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 2bc4_1_C DATA FIRST_RESID 12 DATA SEQUENCE DLQNHTFLHT VYcQDGSPSV GLSEAYDEDQ LFFFDFSQNT RVPRLPEFAD DATA SEQUENCE WAQEQGDAPA ILFDKEFcEW MIQQIGPKLD GKIPVSRGFP IAEVFTLKPL DATA SEQUENCE EFGKPNTLVc FVSNLFPPML TVNWQHHSVP VEGFGPTFVS AVDGLSFQAF DATA SEQUENCE SYLNFTPEPS DIFScIVTHE IDRYTAIAYW VPRNALPSDL LEDYK 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 12 D HA 0.000 nan 4.640 nan 0.000 0.175 12 D C 0.000 176.300 176.300 -0.000 0.000 2.045 12 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 12 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 13 L N 0.817 122.044 121.223 0.005 0.000 2.912 13 L HA -0.175 4.165 4.340 -0.000 0.000 0.582 13 L C 0.515 177.377 176.870 -0.013 0.000 1.001 13 L CA 0.737 55.584 54.840 0.011 0.000 1.305 13 L CB -1.158 40.913 42.059 0.019 0.000 1.620 13 L HN 0.565 nan 8.230 nan 0.000 0.785 14 Q N 2.811 122.592 119.800 -0.032 0.000 2.368 14 Q HA 0.442 4.782 4.340 -0.000 0.000 0.237 14 Q C -0.095 175.783 176.000 -0.205 0.000 0.987 14 Q CA -0.707 55.023 55.803 -0.122 0.000 0.896 14 Q CB 1.194 29.832 28.738 -0.166 0.000 1.241 14 Q HN 0.607 nan 8.270 nan 0.000 0.485 15 N N 0.725 119.281 118.700 -0.240 0.000 2.463 15 N HA 0.313 5.053 4.740 -0.000 0.000 0.270 15 N C -1.076 174.164 175.510 -0.450 0.000 1.205 15 N CA -0.220 52.708 53.050 -0.205 0.000 0.974 15 N CB 0.847 39.273 38.487 -0.102 0.000 1.197 15 N HN 0.561 nan 8.380 nan 0.000 0.504 16 H N -1.307 117.768 119.070 0.007 0.000 2.930 16 H HA 0.357 4.913 4.556 -0.000 0.000 0.371 16 H C -0.745 174.574 175.328 -0.015 0.000 1.169 16 H CA -0.559 55.461 56.048 -0.047 0.000 1.157 16 H CB 1.638 31.414 29.762 0.023 0.000 1.789 16 H HN 0.268 nan 8.280 nan 0.000 0.547 17 T N 2.524 117.103 114.554 0.041 0.000 2.771 17 T HA 0.235 4.585 4.350 -0.000 0.000 0.281 17 T C -1.062 173.728 174.700 0.149 0.000 0.982 17 T CA -0.521 61.623 62.100 0.073 0.000 0.978 17 T CB 0.368 69.241 68.868 0.008 0.000 0.930 17 T HN 0.279 nan 8.240 nan 0.000 0.447 18 F N 5.012 125.011 119.950 0.082 0.000 2.361 18 F HA 0.625 5.152 4.527 -0.000 0.000 0.364 18 F C -1.026 174.847 175.800 0.121 0.000 1.117 18 F CA -1.639 56.436 58.000 0.124 0.000 1.071 18 F CB 0.544 39.620 39.000 0.127 0.000 1.188 18 F HN 0.334 nan 8.300 nan 0.000 0.464 19 L N 7.311 128.302 121.223 -0.387 0.000 2.282 19 L HA 0.387 4.727 4.340 -0.000 0.000 0.288 19 L C -1.257 175.373 176.870 -0.400 0.000 1.033 19 L CA -0.213 54.468 54.840 -0.266 0.000 0.807 19 L CB 0.710 42.697 42.059 -0.120 0.000 1.209 19 L HN 0.648 nan 8.230 nan 0.000 0.423 20 H N 3.965 122.866 119.070 -0.282 0.000 2.866 20 H HA 0.404 4.960 4.556 -0.000 0.000 0.287 20 H C -1.408 173.944 175.328 0.040 0.000 1.106 20 H CA -0.378 55.590 56.048 -0.134 0.000 1.396 20 H CB 0.828 30.572 29.762 -0.031 0.000 1.469 20 H HN 0.652 nan 8.280 nan 0.000 0.500 21 T N 5.455 119.993 114.554 -0.027 0.000 2.770 21 T HA 0.229 4.579 4.350 -0.000 0.000 0.297 21 T C 0.096 174.922 174.700 0.210 0.000 0.997 21 T CA -0.515 61.656 62.100 0.119 0.000 0.949 21 T CB 1.339 70.288 68.868 0.135 0.000 0.941 21 T HN 0.255 nan 8.240 nan 0.000 0.457 22 V N 5.845 125.886 119.914 0.211 0.000 2.383 22 V HA 0.538 4.658 4.120 -0.000 0.000 0.275 22 V C -0.616 175.652 176.094 0.290 0.000 1.036 22 V CA -0.684 61.733 62.300 0.197 0.000 0.889 22 V CB 0.025 31.950 31.823 0.170 0.000 0.985 22 V HN 0.878 nan 8.190 nan 0.000 0.459 23 Y N 3.397 123.788 120.300 0.152 0.000 2.581 23 Y HA 0.879 5.429 4.550 -0.000 0.000 0.345 23 Y C -0.236 175.691 175.900 0.045 0.000 1.036 23 Y CA -1.344 56.843 58.100 0.145 0.000 1.042 23 Y CB 1.483 40.118 38.460 0.292 0.000 1.289 23 Y HN 0.680 nan 8.280 nan 0.000 0.471 24 c N 0.837 119.483 118.600 0.076 0.000 3.241 24 c HA 0.951 5.521 4.570 -0.000 0.000 0.312 24 c C -1.274 172.807 174.090 -0.014 0.000 1.350 24 c CA -0.522 55.764 56.329 -0.071 0.000 1.415 24 c CB 1.439 43.880 42.510 -0.116 0.000 1.770 24 c HN 1.316 nan 8.230 nan 0.000 0.466 25 Q N -0.218 119.540 119.800 -0.070 0.000 2.738 25 Q HA 0.436 4.776 4.340 -0.000 0.000 0.301 25 Q C -2.050 173.896 176.000 -0.091 0.000 0.901 25 Q CA -0.500 55.257 55.803 -0.076 0.000 0.756 25 Q CB 1.152 29.828 28.738 -0.103 0.000 1.463 25 Q HN 0.683 nan 8.270 nan 0.000 0.432 26 D N 0.581 120.929 120.400 -0.088 0.000 2.422 26 D HA 0.485 5.124 4.640 -0.000 0.000 0.227 26 D C 0.082 176.327 176.300 -0.090 0.000 1.190 26 D CA 1.228 55.176 54.000 -0.086 0.000 0.905 26 D CB 0.867 41.621 40.800 -0.076 0.000 1.034 26 D HN 0.805 nan 8.370 nan 0.000 0.507 27 G N 0.827 109.575 108.800 -0.087 0.000 2.357 27 G HA2 0.041 4.001 3.960 -0.000 0.000 0.289 27 G HA3 0.041 4.001 3.960 -0.000 0.000 0.289 27 G C -1.257 173.594 174.900 -0.082 0.000 1.302 27 G CA -0.801 44.247 45.100 -0.086 0.000 0.936 27 G HN 0.284 nan 8.290 nan 0.000 0.513 28 S N 0.590 116.244 115.700 -0.076 0.000 2.454 28 S HA 0.793 5.263 4.470 -0.000 0.000 0.306 28 S C -2.538 172.022 174.600 -0.065 0.000 1.100 28 S CA -1.038 57.124 58.200 -0.063 0.000 1.087 28 S CB 1.424 64.595 63.200 -0.049 0.000 1.019 28 S HN 0.492 nan 8.310 nan 0.000 0.480 29 P HA 0.211 nan 4.420 nan 0.000 0.279 29 P C 0.469 177.722 177.300 -0.079 0.000 1.239 29 P CA -0.417 62.657 63.100 -0.044 0.000 0.789 29 P CB 0.955 32.648 31.700 -0.013 0.000 0.933 30 S N 1.619 117.265 115.700 -0.090 0.000 2.423 30 S HA 0.008 4.478 4.470 -0.000 0.000 0.231 30 S C 0.716 175.207 174.600 -0.181 0.000 1.014 30 S CA 0.589 58.718 58.200 -0.120 0.000 0.965 30 S CB -0.282 62.853 63.200 -0.110 0.000 0.785 30 S HN 0.367 nan 8.310 nan 0.000 0.495 31 V N -0.535 119.236 119.914 -0.239 0.000 3.087 31 V HA 0.756 4.876 4.120 -0.000 0.000 0.306 31 V C -0.419 175.434 176.094 -0.401 0.000 1.187 31 V CA 0.181 62.238 62.300 -0.405 0.000 0.999 31 V CB 1.673 33.147 31.823 -0.582 0.000 1.049 31 V HN 0.583 nan 8.190 nan 0.000 0.431 32 G N 3.363 111.788 108.800 -0.626 0.000 2.660 32 G HA2 0.696 4.656 3.960 -0.000 0.000 0.290 32 G HA3 0.696 4.656 3.960 -0.000 0.000 0.290 32 G C -2.348 172.439 174.900 -0.188 0.000 1.432 32 G CA -0.569 44.297 45.100 -0.390 0.000 0.807 32 G HN 1.337 nan 8.290 nan 0.000 0.485 33 L N 0.530 121.920 121.223 0.279 0.000 2.528 33 L HA 0.804 5.144 4.340 -0.000 0.000 0.267 33 L C -0.710 176.382 176.870 0.370 0.000 0.961 33 L CA -0.640 54.370 54.840 0.283 0.000 0.866 33 L CB 1.782 43.957 42.059 0.194 0.000 1.248 33 L HN 0.630 nan 8.230 nan 0.000 0.404 34 S N 3.723 119.644 115.700 0.368 0.000 2.482 34 S HA 0.780 5.250 4.470 -0.000 0.000 0.303 34 S C -1.018 173.677 174.600 0.158 0.000 1.091 34 S CA -0.434 57.973 58.200 0.346 0.000 1.057 34 S CB 1.159 64.594 63.200 0.391 0.000 1.031 34 S HN 0.727 nan 8.310 nan 0.000 0.485 35 E N 1.593 121.901 120.200 0.179 0.000 2.248 35 E HA 0.722 5.072 4.350 -0.000 0.000 