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 3hf9_1_B DATA FIRST_RESID 10 DATA SEQUENCE EQAMRERSEL ARKGIARAKS VVALAYAGGV LFVAENPSRS LQKISELYDR DATA SEQUENCE VGFAAAGKFN EFDNLRRGGI QFADTRGYAY DRRDVTGRQL ANVYAQTLGT DATA SEQUENCE IFTEQAKPYE VELCVAEVAH YGETKRPELY RITYDGSIAD EPHFVVMGGT DATA SEQUENCE TEPIANALKE SYAENASLTD ALRIAVAALR AXXXXXXXXX XXXXXVASLE DATA SEQUENCE VAVLDANRPR RAFRRITGSA LQALL 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.608 176.600 0.013 0.000 1.382 10 E CA 0.000 56.402 56.400 0.003 0.000 0.976 10 E CB 0.000 29.704 29.700 0.007 0.000 0.812 11 Q N -0.009 119.800 119.800 0.015 0.000 2.291 11 Q HA 0.028 4.368 4.340 -0.000 0.000 0.206 11 Q C 1.863 177.877 176.000 0.024 0.000 0.976 11 Q CA 1.247 57.064 55.803 0.023 0.000 0.875 11 Q CB -0.145 28.604 28.738 0.019 0.000 0.927 11 Q HN 0.367 nan 8.270 nan 0.000 0.450 12 A N 0.622 123.448 122.820 0.009 0.000 1.978 12 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 12 A C 2.141 179.721 177.584 -0.006 0.000 1.170 12 A CA 1.653 53.689 52.037 -0.001 0.000 0.636 12 A CB -0.447 18.544 19.000 -0.015 0.000 0.810 12 A HN 0.334 nan 8.150 nan 0.000 0.448 13 M N -0.700 118.898 119.600 -0.003 0.000 2.159 13 M HA -0.132 4.348 4.480 -0.000 0.000 0.263 13 M C 2.097 178.447 176.300 0.085 0.000 1.063 13 M CA 1.314 56.608 55.300 -0.009 0.000 1.110 13 M CB -0.158 32.461 32.600 0.031 0.000 1.374 13 M HN 0.287 nan 8.290 nan 0.000 0.411 14 R N -0.297 120.255 120.500 0.086 0.000 2.096 14 R HA -0.182 4.158 4.340 -0.000 0.000 0.235 14 R C 2.150 178.507 176.300 0.095 0.000 1.127 14 R CA 1.790 57.954 56.100 0.107 0.000 0.968 14 R CB -0.831 29.512 30.300 0.071 0.000 0.861 14 R HN 0.627 nan 8.270 nan 0.000 0.440 15 E N 0.866 121.099 120.200 0.055 0.000 2.077 15 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 15 E C 1.992 178.619 176.600 0.046 0.000 0.989 15 E CA 1.026 57.449 56.400 0.038 0.000 0.800 15 E CB 0.115 29.824 29.700 0.015 0.000 0.746 15 E HN 0.239 nan 8.360 nan 0.000 0.452 16 R N -0.005 120.518 120.500 0.040 0.000 2.081 16 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 16 R C 2.693 179.109 176.300 0.192 0.000 1.131 16 R CA 1.378 57.503 56.100 0.041 0.000 0.960 16 R CB -0.414 29.804 30.300 -0.137 0.000 0.856 16 R HN 0.063 nan 8.270 nan 0.000 0.436 17 S N 0.626 116.534 115.700 0.346 0.000 2.368 17 S HA -0.203 4.267 4.470 -0.000 0.000 0.225 17 S C 1.932 176.608 174.600 0.126 0.000 1.030 17 S CA 1.460 59.922 58.200 0.437 0.000 0.999 17 S CB -0.070 63.412 63.200 0.471 0.000 0.844 17 S HN 0.387 nan 8.310 nan 0.000 0.459 18 E N 0.575 120.832 120.200 0.096 0.000 2.077 18 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 18 E C 2.232 178.820 176.600 -0.022 0.000 0.989 18 E CA 1.243 57.663 56.400 0.033 0.000 0.800 18 E CB -0.353 29.371 29.700 0.040 0.000 0.746 18 E HN 0.649 nan 8.360 nan 0.000 0.452 19 L N 0.241 121.456 121.223 -0.013 0.000 2.046 19 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 19 L C 2.441 179.258 176.870 -0.087 0.000 1.077 19 L CA 1.680 56.502 54.840 -0.031 0.000 0.747 19 L CB -0.449 41.606 42.059 -0.006 0.000 0.896 19 L HN 0.199 nan 8.230 nan 0.000 0.432 20 A N 0.342 123.061 122.820 -0.168 0.000 1.898 20 A HA -0.251 4.069 4.320 -0.000 0.000 0.216 20 A C 2.455 179.774 177.584 -0.442 0.000 1.181 20 A CA 1.679 53.504 52.037 -0.353 0.000 0.620 20 A CB -0.645 17.959 19.000 -0.661 0.000 0.819 20 A HN 0.558 nan 8.150 nan 0.000 0.442 21 R N -0.056 120.184 120.500 -0.434 0.000 2.075 21 R HA -0.124 4.216 4.340 -0.000 0.000 0.232 21 R C 2.042 178.280 176.300 -0.103 0.000 1.126 21 R CA 1.722 57.683 56.100 -0.231 0.000 0.963 21 R CB -0.239 30.010 30.300 -0.085 0.000 0.858 21 R HN 0.509 nan 8.270 nan 0.000 0.435 22 K N -0.748 119.605 120.400 -0.078 0.000 2.103 22 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 22 K C 1.973 178.555 176.600 -0.029 0.000 1.048 22 K CA 1.480 57.745 56.287 -0.037 0.000 0.930 22 K CB -0.256 32.229 32.500 -0.026 0.000 0.716 22 K HN 0.382 nan 8.250 nan 0.000 0.444 23 G N 0.882 109.657 108.800 -0.042 0.000 2.421 23 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.217 23 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.217 23 G C 1.457 176.355 174.900 -0.003 0.000 1.143 23 G CA 0.390 45.480 45.100 -0.018 0.000 0.784 23 G HN 0.135 nan 8.290 nan 0.000 0.541 24 I N 1.261 121.818 120.570 -0.021 0.000 2.333 24 I HA -0.028 4.142 4.170 -0.000 0.000 0.246 24 I C 3.119 179.242 176.117 0.010 0.000 1.106 24 I CA 0.761 62.065 61.300 0.005 0.000 1.411 24 I CB -0.146 37.858 38.000 0.007 0.000 1.082 24 I HN 0.185 nan 8.210 nan 0.000 0.420 25 A N 0.631 123.452 122.820 0.001 0.000 2.186 25 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 25 A C 2.273 179.864 177.584 0.011 0.000 1.159 25 A CA 1.538 53.579 52.037 0.007 0.000 0.680 25 A CB -0.566 18.436 19.000 0.003 0.000 0.787 25 A HN 0.308 nan 8.150 nan 0.000 0.467 26 R N -0.689 119.819 120.500 0.013 0.000 2.189 26 R HA 0.357 4.697 4.340 -0.000 0.000 0.203 26 R C 0.969 177.285 176.300 0.027 0.000 1.012 26 R CA 0.931 57.041 56.100 0.017 0.000 1.015 26 R CB -0.257 30.052 30.300 0.016 0.000 0.938 26 R HN 0.398 nan 8.270 nan 0.000 0.472 27 A N 0.632 123.473 122.820 0.035 0.000 2.257 27 A HA 0.368 4.688 4.320 -0.000 0.000 0.289 27 A C -0.630 176.977 177.584 0.039 0.000 1.095 27 A CA -0.479 51.589 52.037 0.051 0.000 0.836 27 A CB 0.430 19.475 19.000 0.076 0.000 1.111 27 A HN 0.211 nan 8.150 nan 0.000 0.497 28 K N 0.733 121.160 120.400 0.045 0.000 2.154 28 K HA 0.380 4.700 4.320 -0.000 0.000 0.264 28 K C -0.149 176.467 176.600 0.026 0.000 1.008 28 K CA -0.177 56.131 56.287 0.034 0.000 0.937 28 K CB 0.945 33.468 