -0.062 0.000 0.984 181 Q CA 2.655 58.428 55.803 -0.049 0.000 0.846 181 Q CB -0.294 28.418 28.738 -0.044 0.000 0.902 181 Q HN 0.650 nan 8.270 nan 0.000 0.421 182 I N 0.595 121.122 120.570 -0.071 0.000 2.226 182 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 182 I C 2.465 178.535 176.117 -0.077 0.000 1.100 182 I CA 0.950 62.199 61.300 -0.085 0.000 1.374 182 I CB -0.444 37.491 38.000 -0.107 0.000 1.057 182 I HN 0.328 nan 8.210 nan 0.000 0.413 183 A N 0.750 123.519 122.820 -0.085 0.000 1.972 183 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 183 A C 2.251 179.782 177.584 -0.088 0.000 1.169 183 A CA 1.370 53.353 52.037 -0.089 0.000 0.635 183 A CB -0.803 18.117 19.000 -0.134 0.000 0.810 183 A HN 0.418 nan 8.150 nan 0.000 0.446 184 L N -0.564 120.612 121.223 -0.078 0.000 2.376 184 L HA -0.071 4.269 4.340 -0.000 0.000 0.219 184 L C 2.185 179.008 176.870 -0.078 0.000 1.133 184 L CA 0.319 55.115 54.840 -0.074 0.000 0.816 184 L CB -0.379 41.647 42.059 -0.056 0.000 0.933 184 L HN 0.377 nan 8.230 nan 0.000 0.449 185 L N -0.174 121.003 121.223 -0.076 0.000 2.191 185 L HA -0.068 4.272 4.340 -0.000 0.000 0.212 185 L C 1.652 178.460 176.870 -0.103 0.000 1.103 185 L CA 0.082 54.875 54.840 -0.078 0.000 0.769 185 L CB -0.611 41.404 42.059 -0.074 0.000 0.908 185 L HN 0.207 nan 8.230 nan 0.000 0.438 186 A N -0.204 122.533 122.820 -0.139 0.000 2.386 186 A HA 0.223 4.543 4.320 -0.000 0.000 0.246 186 A C 0.518 177.933 177.584 -0.282 0.000 1.089 186 A CA -0.033 51.827 52.037 -0.295 0.000 0.790 186 A CB 0.335 19.053 19.000 -0.470 0.000 1.042 186 A HN 0.144 nan 8.150 nan 0.000 0.497 187 S N -0.146 115.335 115.700 -0.365 0.000 2.548 187 S HA 0.206 4.676 4.470 -0.000 0.000 0.277 187 S C 1.071 175.551 174.600 -0.200 0.000 1.315 187 S CA -0.314 57.754 58.200 -0.220 0.000 1.050 187 S CB 0.257 63.352 63.200 -0.175 0.000 0.918 187 S HN 1.067 nan 8.310 nan 0.000 0.497 188 L N 5.114 126.278 121.223 -0.098 0.000 2.042 188 L HA 0.008 4.348 4.340 -0.000 0.000 0.210 188 L C 2.271 179.114 176.870 -0.044 0.000 1.076 188 L CA 2.226 57.030 54.840 -0.061 0.000 0.749 188 L CB -0.812 41.237 42.059 -0.016 0.000 0.893 188 L HN 0.799 nan 8.230 nan 0.000 0.432 189 K N 0.272 120.655 120.400 -0.029 0.000 2.026 189 K HA -0.072 4.248 4.320 -0.000 0.000 0.208 189 K C 2.008 178.546 176.600 -0.103 0.000 1.048 189 K CA 1.892 58.133 56.287 -0.078 0.000 0.929 189 K CB -0.829 31.635 32.500 -0.060 0.000 0.713 189 K HN 0.417 nan 8.250 nan 0.000 0.439 190 A N -0.169 122.589 122.820 -0.102 0.000 1.902 190 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 190 A C 2.290 179.950 177.584 0.127 0.000 1.181 190 A CA 2.284 54.298 52.037 -0.038 0.000 0.623 190 A CB -1.209 17.658 19.000 -0.222 0.000 0.818 190 A HN 0.482 nan 8.150 nan 0.000 0.443 191 T N -0.298 114.278 114.554 0.037 0.000 2.684 191 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 191 T C 1.885 176.855 174.700 0.450 0.000 1.036 191 T CA 1.765 64.068 62.100 0.338 0.000 1.148 191 T CB -0.429 68.471 68.868 0.052 0.000 0.863 191 T HN 0.172 nan 8.240 nan 0.000 0.436 192 V N 1.683 121.697 119.914 0.167 0.000 2.379 192 V HA -0.123 3.997 4.120 -0.000 0.000 0.245 192 V C 2.366 178.452 176.094 -0.014 0.000 