0.267 35 E C -1.062 175.555 176.600 0.027 0.000 0.877 35 E CA -0.957 55.461 56.400 0.030 0.000 0.759 35 E CB 2.050 31.864 29.700 0.189 0.000 1.182 35 E HN 0.649 nan 8.360 nan 0.000 0.418 36 A N 2.215 124.973 122.820 -0.103 0.000 2.539 36 A HA 0.509 4.829 4.320 -0.000 0.000 0.296 36 A C -2.045 175.572 177.584 0.055 0.000 1.073 36 A CA -0.631 51.408 52.037 0.003 0.000 0.700 36 A CB 1.117 20.132 19.000 0.025 0.000 1.296 36 A HN 0.637 nan 8.150 nan 0.000 0.405 37 Y N 2.167 122.468 120.300 0.003 0.000 2.356 37 Y HA 0.462 5.012 4.550 -0.000 0.000 0.334 37 Y C 0.350 176.275 175.900 0.042 0.000 0.958 37 Y CA -0.138 57.992 58.100 0.051 0.000 1.196 37 Y CB 0.291 38.744 38.460 -0.012 0.000 1.137 37 Y HN 1.013 nan 8.280 nan 0.000 0.485 38 D N 1.998 122.184 120.400 -0.358 0.000 3.771 38 D HA -0.303 4.337 4.640 -0.000 0.000 0.145 38 D C 0.837 177.078 176.300 -0.099 0.000 0.892 38 D CA 1.956 55.789 54.000 -0.279 0.000 1.080 38 D CB -0.246 40.303 40.800 -0.418 0.000 0.498 38 D HN 0.771 nan 8.370 nan 0.000 0.499 39 E N 1.445 121.611 120.200 -0.057 0.000 2.478 39 E HA 0.048 4.398 4.350 -0.000 0.000 0.194 39 E C -0.056 176.575 176.600 0.052 0.000 1.045 39 E CA 0.592 56.999 56.400 0.010 0.000 0.868 39 E CB 0.075 29.785 29.700 0.017 0.000 0.885 39 E HN 0.415 nan 8.360 nan 0.000 0.505 40 D N 1.484 121.919 120.400 0.057 0.000 2.185 40 D HA 0.112 4.752 4.640 -0.000 0.000 0.247 40 D C -0.163 176.192 176.300 0.091 0.000 1.027 40 D CA -0.381 53.665 54.000 0.077 0.000 0.861 40 D CB 1.752 42.605 40.800 0.088 0.000 1.202 40 D HN -0.091 nan 8.370 nan 0.000 0.453 41 Q N 2.054 121.908 119.800 0.089 0.000 2.313 41 Q HA 0.140 4.480 4.340 -0.000 0.000 0.266 41 Q C 0.204 176.242 176.000 0.063 0.000 0.989 41 Q CA -0.128 55.739 55.803 0.107 0.000 0.890 41 Q CB 1.020 29.858 28.738 0.167 0.000 1.200 41 Q HN 0.527 nan 8.270 nan 0.000 0.396 42 L N 3.528 124.732 121.223 -0.031 0.000 2.262 42 L HA 0.262 4.602 4.340 -0.000 0.000 0.197 42 L C -0.307 176.265 176.870 -0.496 0.000 1.073 42 L CA 0.356 54.955 54.840 -0.401 0.000 0.800 42 L CB 0.418 42.150 42.059 -0.546 0.000 0.987 42 L HN 0.572 nan 8.230 nan 0.000 0.470 43 F N -1.584 118.507 119.950 0.235 0.000 2.643 43 F HA 0.448 4.975 4.527 -0.000 0.000 0.314 43 F C -0.664 175.332 175.800 0.328 0.000 1.096 43 F CA -1.254 56.885 58.000 0.232 0.000 0.953 43 F CB 1.744 40.856 39.000 0.187 0.000 1.345 43 F HN -0.186 nan 8.300 nan 0.000 0.468 44 F N 0.323 120.532 119.950 0.433 0.000 2.591 44 F HA 0.705 5.232 4.527 -0.000 0.000 0.309 44 F C -1.907 174.040 175.800 0.244 0.000 1.098 44 F CA -1.803 56.394 58.000 0.329 0.000 0.937 44 F CB 1.073 40.266 39.000 0.323 0.000 1.250 44 F HN 0.324 nan 8.300 nan 0.000 0.447 45 F N 3.356 123.417 119.950 0.185 0.000 2.404 45 F HA 0.355 4.882 4.527 -0.000 0.000 0.345 45 F C -0.001 175.717 175.800 -0.135 0.000 1.110 45 F CA -0.185 57.706 58.000 -0.181 0.000 1.130 45 F CB 0.747 39.461 39.000 -0.476 0.000 1.129 45 F HN 0.653 nan 8.300 nan 0.000 0.500 46 D N 5.833 125.885 120.400 -0.580 0.000 2.443 46 D HA 0.087 4.727 4.640 -0.000 0.000 0.221 46 D C 0.596 176.687 176.300 -0.349 0.000 1.097 46 D CA -0.093 53.774 54.000 -0.222 0.000 0.865 46 D CB 0.312 41.005 40.800 -0.178 0.000 1.034 46 D HN 0.457 nan 8.370 nan 0.000 0.511 47 F N 1.392 121.439 119.950 0.162 0.000 2.293 47 F HA -0.151 4.376 4.527 -0.000 0.000 0.300 47 F C 2.708 178.568 175.800 0.101 0.000 1.086 47 F CA 0.811 58.948 58.000 0.229 0.000 1.375 47 F CB -0.045 39.091 39.000 0.227 0.000 1.045 47 F HN 0.370 nan 8.300 nan 0.000 0.516 48 S N -1.012 114.808 115.700 0.200 0.000 2.453 48 S HA -0.153 4.317 4.470 -0.000 0.000 0.231 48 S C 1.676 176.304 174.600 0.048 0.000 1.005 48 S CA 0.806 59.076 58.200 0.117 0.000 0.949 48 S CB -0.161 63.093 63.200 0.090 0.000 0.774 48 S HN 0.344 nan 8.310 nan 0.000 0.510 49 Q N 1.815 121.604 119.800 -0.019 0.000 2.217 49 Q HA 0.300 4.640 4.340 -0.000 0.000 0.217 49 Q C 0.074 175.992 176.000 -0.138 0.000 0.844 49 Q CA -0.040 55.716 55.803 -0.078 0.000 0.957 49 Q CB -0.292 28.379 28.738 -0.113 0.000 1.127 49 Q HN 0.682 nan 8.270 nan 0.000 0.503 50 N N 0.078 118.693 118.700 -0.143 0.000 2.696 50 N HA -0.211 4.529 4.740 -0.000 0.000 0.256 50 N C -1.441 173.842 175.510 -0.378 0.000 1.031 50 N CA 1.054 54.031 53.050 -0.122 0.000 0.730 50 N CB -0.638 37.868 38.487 0.032 0.000 0.894 50 N HN 0.273 nan 8.380 nan 0.000 0.544 51 T N -0.022 113.922 114.554 -1.017 0.000 2.907 51 T HA 0.272 4.622 4.350 -0.000 0.000 0.344 51 T C -1.119 172.895 174.700 -1.143 0.000 1.675 51 T CA -0.634 60.949 62.100 -0.863 0.000 1.076 51 T CB 1.143 69.763 68.868 -0.412 0.000 1.483 51 T HN 0.315 nan 8.240 nan 0.000 0.487 52 R N 1.759 121.896 120.500 -0.605 0.000 2.441 52 R HA 0.618 4.958 4.340 -0.000 0.000 0.284 52 R C -0.753 175.324 176.300 -0.371 0.000 1.070 52 R CA -0.554 55.309 56.100 -0.396 0.000 1.047 52 R CB 1.136 31.249 30.300 -0.311 0.000 1.016 52 R HN 0.382 nan 8.270 nan 0.000 0.477 53 V N 5.706 125.359 119.914 -0.435 0.000 2.448 53 V HA 0.305 4.425 4.120 -0.000 0.000 0.295 53 V C -1.986 174.088 176.094 -0.034 0.000 1.025 53 V CA -2.053 59.981 62.300 -0.442 0.000 0.859 53 V CB 1.758 32.892 31.823 -1.148 0.000 0.988 53 V HN 0.742 nan 8.190 nan 0.000 0.431 54 P HA 0.203 nan 4.420 nan 0.000 0.275 54 P C 0.094 177.543 177.300 0.248 0.000 1.227 54 P CA -0.385 62.950 63.100 0.392 0.000 0.781 54 P CB 1.600 33.508 31.700 0.345 0.000 0.906 55 R N 2.716 123.362 120.500 0.244 0.000 2.092 55 R HA 0.043 4.383 4.340 -0.000 0.000 0.231 55 R C 0.232 176.464 176.300 -0.113 0.000 1.119 55 R CA 1.637 57.785 56.100 0.079 0.000 0.970 55 R CB -0.648 29.680 30.300 0.046 0.000 0.864 55 R HN 0.387 nan 8.270 nan 0.000 0.440 56 L N -0.470 120.632 121.223 -0.200 0.000 2.370 56 L HA 0.445 4.785 4.340 -0.000 0.000 0.266 56 L C -1.891 174.747 176.870 -0.387 0.000 1.002 56 L CA -2.612 51.958 54.840 -0.450 0.000 0.818 56 L CB 2.162 43.685 42.059 -0.894 0.000 1.325 56 L HN -0.132 nan 8.230 nan 0.000 0.418 57 P HA -0.203 nan 4.420 nan 0.000 0.216 57 P C 0.985 178.121 177.300 -0.273 0.000 1.153 57 P CA 1.343 64.319 63.100 -0.206 0.000 0.858 57 P CB 0.199 31.799 31.700 -0.167 0.000 0.789 58 E N -0.928 119.023 120.200 -0.414 0.000 2.396 58 E HA -0.172 4.178 4.350 -0.000 0.000 0.200 58 E C 1.051 177.416 176.600 -0.392 0.000 1.023 58 E CA 0.916 57.065 56.400 -0.419 0.000 0.857 58 E CB -1.129 28.327 29.700 -0.406 0.000 0.775 58 E HN 0.363 nan 8.360 nan 0.000 0.525 59 F N 0.124 119.928 119.950 -0.243 0.000 2.695 59 F HA 0.402 4.929 4.527 -0.000 0.000 0.303 59 F C 2.326 178.129 175.800 0.005 0.000 1.091 59 F CA -0.382 57.542 58.000 -0.126 0.000 1.300 59 F CB 0.375 39.385 39.000 0.016 0.000 1.071 59 F HN 0.093 nan 8.300 nan 0.000 0.578 60 A N 0.747 123.581 122.820 0.023 0.000 1.883 60 