32.500 0.038 0.000 1.002 28 K HN 0.611 nan 8.250 nan 0.000 0.469 29 S N 0.752 116.465 115.700 0.022 0.000 2.617 29 S HA 0.318 4.788 4.470 -0.000 0.000 0.269 29 S C -0.182 174.429 174.600 0.019 0.000 1.292 29 S CA -0.843 57.367 58.200 0.017 0.000 1.010 29 S CB 1.058 64.269 63.200 0.019 0.000 0.944 29 S HN 0.302 nan 8.310 nan 0.000 0.536 30 V N 2.000 121.924 119.914 0.016 0.000 2.789 30 V HA 0.534 4.654 4.120 -0.000 0.000 0.311 30 V C -0.639 175.486 176.094 0.052 0.000 1.073 30 V CA -0.696 61.626 62.300 0.036 0.000 0.921 30 V CB 1.987 33.820 31.823 0.017 0.000 1.009 30 V HN 0.627 nan 8.190 nan 0.000 0.426 31 V N 2.734 122.693 119.914 0.074 0.000 2.555 31 V HA 0.895 5.015 4.120 -0.000 0.000 0.302 31 V C 0.077 176.223 176.094 0.087 0.000 1.038 31 V CA -0.390 61.953 62.300 0.072 0.000 0.887 31 V CB 1.904 33.752 31.823 0.042 0.000 0.991 31 V HN 1.074 nan 8.190 nan 0.000 0.434 32 A N 6.362 129.216 122.820 0.057 0.000 2.356 32 A HA 0.955 5.275 4.320 -0.000 0.000 0.310 32 A C -0.968 176.595 177.584 -0.035 0.000 1.075 32 A CA -0.520 51.483 52.037 -0.058 0.000 0.746 32 A CB 1.295 20.245 19.000 -0.083 0.000 1.221 32 A HN 1.103 nan 8.150 nan 0.000 0.443 33 L N 0.166 121.356 121.223 -0.055 0.000 2.434 33 L HA 0.970 5.310 4.340 -0.000 0.000 0.260 33 L C -0.168 176.762 176.870 0.101 0.000 0.983 33 L CA -1.011 53.855 54.840 0.044 0.000 0.820 33 L CB 1.861 43.957 42.059 0.062 0.000 1.361 33 L HN 0.796 nan 8.230 nan 0.000 0.410 34 A N 2.215 125.134 122.820 0.165 0.000 2.425 34 A HA 0.615 4.935 4.320 -0.000 0.000 0.249 34 A C -0.831 176.948 177.584 0.325 0.000 1.084 34 A CA 0.009 52.157 52.037 0.185 0.000 0.781 34 A CB 0.056 19.147 19.000 0.152 0.000 1.019 34 A HN 0.960 nan 8.150 nan 0.000 0.490 35 Y N -1.634 118.717 120.300 0.084 0.000 2.689 35 Y HA 0.627 5.177 4.550 -0.000 0.000 0.333 35 Y C 0.842 176.761 175.900 0.033 0.000 1.190 35 Y CA -0.418 57.719 58.100 0.061 0.000 1.063 35 Y CB 0.909 39.394 38.460 0.041 0.000 1.294 35 Y HN 0.681 nan 8.280 nan 0.000 0.466 36 A N 1.214 124.036 122.820 0.002 0.000 1.908 36 A HA 0.009 4.329 4.320 -0.000 0.000 0.218 36 A C 1.988 179.361 177.584 -0.352 0.000 1.181 36 A CA 2.207 54.179 52.037 -0.109 0.000 0.627 36 A CB -1.690 17.330 19.000 0.034 0.000 0.818 36 A HN 1.259 nan 8.150 nan 0.000 0.445 37 G N -1.726 106.667 108.800 -0.678 0.000 2.418 37 G HA2 0.290 4.250 3.960 -0.000 0.000 0.217 37 G HA3 0.290 4.250 3.960 -0.000 0.000 0.217 37 G C 0.921 175.394 174.900 -0.712 0.000 1.158 37 G CA 1.381 46.137 45.100 -0.573 0.000 0.771 37 G HN 1.293 nan 8.290 nan 0.000 0.545 38 G N -1.843 106.183 108.800 -1.290 0.000 2.649 38 G HA2 0.355 4.315 3.960 -0.000 0.000 0.078 38 G HA3 0.355 4.315 3.960 -0.000 0.000 0.078 38 G C -1.580 173.071 174.900 -0.414 0.000 1.110 38 G CA 0.311 45.090 45.100 -0.534 0.000 1.269 38 G HN 0.506 nan 8.290 nan 0.000 0.581 39 V N 0.882 120.747 119.914 -0.081 0.000 2.735 39 V HA 0.736 4.856 4.120 -0.000 0.000 0.310 39 V C -1.102 175.058 176.094 0.109 0.000 1.061 39 V CA -0.631 61.670 62.300 0.002 0.000 0.913 39 V CB 1.785 33.519 31.823 -0.148 0.000 1.005 39 V HN 0.787 nan 8.190 nan 0.000 0.428 40 L N 4.850 126.104 121.223 0.051 0.000 2.313 40 L HA 0.701 5.041 4.340 -0.000 0.000 0.283 40 L C -1.354 175.411 176.870 -0.176 0.000 1.013 40 L CA 0.094 54.931 54.840 -0.004 0.000 0.816 40 L CB 1.228 43.261 42.059 -0.043 0.000 1.236 40 L HN 0.439 nan 8.230 nan 0.000 0.419 41 F N 4.834 124.840 119.950 0.093 0.000 2.426 41 F HA 0.661 5.188 4.527 0.000 0.000 0.348 41 F C -0.191 175.642 175.800 0.054 0.000 1.124 41 F CA -0.589 57.464 58.000 0.089 0.000 1.008 41 F CB 1.983 41.067 39.000 0.139 0.000 1.139 41 F HN 0.146 nan 8.300 nan 0.000 0.452 42 V N 3.187 123.230 119.914 0.215 0.000 2.577 42 V HA 0.870 4.990 4.120 -0.000 0.000 0.303 42 V C -0.614 175.549 176.094 0.115 0.000 1.042 42 V CA -0.749 61.627 62.300 0.127 0.000 0.872 42 V CB 1.545 33.406 31.823 0.062 0.000 0.998 42 V HN 0.884 nan 8.190 nan 0.000 0.423 43 A N 3.793 126.672 122.820 0.098 0.000 2.475 43 A HA 0.829 5.149 4.320 -0.000 0.000 0.301 43 A C -0.488 177.132 177.584 0.059 0.000 1.059 43 A CA -0.763 51.319 52.037 0.075 0.000 0.710 43 A CB 1.463 20.510 19.000 0.079 0.000 1.288 43 A HN 0.912 nan 8.150 nan 0.000 0.408 44 E N 1.581 121.809 120.200 0.046 0.000 2.001 44 E HA 0.369 4.719 4.350 -0.000 0.000 0.279 44 E C -0.863 175.763 176.600 0.043 0.000 1.045 44 E CA -0.593 55.830 56.400 0.038 0.000 0.833 44 E CB 0.641 30.359 29.700 0.029 0.000 1.077 44 E HN 0.375 nan 8.360 nan 0.000 0.397 45 N N 4.651 123.378 118.700 0.046 0.000 2.491 45 N HA 0.228 4.968 4.740 -0.000 0.000 0.274 45 N C -1.982 173.546 175.510 0.030 0.000 1.023 45 N CA -2.465 50.614 53.050 0.047 0.000 0.902 45 N CB 1.685 40.213 38.487 0.067 0.000 1.267 45 N HN 0.176 nan 8.380 nan 0.000 0.503 46 P HA -0.057 nan 4.420 nan 0.000 0.216 46 P C 0.340 177.640 177.300 -0.001 0.000 1.153 46 P CA 0.592 63.697 63.100 0.007 0.000 0.844 46 P CB 0.152 31.853 31.700 0.002 0.000 0.787 47 S N 0.221 115.914 115.700 -0.011 0.000 2.560 47 S HA 0.027 4.496 4.470 -0.000 0.000 0.284 47 S C 1.495 176.088 174.600 -0.011 0.000 1.327 47 S CA -0.447 57.736 58.200 -0.028 0.000 1.055 47 S CB 0.377 63.536 63.200 -0.069 0.000 0.868 47 S HN 0.108 nan 8.310 nan 0.000 0.506 48 R N 2.113 122.605 120.500 -0.013 0.000 2.240 48 R HA 0.107 4.447 4.340 -0.000 0.000 0.203 48 R C 1.320 177.623 176.300 0.005 0.000 1.011 48 R CA 1.018 57.119 56.100 0.002 0.000 1.007 48 R CB -0.247 30.053 30.300 0.001 0.000 0.911 48 R HN 0.573 nan 8.270 nan 0.000 0.468 49 S N 0.459 116.148 115.700 -0.018 0.000 2.575 49 S HA 0.282 4.752 4.470 -0.000 0.000 0.230 49 S C 0.511 175.097 