1.044 192 V CA 1.587 63.933 62.300 0.077 0.000 1.036 192 V CB -0.583 31.240 31.823 0.000 0.000 0.664 192 V HN 0.357 nan 8.190 nan 0.000 0.453 193 D N -0.368 120.011 120.400 -0.034 0.000 2.149 193 D HA -0.175 4.465 4.640 -0.000 0.000 0.198 193 D C 2.146 178.391 176.300 -0.092 0.000 0.990 193 D CA 1.577 55.520 54.000 -0.094 0.000 0.839 193 D CB -0.443 40.291 40.800 -0.109 0.000 0.948 193 D HN 0.437 nan 8.370 nan 0.000 0.460 194 C N -0.061 119.266 119.300 0.046 0.000 2.422 194 C HA -0.074 4.386 4.460 -0.000 0.000 0.279 194 C C 2.853 177.370 174.990 -0.789 0.000 1.305 194 C CA 0.131 59.129 59.018 -0.034 0.000 1.757 194 C CB -0.772 27.196 27.740 0.379 0.000 1.962 194 C HN 0.184 nan 8.230 nan 0.000 0.499 195 V N 0.707 120.102 119.914 -0.864 0.000 2.287 195 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 195 V C 2.488 177.952 176.094 -1.051 0.000 1.053 195 V CA 2.651 64.117 62.300 -1.391 0.000 1.027 195 V CB -1.308 30.212 31.823 -0.506 0.000 0.646 195 V HN 0.576 nan 8.190 nan 0.000 0.447 196 T N 0.474 114.703 114.554 -0.541 0.000 2.699 196 T HA -0.225 4.125 4.350 -0.000 0.000 0.268 196 T C 2.042 176.537 174.700 -0.341 0.000 1.036 196 T CA 1.789 63.667 62.100 -0.370 0.000 1.147 196 T CB -0.495 68.235 68.868 -0.231 0.000 0.862 196 T HN 0.593 nan 8.240 nan 0.000 0.446 197 A N 2.152 124.791 122.820 -0.301 0.000 1.845 197 A HA -0.010 4.310 4.320 -0.000 0.000 0.215 197 A C 2.035 179.736 177.584 0.196 0.000 1.195 197 A CA 1.842 53.857 52.037 -0.037 0.000 0.616 197 A CB -0.951 18.033 19.000 -0.027 0.000 0.832 197 A HN 0.645 nan 8.150 nan 0.000 0.443 198 F N -0.489 119.596 119.950 0.224 0.000 2.456 198 F HA 0.365 4.892 4.527 -0.000 0.000 0.298 198 F C 2.130 177.931 175.800 0.002 0.000 1.104 198 F CA 0.180 58.357 58.000 0.296 0.000 1.435 198 F CB -1.059 38.118 39.000 0.295 0.000 1.078 198 F HN 0.178 nan 8.300 nan 0.000 0.546 199 A N 0.608 123.218 122.820 -0.351 0.000 1.929 199 A HA -0.031 4.289 4.320 -0.000 0.000 0.216 199 A C 2.004 179.382 177.584 -0.342 0.000 1.176 199 A CA 1.523 53.079 52.037 -0.803 0.000 0.628 199 A CB -0.496 17.775 19.000 -1.215 0.000 0.816 199 A HN 0.548 nan 8.150 nan 0.000 0.444 200 E N -1.210 118.868 120.200 -0.204 0.000 2.572 200 E HA 0.087 4.437 4.350 -0.000 0.000 0.220 200 E C -0.499 176.017 176.600 -0.140 0.000 0.945 200 E CA -0.131 56.183 56.400 -0.144 0.000 1.070 200 E CB 0.606 30.219 29.700 -0.145 0.000 1.090 200 E HN 0.325 nan 8.360 nan 0.000 0.506 201 T N 1.764 116.229 114.554 -0.149 0.000 2.832 201 T HA 0.101 4.451 4.350 -0.000 0.000 0.296 201 T C -0.386 173.982 174.700 -0.554 0.000 0.968 201 T CA -0.120 61.759 62.100 -0.369 0.000 1.107 201 T CB 1.017 69.605 68.868 -0.465 0.000 0.916 201 T HN -0.079 nan 8.240 nan 0.000 0.517 202 D N 1.796 121.866 120.400 -0.551 0.000 2.329 202 D HA 0.256 4.896 4.640 -0.000 0.000 0.232 202 D C -0.391 175.595 176.300 -0.523 0.000 1.088 202 D CA -0.831 52.919 54.000 -0.416 0.000 0.835 202 D CB 0.450 41.103 40.800 -0.245 0.000 1.078 202 D HN 0.405 nan 8.370 nan 0.000 0.495 203 F N 2.211 122.074 119.950 -0.146 0.000 2.641 203 F HA 0.300 4.827 4.527 -0.000 0.000 0.302 203 F C 2.144 177.876 175.800 -0.114 0.000 1.098 203 F CA -0.401 57.519 58.000 -0.135 0.000 