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 60 A C 1.927 179.503 177.584 -0.014 0.000 1.186 60 A CA 2.151 54.202 52.037 0.024 0.000 0.624 60 A CB -0.623 18.344 19.000 -0.056 0.000 0.822 60 A HN 0.197 nan 8.150 nan 0.000 0.444 61 D N -1.121 119.174 120.400 -0.175 0.000 2.149 61 D HA -0.153 4.487 4.640 -0.000 0.000 0.198 61 D C 1.597 177.907 176.300 0.018 0.000 0.990 61 D CA 0.978 54.885 54.000 -0.154 0.000 0.839 61 D CB -0.271 40.353 40.800 -0.293 0.000 0.948 61 D HN 0.731 nan 8.370 nan 0.000 0.460 62 W N 0.883 122.282 121.300 0.165 0.000 2.800 62 W HA 0.258 4.917 4.660 -0.000 0.000 0.249 62 W C 2.115 178.633 176.519 -0.000 0.000 1.294 62 W CA 0.037 57.476 57.345 0.157 0.000 1.402 62 W CB -0.901 28.750 29.460 0.318 0.000 1.126 62 W HN -0.056 nan 8.180 nan 0.000 0.652 63 A N 0.117 123.041 122.820 0.174 0.000 2.067 63 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 63 A C 2.051 179.545 177.584 -0.150 0.000 1.156 63 A CA 0.854 52.773 52.037 -0.196 0.000 0.683 63 A CB -0.289 18.718 19.000 0.012 0.000 0.808 63 A HN 0.065 nan 8.150 nan 0.000 0.455 64 Q N 0.572 120.348 119.800 -0.039 0.000 2.050 64 Q HA -0.114 4.225 4.340 -0.000 0.000 0.202 64 Q C 0.766 176.749 176.000 -0.028 0.000 0.980 64 Q CA 0.595 56.377 55.803 -0.034 0.000 0.840 64 Q CB -0.680 28.054 28.738 -0.005 0.000 0.898 64 Q HN 0.792 nan 8.270 nan 0.000 0.424 65 E N 1.500 121.695 120.200 -0.007 0.000 3.056 65 E HA -0.207 4.143 4.350 -0.000 0.000 0.264 65 E C 0.135 176.731 176.600 -0.007 0.000 0.899 65 E CA 0.363 56.762 56.400 -0.002 0.000 0.966 65 E CB 0.427 30.128 29.700 0.001 0.000 0.913 65 E HN 0.105 nan 8.360 nan 0.000 0.522 66 Q N 3.246 123.051 119.800 0.008 0.000 2.247 66 Q HA 0.181 4.521 4.340 -0.000 0.000 0.204 66 Q C 1.441 177.455 176.000 0.023 0.000 0.872 66 Q CA 0.697 56.514 55.803 0.023 0.000 0.951 66 Q CB 0.235 28.986 28.738 0.022 0.000 1.099 66 Q HN 0.743 nan 8.270 nan 0.000 0.501 67 G N 0.182 108.988 108.800 0.010 0.000 2.479 67 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.220 67 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.220 67 G C 0.918 175.822 174.900 0.007 0.000 1.115 67 G CA 0.994 46.095 45.100 0.003 0.000 0.757 67 G HN 0.322 nan 8.290 nan 0.000 0.560 68 D N -0.112 120.301 120.400 0.022 0.000 2.346 68 D HA 0.269 4.909 4.640 -0.000 0.000 0.206 68 D C 2.634 178.953 176.300 0.032 0.000 1.001 68 D CA 0.664 54.679 54.000 0.026 0.000 0.871 68 D CB -0.076 40.752 40.800 0.047 0.000 0.943 68 D HN 0.192 nan 8.370 nan 0.000 0.518 69 A N 2.329 125.177 122.820 0.047 0.000 1.899 69 A HA -0.261 4.059 4.320 -0.000 0.000 0.230 69 A C -0.076 177.543 177.584 0.059 0.000 1.593 69 A CA 2.678 54.750 52.037 0.058 0.000 0.728 69 A CB -2.047 16.995 19.000 0.070 0.000 0.848 69 A HN 0.284 nan 8.150 nan 0.000 0.490 70 P HA -0.160 nan 4.420 nan 0.000 0.215 70 P C 1.627 178.983 177.300 0.093 0.000 1.157 70 P CA 2.229 65.368 63.100 0.066 0.000 0.868 70 P CB -0.314 31.406 31.700 0.034 0.000 0.788 71 A N 0.222 123.078 122.820 0.059 0.000 1.877 71 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 71 A C 2.468 180.148 177.584 0.160 0.000 1.186 71 A CA 1.627 53.712 52.037 0.078 0.000 0.620 71 A CB -1.582 17.426 19.000 0.014 0.000 0.822 71 A HN 0.122 nan 8.150 nan 0.000 0.443 72 I N -0.884 119.752 120.570 0.110 0.000 2.163 72 I HA -0.252 3.918 4.170 -0.000 0.000 0.243 72 I C 2.475 178.667 176.117 0.125 0.000 1.085 72 I CA 1.435 62.792 61.300 0.095 0.000 1.347 72 I CB -0.342 37.595 38.000 -0.106 0.000 1.044 72 I HN 0.403 nan 8.210 nan 0.000 0.408 73 L N 0.546 121.843 121.223 0.124 0.000 2.017 73 L HA -0.247 4.093 4.340 -0.000 0.000 0.208 73 L C 2.333 179.287 176.870 0.140 0.000 1.073 73 L CA 1.796 56.715 54.840 0.130 0.000 0.745 73 L CB -0.828 41.305 42.059 0.124 0.000 0.894 73 L HN 0.163 nan 8.230 nan 0.000 0.432 74 F N 0.590 120.571 119.950 0.052 0.000 2.069 74 F HA -0.265 4.262 4.527 -0.000 0.000 0.298 74 F C 2.204 178.064 175.800 0.101 0.000 1.113 74 F CA 2.197 60.228 58.000 0.052 0.000 1.214 74 F CB -0.454 38.555 39.000 0.015 0.000 0.978 74 F HN 0.204 nan 8.300 nan 0.000 0.474 75 D N 0.435 120.989 120.400 0.257 0.000 2.117 75 D HA -0.212 4.428 4.640 -0.000 0.000 0.197 75 D C 2.198 178.556 176.300 0.095 0.000 0.987 75 D CA 1.404 55.529 54.000 0.209 0.000 0.829 75 D CB -0.501 40.473 40.800 0.290 0.000 0.961 75 D HN 0.379 nan 8.370 nan 0.000 0.460 76 K N 1.096 121.525 120.400 0.048 0.000 2.009 76 K HA -0.184 4.136 4.320 -0.000 0.000 0.210 76 K C 1.817 178.370 176.600 -0.078 0.000 1.049 76 K CA 1.366 57.613 56.287 -0.066 0.000 0.929 76 K CB 0.038 32.473 32.500 -0.109 0.000 0.714 76 K HN 0.106 nan 8.250 nan 0.000 0.440 77 E N -0.310 119.857 120.200 -0.055 0.000 2.110 77 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 77 E C 1.968 178.570 176.600 0.003 0.000 0.988 77 E CA 1.048 57.425 56.400 -0.039 0.000 0.804 77 E CB -0.237 29.437 29.700 -0.044 0.000 0.745 77 E HN 0.326 nan 8.360 nan 0.000 0.458 78 F N 1.383 121.196 119.950 -0.228 0.000 2.186 78 F HA -0.192 4.335 4.527 -0.000 0.000 0.299 78 F C 2.385 178.218 175.800 0.056 0.000 1.090 78 F CA 0.816 58.712 58.000 -0.174 0.000 1.307 78 F CB -0.584 38.184 39.000 -0.386 0.000 1.019 78 F HN 0.046 nan 8.300 nan 0.000 0.489 79 c N 1.024 119.580 118.600 -0.073 0.000 2.436 79 c HA -0.175 4.395 4.570 -0.000 0.000 0.277 79 c C 2.767 176.779 174.090 -0.130 0.000 1.241 79 c CA 1.793 58.054 56.329 -0.113 0.000 1.721 79 c CB -1.220 41.274 42.510 -0.026 0.000 2.043 79 c HN 0.585 nan 8.230 nan 0.000 0.472 80 E N -1.183 118.959 120.200 -0.098 0.000 2.106 80 E HA -0.249 4.101 4.350 -0.000 0.000 0.192 80 E C 1.822 178.368 176.600 -0.089 0.000 0.984 80 E CA 1.544 57.883 56.400 -0.101 0.000 0.806 80 E CB -0.396 29.247 29.700 -0.095 0.000 0.750 80 E HN 0.895 nan 8.360 nan 0.000 0.458 81 W N 1.622 122.791 121.300 -0.218 0.000 2.335 81 W HA -0.221 4.438 4.660 -0.000 0.000 0.311 81 W C 2.056 178.432 176.519 -0.239 0.000 1.213 81 W CA 1.750 58.973 57.345 -0.203 0.000 1.274 81 W CB -0.166 29.174 29.460 -0.200 0.000 1.148 81 W HN -0.058 nan 8.180 nan 0.000 0.498 82 M N -0.177 119.285 119.600 -0.230 0.000 2.108 82 M HA -0.269 4.211 4.480 -0.000 0.000 0.261 82 M C 1.890 177.982 176.300 -0.347 0.000 1.066 82 M CA 1.450 56.529 55.300 -0.368 0.000 1.107 82 M CB -0.789 31.655 32.600 -0.259 0.000 1.356 82 M HN -0.002 nan 8.290 nan 0.000 0.406 83 I N 0.047 120.469 120.570 -0.248 0.000 2.252 83 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 83 I C 2.269 178.244 176.117 -0.235 0.000 1.102 83 I CA 1.651 62.834 61.300 -0.195 0.000 1.385 83 I CB -1.170 36.745 38.000 -0.142 0.000 1.064 83 I HN 0.328 nan 8.210 nan 0.000 0.414 84 Q N 0.096 119.722 119.800 -0.291 0.000 1.969 84 Q HA -0.134 4.206 4.340 -0.000 0.000 0.198 84 Q C 2.345 178.114 