174.600 -0.023 0.000 1.062 49 S CA -0.516 57.674 58.200 -0.016 0.000 0.913 49 S CB 0.303 63.483 63.200 -0.034 0.000 0.837 49 S HN 0.057 nan 8.310 nan 0.000 0.487 50 L N 2.453 123.625 121.223 -0.085 0.000 2.287 50 L HA 0.535 4.875 4.340 -0.000 0.000 0.287 50 L C -0.590 176.326 176.870 0.076 0.000 1.022 50 L CA -0.447 54.299 54.840 -0.158 0.000 0.814 50 L CB 1.292 42.962 42.059 -0.647 0.000 1.217 50 L HN 0.082 nan 8.230 nan 0.000 0.420 51 Q N 2.309 122.291 119.800 0.304 0.000 2.312 51 Q HA 0.335 4.675 4.340 -0.000 0.000 0.263 51 Q C -0.042 176.241 176.000 0.471 0.000 0.995 51 Q CA -0.623 55.365 55.803 0.310 0.000 0.853 51 Q CB 2.767 31.640 28.738 0.226 0.000 1.300 51 Q HN 0.439 nan 8.270 nan 0.000 0.448 52 K N 1.170 121.773 120.400 0.338 0.000 2.356 52 K HA 0.242 4.562 4.320 -0.000 0.000 0.195 52 K C 0.130 176.826 176.600 0.159 0.000 1.037 52 K CA 0.549 56.989 56.287 0.254 0.000 1.014 52 K CB 0.593 33.153 32.500 0.100 0.000 0.815 52 K HN 0.487 nan 8.250 nan 0.000 0.507 53 I N -0.473 120.196 120.570 0.165 0.000 2.740 53 I HA 0.266 4.435 4.170 -0.000 0.000 0.303 53 I C -0.526 175.650 176.117 0.098 0.000 1.044 53 I CA -0.897 60.449 61.300 0.078 0.000 1.064 53 I CB 2.228 40.251 38.000 0.040 0.000 1.249 53 I HN -0.191 nan 8.210 nan 0.000 0.433 54 S N 2.514 118.156 115.700 -0.096 0.000 2.586 54 S HA 0.178 4.648 4.470 -0.000 0.000 0.277 54 S C -1.371 172.692 174.600 -0.895 0.000 1.131 54 S CA -0.749 57.205 58.200 -0.410 0.000 0.848 54 S CB 1.539 64.591 63.200 -0.246 0.000 1.091 54 S HN 0.710 nan 8.310 nan 0.000 0.453 55 E N 2.068 121.531 120.200 -1.229 0.000 2.373 55 E HA 0.421 4.771 4.350 -0.000 0.000 0.263 55 E C 0.067 176.474 176.600 -0.322 0.000 1.073 55 E CA -0.261 55.608 56.400 -0.884 0.000 0.894 55 E CB 0.653 29.996 29.700 -0.596 0.000 1.008 55 E HN 0.644 nan 8.360 nan 0.000 0.420 56 L N 2.204 123.377 121.223 -0.083 0.000 2.641 56 L HA 0.269 4.608 4.340 -0.000 0.000 0.207 56 L C -0.221 176.780 176.870 0.217 0.000 1.049 56 L CA -0.088 54.790 54.840 0.063 0.000 0.866 56 L CB 0.560 42.717 42.059 0.163 0.000 1.264 56 L HN 0.576 nan 8.230 nan 0.000 0.483 57 Y N -0.664 119.652 120.300 0.027 0.000 2.900 57 Y HA 0.159 4.709 4.550 -0.000 0.000 0.318 57 Y C 0.280 176.220 175.900 0.067 0.000 1.457 57 Y CA -1.061 57.069 58.100 0.049 0.000 1.082 57 Y CB 0.622 39.122 38.460 0.068 0.000 1.419 57 Y HN -0.080 nan 8.280 nan 0.000 0.459 58 D N 0.071 120.365 120.400 -0.175 0.000 2.104 58 D HA -0.110 4.530 4.640 -0.000 0.000 0.194 58 D C 1.167 177.502 176.300 0.057 0.000 0.994 58 D CA 1.578 55.537 54.000 -0.067 0.000 0.830 58 D CB 0.155 40.906 40.800 -0.081 0.000 0.959 58 D HN 0.294 nan 8.370 nan 0.000 0.452 59 R N 0.151 120.696 120.500 0.075 0.000 2.432 59 R HA 0.231 4.571 4.340 -0.000 0.000 0.260 59 R C 0.151 176.528 176.300 0.129 0.000 0.935 59 R CA -0.148 55.974 56.100 0.037 0.000 1.080 59 R CB 0.653 30.842 30.300 -0.186 0.000 1.155 59 R HN 0.127 nan 8.270 nan 0.000 0.531 60 V N -0.264 119.770 119.914 0.199 0.000 2.540 60 V HA 0.862 4.982 4.120 -0.000 0.000 0.302 60 V C -0.356 175.898 176.094 0.267 0.000 1.035 60 V CA -0.632 61.812 62.300 0.239 0.000 0.873 60 V CB 1.695 33.651 31.823 0.222 0.000 0.992 60 V HN 0.251 nan 8.190 nan 0.000 0.428 61 G N 4.609 113.623 108.800 0.355 0.000 2.597 61 G HA2 0.760 4.720 3.960 -0.000 0.000 0.317 61 G HA3 0.760 4.720 3.960 -0.000 0.000 0.317 61 G C -1.626 173.455 174.900 0.301 0.000 1.230 61 G CA -0.705 44.590 45.100 0.324 0.000 0.996 61 G HN 1.099 nan 8.290 nan 0.000 0.490 62 F N 0.212 120.061 119.950 -0.168 0.000 2.574 62 F HA 0.751 5.278 4.527 -0.000 0.000 0.313 62 F C -0.514 175.072 175.800 -0.356 0.000 1.130 62 F CA -1.171 56.745 58.000 -0.138 0.000 0.936 62 F CB 1.769 40.732 39.000 -0.061 0.000 1.219 62 F HN 0.783 nan 8.300 nan 0.000 0.445 63 A N 4.018 126.472 122.820 -0.610 0.000 2.449 63 A HA 1.011 5.331 4.320 -0.000 0.000 0.302 63 A C -1.658 175.447 177.584 -0.797 0.000 1.048 63 A CA -0.151 51.586 52.037 -0.500 0.000 0.708 63 A CB 1.390 20.273 19.000 -0.195 0.000 1.274 63 A HN 1.713 nan 8.150 nan 0.000 0.410 64 A N 0.231 122.636 122.820 -0.692 0.000 2.527 64 A HA 1.013 5.333 4.320 -0.000 0.000 0.293 64 A C -0.384 176.761 177.584 -0.731 0.000 1.117 64 A CA -0.101 51.433 52.037 -0.839 0.000 0.723 64 A CB 1.517 19.863 19.000 -1.090 0.000 1.313 64 A HN 2.561 nan 8.150 nan 0.000 0.411 65 A N -0.583 121.911 122.820 -0.543 0.000 2.475 65 A HA 1.006 5.326 4.320 -0.000 0.000 0.301 65 A C 0.231 177.754 177.584 -0.101 0.000 1.059 65 A CA 0.223 52.087 52.037 -0.289 0.000 0.710 65 A CB 1.200 20.125 19.000 -0.126 0.000 1.288 65 A HN 2.877 nan 8.150 nan 0.000 0.408 66 G N 0.392 109.262 108.800 0.117 0.000 2.306 66 G HA2 0.121 4.081 3.960 -0.000 0.000 0.262 66 G HA3 0.121 4.081 3.960 -0.000 0.000 0.262 66 G C -0.500 174.623 174.900 0.373 0.000 1.263 66 G CA -0.303 44.931 45.100 0.223 0.000 1.088 66 G HN 0.892 nan 8.290 nan 0.000 0.489 67 K N 0.379 120.916 120.400 0.229 0.000 2.378 67 K HA 0.387 4.707 4.320 -0.000 0.000 0.288 67 K C 1.265 177.840 176.600 -0.042 0.000 1.057 67 K CA -0.234 56.113 56.287 0.100 0.000 0.971 67 K CB 0.139 32.632 32.500 -0.011 0.000 0.975 67 K HN 0.427 nan 8.250 nan 0.000 0.475 68 F N 5.468 125.243 119.950 -0.291 0.000 2.025 68 F HA -0.371 4.155 4.527 -0.000 0.000 0.297 68 F C 2.023 177.346 175.800 -0.795 0.000 1.132 68 F CA 2.507 60.023 58.000 -0.807 0.000 1.191 68 F CB -0.317 38.440 39.000 -0.405 0.000 0.963 68 F HN 0.782 nan 8.300 nan 0.000 0.481 69 N N 0.578 119.063 118.700 -0.358 0.000 2.247 69 N HA -0.254 4.486 4.740 -0.000 0.000 0.189 69 N C 1.403 176.628 175.510 -0.475 0.000 1.009 69 N CA 2.073 54.892 53.050 -0.385 0.000 