1.318 203 F CB 0.246 39.155 39.000 -0.152 0.000 1.035 203 F HN 0.204 nan 8.300 nan 0.000 0.551 204 R N 0.750 121.242 120.500 -0.012 0.000 2.081 204 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 204 R C -0.502 175.784 176.300 -0.023 0.000 1.131 204 R CA 1.513 57.591 56.100 -0.038 0.000 0.960 204 R CB -1.561 28.680 30.300 -0.097 0.000 0.856 204 R HN 0.209 nan 8.270 nan 0.000 0.436 205 P HA -0.114 nan 4.420 nan 0.000 0.216 205 P C 0.168 177.466 177.300 -0.002 0.000 1.150 205 P CA 1.330 64.414 63.100 -0.027 0.000 0.837 205 P CB 0.016 31.690 31.700 -0.044 0.000 0.786 206 D N -1.296 119.122 120.400 0.030 0.000 2.123 206 D HA -0.151 4.489 4.640 -0.000 0.000 0.196 206 D C 1.901 178.222 176.300 0.034 0.000 0.992 206 D CA 1.133 55.167 54.000 0.056 0.000 0.833 206 D CB -0.655 40.233 40.800 0.147 0.000 0.954 206 D HN 0.045 nan 8.370 nan 0.000 0.455 207 M N 0.450 120.067 119.600 0.028 0.000 2.149 207 M HA -0.079 4.401 4.480 -0.000 0.000 0.261 207 M C 2.198 178.501 176.300 0.005 0.000 1.064 207 M CA 1.081 56.388 55.300 0.011 0.000 1.102 207 M CB -1.098 31.503 32.600 0.001 0.000 1.369 207 M HN 0.062 nan 8.290 nan 0.000 0.408 208 A N -0.332 122.488 122.820 0.000 0.000 2.119 208 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 208 A C 2.090 179.672 177.584 -0.003 0.000 1.153 208 A CA 0.964 52.999 52.037 -0.003 0.000 0.692 208 A CB -0.255 18.739 19.000 -0.009 0.000 0.799 208 A HN 0.334 nan 8.150 nan 0.000 0.458 209 K N -0.276 120.123 120.400 -0.002 0.000 2.393 209 K HA 0.231 4.551 4.320 -0.000 0.000 0.193 209 K C -0.053 176.546 176.600 -0.003 0.000 1.026 209 K CA 0.147 56.430 56.287 -0.007 0.000 1.064 209 K CB 0.135 32.627 32.500 -0.013 0.000 0.833 209 K HN 0.494 nan 8.250 nan 0.000 0.521 210 I N 3.889 124.462 120.570 0.006 0.000 2.329 210 I HA -0.041 4.129 4.170 -0.000 0.000 0.295 210 I C 0.052 176.180 176.117 0.017 0.000 1.109 210 I CA -0.065 61.243 61.300 0.014 0.000 1.297 210 I CB 0.283 38.293 38.000 0.018 0.000 1.433 210 I HN 0.028 nan 8.210 nan 0.000 0.509 211 D N 6.348 126.758 120.400 0.016 0.000 2.755 211 D HA 0.189 4.829 4.640 -0.000 0.000 0.257 211 D C -0.157 176.159 176.300 0.026 0.000 1.291 211 D CA -0.220 53.791 54.000 0.017 0.000 0.836 211 D CB 0.181 40.986 40.800 0.008 0.000 1.059 211 D HN 0.226 nan 8.370 nan 0.000 0.486 212 V N -4.541 115.397 119.914 0.040 0.000 3.040 212 V HA 0.736 4.856 4.120 -0.000 0.000 0.312 212 V C -2.925 173.219 176.094 0.084 0.000 1.115 212 V CA -2.659 59.674 62.300 0.054 0.000 0.998 212 V CB 1.619 33.480 31.823 0.062 0.000 1.042 212 V HN -0.269 nan 8.190 nan 0.000 0.433 213 P HA 0.287 nan 4.420 nan 0.000 0.262 213 P C -0.426 177.057 177.300 0.304 0.000 1.182 213 P CA 0.717 63.917 63.100 0.167 0.000 0.761 213 P CB 0.226 31.977 31.700 0.086 0.000 0.795 214 T N 3.497 118.204 114.554 0.255 0.000 2.921 214 T HA 0.500 4.850 4.350 -0.000 0.000 0.297 214 T C -1.029 173.672 174.700 0.002 0.000 1.013 214 T CA -0.407 61.762 62.100 0.116 0.000 0.990 214 T CB 0.941 69.837 68.868 0.047 0.000 1.023 214 T HN 0.136 nan 8.240 nan 0.000 0.447 215 L N 4.351 125.392 121.223 -0.303 0.000 2.333 215 L HA 0.780 5.120 4.340 -0.000 0.000 0.280 215 L C -1.217 175.530 176.870 -0.206 0.000 1.004 215 L CA -0.581 54.064 54.840 -0.325 0.000 0.820 215 L CB 1.430 43.054 42.059 -0.725 0.000 1.247 215 L HN 0.456 nan 8.230 nan 0.000 0.416 216 V N 6.777 126.637 119.914 -0.089 0.000 2.370 216 V HA 0.520 4.640 4.120 -0.000 0.000 0.283 216 V C 0.085 176.159 176.094 -0.033 0.000 1.023 216 V CA -0.359 61.923 62.300 -0.031 0.000 0.857 216 V CB 1.341 33.180 31.823 0.026 0.000 0.985 216 V HN 0.623 nan 8.190 nan 0.000 0.443 217 I N 4.314 124.854 120.570 -0.050 0.000 2.509 217 I HA 0.601 4.771 4.170 -0.000 0.000 0.293 217 I C -0.734 175.276 176.117 -0.179 0.000 1.020 217 I CA -0.564 60.612 61.300 -0.206 0.000 1.088 217 I CB 2.008 39.808 38.000 -0.334 0.000 1.267 217 I HN 0.679 nan 8.210 nan 0.000 0.430 218 H N 2.217 121.000 119.070 -0.479 0.000 3.038 218 H HA 0.502 5.058 4.556 -0.000 0.000 0.362 218 H C -0.358 174.596 175.328 -0.624 0.000 1.167 218 H CA -0.472 55.365 56.048 -0.351 0.000 1.197 218 H CB 2.101 31.874 29.762 0.019 0.000 1.840 218 H HN 0.734 nan 8.280 nan 0.000 0.540 219 G N 1.024 109.610 108.800 -0.357 0.000 2.372 219 G HA2 0.155 4.115 3.960 -0.000 0.000 0.283 219 G HA3 0.155 4.115 3.960 -0.000 0.000 0.283 219 G C 0.169 174.993 174.900 -0.125 0.000 1.177 219 G CA -0.342 44.580 45.100 -0.298 0.000 0.842 219 G HN 0.794 nan 8.290 nan 0.000 0.503 220 D N 0.788 121.043 120.400 -0.242 0.000 2.319 220 D HA 0.071 4.711 4.640 -0.000 0.000 0.230 220 D C 1.454 177.734 176.300 -0.034 0.000 1.094 220 D CA 0.174 54.054 54.000 -0.201 0.000 0.856 220 D CB 0.249 40.862 40.800 -0.310 0.000 0.915 220 D HN 0.411 nan 8.370 nan 0.000 0.517 221 G N -0.332 108.463 108.800 -0.008 0.000 3.453 221 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.263 221 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.263 221 G C 0.040 174.978 174.900 0.063 0.000 1.060 221 G CA -0.475 44.643 45.100 0.030 0.000 0.793 221 G HN 0.114 nan 8.290 nan 0.000 0.532 222 D N 0.926 121.390 120.400 0.107 0.000 2.389 222 D HA 0.045 4.685 4.640 -0.000 0.000 0.263 222 D C 1.152 177.519 176.300 0.111 0.000 1.255 222 D CA 0.240 54.327 54.000 0.146 0.000 0.914 222 D CB 0.860 41.832 40.800 0.287 0.000 1.116 222 D HN 0.307 nan 8.370 nan 0.000 0.502 223 Q N 2.962 122.798 119.800 0.059 0.000 2.425 223 Q HA 0.031 4.371 4.340 -0.000 0.000 0.204 223 Q C 1.157 177.191 176.000 0.057 0.000 0.933 223 Q CA 0.178 56.011 55.803 0.050 0.000 0.939 223 Q CB 0.904 29.654 28.738 0.021 0.000 1.044 223 Q HN 0.561 nan 8.270 nan 0.000 0.513 224 I N -0.633 119.934 120.570 -0.005 0.000 2.899 224 I HA 0.047 4.217 4.170 -0.000 0.000 0.257 224 I C 0.751 176.916 176.117 0.080 0.000 1.115 224 I CA 0.650 61.947 61.300 -0.006 0.000 1.451 224 I CB 0.084 37.884 38.000 -0.334 0.000 1.251 224 I HN -0.202 nan 8.210 nan 0.000 0.456 225 V N 4.026 123.880 119.914 -0.100 0.000 2.313 225 V HA 0.302 4.422 4.120 -0.000 0.000 0.278 225 V C -2.451 173.759 176.094 0.193 0.000 1.017 225 V CA -1.590 60.674 62.300 -0.061 0.000 0.823 225 V CB 1.005 32.649 31.823 -0.299 0.000 1.010 225 V HN 0.065 nan 8.190 nan 0.000 0.443 226 P HA 0.057 nan 4.420 nan 0.000 0.264 226 P C 0.729 178.042 177.300 0.021 0.000 1.229 226 P CA 0.110 63.300 63.100 0.149 0.000 0.780 226 P CB 0.232 32.020 31.700 0.146 0.000 0.808 227 F N 4.756 124.584 