176.000 -0.386 0.000 0.978 84 Q CA 1.335 56.964 55.803 -0.291 0.000 0.830 84 Q CB -0.128 28.456 28.738 -0.257 0.000 0.896 84 Q HN 0.358 nan 8.270 nan 0.000 0.431 85 Q N -0.231 119.167 119.800 -0.669 0.000 2.016 85 Q HA -0.034 4.306 4.340 -0.000 0.000 0.200 85 Q C 0.563 176.239 176.000 -0.541 0.000 0.978 85 Q CA 0.811 56.174 55.803 -0.734 0.000 0.833 85 Q CB -0.029 27.853 28.738 -1.428 0.000 0.895 85 Q HN 0.292 nan 8.270 nan 0.000 0.427 86 I N -1.009 119.209 120.570 -0.587 0.000 2.713 86 I HA 0.333 4.503 4.170 -0.000 0.000 0.300 86 I C 1.482 177.462 176.117 -0.229 0.000 1.009 86 I CA 0.839 61.944 61.300 -0.324 0.000 1.305 86 I CB 0.663 38.509 38.000 -0.257 0.000 1.430 86 I HN 0.465 nan 8.210 nan 0.000 0.546 87 G N 5.298 114.013 108.800 -0.142 0.000 3.349 87 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.202 87 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.202 87 G C -1.622 173.224 174.900 -0.090 0.000 1.588 87 G CA -0.027 45.009 45.100 -0.106 0.000 1.198 87 G HN 0.417 nan 8.290 nan 0.000 0.588 88 P HA 0.057 nan 4.420 nan 0.000 0.219 88 P C 1.626 178.886 177.300 -0.067 0.000 1.146 88 P CA 1.708 64.757 63.100 -0.084 0.000 0.808 88 P CB -0.142 31.500 31.700 -0.096 0.000 0.779 89 K N -1.110 119.245 120.400 -0.075 0.000 2.116 89 K HA 0.006 4.326 4.320 -0.000 0.000 0.203 89 K C 1.748 178.325 176.600 -0.039 0.000 1.052 89 K CA 0.879 57.134 56.287 -0.054 0.000 0.952 89 K CB -0.402 32.064 32.500 -0.057 0.000 0.729 89 K HN 0.102 nan 8.250 nan 0.000 0.446 90 L N 1.188 122.386 121.223 -0.042 0.000 2.209 90 L HA -0.004 4.336 4.340 -0.000 0.000 0.207 90 L C 0.390 177.246 176.870 -0.023 0.000 1.094 90 L CA 0.922 55.746 54.840 -0.026 0.000 0.790 90 L CB -1.032 41.014 42.059 -0.023 0.000 0.932 90 L HN 0.185 nan 8.230 nan 0.000 0.447 91 D N 0.311 120.692 120.400 -0.031 0.000 2.662 91 D HA 0.230 4.870 4.640 -0.000 0.000 0.237 91 D C 1.361 177.649 176.300 -0.021 0.000 1.154 91 D CA 1.471 55.454 54.000 -0.027 0.000 0.861 91 D CB 0.365 41.143 40.800 -0.036 0.000 1.146 91 D HN 0.447 nan 8.370 nan 0.000 0.518 92 G N 3.663 112.454 108.800 -0.015 0.000 2.358 92 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.224 92 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.224 92 G C 1.361 176.256 174.900 -0.008 0.000 1.073 92 G CA 0.588 45.681 45.100 -0.012 0.000 0.635 92 G HN 0.529 nan 8.290 nan 0.000 0.509 93 K N 0.693 121.088 120.400 -0.009 0.000 1.973 93 K HA 0.218 4.538 4.320 -0.000 0.000 0.210 93 K C 1.580 178.179 176.600 -0.003 0.000 1.045 93 K CA 1.748 58.031 56.287 -0.006 0.000 0.937 93 K CB -0.161 32.336 32.500 -0.006 0.000 0.721 93 K HN 0.802 nan 8.250 nan 0.000 0.438 94 I N 0.209 120.779 120.570 -0.001 0.000 2.562 94 I HA 0.419 4.589 4.170 -0.000 0.000 0.301 94 I C -2.589 173.530 176.117 0.005 0.000 1.003 94 I CA -2.895 58.407 61.300 0.002 0.000 1.127 94 I CB 0.756 38.759 38.000 0.005 0.000 1.304 94 I HN 0.024 nan 8.210 nan 0.000 0.446 95 P HA 0.147 nan 4.420 nan 0.000 0.271 95 P C -0.417 176.894 177.300 0.019 0.000 1.216 95 P CA -0.144 62.961 63.100 0.009 0.000 0.771 95 P CB 1.114 32.818 31.700 0.006 0.000 0.864 96 V N 2.841 122.771 119.914 0.028 0.000 2.470 96 V HA 0.026 4.146 4.120 -0.000 0.000 0.276 96 V C 1.279 177.416 176.094 0.072 0.000 1.040 96 V CA -0.041 62.290 62.300 0.052 0.000 1.008 96 V CB 0.651 32.503 31.823 0.048 0.000 0.990 96 V HN 0.763 nan 8.190 nan 0.000 0.477 97 S N 6.767 122.520 115.700 0.089 0.000 2.525 97 S HA 0.347 4.817 4.470 -0.000 0.000 0.285 97 S C 0.029 174.741 174.600 0.187 0.000 1.283 97 S CA -0.353 57.878 58.200 0.052 0.000 1.072 97 S CB -0.104 63.046 63.200 -0.082 0.000 0.867 97 S HN 0.886 nan 8.310 nan 0.000 0.492 98 R N 2.612 123.193 120.500 0.134 0.000 2.604 98 R HA 0.697 5.037 4.340 -0.000 0.000 0.270 98 R C -0.481 175.914 176.300 0.158 0.000 1.052 98 R CA -1.157 55.087 56.100 0.240 0.000 0.902 98 R CB 0.984 31.396 30.300 0.187 0.000 1.233 98 R HN 0.608 nan 8.270 nan 0.000 0.455 99 G N 2.563 111.479 108.800 0.194 0.000 2.566 99 G HA2 0.542 4.502 3.960 -0.000 0.000 0.311 99 G HA3 0.542 4.502 3.960 -0.000 0.000 0.311 99 G C -0.730 174.116 174.900 -0.091 0.000 1.322 99 G CA -1.101 43.987 45.100 -0.020 0.000 0.969 99 G HN 0.514 nan 8.290 nan 0.000 0.490 100 F N 2.011 121.882 119.950 -0.132 0.000 2.456 100 F HA 0.543 5.069 4.527 -0.000 0.000 0.358 100 F C -1.979 173.704 175.800 -0.196 0.000 1.095 100 F CA -3.025 54.828 58.000 -0.245 0.000 1.216 100 F CB 0.464 39.199 39.000 -0.441 0.000 1.125 100 F HN 0.180 nan 8.300 nan 0.000 0.549 101 P HA 0.234 nan 4.420 nan 0.000 0.275 101 P C -0.626 176.666 177.300 -0.013 0.000 1.227 101 P CA -0.010 62.979 63.100 -0.185 0.000 0.781 101 P CB 1.689 33.263 31.700 -0.210 0.000 0.906 102 I N 2.107 122.597 120.570 -0.134 0.000 2.389 102 I HA 0.465 4.635 4.170 -0.000 0.000 0.288 102 I C 0.292 176.321 176.117 -0.147 0.000 0.999 102 I CA -0.804 60.466 61.300 -0.050 0.000 1.129 102 I CB 1.736 39.699 38.000 -0.062 0.000 1.288 102 I HN 0.326 nan 8.210 nan 0.000 0.444 103 A N 6.302 129.068 122.820 -0.089 0.000 2.337 103 A HA 0.790 5.110 4.320 -0.000 0.000 0.329 103 A C -0.583 176.983 177.584 -0.030 0.000 1.146 103 A CA -0.459 51.497 52.037 -0.135 0.000 0.800 103 A CB 0.968 19.863 19.000 -0.176 0.000 1.220 103 A HN 0.799 nan 8.150 nan 0.000 0.472 104 E N 0.427 120.649 120.200 0.035 0.000 2.340 104 E HA 0.660 5.010 4.350 -0.000 0.000 0.273 104 E C -1.678 175.053 176.600 0.218 0.000 0.891 104 E CA -0.886 55.628 56.400 0.190 0.000 0.757 104 E CB 2.155 32.047 29.700 0.320 0.000 1.231 104 E HN 0.580 nan 8.360 nan 0.000 0.439 105 V N 3.851 123.922 119.914 0.262 0.000 2.656 105 V HA 0.844 4.964 4.120 -0.000 0.000 0.307 105 V C -1.744 174.577 176.094 0.379 0.000 1.051 105 V CA -0.475 61.923 62.300 0.164 0.000 0.893 105 V CB 1.049 32.961 31.823 0.149 0.000 0.999 105 V HN 0.738 nan 8.190 nan 0.000 0.426 106 F N 1.874 121.930 119.950 0.176 0.000 2.713 106 F HA 0.769 5.296 4.527 -0.000 0.000 0.311 106 F C -0.258 175.553 175.800 0.018 0.000 1.141 106 F CA -0.517 57.593 58.000 0.183 0.000 0.939 106 F CB 1.109 40.227 39.000 0.197 0.000 1.325 106 F HN 0.579 nan 8.300 nan 0.000 0.453 107 T N 0.001 114.672 114.554 0.195 0.000 2.910 107 T HA 0.319 4.669 4.350 -0.000 0.000 0.293 107 T C 0.628 175.451 174.700 0.205 0.000 1.015 107 T CA -0.564 61.562 62.100 0.043 0.000 1.094 107 T CB 1.610 70.515 68.868 0.062 0.000 0.968 107 T HN 0.879 nan 8.240 nan 0.000 0.521 108 L N 0.725 122.013 121.223 0.109 0.000 2.093 108 L HA 0.253 4.593 4.340 -0.000 0.000 0.208 108 L C 0.658 177.600 176.870 0.121 0.000 1.085 108 L CA 1.685 56.619 54.840 0.156 0.000 0.755 108 L CB -0.546 41.567 42.059 0.089 0.000 0.904 108 L HN 0.696 nan 8.230 nan 0.000 0.435 109 K N -1.104 119.336 120.400 0.067 0.000 2.350 109 K HA 0.468 