0.872 69 N CB -0.986 37.410 38.487 -0.152 0.000 0.980 69 N HN 0.596 nan 8.380 nan 0.000 0.436 70 E N 0.172 120.056 120.200 -0.526 0.000 2.051 70 E HA -0.086 4.264 4.350 -0.000 0.000 0.189 70 E C 1.825 178.209 176.600 -0.360 0.000 0.979 70 E CA 1.184 57.167 56.400 -0.694 0.000 0.803 70 E CB -0.327 28.820 29.700 -0.922 0.000 0.761 70 E HN 0.618 nan 8.360 nan 0.000 0.451 71 F N 1.202 121.017 119.950 -0.225 0.000 2.416 71 F HA 0.147 4.674 4.527 0.000 0.000 0.296 71 F C 1.641 177.363 175.800 -0.131 0.000 1.099 71 F CA 0.742 58.701 58.000 -0.068 0.000 1.427 71 F CB -0.487 38.525 39.000 0.020 0.000 1.079 71 F HN -0.146 nan 8.300 nan 0.000 0.536 72 D N 0.891 120.829 120.400 -0.770 0.000 2.084 72 D HA -0.234 4.406 4.640 -0.000 0.000 0.194 72 D C 2.001 178.108 176.300 -0.321 0.000 0.990 72 D CA 1.887 55.505 54.000 -0.638 0.000 0.826 72 D CB -0.347 39.723 40.800 -1.216 0.000 0.971 72 D HN 0.304 nan 8.370 nan 0.000 0.453 73 N N -0.280 118.245 118.700 -0.292 0.000 2.023 73 N HA -0.226 4.514 4.740 -0.000 0.000 0.200 73 N C 1.966 177.483 175.510 0.013 0.000 1.048 73 N CA 2.082 55.071 53.050 -0.102 0.000 0.872 73 N CB -0.551 37.910 38.487 -0.043 0.000 1.070 73 N HN 0.226 nan 8.380 nan 0.000 0.441 74 L N 0.154 121.453 121.223 0.126 0.000 2.030 74 L HA -0.334 4.006 4.340 -0.000 0.000 0.222 74 L C 2.747 179.747 176.870 0.216 0.000 1.082 74 L CA 1.982 56.973 54.840 0.251 0.000 0.785 74 L CB -0.639 41.583 42.059 0.270 0.000 0.895 74 L HN 0.423 nan 8.230 nan 0.000 0.439 75 R N 0.089 120.554 120.500 -0.058 0.000 2.103 75 R HA -0.208 4.132 4.340 -0.000 0.000 0.242 75 R C 2.437 178.619 176.300 -0.197 0.000 1.142 75 R CA 1.773 57.592 56.100 -0.468 0.000 0.960 75 R CB -0.111 29.683 30.300 -0.844 0.000 0.858 75 R HN 0.360 nan 8.270 nan 0.000 0.439 76 R N -0.818 119.611 120.500 -0.117 0.000 2.075 76 R HA -0.063 4.277 4.340 -0.000 0.000 0.232 76 R C 2.436 178.736 176.300 0.000 0.000 1.126 76 R CA 1.261 57.323 56.100 -0.064 0.000 0.963 76 R CB -0.580 29.686 30.300 -0.055 0.000 0.858 76 R HN 0.392 nan 8.270 nan 0.000 0.435 77 G N 0.482 109.309 108.800 0.046 0.000 2.469 77 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.219 77 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.219 77 G C 1.510 176.447 174.900 0.061 0.000 1.150 77 G CA 1.023 46.166 45.100 0.072 0.000 0.763 77 G HN 0.467 nan 8.290 nan 0.000 0.561 78 G N 1.105 109.948 108.800 0.073 0.000 2.459 78 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.217 78 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.217 78 G C 1.760 176.692 174.900 0.054 0.000 1.183 78 G CA 0.905 45.995 45.100 -0.017 0.000 0.776 78 G HN 0.428 nan 8.290 nan 0.000 0.552 79 I N 0.252 120.843 120.570 0.035 0.000 2.091 79 I HA -0.265 3.905 4.170 -0.000 0.000 0.239 79 I C 3.092 179.245 176.117 0.060 0.000 1.061 79 I CA 1.489 62.815 61.300 0.044 0.000 1.317 79 I CB -0.565 37.433 38.000 -0.004 0.000 1.031 79 I HN 0.226 nan 8.210 nan 0.000 0.401 80 Q N 0.309 120.139 119.800 0.049 0.000 2.014 80 Q HA -0.275 4.065 4.340 -0.000 0.000 0.207 80 Q C 2.218 178.249 176.000 0.051 0.000 0.993 80 Q CA 2.215 58.044 55.803 0.044 0.000 0.850 80 Q CB -0.821 27.945 28.738 0.046 0.000 0.916 80 Q HN 0.475 nan 8.270 nan 0.000 0.417 81 F N 1.152 121.066 119.950 -0.061 0.000 2.043 81 F HA -0.338 4.189 4.527 -0.000 0.000 0.297 81 F C 2.306 178.041 175.800 -0.108 0.000 1.118 81 F CA 2.022 59.971 58.000 -0.085 0.000 1.202 81 F CB -0.603 38.314 39.000 -0.137 0.000 0.965 81 F HN 0.102 nan 8.300 nan 0.000 0.482 82 A N 0.146 122.961 122.820 -0.008 0.000 1.869 82 A HA -0.299 4.021 4.320 -0.000 0.000 0.218 82 A C 2.128 179.508 177.584 -0.340 0.000 1.203 82 A CA 2.295 54.168 52.037 -0.274 0.000 0.638 82 A CB -1.387 17.503 19.000 -0.184 0.000 0.831 82 A HN 0.554 nan 8.150 nan 0.000 0.450 83 D N -0.991 119.387 120.400 -0.036 0.000 2.123 83 D HA -0.107 4.533 4.640 -0.000 0.000 0.196 83 D C 2.109 178.426 176.300 0.029 0.000 0.992 83 D CA 1.884 55.958 54.000 0.123 0.000 0.833 83 D CB -0.593 40.278 40.800 0.120 0.000 0.954 83 D HN 0.441 nan 8.370 nan 0.000 0.455 84 T N 1.380 115.894 114.554 -0.066 0.000 2.665 84 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 84 T C 1.953 176.612 174.700 -0.068 0.000 1.035 84 T CA 1.027 63.089 62.100 -0.064 0.000 1.151 84 T CB 0.025 68.816 68.868 -0.129 0.000 0.862 84 T HN 0.104 nan 8.240 nan 0.000 0.438 85 R N 0.617 120.959 120.500 -0.264 0.000 2.073 85 R HA -0.019 4.321 4.340 -0.000 0.000 0.234 85 R C 2.860 179.170 176.300 0.016 0.000 1.134 85 R CA 1.515 57.501 56.100 -0.190 0.000 0.952 85 R CB -1.381 28.610 30.300 -0.516 0.000 0.850 85 R HN 0.514 nan 8.270 nan 0.000 0.433 86 G N 0.325 109.103 108.800 -0.036 0.000 2.476 86 G HA2 -0.342 3.617 3.960 -0.000 0.000 0.218 86 G HA3 -0.342 3.617 3.960 -0.000 0.000 0.218 86 G C 1.402 176.420 174.900 0.197 0.000 1.164 86 G CA 0.916 46.108 45.100 0.153 0.000 0.768 86 G HN 0.340 nan 8.290 nan 0.000 0.560 87 Y N 1.804 122.129 120.300 0.042 0.000 2.242 87 Y HA 0.150 4.700 4.550 -0.000 0.000 0.291 87 Y C 2.773 178.652 175.900 -0.034 0.000 1.137 87 Y CA 0.947 59.054 58.100 0.011 0.000 1.181 87 Y CB -0.218 38.237 38.460 -0.008 0.000 0.989 87 Y HN 0.242 nan 8.280 nan 0.000 0.527 88 A N -2.339 120.458 122.820 -0.038 0.000 2.238 88 A HA 0.188 4.508 4.320 -0.000 0.000 0.210 88 A C 0.231 177.496 177.584 -0.531 0.000 1.179 88 A CA 0.353 52.213 52.037 -0.295 0.000 0.827 88 A CB -0.277 18.582 19.000 -0.234 0.000 0.856 88 A HN 0.490 nan 8.150 nan 0.000 0.488 89 Y N -0.948 119.293 120.300 -0.097 0.000 2.741 89 Y HA 0.295 4.845 4.550 -0.000 0.000 0.208 89 Y C -0.176 175.693 175.900 -0.053 0.000 2.219 89 Y CA -0.924 57.130 