119.950 -0.203 0.000 2.091 227 F HA -0.285 4.242 4.527 -0.000 0.000 0.299 227 F C 1.837 177.466 175.800 -0.286 0.000 1.103 227 F CA 1.647 59.315 58.000 -0.554 0.000 1.228 227 F CB -0.036 38.748 39.000 -0.360 0.000 0.984 227 F HN 0.240 nan 8.300 nan 0.000 0.477 228 E N -0.133 119.838 120.200 -0.381 0.000 2.160 228 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 228 E C 2.093 178.502 176.600 -0.319 0.000 0.991 228 E CA 1.943 58.084 56.400 -0.433 0.000 0.810 228 E CB -0.694 28.915 29.700 -0.151 0.000 0.742 228 E HN 0.626 nan 8.360 nan 0.000 0.466 229 T N -3.202 111.252 114.554 -0.166 0.000 3.044 229 T HA 0.122 4.472 4.350 -0.000 0.000 0.260 229 T C 1.373 176.116 174.700 0.072 0.000 1.019 229 T CA 0.645 62.747 62.100 0.004 0.000 0.921 229 T CB 0.295 69.202 68.868 0.066 0.000 1.053 229 T HN 0.145 nan 8.240 nan 0.000 0.533 230 T N -1.492 113.005 114.554 -0.095 0.000 3.409 230 T HA 0.431 4.781 4.350 -0.000 0.000 0.188 230 T C 2.196 176.811 174.700 -0.141 0.000 0.929 230 T CA 0.669 62.729 62.100 -0.067 0.000 1.184 230 T CB -0.760 68.092 68.868 -0.027 0.000 1.570 230 T HN 0.110 nan 8.240 nan 0.000 0.367 231 G N 1.579 110.259 108.800 -0.200 0.000 2.476 231 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 231 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 231 G C 1.591 176.398 174.900 -0.154 0.000 1.164 231 G CA 1.465 46.538 45.100 -0.045 0.000 0.768 231 G HN 0.708 nan 8.290 nan 0.000 0.560 232 K N -0.080 119.971 120.400 -0.581 0.000 2.063 232 K HA -0.072 4.248 4.320 -0.000 0.000 0.208 232 K C 2.506 178.960 176.600 -0.243 0.000 1.048 232 K CA 1.551 57.492 56.287 -0.577 0.000 0.928 232 K CB -0.191 31.665 32.500 -1.073 0.000 0.713 232 K HN 0.251 nan 8.250 nan 0.000 0.442 233 V N 0.829 120.625 119.914 -0.197 0.000 2.488 233 V HA -0.112 4.008 4.120 -0.000 0.000 0.246 233 V C 2.392 178.454 176.094 -0.053 0.000 1.046 233 V CA 1.602 63.851 62.300 -0.085 0.000 1.053 233 V CB -0.393 31.416 31.823 -0.023 0.000 0.679 233 V HN 0.459 nan 8.190 nan 0.000 0.458 234 A N 0.468 123.256 122.820 -0.052 0.000 1.908 234 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 234 A C 2.403 179.978 177.584 -0.016 0.000 1.181 234 A CA 2.123 54.142 52.037 -0.030 0.000 0.627 234 A CB -0.769 18.215 19.000 -0.027 0.000 0.818 234 A HN 0.570 nan 8.150 nan 0.000 0.445 235 A N -0.730 122.084 122.820 -0.010 0.000 2.019 235 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 235 A C 1.936 179.524 177.584 0.005 0.000 1.164 235 A CA 1.629 53.672 52.037 0.008 0.000 0.644 235 A CB -0.290 18.728 19.000 0.030 0.000 0.805 235 A HN 0.493 nan 8.150 nan 0.000 0.449 236 E N -0.147 120.049 120.200 -0.007 0.000 2.122 236 E HA 0.019 4.369 4.350 -0.000 0.000 0.190 236 E C 1.959 178.558 176.600 -0.002 0.000 0.977 236 E CA 0.582 56.980 56.400 -0.004 0.000 0.820 236 E CB -0.282 29.411 29.700 -0.012 0.000 0.770 236 E HN 0.658 nan 8.360 nan 0.000 0.462 237 L N 0.725 121.943 121.223 -0.007 0.000 2.313 237 L HA 0.076 4.416 4.340 -0.000 0.000 0.214 237 L C 1.103 177.972 176.870 -0.001 0.000 1.119 237 L CA 0.320 55.156 54.840 -0.007 0.000 0.809 237 L CB 0.009 42.059 42.059 -0.014 0.000 0.933 237 L HN -0.049 nan 8.230 nan 0.000 0.449 238 I N 1.085 121.656 