4.788 4.320 -0.000 0.000 0.241 109 K C -2.481 174.149 176.600 0.050 0.000 0.994 109 K CA -2.162 54.149 56.287 0.040 0.000 0.839 109 K CB 1.106 33.600 32.500 -0.011 0.000 1.244 109 K HN -0.284 nan 8.250 nan 0.000 0.443 110 P HA -0.081 nan 4.420 nan 0.000 0.265 110 P C -0.930 176.380 177.300 0.017 0.000 1.187 110 P CA -0.345 62.780 63.100 0.043 0.000 0.766 110 P CB 0.336 32.048 31.700 0.020 0.000 0.820 111 L N 3.100 124.346 121.223 0.038 0.000 2.513 111 L HA 0.150 4.490 4.340 -0.000 0.000 0.272 111 L C 0.157 176.938 176.870 -0.148 0.000 1.187 111 L CA 0.787 55.615 54.840 -0.021 0.000 0.895 111 L CB -0.576 41.499 42.059 0.027 0.000 1.147 111 L HN 0.400 nan 8.230 nan 0.000 0.483 112 E N 5.135 125.227 120.200 -0.180 0.000 2.361 112 E HA 0.245 4.595 4.350 -0.000 0.000 0.270 112 E C -1.125 175.413 176.600 -0.104 0.000 0.911 112 E CA -0.588 55.717 56.400 -0.158 0.000 0.818 112 E CB 0.531 30.187 29.700 -0.075 0.000 1.332 112 E HN 0.544 nan 8.360 nan 0.000 0.402 113 F N 2.296 122.268 119.950 0.036 0.000 2.629 113 F HA 0.124 4.651 4.527 -0.000 0.000 0.369 113 F C 1.903 177.699 175.800 -0.006 0.000 1.125 113 F CA 1.687 59.707 58.000 0.033 0.000 1.330 113 F CB 0.713 39.749 39.000 0.059 0.000 1.071 113 F HN 0.886 nan 8.300 nan 0.000 0.595 114 G N 1.860 110.779 108.800 0.198 0.000 2.189 114 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.267 114 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.267 114 G C 0.072 174.970 174.900 -0.004 0.000 0.975 114 G CA 0.292 45.437 45.100 0.075 0.000 0.644 114 G HN 0.628 nan 8.290 nan 0.000 0.537 115 K N 0.999 121.374 120.400 -0.042 0.000 2.182 115 K HA 0.549 4.869 4.320 -0.000 0.000 0.262 115 K C -2.590 173.897 176.600 -0.189 0.000 0.957 115 K CA -2.404 53.825 56.287 -0.096 0.000 0.842 115 K CB 1.714 34.167 32.500 -0.079 0.000 1.099 115 K HN -0.072 nan 8.250 nan 0.000 0.438 116 P HA 0.004 nan 4.420 nan 0.000 0.262 116 P C -0.988 176.139 177.300 -0.288 0.000 1.182 116 P CA 0.151 63.102 63.100 -0.249 0.000 0.761 116 P CB 0.526 32.116 31.700 -0.183 0.000 0.795 117 N N 1.171 119.626 118.700 -0.409 0.000 3.316 117 N HA 0.521 5.261 4.740 -0.000 0.000 0.300 117 N C -1.482 173.893 175.510 -0.225 0.000 1.567 117 N CA -0.376 52.474 53.050 -0.334 0.000 0.821 117 N CB 1.848 40.076 38.487 -0.432 0.000 1.748 117 N HN 0.122 nan 8.380 nan 0.000 0.603 118 T N 0.890 115.399 114.554 -0.075 0.000 3.032 118 T HA 0.391 4.740 4.350 -0.000 0.000 0.312 118 T C -1.085 173.562 174.700 -0.088 0.000 1.078 118 T CA -0.449 61.627 62.100 -0.040 0.000 1.028 118 T CB 1.592 70.417 68.868 -0.072 0.000 1.091 118 T HN 0.242 nan 8.240 nan 0.000 0.457 119 L N 3.484 124.492 121.223 -0.358 0.000 2.292 119 L HA 0.623 4.963 4.340 -0.000 0.000 0.284 119 L C -0.446 176.240 176.870 -0.307 0.000 1.065 119 L CA -0.237 54.263 54.840 -0.567 0.000 0.806 119 L CB 1.269 42.662 42.059 -1.111 0.000 1.175 119 L HN 0.494 nan 8.230 nan 0.000 0.431 120 V N 3.109 122.820 119.914 -0.339 0.000 2.513 120 V HA 0.380 4.500 4.120 -0.000 0.000 0.299 120 V C -0.418 175.460 176.094 -0.359 0.000 1.035 120 V CA -0.712 61.349 62.300 -0.399 0.000 0.889 120 V CB 1.697 33.086 31.823 -0.723 0.000 0.988 120 V HN 0.865 nan 8.190 nan 0.000 0.440 121 c N 6.549 125.059 118.600 -0.150 0.000 2.316 121 c HA 0.624 5.194 4.570 -0.000 0.000 0.324 121 c C -0.489 173.503 174.090 -0.164 0.000 1.226 121 c CA -0.864 55.337 56.329 -0.213 0.000 1.450 121 c CB -0.709 41.502 42.510 -0.498 0.000 2.123 121 c HN 0.852 nan 8.230 nan 0.000 0.454 122 F N 6.513 126.313 119.950 -0.251 0.000 2.415 122 F HA 0.720 5.247 4.527 -0.000 0.000 0.348 122 F C -0.590 175.037 175.800 -0.288 0.000 1.119 122 F CA -0.436 57.337 58.000 -0.377 0.000 1.069 122 F CB 1.140 40.041 39.000 -0.165 0.000 1.124 122 F HN 0.360 nan 8.300 nan 0.000 0.472 123 V N 5.800 125.126 119.914 -0.980 0.000 2.448 123 V HA 0.489 4.609 4.120 -0.000 0.000 0.295 123 V C -0.414 175.066 176.094 -1.023 0.000 1.025 123 V CA -0.450 61.374 62.300 -0.793 0.000 0.859 123 V CB 1.314 32.870 31.823 -0.445 0.000 0.988 123 V HN 0.890 nan 8.190 nan 0.000 0.431 124 S N 2.682 117.896 115.700 -0.810 0.000 2.751 124 S HA 0.525 4.994 4.470 -0.000 0.000 0.310 124 S C 0.392 174.786 174.600 -0.343 0.000 1.128 124 S CA -0.267 57.593 58.200 -0.567 0.000 0.931 124 S CB 1.368 64.289 63.200 -0.466 0.000 1.177 124 S HN 0.936 nan 8.310 nan 0.000 0.530 125 N N -1.019 117.534 118.700 -0.245 0.000 2.714 125 N HA -0.193 4.547 4.740 -0.000 0.000 0.250 125 N C -0.787 174.588 175.510 -0.224 0.000 1.117 125 N CA 0.212 53.106 53.050 -0.260 0.000 0.719 125 N CB -1.002 37.217 38.487 -0.447 0.000 1.081 125 N HN 0.651 nan 8.380 nan 0.000 0.557 126 L N 1.405 122.548 121.223 -0.134 0.000 2.325 126 L HA 0.529 4.869 4.340 -0.000 0.000 0.284 126 L C -0.975 175.970 176.870 0.125 0.000 1.089 126 L CA 0.389 55.154 54.840 -0.125 0.000 0.836 126 L CB 0.173 42.154 42.059 -0.131 0.000 1.184 126 L HN 0.192 nan 8.230 nan 0.000 0.444 127 F N 7.509 127.431 119.950 -0.046 0.000 2.670 127 F HA 0.470 4.997 4.527 -0.000 0.000 0.332 127 F C -2.463 173.481 175.800 0.240 0.000 1.179 127 F CA -1.123 56.945 58.000 0.114 0.000 1.076 127 F CB 1.782 40.839 39.000 0.095 0.000 1.322 127 F HN 0.448 nan 8.300 nan 0.000 0.515 128 P HA 0.182 nan 4.420 nan 0.000 0.272 128 P C -2.727 174.371 177.300 -0.335 0.000 1.240 128 P CA -1.459 61.338 63.100 -0.505 0.000 0.791 128 P CB 0.493 31.977 31.700 -0.361 0.000 0.978 129 P HA 0.213 nan 4.420 nan 0.000 0.241 129 P C -0.507 176.607 177.300 -0.309 0.000 1.760 129 P CA 0.649 63.354 63.100 -0.658 0.000 1.081 129 P CB -0.346 30.487 31.700 -1.445 0.000 1.975 130 M N 4.451 123.971 119.600 -0.132 0.000 2.124 130 M HA 0.445 4.925 4.480 -0.000 0.000 0.280 130 M C -0.410 175.900 176.300 0.017 0.000 0.954 130 M CA -0.632 54.621 55.300 -0.078 0.000 0.958 130 M CB 2.430 34.962 32.600 -0.114 0.000 1.611 130 M HN 0.141 nan 8.290 nan 0.000 0.449 131 L N -0.130 121.076 121.223 -0.028 0.000 2.720 131 L HA 0.903 5.243 4.340 -0.000 0.000 0.261 131 L C -1.527 175.309 176.870 -0.056 0.000 1.046 131 L CA -0.559 54.268 54.840 -0.022 0.000 0.886 131 L CB 2.777 44.806 42.059 -0.049 0.000 1.493 131 L HN 0.466 nan 8.230 nan 0.000 0.407 132 T N 1.492 116.006 114.554 -0.067 0.000 2.916 132 T HA 0.613 4.963 4.350 -0.000 0.000 0.298 132 T C -0.875 173.754 174.700 -0.119 0.000 1.031 132 T CA -0.458 61.594 62.100 -0.080 0.000 0.993 132 T CB 1.954 70.784 68.868 -0.063 0.000 1.045 132 T HN 0.855 nan 8.240 nan 0.000 0.454 133 V N 1.369 121.200 119.914 -0.139 0.000 2.555 133 V HA 0.787 4.907 4.120 -0.000 0.000 0.302 133 V C -0.853 175.116 176.094 -0.208 0.000 1.038 133 V CA -0.713 61.449 62.300 -0.232 0.000 0.887 133 V CB 1.907 33.548 31.823 -0.302 0.000 0.991 133 V HN 0.805 nan 8.190 nan 0.000 0.434 134 N N 3.326 