58.100 -0.077 0.000 1.141 89 Y CB -0.038 38.381 38.460 -0.069 0.000 1.443 89 Y HN -0.019 nan 8.280 nan 0.000 0.425 90 D N 0.424 120.942 120.400 0.196 0.000 2.377 90 D HA 0.183 4.823 4.640 -0.000 0.000 0.245 90 D C 0.721 177.100 176.300 0.132 0.000 1.196 90 D CA -0.078 53.986 54.000 0.108 0.000 0.962 90 D CB 0.879 41.726 40.800 0.077 0.000 1.127 90 D HN 0.297 nan 8.370 nan 0.000 0.471 91 R N -0.050 120.535 120.500 0.142 0.000 2.161 91 R HA 0.035 4.375 4.340 -0.000 0.000 0.213 91 R C 1.724 178.183 176.300 0.264 0.000 1.055 91 R CA 0.573 56.820 56.100 0.245 0.000 0.996 91 R CB 0.251 30.681 30.300 0.216 0.000 0.901 91 R HN 0.270 nan 8.270 nan 0.000 0.456 92 R N -0.040 120.549 120.500 0.148 0.000 2.323 92 R HA -0.077 4.263 4.340 -0.000 0.000 0.198 92 R C 1.133 177.495 176.300 0.103 0.000 0.988 92 R CA 1.066 57.240 56.100 0.123 0.000 1.041 92 R CB -0.065 30.211 30.300 -0.041 0.000 0.926 92 R HN 0.304 nan 8.270 nan 0.000 0.476 93 D N 0.302 120.737 120.400 0.059 0.000 2.219 93 D HA -0.084 4.556 4.640 -0.000 0.000 0.205 93 D C 0.027 176.306 176.300 -0.034 0.000 0.970 93 D CA 0.446 54.434 54.000 -0.020 0.000 0.851 93 D CB 0.346 41.092 40.800 -0.090 0.000 0.943 93 D HN -0.152 nan 8.370 nan 0.000 0.488 94 V N 1.444 121.341 119.914 -0.028 0.000 2.479 94 V HA 0.273 4.393 4.120 -0.000 0.000 0.281 94 V C 0.559 176.678 176.094 0.042 0.000 1.031 94 V CA 0.438 62.681 62.300 -0.095 0.000 1.038 94 V CB 0.591 32.171 31.823 -0.406 0.000 0.981 94 V HN 0.374 nan 8.190 nan 0.000 0.478 95 T N 1.412 115.980 114.554 0.023 0.000 2.906 95 T HA 0.562 4.912 4.350 -0.000 0.000 0.295 95 T C 1.160 175.872 174.700 0.020 0.000 1.075 95 T CA -0.045 62.087 62.100 0.053 0.000 1.005 95 T CB 1.869 70.761 68.868 0.042 0.000 1.136 95 T HN 0.577 nan 8.240 nan 0.000 0.498 96 G N 0.653 109.485 108.800 0.053 0.000 2.418 96 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.217 96 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.217 96 G C 1.418 176.171 174.900 -0.245 0.000 1.158 96 G CA 0.892 46.010 45.100 0.030 0.000 0.771 96 G HN 0.920 nan 8.290 nan 0.000 0.545 97 R N 0.387 120.703 120.500 -0.306 0.000 2.081 97 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 97 R C 2.480 178.567 176.300 -0.355 0.000 1.131 97 R CA 1.907 57.660 56.100 -0.579 0.000 0.960 97 R CB -0.526 29.645 30.300 -0.215 0.000 0.856 97 R HN 0.518 nan 8.270 nan 0.000 0.436 98 Q N 0.626 120.315 119.800 -0.185 0.000 2.084 98 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 98 Q C 2.233 178.118 176.000 -0.193 0.000 0.978 98 Q CA 1.630 57.352 55.803 -0.136 0.000 0.844 98 Q CB -0.107 28.606 28.738 -0.043 0.000 0.898 98 Q HN 0.500 nan 8.270 nan 0.000 0.426 99 L N 0.343 121.464 121.223 -0.169 0.000 2.083 99 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 99 L C 2.602 179.328 176.870 -0.239 0.000 1.083 99 L CA 1.033 55.736 54.840 -0.228 0.000 0.752 99 L CB -0.512 41.502 42.059 -0.076 0.000 0.899 99 L HN 0.343 nan 8.230 nan 0.000 0.433 100 A N -0.052 122.646 122.820 -0.203 0.000 1.902 100 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 100 A C 2.094 179.598 177.584 -0.134 0.000 1.181 100 A CA 1.989 53.944 52.037 -0.137 0.000 0.623 100 A CB -0.659 18.098 19.000 -0.405 0.000 0.818 100 A HN 0.466 nan 8.150 nan 0.000 0.443 101 N N 0.472 119.044 118.700 -0.214 0.000 2.120 101 N HA -0.130 4.610 4.740 -0.000 0.000 0.188 101 N C 1.580 176.970 175.510 -0.200 0.000 1.024 101 N CA 1.874 54.818 53.050 -0.176 0.000 0.852 101 N CB -0.421 37.962 38.487 -0.173 0.000 1.003 101 N HN 0.206 nan 8.380 nan 0.000 0.424 102 V N 0.297 120.012 119.914 -0.331 0.000 2.407 102 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 102 V C 1.906 177.812 176.094 -0.313 0.000 1.055 102 V CA 1.325 63.339 62.300 -0.476 0.000 1.049 102 V CB -0.852 30.403 31.823 -0.947 0.000 0.662 102 V HN 0.224 nan 8.190 nan 0.000 0.455 103 Y N 0.811 121.005 120.300 -0.177 0.000 2.184 103 Y HA -0.041 4.509 4.550 -0.000 0.000 0.290 103 Y C 2.587 178.438 175.900 -0.081 0.000 1.129 103 Y CA 0.700 58.745 58.100 -0.091 0.000 1.144 103 Y CB -1.263 37.177 38.460 -0.034 0.000 0.995 103 Y HN 0.162 nan 8.280 nan 0.000 0.513 104 A N 0.271 123.134 122.820 0.071 0.000 1.884 104 A HA -0.295 4.025 4.320 -0.000 0.000 0.219 104 A C 2.221 179.789 177.584 -0.027 0.000 1.197 104 A CA 2.147 54.180 52.037 -0.006 0.000 0.637 104 A CB -0.785 18.192 19.000 -0.039 0.000 0.827 104 A HN 0.448 nan 8.150 nan 0.000 0.450 105 Q N -0.804 118.964 119.800 -0.052 0.000 2.045 105 Q HA -0.178 4.162 4.340 -0.000 0.000 0.206 105 Q C 2.262 178.241 176.000 -0.035 0.000 0.991 105 Q CA 2.215 57.986 55.803 -0.054 0.000 0.851 105 Q CB -1.237 27.451 28.738 -0.084 0.000 0.911 105 Q HN 0.700 nan 8.270 nan 0.000 0.418 106 T N 2.032 116.568 114.554 -0.030 0.000 2.708 106 T HA -0.088 4.262 4.350 -0.000 0.000 0.266 106 T C 2.143 176.826 174.700 -0.028 0.000 1.037 106 T CA 0.948 63.036 62.100 -0.021 0.000 1.146 106 T CB -0.252 68.630 68.868 0.023 0.000 0.865 106 T HN 0.130 nan 8.240 nan 0.000 0.435 107 L N 0.525 121.751 121.223 0.005 0.000 2.056 107 L HA 0.051 4.391 4.340 -0.000 0.000 0.207 107 L C 2.991 179.884 176.870 0.037 0.000 1.078 107 L CA 1.227 56.069 54.840 0.002 0.000 0.749 107 L CB -0.806 41.271 42.059 0.029 0.000 0.901 107 L HN 0.353 nan 8.230 nan 0.000 0.433 108 G N -1.222 107.587 108.800 0.015 0.000 2.432 108 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.219 108 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.219 108 G C 1.559 176.523 174.900 0.107 0.000 1.135 108 G CA 1.277 46.408 45.100 0.053 0.000 0.767 108 G HN 0.267 nan 8.290 nan 0.000 0.550 109 T N 1.117 115.695 114.554 0.040 0.000 2.698 109 