120.570 0.002 0.000 2.312 238 I HA 0.054 4.224 4.170 -0.000 0.000 0.291 238 I C 0.596 176.723 176.117 0.016 0.000 1.031 238 I CA -0.270 61.035 61.300 0.009 0.000 1.293 238 I CB 0.929 38.934 38.000 0.009 0.000 1.403 238 I HN 0.021 nan 8.210 nan 0.000 0.484 239 K N 5.553 125.963 120.400 0.016 0.000 2.453 239 K HA 0.103 4.423 4.320 -0.000 0.000 0.280 239 K C 1.089 177.706 176.600 0.028 0.000 1.045 239 K CA 0.973 57.272 56.287 0.019 0.000 1.059 239 K CB 0.264 32.773 32.500 0.015 0.000 0.901 239 K HN 0.942 nan 8.250 nan 0.000 0.475 240 G N 2.153 110.972 108.800 0.031 0.000 2.162 240 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.260 240 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.260 240 G C 0.159 175.092 174.900 0.055 0.000 0.976 240 G CA 0.194 45.318 45.100 0.041 0.000 0.655 240 G HN 0.933 nan 8.290 nan 0.000 0.533 241 A N -0.108 122.741 122.820 0.048 0.000 2.462 241 A HA 0.572 4.892 4.320 -0.000 0.000 0.243 241 A C 0.511 178.128 177.584 0.054 0.000 1.076 241 A CA 0.780 52.848 52.037 0.052 0.000 0.773 241 A CB 0.424 19.442 19.000 0.031 0.000 1.010 241 A HN 0.680 nan 8.150 nan 0.000 0.493 242 E N 1.048 121.285 120.200 0.062 0.000 2.204 242 E HA 0.528 4.878 4.350 -0.000 0.000 0.276 242 E C -1.636 174.986 176.600 0.037 0.000 0.974 242 E CA -0.666 55.770 56.400 0.061 0.000 0.815 242 E CB 1.101 30.857 29.700 0.093 0.000 1.119 242 E HN 0.533 nan 8.360 nan 0.000 0.393 243 L N 3.699 124.949 121.223 0.046 0.000 2.356 243 L HA 0.475 4.815 4.340 -0.000 0.000 0.277 243 L C -1.425 175.467 176.870 0.038 0.000 0.996 243 L CA -0.319 54.551 54.840 0.049 0.000 0.822 243 L CB 1.367 43.477 42.059 0.085 0.000 1.256 243 L HN 0.438 nan 8.230 nan 0.000 0.413 244 K N 4.326 124.729 120.400 0.005 0.000 2.376 244 K HA 0.662 4.982 4.320 -0.000 0.000 0.257 244 K C -1.511 175.034 176.600 -0.093 0.000 0.939 244 K CA -0.782 55.504 56.287 -0.002 0.000 0.809 244 K CB 2.375 34.901 32.500 0.044 0.000 1.121 244 K HN 0.401 nan 8.250 nan 0.000 0.425 245 V N 4.312 124.178 119.914 -0.080 0.000 2.357 245 V HA 0.218 4.338 4.120 -0.000 0.000 0.284 245 V C -0.843 175.224 176.094 -0.046 0.000 1.018 245 V CA -0.919 61.248 62.300 -0.222 0.000 0.841 245 V CB 0.476 32.087 31.823 -0.355 0.000 0.991 245 V HN 0.578 nan 8.190 nan 0.000 0.437 246 Y N 3.663 123.721 120.300 -0.403 0.000 2.486 246 Y HA 0.230 4.780 4.550 -0.000 0.000 0.348 246 Y C 0.825 176.540 175.900 -0.309 0.000 1.000 246 Y CA -1.060 56.809 58.100 -0.385 0.000 1.253 246 Y CB 0.395 38.455 38.460 -0.667 0.000 1.140 246 Y HN 0.567 nan 8.280 nan 0.000 0.526 247 K N 4.221 124.591 120.400 -0.049 0.000 2.436 247 K HA -0.085 4.235 4.320 -0.000 0.000 0.282 247 K C 0.022 176.609 176.600 -0.022 0.000 1.044 247 K CA 0.486 56.742 56.287 -0.052 0.000 1.028 247 K CB 0.126 32.606 32.500 -0.032 0.000 0.919 247 K HN 0.754 nan 8.250 nan 0.000 0.474 248 D N 0.528 120.905 120.400 -0.038 0.000 2.978 248 D HA -0.214 4.426 4.640 -0.000 0.000 0.205 248 D C -0.208 176.100 176.300 0.013 0.000 1.093 248 D CA 1.430 55.429 54.000 -0.002 0.000 1.006 248 D CB -1.218 39.597 40.800 0.025 0.000 1.116 248 D HN 0.706 nan 8.370 nan 0.000 0.419 249 A N 1.051 123.837 122.820 -0.057 0.000 2.483 249 A HA 0.447 4.767 4.320 -0.000 