121.870 118.700 -0.260 0.000 2.238 134 N HA 0.532 5.272 4.740 -0.000 0.000 0.302 134 N C -1.552 173.836 175.510 -0.203 0.000 1.072 134 N CA -0.146 52.823 53.050 -0.135 0.000 0.792 134 N CB 2.377 40.827 38.487 -0.062 0.000 1.425 134 N HN 0.820 nan 8.380 nan 0.000 0.478 135 W N 0.633 121.933 121.300 -0.000 0.000 2.578 135 W HA 0.483 5.143 4.660 -0.000 0.000 0.353 135 W C 0.224 176.783 176.519 0.068 0.000 1.088 135 W CA -0.432 56.928 57.345 0.025 0.000 1.235 135 W CB 1.179 30.657 29.460 0.030 0.000 1.362 135 W HN 0.079 nan 8.180 nan 0.000 0.592 136 Q N 1.300 121.330 119.800 0.384 0.000 2.345 136 Q HA 0.166 4.506 4.340 -0.000 0.000 0.275 136 Q C -1.717 174.459 176.000 0.293 0.000 1.063 136 Q CA -1.124 54.840 55.803 0.269 0.000 0.819 136 Q CB 2.854 31.689 28.738 0.160 0.000 1.356 136 Q HN 0.399 nan 8.270 nan 0.000 0.418 137 H N 1.125 120.208 119.070 0.022 0.000 2.685 137 H HA 0.256 4.812 4.556 -0.000 0.000 0.307 137 H C -1.001 174.256 175.328 -0.117 0.000 1.017 137 H CA -0.317 55.537 56.048 -0.323 0.000 1.237 137 H CB -0.083 29.514 29.762 -0.276 0.000 1.409 137 H HN 0.757 nan 8.280 nan 0.000 0.488 138 H N 3.090 122.041 119.070 -0.198 0.000 2.677 138 H HA -0.212 4.344 4.556 -0.000 0.000 0.321 138 H C 0.671 175.959 175.328 -0.067 0.000 1.171 138 H CA 0.850 56.799 56.048 -0.166 0.000 1.139 138 H CB -1.278 28.295 29.762 -0.315 0.000 1.515 138 H HN 0.821 nan 8.280 nan 0.000 0.423 139 S N -2.761 112.996 115.700 0.094 0.000 3.127 139 S HA -0.188 4.282 4.470 -0.000 0.000 0.281 139 S C 0.442 175.084 174.600 0.071 0.000 1.293 139 S CA 0.823 59.075 58.200 0.085 0.000 1.156 139 S CB -0.835 62.406 63.200 0.069 0.000 1.389 139 S HN 0.406 nan 8.310 nan 0.000 0.672 140 V N 2.445 122.406 119.914 0.078 0.000 2.370 140 V HA 0.376 4.496 4.120 -0.000 0.000 0.283 140 V C -2.253 173.913 176.094 0.119 0.000 1.023 140 V CA -1.982 60.367 62.300 0.081 0.000 0.857 140 V CB 1.439 33.301 31.823 0.066 0.000 0.985 140 V HN -0.064 nan 8.190 nan 0.000 0.443 141 P HA 0.101 nan 4.420 nan 0.000 0.264 141 P C -0.761 176.629 177.300 0.149 0.000 1.193 141 P CA 0.471 63.645 63.100 0.123 0.000 0.763 141 P CB 0.773 32.525 31.700 0.088 0.000 0.810 142 V N 2.892 122.923 119.914 0.195 0.000 2.789 142 V HA 0.442 4.562 4.120 -0.000 0.000 0.311 142 V C -0.658 175.545 176.094 0.182 0.000 1.073 142 V CA -1.007 61.404 62.300 0.186 0.000 0.921 142 V CB 2.143 34.100 31.823 0.224 0.000 1.009 142 V HN 0.296 nan 8.190 nan 0.000 0.426 143 E N 3.760 124.037 120.200 0.127 0.000 2.289 143 E HA 0.581 4.931 4.350 -0.000 0.000 0.278 143 E C 0.388 177.037 176.600 0.083 0.000 1.032 143 E CA 0.584 57.059 56.400 0.123 0.000 0.854 143 E CB 1.248 31.003 29.700 0.093 0.000 1.046 143 E HN 0.990 nan 8.360 nan 0.000 0.409 144 G N 3.042 111.935 108.800 0.154 0.000 2.634 144 G HA2 0.192 4.152 3.960 -0.000 0.000 0.255 144 G HA3 0.192 4.152 3.960 -0.000 0.000 0.255 144 G C -0.926 174.049 174.900 0.126 0.000 1.205 144 G CA -0.579 44.553 45.100 0.054 0.000 0.884 144 G HN 0.523 nan 8.290 nan 0.000 0.549 145 F N 1.480 121.408 119.950 -0.036 0.000 2.424 145 F HA 0.521 5.048 4.527 -0.000 0.000 0.356 145 F C 0.863 176.727 175.800 0.106 0.000 1.110 145 F CA 0.415 58.425 58.000 0.018 0.000 1.161 145 F CB 0.288 39.279 39.000 -0.015 0.000 1.115 145 F HN 1.178 nan 8.300 nan 0.000 0.507 146 G N 6.415 114.931 108.800 -0.475 0.000 2.749 146 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.242 146 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.242 146 G C -2.801 171.982 174.900 -0.196 0.000 1.364 146 G CA -0.587 44.248 45.100 -0.441 0.000 0.888 146 G HN 0.708 nan 8.290 nan 0.000 0.566 147 P HA 0.491 nan 4.420 nan 0.000 0.293 147 P C -0.339 176.738 177.300 -0.371 0.000 1.304 147 P CA -0.180 62.702 63.100 -0.363 0.000 0.767 147 P CB 0.829 32.215 31.700 -0.525 0.000 1.247 148 T N 0.552 114.917 114.554 -0.316 0.000 2.767 148 T HA 0.434 4.784 4.350 -0.000 0.000 0.284 148 T C -0.449 174.085 174.700 -0.277 0.000 0.973 148 T CA 0.030 62.040 62.100 -0.150 0.000 0.996 148 T CB -0.365 68.450 68.868 -0.088 0.000 0.927 148 T HN 0.101 nan 8.240 nan 0.000 0.456 149 F N 2.746 122.775 119.950 0.133 0.000 2.391 149 F HA 0.431 4.958 4.527 -0.000 0.000 0.359 149 F C 0.322 176.202 175.800 0.132 0.000 1.122 149 F CA -0.855 57.212 58.000 0.112 0.000 1.120 149 F CB 0.808 39.957 39.000 0.249 0.000 1.142 149 F HN 0.171 nan 8.300 nan 0.000 0.483 150 V N 3.489 123.504 119.914 0.168 0.000 2.427 150 V HA 0.595 4.715 4.120 -0.000 0.000 0.286 150 V C -0.201 176.048 176.094 0.259 0.000 1.034 150 V CA -0.459 61.941 62.300 0.166 0.000 0.893 150 V CB 1.529 33.389 31.823 0.061 0.000 0.982 150 V HN 0.836 nan 8.190 nan 0.000 0.452 151 S N 3.516 119.392 115.700 0.294 0.000 2.595 151 S HA 0.912 5.382 4.470 -0.000 0.000 0.281 151 S C -0.525 174.211 174.600 0.226 0.000 1.117 151 S CA -0.528 57.849 58.200 0.295 0.000 0.873 151 S CB 2.056 65.438 63.200 0.303 0.000 1.108 151 S HN 1.168 nan 8.310 nan 0.000 0.477 152 A N 1.057 123.943 122.820 0.110 0.000 2.304 152 A HA 0.837 5.157 4.320 -0.000 0.000 0.301 152 A C 0.176 177.688 177.584 -0.120 0.000 1.132 152 A CA -0.501 51.419 52.037 -0.196 0.000 0.819 152 A CB 0.424 19.274 19.000 -0.251 0.000 1.094 152 A HN 1.890 nan 8.150 nan 0.000 0.492 153 V N -0.380 119.410 119.914 -0.205 0.000 3.074 153 V HA 0.610 4.730 4.120 -0.000 0.000 0.314 153 V C -0.300 175.719 176.094 -0.125 0.000 1.117 153 V CA -1.030 61.214 62.300 -0.093 0.000 1.014 153 V CB 1.486 33.297 31.823 -0.021 0.000 1.057 153 V HN 0.868 nan 8.190 nan 0.000 0.438 154 D N 1.238 121.596 120.400 -0.070 0.000 2.525 154 D HA 0.427 5.066 4.640 -0.000 0.000 0.235 154 D C 1.111 177.365 176.300 -0.078 0.000 1.137 154 D CA 2.353 56.314 54.000 -0.064 0.000 0.868 154 D CB 0.641 41.418 40.800 -0.038 0.000 1.180 154 D HN 1.740 nan 8.370 nan 0.000 0.465 155 G N 2.952 111.705 108.800 -0.077 0.000 2.135 155 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.183 155 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.183 155 G C 0.732 175.566 174.900 -0.109 0.000 1.004 155 G CA -0.193 44.858 45.100 -0.081 0.000 0.677 155 G HN 1.015 nan 8.290 nan 0.000 0.512 156 L N -1.183 119.966 121.223 -0.124 0.000 3.678 156 L HA -0.225 4.115 4.340 -0.000 0.000 0.425 156 L C 0.633 177.409 176.870 -0.156 0.000 1.240 156 L CA 0.997 55.763 54.840 -0.123 0.000 0.876 156 L CB -2.269 39.773 42.059 -0.028 0.000 1.766 156 L HN 0.471 nan 8.230 nan 0.000 0.917 157 S N -1.294 114.219 115.700 -0.312 0.000 2.715 157 S HA 0.923 5.393 4.470 -0.000 0.000 0.307 157 S C -0.531 173.700 174.600 -0.615 0.000 1.119 157 S CA -0.584 57.483 58.200 -0.222 0.000 0.937 157 S CB 2.198 65.340 63.200 -0.097 0.000 1.150 157 S HN 0.175 nan 8.310 nan 0.000 0.521 158 F N 0.592 120.543 119.950 0.002 0.000 2.629 158 F HA 0.625 