T HA 0.007 4.357 4.350 -0.000 0.000 0.260 109 T C 2.371 177.076 174.700 0.009 0.000 1.044 109 T CA 0.792 62.902 62.100 0.017 0.000 1.149 109 T CB -0.192 68.666 68.868 -0.018 0.000 0.864 109 T HN 0.201 nan 8.240 nan 0.000 0.419 110 I N 0.796 121.343 120.570 -0.039 0.000 2.091 110 I HA -0.266 3.904 4.170 -0.000 0.000 0.240 110 I C 2.145 178.270 176.117 0.014 0.000 1.046 110 I CA 1.874 63.120 61.300 -0.089 0.000 1.306 110 I CB -0.451 37.383 38.000 -0.278 0.000 1.018 110 I HN 0.206 nan 8.210 nan 0.000 0.404 111 F N 0.702 120.628 119.950 -0.040 0.000 2.373 111 F HA -0.233 4.294 4.527 -0.000 0.000 0.300 111 F C 2.122 177.935 175.800 0.023 0.000 1.080 111 F CA 1.741 59.758 58.000 0.029 0.000 1.417 111 F CB -0.159 38.884 39.000 0.071 0.000 1.070 111 F HN -0.029 nan 8.300 nan 0.000 0.546 112 T N -1.066 113.460 114.554 -0.046 0.000 3.111 112 T HA -0.011 4.339 4.350 -0.000 0.000 0.236 112 T C 1.232 175.873 174.700 -0.099 0.000 0.984 112 T CA 0.469 62.505 62.100 -0.107 0.000 1.195 112 T CB -0.051 68.837 68.868 0.032 0.000 0.929 112 T HN 0.274 nan 8.240 nan 0.000 0.431 113 E N 1.255 121.425 120.200 -0.049 0.000 2.411 113 E HA 0.209 4.559 4.350 -0.000 0.000 0.204 113 E C 0.041 176.616 176.600 -0.042 0.000 1.059 113 E CA -0.185 56.191 56.400 -0.040 0.000 1.112 113 E CB 0.285 29.971 29.700 -0.023 0.000 1.168 113 E HN 0.362 nan 8.360 nan 0.000 0.445 114 Q N -1.483 118.284 119.800 -0.055 0.000 2.565 114 Q HA 0.496 4.836 4.340 -0.000 0.000 0.294 114 Q C 0.024 176.003 176.000 -0.036 0.000 1.005 114 Q CA 0.013 55.794 55.803 -0.037 0.000 0.771 114 Q CB 1.490 30.209 28.738 -0.033 0.000 1.486 114 Q HN 0.080 nan 8.270 nan 0.000 0.422 115 A N 1.534 124.349 122.820 -0.009 0.000 1.865 115 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 115 A C 0.604 178.187 177.584 -0.002 0.000 1.191 115 A CA 1.630 53.664 52.037 -0.005 0.000 0.623 115 A CB -0.041 18.967 19.000 0.013 0.000 0.826 115 A HN 0.460 nan 8.150 nan 0.000 0.444 116 K N -0.137 120.285 120.400 0.036 0.000 2.443 116 K HA 0.454 4.774 4.320 -0.000 0.000 0.252 116 K C -3.263 173.410 176.600 0.121 0.000 0.933 116 K CA -2.416 53.906 56.287 0.059 0.000 0.792 116 K CB 1.922 34.467 32.500 0.075 0.000 1.185 116 K HN -0.015 nan 8.250 nan 0.000 0.425 117 P HA 0.061 nan 4.420 nan 0.000 0.275 117 P C -0.964 176.549 177.300 0.355 0.000 1.228 117 P CA -0.259 62.999 63.100 0.263 0.000 0.786 117 P CB 0.181 32.117 31.700 0.393 0.000 0.927 118 Y N 1.219 121.620 120.300 0.169 0.000 2.650 118 Y HA -0.020 4.529 4.550 -0.000 0.000 0.331 118 Y C 1.302 177.271 175.900 0.115 0.000 1.165 118 Y CA -0.186 57.990 58.100 0.126 0.000 1.473 118 Y CB -0.420 38.118 38.460 0.130 0.000 1.224 118 Y HN 0.429 nan 8.280 nan 0.000 0.533 119 E N 3.563 123.854 120.200 0.151 0.000 2.222 119 E HA 0.271 4.621 4.350 -0.000 0.000 0.312 119 E C -0.426 176.239 176.600 0.108 0.000 1.263 119 E CA -0.250 56.189 56.400 0.065 0.000 1.356 119 E CB -0.256 29.455 29.700 0.018 0.000 1.180 119 E HN 0.367 nan 8.360 nan 0.000 0.494 120 V N -1.594 118.423 119.914 0.172 0.000 3.130 120 V HA 0.605 4.725 4.120 -0.000 0.000 0.310 120 V C -0.837 175.331 176.094 0.122 0.000 1.158 120 V CA -1.094 61.300 62.300 0.157 0.000 1.029 120 V CB 2.512 34.457 31.823 0.204 0.000 1.057 120 V HN 0.271 nan 8.190 nan 0.000 0.436 121 E N 1.363 121.567 120.200 0.007 0.000 2.287 121 E HA 0.624 4.974 4.350 -0.000 0.000 0.274 121 E C -2.031 174.459 176.600 -0.185 0.000 0.896 121 E CA -0.633 55.744 56.400 -0.039 0.000 0.788 121 E CB 1.923 31.619 29.700 -0.007 0.000 1.244 121 E HN 0.701 nan 8.360 nan 0.000 0.408 122 L N 2.426 123.512 121.223 -0.228 0.000 2.334 122 L HA 0.540 4.880 4.340 -0.000 0.000 0.272 122 L C -0.598 176.096 176.870 -0.293 0.000 1.020 122 L CA -0.924 53.665 54.840 -0.418 0.000 0.812 122 L CB 1.616 43.381 42.059 -0.489 0.000 1.264 122 L HN 0.674 nan 8.230 nan 0.000 0.439 123 C N 2.883 121.973 119.300 -0.350 0.000 2.383 123 C HA 0.707 5.167 4.460 -0.000 0.000 0.330 123 C C -0.533 174.451 174.990 -0.010 0.000 1.168 123 C CA -0.589 58.371 59.018 -0.097 0.000 1.374 123 C CB 0.269 28.013 27.740 0.008 0.000 2.014 123 C HN 0.498 nan 8.230 nan 0.000 0.439 124 V N 6.255 126.246 119.914 0.127 0.000 2.406 124 V HA 0.685 4.805 4.120 -0.000 0.000 0.272 124 V C 0.772 177.062 176.094 0.328 0.000 1.043 124 V CA 0.247 62.696 62.300 0.247 0.000 0.915 124 V CB 1.187 33.158 31.823 0.247 0.000 0.988 124 V HN 1.074 nan 8.190 nan 0.000 0.466 125 A N 4.751 127.797 122.820 0.376 0.000 2.350 125 A HA 0.830 5.150 4.320 -0.000 0.000 0.324 125 A C -0.440 177.313 177.584 0.281 0.000 1.118 125 A CA -0.606 51.618 52.037 0.312 0.000 0.783 125 A CB 1.411 20.579 19.000 0.280 0.000 1.236 125 A HN 0.813 nan 8.150 nan 0.000 0.457 126 E N 0.988 121.313 120.200 0.208 0.000 2.336 126 E HA 0.728 5.078 4.350 -0.000 0.000 0.267 126 E C -1.739 174.917 176.600 0.093 0.000 0.906 126 E CA -0.579 55.919 56.400 0.162 0.000 0.781 126 E CB 2.163 31.964 29.700 0.168 0.000 1.261 126 E HN 0.449 nan 8.360 nan 0.000 0.436 127 V N 1.289 121.236 119.914 0.055 0.000 3.007 127 V HA 0.601 4.721 4.120 -0.000 0.000 0.311 127 V C -0.489 175.590 176.094 -0.024 0.000 1.120 127 V CA -0.540 61.768 62.300 0.013 0.000 0.980 127 V CB 1.881 33.719 31.823 0.024 0.000 1.033 127 V HN 0.935 nan 8.190 nan 0.000 0.429 128 A N 1.769 124.581 122.820 -0.012 0.000 2.483 128 A HA 0.386 4.706 4.320 -0.000 0.000 0.238 128 A C -0.055 177.532 177.584 0.004 0.000 1.070 128 A CA 0.258 52.302 52.037 0.011 0.000 0.770 128 A CB -0.306 18.704 19.000 0.018 0.000 1.008 128 A HN 0.947 nan 8.150 nan 0.000 0.497 129 H N -0.337 118.776 119.070 0.073 0.000 2.757 129 H HA 0.137 4.693 4.556 -0.000 