0.000 0.238 249 A C -1.644 175.927 177.584 -0.021 0.000 1.070 249 A CA -0.328 51.637 52.037 -0.119 0.000 0.770 249 A CB 0.385 19.054 19.000 -0.552 0.000 1.008 249 A HN 0.070 nan 8.150 nan 0.000 0.497 250 P HA 0.170 nan 4.420 nan 0.000 0.306 250 P C 0.346 177.699 177.300 0.089 0.000 1.309 250 P CA -0.092 63.049 63.100 0.068 0.000 0.759 250 P CB 0.562 32.308 31.700 0.077 0.000 1.314 251 H N -0.327 118.663 119.070 -0.133 0.000 2.326 251 H HA 0.011 4.567 4.556 -0.000 0.000 0.301 251 H C 1.464 176.610 175.328 -0.303 0.000 1.081 251 H CA 2.187 58.099 56.048 -0.227 0.000 1.334 251 H CB -0.981 28.523 29.762 -0.430 0.000 1.385 251 H HN 0.498 nan 8.280 nan 0.000 0.504 252 G N -0.011 108.377 108.800 -0.688 0.000 3.455 252 G HA2 0.063 4.023 3.960 -0.000 0.000 0.250 252 G HA3 0.063 4.023 3.960 -0.000 0.000 0.250 252 G C 0.491 175.257 174.900 -0.223 0.000 1.071 252 G CA 0.024 44.704 45.100 -0.699 0.000 1.812 252 G HN 0.555 nan 8.290 nan 0.000 0.643 253 F N -0.775 119.046 119.950 -0.214 0.000 2.748 253 F HA 0.338 4.865 4.527 0.000 0.000 0.299 253 F C 1.973 177.756 175.800 -0.028 0.000 1.154 253 F CA -0.029 57.938 58.000 -0.056 0.000 1.446 253 F CB -0.055 38.867 39.000 -0.131 0.000 1.112 253 F HN 0.212 nan 8.300 nan 0.000 0.584 254 A N 0.662 123.159 122.820 -0.539 0.000 2.067 254 A HA 0.011 4.331 4.320 -0.000 0.000 0.219 254 A C 2.174 179.662 177.584 -0.159 0.000 1.158 254 A CA 1.726 53.551 52.037 -0.354 0.000 0.661 254 A CB -1.058 17.553 19.000 -0.648 0.000 0.801 254 A HN 0.324 nan 8.150 nan 0.000 0.452 255 V N -0.225 119.628 119.914 -0.102 0.000 2.341 255 V HA -0.135 3.985 4.120 -0.000 0.000 0.240 255 V C 2.913 178.986 176.094 -0.036 0.000 1.035 255 V CA 2.196 64.451 62.300 -0.076 0.000 1.033 255 V CB -1.007 30.800 31.823 -0.027 0.000 0.678 255 V HN 0.756 nan 8.190 nan 0.000 0.464 256 T N -2.088 112.526 114.554 0.100 0.000 2.951 256 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 256 T C 1.078 175.807 174.700 0.048 0.000 1.073 256 T CA 1.328 63.495 62.100 0.112 0.000 1.134 256 T CB -0.301 68.726 68.868 0.264 0.000 0.884 256 T HN 0.571 nan 8.240 nan 0.000 0.479 257 H N -0.018 119.103 119.070 0.086 0.000 2.505 257 H HA 0.759 5.315 4.556 -0.000 0.000 0.260 257 H C 1.602 176.977 175.328 0.078 0.000 1.168 257 H CA -0.305 55.793 56.048 0.084 0.000 0.945 257 H CB 0.023 29.911 29.762 0.210 0.000 1.800 257 H HN 0.380 nan 8.280 nan 0.000 0.586 258 A N 0.370 123.221 122.820 0.053 0.000 1.873 258 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 258 A C 2.214 179.773 177.584 -0.042 0.000 1.193 258 A CA 2.093 54.120 52.037 -0.017 0.000 0.629 258 A CB -0.287 18.623 19.000 -0.150 0.000 0.826 258 A HN 0.571 nan 8.150 nan 0.000 0.447 259 Q N -0.943 118.811 119.800 -0.076 0.000 2.084 259 Q HA -0.271 4.069 4.340 -0.000 0.000 0.202 259 Q C 2.325 178.274 176.000 -0.086 0.000 0.978 259 Q CA 1.878 57.620 55.803 -0.101 0.000 0.844 259 Q CB -0.204 28.488 28.738 -0.076 0.000 0.898 259 Q HN 0.813 nan 8.270 nan 0.000 0.426 260 Q N -0.100 119.669 119.800 -0.052 0.000 2.096 260 Q HA -0.208 4.132 4.340 -0.000 0.000 0.204 260 Q C 2.145 178.189 176.000 0.073 0.000 0.982 260 Q CA 1.515 57.283 55.803 -0.058 0.000 0.850 260 Q CB -0.134 28.468 28.738 -0.227 0.000 0.901 260 Q HN 0.433 nan 8.270 nan 0.000 0.422 261 L N 1.219 122.561 121.223 0.198 0.000 2.046 261 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 261 L C 1.658 178.582 176.870 0.090 0.000 1.077 261 L CA 1.808 56.813 54.840 0.275 0.000 0.747 261 L CB -0.765 41.499 42.059 0.342 0.000 0.896 261 L HN 0.218 nan 8.230 nan 0.000 0.432 262 N N 0.295 118.935 118.700 -0.101 0.000 2.069 262 N HA -0.219 4.521 4.740 -0.000 0.000 0.191 262 N C 1.775 177.117 175.510 -0.280 0.000 1.031 262 N CA 1.932 54.728 53.050 -0.423 0.000 0.852 262 N CB -0.278 37.545 38.487 -1.107 0.000 1.018 262 N HN 0.549 nan 8.380 nan 0.000 0.423 263 E N 0.196 120.308 120.200 -0.146 0.000 2.106 263 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 263 E C 1.082 177.751 176.600 0.115 0.000 0.984 263 E CA 0.864 57.297 56.400 0.055 0.000 0.806 263 E CB -0.005 29.729 29.700 0.057 0.000 0.750 263 E HN 0.316 nan 8.360 nan 0.000 0.458 264 D N 0.635 121.103 120.400 0.114 0.000 2.144 264 D HA -0.112 4.528 4.640 -0.000 0.000 0.200 264 D C 2.030 178.431 176.300 0.169 0.000 0.978 264 D CA 0.734 54.825 54.000 0.152 0.000 0.833 264 D CB -0.089 40.824 40.800 0.189 0.000 0.961 264 D HN 0.149 nan 8.370 nan 0.000 0.470 265 L N 0.074 121.389 121.223 0.154 0.000 2.017 265 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 265 L C 2.422 179.396 176.870 0.174 0.000 1.073 265 L CA 0.506 55.444 54.840 0.163 0.000 0.745 265 L CB -0.356 41.799 42.059 0.160 0.000 0.894 265 L HN 0.084 nan 8.230 nan 0.000 0.432 266 L N 0.246 121.583 121.223 0.191 0.000 2.017 266 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 266 L C 2.653 179.622 176.870 0.164 0.000 1.073 266 L CA 2.033 56.987 54.840 0.190 0.000 0.745 266 L CB -0.680 41.578 42.059 0.330 0.000 0.894 266 L HN 0.158 nan 8.230 nan 0.000 0.432 267 A N -1.165 121.762 122.820 0.178 0.000 1.933 267 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 267 A C 2.262 179.943 177.584 0.161 0.000 1.175 267 A CA 1.854 53.985 52.037 0.156 0.000 0.628 267 A CB -1.140 17.950 19.000 0.150 0.000 0.814 267 A HN 0.543 nan 8.150 nan 0.000 0.444 268 F N 0.505 120.481 119.950 0.044 0.000 2.146 268 F HA -0.096 4.431 4.527 -0.000 0.000 0.298 268 F C 1.865 177.672 175.800 0.011 0.000 1.096 268 F CA 1.594 59.608 58.000 0.025 0.000 1.275 268 F CB -0.297 38.711 39.000 0.014 0.000 1.008 268 F HN 0.133 nan 8.300 nan 0.000 0.480 269 L N 0.077 121.291 121.223 -0.016 0.000 2.131 269 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 269 L C 2.097 178.946 176.870 -0.035 0.000 1.092 269 L CA 1.480 56.247 54.840 -0.120 0.000 0.759 269 L CB -0.571 41.339 42.059 -0.248 0.000 0.903 269 L HN 0.059 nan 8.230 nan 0.000 0.435 270 K N 0.035 120.454 120.400 0.033 0.000 2.444 270 K HA 0.016 4.336 4.320 -0.000 0.000 0.193 270 K C 0.795 177.395 176.600 -0.001 0.000 1.024 270 K CA -0.274 56.051 56.287 0.062 0.000 1.077 270 K CB 0.061 32.625 32.500 0.106 0.000 0.833 270 K HN 0.358 nan 8.250 nan 0.000 0.517 271 R N 0.000 120.459 120.500 -0.068 0.000 2.786 271 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 271 R CA 0.000 56.056 56.100 -0.074 0.000 0.921 271 R CB 0.000 30.198 30.300 -0.171 0.000 0.687 271 R HN 0.000 nan 8.270 nan 0.000 0.535