5.152 4.527 -0.000 0.000 0.316 158 F C -0.064 175.688 175.800 -0.079 0.000 1.081 158 F CA -0.780 57.177 58.000 -0.071 0.000 0.954 158 F CB 1.826 40.732 39.000 -0.157 0.000 1.337 158 F HN 0.614 nan 8.300 nan 0.000 0.474 159 Q N 1.058 120.942 119.800 0.140 0.000 2.590 159 Q HA 0.943 5.283 4.340 -0.000 0.000 0.295 159 Q C -2.021 173.997 176.000 0.030 0.000 0.973 159 Q CA -1.496 54.299 55.803 -0.013 0.000 0.768 159 Q CB 2.812 31.609 28.738 0.098 0.000 1.479 159 Q HN 0.880 nan 8.270 nan 0.000 0.419 160 A N 0.628 123.366 122.820 -0.136 0.000 2.594 160 A HA 0.813 5.133 4.320 -0.000 0.000 0.295 160 A C -1.974 175.538 177.584 -0.119 0.000 1.071 160 A CA -0.613 51.423 52.037 -0.003 0.000 0.685 160 A CB 1.382 20.347 19.000 -0.059 0.000 1.285 160 A HN 0.535 nan 8.150 nan 0.000 0.405 161 F N 0.757 120.826 119.950 0.199 0.000 2.540 161 F HA 0.702 5.229 4.527 -0.000 0.000 0.317 161 F C 0.552 176.360 175.800 0.014 0.000 1.104 161 F CA -0.065 58.003 58.000 0.112 0.000 0.913 161 F CB 2.865 41.995 39.000 0.218 0.000 1.170 161 F HN 0.482 nan 8.300 nan 0.000 0.450 162 S N 1.778 117.439 115.700 -0.066 0.000 2.548 162 S HA 0.746 5.216 4.470 -0.000 0.000 0.286 162 S C -1.758 172.798 174.600 -0.074 0.000 1.098 162 S CA -0.750 57.488 58.200 0.063 0.000 0.930 162 S CB 1.593 64.859 63.200 0.109 0.000 1.070 162 S HN 0.422 nan 8.310 nan 0.000 0.480 163 Y N 0.851 121.426 120.300 0.457 0.000 2.545 163 Y HA 0.764 5.314 4.550 -0.000 0.000 0.348 163 Y C -0.762 175.073 175.900 -0.109 0.000 1.002 163 Y CA -1.095 57.149 58.100 0.240 0.000 1.039 163 Y CB 1.445 40.083 38.460 0.296 0.000 1.271 163 Y HN 0.484 nan 8.280 nan 0.000 0.467 164 L N 3.189 124.147 121.223 -0.442 0.000 2.441 164 L HA 0.558 4.898 4.340 -0.000 0.000 0.270 164 L C -1.554 175.033 176.870 -0.473 0.000 0.973 164 L CA -0.598 53.774 54.840 -0.780 0.000 0.842 164 L CB 1.211 42.168 42.059 -1.838 0.000 1.239 164 L HN 0.580 nan 8.230 nan 0.000 0.406 165 N N 5.401 123.925 118.700 -0.293 0.000 2.514 165 N HA 0.637 5.377 4.740 -0.000 0.000 0.277 165 N C -0.908 174.558 175.510 -0.073 0.000 1.126 165 N CA 0.248 53.155 53.050 -0.239 0.000 0.978 165 N CB 1.044 39.286 38.487 -0.407 0.000 1.106 165 N HN 0.633 nan 8.380 nan 0.000 0.461 166 F N -2.095 117.631 119.950 -0.374 0.000 2.817 166 F HA 0.448 4.974 4.527 -0.000 0.000 0.317 166 F C -1.182 174.495 175.800 -0.205 0.000 1.168 166 F CA -1.007 56.815 58.000 -0.296 0.000 0.911 166 F CB 1.325 40.055 39.000 -0.451 0.000 1.337 166 F HN 0.022 nan 8.300 nan 0.000 0.464 167 T N 3.434 117.753 114.554 -0.392 0.000 2.893 167 T HA 0.374 4.723 4.350 -0.000 0.000 0.324 167 T C -2.796 171.733 174.700 -0.285 0.000 1.082 167 T CA -1.260 60.596 62.100 -0.408 0.000 0.983 167 T CB 1.065 69.851 68.868 -0.138 0.000 1.005 167 T HN 0.389 nan 8.240 nan 0.000 0.475 168 P HA 0.206 nan 4.420 nan 0.000 0.266 168 P C -0.541 177.024 177.300 0.442 0.000 1.195 168 P CA -0.058 63.133 63.100 0.151 0.000 0.768 168 P CB 0.940 32.723 31.700 0.138 0.000 0.838 169 E N 3.311 123.848 120.200 0.561 0.000 2.317 169 E HA 0.274 4.624 4.350 -0.000 0.000 0.270 169 E C -1.978 174.734 176.600 0.186 0.000 0.885 169 E CA -2.234 54.346 56.400 0.301 0.000 0.760 169 E CB 1.184 31.013 29.700 0.216 0.000 1.227 169 E HN 0.123 nan 8.360 nan 0.000 0.434 170 P HA -0.218 nan 4.420 nan 0.000 0.218 170 P C 0.999 178.300 177.300 0.002 0.000 1.152 170 P CA 1.858 64.673 63.100 -0.476 0.000 0.857 170 P CB 0.266 31.612 31.700 -0.589 0.000 0.787 171 S N -3.297 112.448 115.700 0.074 0.000 2.605 171 S HA 0.076 4.546 4.470 -0.000 0.000 0.217 171 S C 0.539 175.331 174.600 0.320 0.000 0.958 171 S CA -0.381 57.912 58.200 0.155 0.000 0.919 171 S CB -0.698 62.556 63.200 0.091 0.000 0.780 171 S HN -0.020 nan 8.310 nan 0.000 0.507 172 D N 1.923 122.553 120.400 0.385 0.000 2.399 172 D HA 0.395 5.035 4.640 -0.000 0.000 0.241 172 D C -0.259 176.155 176.300 0.190 0.000 1.133 172 D CA 0.456 54.716 54.000 0.434 0.000 0.890 172 D CB 0.647 41.937 40.800 0.817 0.000 1.201 172 D HN 0.330 nan 8.370 nan 0.000 0.432 173 I N 2.017 122.456 120.570 -0.217 0.000 2.611 173 I HA 0.222 4.392 4.170 -0.000 0.000 0.287 173 I C -1.049 174.975 176.117 -0.155 0.000 1.184 173 I CA -0.545 60.675 61.300 -0.134 0.000 1.054 173 I CB 1.075 38.896 38.000 -0.299 0.000 1.257 173 I HN 0.117 nan 8.210 nan 0.000 0.435 174 F N 3.271 123.402 119.950 0.302 0.000 2.598 174 F HA 0.713 5.240 4.527 -0.000 0.000 0.327 174 F C 0.270 176.251 175.800 0.301 0.000 1.057 174 F CA -0.552 57.614 58.000 0.277 0.000 0.957 174 F CB 2.347 41.441 39.000 0.157 0.000 1.278 174 F HN 0.392 nan 8.300 nan 0.000 0.484 175 S N -0.259 115.705 115.700 0.440 0.000 2.541 175 S HA 0.573 5.043 4.470 -0.000 0.000 0.271 175 S C -1.649 172.972 174.600 0.036 0.000 1.133 175 S CA -0.884 57.404 58.200 0.148 0.000 0.876 175 S CB 1.245 64.437 63.200 -0.012 0.000 1.105 175 S HN 0.919 nan 8.310 nan 0.000 0.470 176 c N 3.780 122.230 118.600 -0.250 0.000 2.298 176 c HA 0.752 5.322 4.570 -0.000 0.000 0.323 176 c C -0.637 173.185 174.090 -0.446 0.000 1.284 176 c CA -0.736 55.238 56.329 -0.592 0.000 1.577 176 c CB -1.360 40.675 42.510 -0.791 0.000 2.249 176 c HN 0.838 nan 8.230 nan 0.000 0.497 177 I N 6.693 127.020 120.570 -0.405 0.000 2.362 177 I HA 0.404 4.574 4.170 -0.000 0.000 0.289 177 I C -0.462 175.481 176.117 -0.289 0.000 0.994 177 I CA -0.418 60.703 61.300 -0.298 0.000 1.158 177 I CB 1.667 39.546 38.000 -0.203 0.000 1.315 177 I HN 0.319 nan 8.210 nan 0.000 0.451 178 V N 5.189 124.946 119.914 -0.261 0.000 2.384 178 V HA 0.330 4.450 4.120 -0.000 0.000 0.287 178 V C 0.116 176.113 176.094 -0.162 0.000 1.020 178 V CA -0.378 61.792 62.300 -0.217 0.000 0.850 178 V CB 1.636 33.330 31.823 -0.214 0.000 0.987 178 V HN 0.696 nan 8.190 nan 0.000 0.436 179 T N 4.043 118.529 114.554 -0.113 0.000 2.756 179 T HA 0.265 4.615 4.350 -0.000 0.000 0.290 179 T C -0.004 174.719 174.700 0.039 0.000 0.985 179 T CA -0.167 61.898 62.100 -0.057 0.000 0.955 179 T CB -0.025 68.807 68.868 -0.060 0.000 0.930 179 T HN 0.730 nan 8.240 nan 0.000 0.451 180 H N 4.150 123.207 119.070 -0.022 0.000 3.291 180 H HA 0.026 4.582 4.556 -0.000 0.000 0.256 180 H C 0.340 175.658 175.328 -0.016 0.000 1.315 180 H CA -0.764 55.288 56.048 0.007 0.000 1.521 180 H CB 0.221 30.044 29.762 0.102 0.000 1.621 180 H HN 0.463 nan 8.280 nan 0.000 0.498 181 E N 4.765 124.991 120.200 0.044 0.000 3.417 181 E HA -0.207 4.143 4.350 -0.000 0.000 0.279 181 E C 0.874 177.423 176.600 -0.086 0.000 0.851 181 E CA 1.091 57.466 56.400 -0.041 0.000 0.980 181 E CB -0.001 29.669 29.700 -0.051 0.000 0.934 181 E HN 0.789 nan 8.360 nan 0.000 0.541 182 I N 2.725 123.260 120.570 -0.059 0.000 5.903 182 I HA -0.311 3.859 4.170 -0.000 0.000 0.126 182 I C 0.275 176.365 176.117 -0.047 0.000 1.818 182 I CA 0.585 61.851 61.300 -0.057 0.000 2.037 182 I CB -1.256 36.701 38.000 -0.070 0.000 3.408 182 I HN 0.670 nan 8.210 nan 0.000 0.169 183 D N 0.508 120.890 120.400 -0.030 0.000 2.751 183 D HA -0.211 4.429 4.640 -0.000 0.000 0.233 183 D C 1.253 177.561 176.300 0.013 0.000 1.149 183 D CA 1.711 55.704 54.000 -0.011 0.000 0.682 183 D CB -0.012 40.779 40.800 -0.015 0.000 1.068 183 D HN 0.615 nan 8.370 nan 0.000 0.429 184 R N -1.001 119.511 120.500 0.019 0.000 2.093 184 R HA 0.092 4.432 4.340 -0.000 0.000 0.224 184 R C 0.525 176.956 176.300 0.219 0.000 1.101 184 R CA 1.053 57.185 56.100 0.053 0.000 0.979 184 R CB 0.253 30.509 30.300 -0.074 0.000 0.877 184 R HN 0.437 nan 8.270 nan 0.000 0.441 185 Y N -1.245 119.099 120.300 0.073 0.000 2.638 185 Y HA 0.183 4.733 4.550 -0.000 0.000 0.334 185 Y C -1.833 174.100 175.900 0.055 0.000 1.182 185 Y CA -1.005 57.142 58.100 0.078 0.000 1.102 185 Y CB 1.685 40.226 38.460 0.135 0.000 1.343 185 Y HN -0.243 nan 8.280 nan 0.000 0.463 186 T N 4.041 118.119 114.554 -0.794 0.000 2.841 186 T HA 0.864 5.214 4.350 -0.000 0.000 0.285 186 T C -1.000 173.175 174.700 -0.875 0.000 0.991 186 T CA -0.229 61.508 62.100 -0.606 0.000 0.966 186 T CB 1.153 69.825 68.868 -0.327 0.000 0.962 186 T HN 0.833 nan 8.240 nan 0.000 0.438 187 A N 3.586 126.096 122.820 -0.517 0.000 2.340 187 A HA 0.945 5.265 4.320 -0.000 0.000 0.331 187 A C -0.779 176.654 177.584 -0.252 0.000 1.140 187 A CA -0.787 51.058 52.037 -0.319 0.000 0.801 187 A CB 0.722 19.673 19.000 -0.083 0.000 1.234 187 A HN 0.850 nan 8.150 nan 0.000 0.469 188 I N 1.000 121.437 120.570 -0.222 0.000 2.534 188 I HA 0.576 4.746 4.170 -0.000 0.000 0.288 188 I C 0.028 175.935 176.117 -0.349 0.000 1.077 188 I CA -0.520 60.584 61.300 -0.326 0.000 1.051 188 I CB 2.135 39.908 38.000 -0.379 0.000 1.234 188 I HN 0.704 nan 8.210 nan 0.000 0.425 189 A N 5.891 128.484 122.820 -0.378 0.000 2.331 189 A HA 0.810 5.130 4.320 -0.000 0.000 0.320 189 A C -1.538 175.880 177.584 -0.276 0.000 1.138 189 A CA -0.341 51.565 52.037 -0.219 0.000 0.790 189 A CB 0.743 19.694 19.000 -0.081 0.000 1.206 189 A HN 0.605 nan 8.150 nan 0.000 0.470 190 Y N -0.089 120.283 120.300 0.120 0.000 2.420 190 Y HA 0.553 5.103 4.550 -0.000 0.000 0.334 190 Y C -0.315 175.744 175.900 0.266 0.000 1.094 190 Y CA -0.138 58.064 58.100 0.171 0.000 1.126 190 Y CB 1.767 40.291 38.460 0.107 0.000 1.217 190 Y HN 0.807 nan 8.280 nan 0.000 0.462 191 W N 4.422 125.906 121.300 0.307 0.000 2.739 191 W HA 0.680 5.340 4.660 -0.000 0.000 0.331 191 W C -1.860 174.818 176.519 0.266 0.000 1.049 191 W CA -1.101 56.396 57.345 0.253 0.000 1.234 191 W CB 1.410 30.995 29.460 0.208 0.000 1.404 191 W HN 0.402 nan 8.180 nan 0.000 0.477 192 V N 3.889 123.372 119.914 -0.717 0.000 2.925 192 V HA 0.733 4.853 4.120 -0.000 0.000 0.311 192 V C -2.819 172.542 176.094 -1.222 0.000 1.104 192 V CA -3.010 58.892 62.300 -0.664 0.000 0.954 192 V CB 1.731 33.403 31.823 -0.251 0.000 1.022 192 V HN 0.479 nan 8.190 nan 0.000 0.427 193 P HA 0.492 nan 4.420 nan 0.000 0.271 193 P C -0.873 176.332 177.300 -0.158 0.000 1.220 193 P CA -0.010 62.850 63.100 -0.399 0.000 0.768 193 P CB 0.342 32.213 31.700 0.284 0.000 0.848 194 R N 3.150 123.569 120.500 -0.135 0.000 2.566 194 R HA 0.250 4.590 4.340 -0.000 0.000 0.271 194 R C -0.455 175.831 176.300 -0.025 0.000 1.071 194 R CA -0.658 55.414 56.100 -0.048 0.000 0.915 194 R CB 1.460 31.718 30.300 -0.070 0.000 1.228 194 R HN 0.491 nan 8.270 nan 0.000 0.449 195 N N -0.237 118.466 118.700 0.006 0.000 2.740 195 N HA -0.193 4.546 4.740 -0.000 0.000 0.248 195 N C -0.291 175.197 175.510 -0.036 0.000 1.062 195 N CA 1.141 54.194 53.050 0.004 0.000 0.704 195 N CB -1.075 37.419 38.487 0.012 0.000 0.968 195 N HN 0.770 nan 8.380 nan 0.000 0.547 196 A N -0.041 122.716 122.820 -0.105 0.000 2.483 196 A HA 0.356 4.676 4.320 -0.000 0.000 0.238 196 A C 0.673 178.199 177.584 -0.096 0.000 1.070 196 A CA 0.006 51.897 52.037 -0.244 0.000 0.770 196 A CB 0.326 18.921 19.000 -0.674 0.000 1.008 196 A HN 0.281 nan 8.150 nan 0.000 0.497 197 L N 3.297 124.467 121.223 -0.089 0.000 2.290 197 L HA 0.351 4.691 4.340 -0.000 0.000 0.284 197 L C -1.919 174.947 176.870 -0.006 0.000 1.078 197 L CA -1.052 53.771 54.840 -0.029 0.000 0.815 197 L CB 0.423 42.467 42.059 -0.024 0.000 1.162 197 L HN 0.443 nan 8.230 nan 0.000 0.435 198 P HA 0.077 nan 4.420 nan 0.000 0.267 198 P C -0.562 176.761 177.300 0.038 0.000 1.200 198 P CA 0.049 63.178 63.100 0.048 0.000 0.772 198 P CB 0.570 32.297 31.700 0.045 0.000 0.855 199 S N 1.206 116.936 115.700 0.051 0.000 2.586 199 S HA 0.109 4.579 4.470 -0.000 0.000 0.274 199 S C -0.076 174.543 174.600 0.032 0.000 1.281 199 S CA -0.418 57.804 58.200 0.036 0.000 1.035 199 S CB 0.212 63.438 63.200 0.045 0.000 0.962 199 S HN 0.442 nan 8.310 nan 0.000 0.512 200 D N 2.868 123.281 120.400 0.023 0.000 2.339 200 D HA 0.009 4.649 4.640 -0.000 0.000 0.256 200 D C 1.183 177.503 176.300 0.033 0.000 1.214 200 D CA -0.347 53.669 54.000 0.027 0.000 0.877 200 D CB 0.634 41.447 40.800 0.022 0.000 1.111 200 D HN 0.354 nan 8.370 nan 0.000 0.478 201 L N 4.467 125.716 121.223 0.044 0.000 2.081 201 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 201 L C 1.200 178.117 176.870 0.079 0.000 1.080 201 L CA 1.635 56.507 54.840 0.054 0.000 0.754 201 L CB -0.159 41.932 42.059 0.053 0.000 0.893 201 L HN 0.553 nan 8.230 nan 0.000 0.433 202 L N -0.199 121.084 121.223 0.099 0.000 2.928 202 L HA 0.084 4.424 4.340 -0.000 0.000 0.246 202 L C 1.939 178.877 176.870 0.114 0.000 1.239 202 L CA -0.212 54.744 54.840 0.193 0.000 1.035 202 L CB -0.012 42.181 42.059 0.223 0.000 1.360 202 L HN 0.238 nan 8.230 nan 0.000 0.529 203 E N -0.568 119.642 120.200 0.016 0.000 2.171 203 E HA -0.277 4.073 4.350 -0.000 0.000 0.197 203 E C 0.615 177.138 176.600 -0.129 0.000 0.997 203 E CA 1.666 58.046 56.400 -0.035 0.000 0.810 203 E CB -0.153 29.525 29.700 -0.038 0.000 0.738 203 E HN 0.377 nan 8.360 nan 0.000 0.467 204 D N -0.168 120.054 120.400 -0.297 0.000 2.378 204 D HA -0.106 4.534 4.640 -0.000 0.000 0.222 204 D C 0.256 176.122 176.300 -0.725 0.000 0.980 204 D CA 0.866 54.531 54.000 -0.559 0.000 0.907 204 D CB -0.006 40.336 40.800 -0.763 0.000 0.899 204 D HN 0.515 nan 8.370 nan 0.000 0.527 205 Y N -0.307 119.992 120.300 -0.002 0.000 2.675 205 Y HA 0.235 4.785 4.550 -0.000 0.000 0.248 205 Y C 0.511 176.410 175.900 -0.002 0.000 1.161 205 Y CA -0.713 57.386 58.100 -0.002 0.000 1.203 205 Y CB 0.177 38.637 38.460 -0.001 0.000 1.262 205 Y HN -0.340 nan 8.280 nan 0.000 0.544 206 K N 0.000 120.441 120.400 0.068 0.000 2.780 206 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 206 K CA 0.000 56.316 56.287 0.047 0.000 0.838 206 K CB 0.000 32.522 32.500 0.036 0.000 1.064 206 K HN 0.000 nan 8.250 nan 0.000 0.543