0.000 0.370 129 H C 0.900 176.295 175.328 0.111 0.000 1.172 129 H CA 1.164 57.274 56.048 0.104 0.000 1.426 129 H CB 0.132 29.953 29.762 0.098 0.000 1.438 129 H HN 0.756 nan 8.280 nan 0.000 0.612 130 Y N 1.460 121.861 120.300 0.168 0.000 2.062 130 Y HA -0.290 4.260 4.550 -0.000 0.000 0.276 130 Y C 2.302 178.245 175.900 0.072 0.000 1.189 130 Y CA 2.312 60.467 58.100 0.091 0.000 1.130 130 Y CB -0.714 37.794 38.460 0.080 0.000 0.959 130 Y HN 0.744 nan 8.280 nan 0.000 0.499 131 G N -0.157 108.627 108.800 -0.027 0.000 2.813 131 G HA2 0.050 4.010 3.960 -0.000 0.000 0.209 131 G HA3 0.050 4.010 3.960 -0.000 0.000 0.209 131 G C 0.165 175.006 174.900 -0.098 0.000 1.150 131 G CA 0.434 45.444 45.100 -0.149 0.000 0.785 131 G HN 0.587 nan 8.290 nan 0.000 0.535 132 E N -0.421 119.758 120.200 -0.035 0.000 2.334 132 E HA 0.583 4.933 4.350 -0.000 0.000 0.256 132 E C -1.135 175.453 176.600 -0.020 0.000 0.958 132 E CA -0.861 55.533 56.400 -0.011 0.000 0.821 132 E CB 1.082 30.804 29.700 0.037 0.000 1.269 132 E HN 0.017 nan 8.360 nan 0.000 0.413 133 T N -1.221 113.327 114.554 -0.009 0.000 2.840 133 T HA 0.591 4.941 4.350 -0.000 0.000 0.287 133 T C -0.600 174.100 174.700 0.000 0.000 0.991 133 T CA -0.932 61.159 62.100 -0.015 0.000 0.964 133 T CB 1.137 69.993 68.868 -0.021 0.000 0.954 133 T HN 0.555 nan 8.240 nan 0.000 0.438 134 K N 2.668 123.068 120.400 -0.001 0.000 2.575 134 K HA 0.287 4.607 4.320 -0.000 0.000 0.255 134 K C -0.905 175.692 176.600 -0.005 0.000 0.953 134 K CA -0.684 55.607 56.287 0.007 0.000 0.840 134 K CB 1.775 34.293 32.500 0.031 0.000 1.303 134 K HN 0.671 nan 8.250 nan 0.000 0.438 135 R N 3.707 124.201 120.500 -0.010 0.000 2.449 135 R HA 0.151 4.491 4.340 -0.000 0.000 0.296 135 R C -2.208 174.076 176.300 -0.028 0.000 1.047 135 R CA -1.504 54.583 56.100 -0.022 0.000 1.018 135 R CB -0.151 30.131 30.300 -0.028 0.000 0.962 135 R HN 0.352 nan 8.270 nan 0.000 0.428 136 P HA -0.139 nan 4.420 nan 0.000 0.264 136 P C -0.844 176.423 177.300 -0.055 0.000 1.173 136 P CA 0.660 63.742 63.100 -0.030 0.000 0.761 136 P CB 0.474 32.150 31.700 -0.039 0.000 0.794 137 E N 1.842 122.022 120.200 -0.032 0.000 2.171 137 E HA 0.456 4.806 4.350 -0.000 0.000 0.271 137 E C -0.577 175.936 176.600 -0.145 0.000 0.916 137 E CA -0.703 55.623 56.400 -0.123 0.000 0.774 137 E CB 1.262 30.949 29.700 -0.022 0.000 1.128 137 E HN 0.320 nan 8.360 nan 0.000 0.403 138 L N 3.114 124.148 121.223 -0.314 0.000 2.325 138 L HA 0.528 4.868 4.340 -0.000 0.000 0.278 138 L C -0.998 175.609 176.870 -0.440 0.000 1.023 138 L CA -0.910 53.790 54.840 -0.234 0.000 0.811 138 L CB 0.680 42.629 42.059 -0.184 0.000 1.249 138 L HN 0.535 nan 8.230 nan 0.000 0.431 139 Y N 1.411 121.700 120.300 -0.017 0.000 2.477 139 Y HA 0.538 5.088 4.550 -0.000 0.000 0.347 139 Y C -0.234 175.641 175.900 -0.041 0.000 0.981 139 Y CA -0.844 57.240 58.100 -0.028 0.000 1.033 139 Y CB 2.148 40.608 38.460 0.001 0.000 1.245 139 Y HN 0.416 nan 8.280 nan 0.000 0.455 140 R N 3.734 124.281 120.500 0.078 0.000 2.468 140 R HA 0.533 4.873 4.340 -0.000 0.000 0.302 140 R C -2.124 174.167 176.300 -0.014 0.000 1.041 140 R CA -0.622 55.476 56.100 -0.004 0.000 0.899 140 R CB 0.436 30.704 30.300 -0.052 0.000 1.167 140 R HN 0.742 nan 8.270 nan 0.000 0.483 141 I N 3.982 124.534 120.570 -0.031 0.000 2.315 141 I HA 0.188 4.358 4.170 -0.000 0.000 0.291 141 I C 0.970 177.035 176.117 -0.086 0.000 1.006 141 I CA -0.157 61.114 61.300 -0.049 0.000 1.265 141 I CB 1.852 39.839 38.000 -0.021 0.000 1.387 141 I HN 0.560 nan 8.210 nan 0.000 0.475 142 T N 1.921 116.392 114.554 -0.139 0.000 2.862 142 T HA 0.257 4.607 4.350 -0.000 0.000 0.276 142 T C 1.205 175.762 174.700 -0.239 0.000 0.974 142 T CA -0.379 61.614 62.100 -0.179 0.000 0.966 142 T CB 0.479 69.153 68.868 -0.323 0.000 1.072 142 T HN 0.565 nan 8.240 nan 0.000 0.538 143 Y N 0.320 120.570 120.300 -0.083 0.000 2.538 143 Y HA -0.025 4.525 4.550 -0.000 0.000 0.287 143 Y C 1.325 177.106 175.900 -0.197 0.000 1.157 143 Y CA 1.035 59.102 58.100 -0.055 0.000 1.338 143 Y CB -1.215 37.257 38.460 0.020 0.000 0.970 143 Y HN 0.668 nan 8.280 nan 0.000 0.564 144 D N -1.446 118.475 120.400 -0.800 0.000 2.369 144 D HA 0.246 4.886 4.640 -0.000 0.000 0.211 144 D C 1.745 177.770 176.300 -0.457 0.000 1.077 144 D CA 0.297 53.704 54.000 -0.990 0.000 0.842 144 D CB 0.097 40.092 40.800 -1.342 0.000 0.947 144 D HN 0.437 nan 8.370 nan 0.000 0.509 145 G N -0.370 108.255 108.800 -0.292 0.000 2.159 145 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.227 145 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.227 145 G C 0.131 174.936 174.900 -0.159 0.000 0.986 145 G CA 0.037 45.041 45.100 -0.159 0.000 0.651 145 G HN 0.336 nan 8.290 nan 0.000 0.523 146 S N 0.361 115.924 115.700 -0.228 0.000 2.499 146 S HA 0.611 5.081 4.470 -0.000 0.000 0.275 146 S C 0.174 174.700 174.600 -0.125 0.000 1.257 146 S CA -0.087 58.006 58.200 -0.180 0.000 1.050 146 S CB 1.267 64.329 63.200 -0.230 0.000 0.937 146 S HN 0.807 nan 8.310 nan 0.000 0.490 147 I N 2.910 123.436 120.570 -0.072 0.000 2.465 147 I HA 0.789 4.959 4.170 -0.000 0.000 0.291 147 I C -0.628 175.492 176.117 0.005 0.000 1.014 147 I CA -0.629 60.659 61.300 -0.020 0.000 1.093 147 I CB 1.195 39.194 38.000 -0.001 0.000 1.267 147 I HN 0.653 nan 8.210 nan 0.000 0.431 148 A N 5.233 128.067 122.820 0.022 0.000 2.454 148 A HA 0.666 4.986 4.320 -0.000 0.000 0.302 148 A C -1.624 175.947 177.584 -0.021 0.000 1.079 148 A CA -0.568 51.461 52.037 -0.014 0.000 0.731 148 A CB 1.402 20.365 19.000 -0.062 0.000 1.299 148 A HN 0.736 nan 8.150 nan 0.000 0.413 149 D N 1.623 121.956 120.400 -0.112 0.000 2.404 149 D HA 0.230 4.870 4.640 -0.000 0.000 0.267 149 D C -0.448 175.679 176.300 -0.290 0.000 1.194 149 D CA -0.287 53.534 54.000 -0.299 0.000 0.910 149 D CB 0.294 40.777 40.800 -0.529 0.000 1.090 149 D HN 0.512 nan 8.370 nan 0.000 0.511 150 E N 1.462 121.494 120.200 -0.281 0.000 2.422 150 E HA 0.091 4.441 4.350 -0.000 0.000 0.260 150 E C -1.688 174.706 176.600 -0.343 0.000 1.108 150 E CA -1.192 55.020 56.400 -0.312 0.000 0.943 150 E CB 0.960 30.437 29.700 -0.371 0.000 0.961 150 E HN 0.301 nan 8.360 nan 0.000 0.443 151 P HA 0.185 nan 4.420 nan 0.000 0.286 151 P C 0.022 176.988 177.300 -0.556 0.000 1.269 151 P CA 0.468 63.290 63.100 -0.463 0.000 0.908 151 P CB 0.599 31.976 31.700 -0.538 0.000 1.395 152 H N -1.294 117.688 119.070 -0.146 0.000 2.545 152 H HA 0.376 4.932 4.556 -0.000 0.000 0.251 152 H C 0.202 175.483 175.328 -0.080 0.000 0.934 152 H CA 0.128 56.157 56.048 -0.032 0.000 1.116 152 H CB 0.496 30.303 29.762 0.075 0.000 1.439 152 H HN 0.036 nan 8.280 nan 0.000 0.445 153 F N -1.647 118.184 119.950 -0.199 0.000 2.719 153 F HA 0.645 5.172 4.527 -0.000 0.000 0.309 153 F C -2.027 173.683 175.800 -0.151 0.000 1.138 153 F CA -1.386 56.482 58.000 -0.221 0.000 0.943 153 F CB 1.186 39.976 39.000 -0.350 0.000 1.304 153 F HN -0.294 nan 8.300 nan 0.000 0.445 154 V N 2.143 122.056 119.914 -0.001 0.000 2.876 154 V HA 0.791 4.911 4.120 -0.000 0.000 0.312 154 V C -1.091 175.044 176.094 0.069 0.000 1.085 154 V CA -0.830 61.437 62.300 -0.054 0.000 0.945 154 V CB 2.187 33.978 31.823 -0.054 0.000 1.017 154 V HN 0.821 nan 8.190 nan 0.000 0.428 155 V N 4.979 124.921 119.914 0.046 0.000 2.656 155 V HA 0.636 4.756 4.120 -0.000 0.000 0.307 155 V C -0.427 175.677 176.094 0.017 0.000 1.051 155 V CA -0.434 61.901 62.300 0.059 0.000 0.893 155 V CB 1.968 33.847 31.823 0.093 0.000 0.999 155 V HN 0.861 nan 8.190 nan 0.000 0.426 156 M N 2.439 122.044 119.600 0.008 0.000 2.501 156 M HA 0.740 5.220 4.480 -0.000 0.000 0.293 156 M C 0.186 176.479 176.300 -0.011 0.000 1.192 156 M CA -0.034 55.257 55.300 -0.016 0.000 0.886 156 M CB 2.454 35.021 32.600 -0.055 0.000 1.710 156 M HN 1.027 nan 8.290 nan 0.000 0.457 157 G N 1.243 110.040 108.800 -0.005 0.000 2.819 157 G HA2 0.254 4.214 3.960 -0.000 0.000 0.682 157 G HA3 0.254 4.214 3.960 -0.000 0.000 0.682 157 G C 0.127 175.035 174.900 0.013 0.000 1.481 157 G CA -0.166 44.935 45.100 0.003 0.000 0.904 157 G HN 1.615 nan 8.290 nan 0.000 0.563 158 G N -0.922 107.888 108.800 0.016 0.000 2.578 158 G HA2 0.245 4.205 3.960 -0.000 0.000 0.284 158 G HA3 0.245 4.205 3.960 -0.000 0.000 0.284 158 G C 0.890 175.800 174.900 0.017 0.000 1.283 158 G CA 1.469 46.579 45.100 0.017 0.000 0.944 158 G HN 2.881 nan 8.290 nan 0.000 0.558 159 T N -1.990 112.574 114.554 0.016 0.000 2.747 159 T HA 0.552 4.902 4.350 -0.000 0.000 0.301 159 T C 1.557 176.268 174.700 0.019 0.000 0.952 159 T CA 0.842 62.952 62.100 0.016 0.000 0.983 159 T CB 0.737 69.613 68.868 0.014 0.000 0.930 159 T HN 1.519 nan 8.240 nan 0.000 0.494 160 T N 1.571 116.138 114.554 0.022 0.000 3.009 160 T HA 0.040 4.390 4.350 -0.000 0.000 0.258 160 T C 1.452 176.172 174.700 0.033 0.000 1.063 160 T CA 0.318 62.435 62.100 0.028 0.000 1.139 160 T CB -0.177 68.708 68.868 0.028 0.000 0.890 160 T HN 0.579 nan 8.240 nan 0.000 0.471 161 E N 2.647 122.864 120.200 0.028 0.000 2.049 161 E HA -0.067 4.283 4.350 -0.000 0.000 0.198 161 E C -0.499 176.117 176.600 0.028 0.000 1.007 161 E CA 1.693 58.111 56.400 0.029 0.000 0.809 161 E CB -1.655 28.058 29.700 0.022 0.000 0.749 161 E HN 0.464 nan 8.360 nan 0.000 0.450 162 P HA -0.071 nan 4.420 nan 0.000 0.221 162 P C 0.986 178.290 177.300 0.007 0.000 1.150 162 P CA 1.079 64.186 63.100 0.012 0.000 0.800 162 P CB 0.060 31.765 31.700 0.008 0.000 0.787 163 I N -0.807 119.771 120.570 0.013 0.000 2.400 163 I HA -0.096 4.074 4.170 -0.000 0.000 0.248 163 I C 2.356 178.475 176.117 0.003 0.000 1.109 163 I CA 1.039 62.340 61.300 0.002 0.000 1.425 163 I CB -0.895 37.113 38.000 0.013 0.000 1.094 163 I HN -0.123 nan 8.210 nan 0.000 0.425 164 A N 1.393 124.248 122.820 0.059 0.000 1.933 164 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 164 A C 2.034 179.667 177.584 0.083 0.000 1.175 164 A CA 1.872 53.997 52.037 0.147 0.000 0.628 164 A CB -0.647 18.456 19.000 0.172 0.000 0.814 164 A HN 0.400 nan 8.150 nan 0.000 0.444 165 N N 0.683 119.407 118.700 0.039 0.000 2.084 165 N HA -0.100 4.640 4.740 -0.000 0.000 0.190 165 N C 1.927 177.423 175.510 -0.023 0.000 1.030 165 N CA 1.704 54.765 53.050 0.019 0.000 0.849 165 N CB -0.744 37.751 38.487 0.015 0.000 1.012 165 N HN 0.452 nan 8.380 nan 0.000 0.423 166 A N 1.595 124.390 122.820 -0.043 0.000 1.865 166 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 166 A C 2.398 179.908 177.584 -0.124 0.000 1.191 166 A CA 1.115 53.113 52.037 -0.065 0.000 0.623 166 A CB -0.972 17.994 19.000 -0.057 0.000 0.826 166 A HN 0.216 nan 8.150 nan 0.000 0.444 167 L N -0.803 120.279 121.223 -0.234 0.000 1.963 167 L HA -0.316 4.023 4.340 -0.000 0.000 0.220 167 L C 2.611 179.254 176.870 -0.378 0.000 1.076 167 L CA 2.266 56.814 54.840 -0.487 0.000 0.772 167 L CB -0.655 40.732 42.059 -1.120 0.000 0.892 167 L HN 0.388 nan 8.230 nan 0.000 0.435 168 K N 0.012 120.259 120.400 -0.254 0.000 2.066 168 K HA -0.287 4.033 4.320 -0.000 0.000 0.221 168 K C 1.776 178.376 176.600 -0.001 0.000 1.056 168 K CA 2.585 58.864 56.287 -0.013 0.000 0.950 168 K CB -0.329 32.218 32.500 0.078 0.000 0.726 168 K HN 0.577 nan 8.250 nan 0.000 0.456 169 E N -0.251 119.937 120.200 -0.020 0.000 2.478 169 E HA -0.027 4.323 4.350 -0.000 0.000 0.194 169 E C 0.874 177.463 176.600 -0.019 0.000 1.045 169 E CA 0.854 57.248 56.400 -0.010 0.000 0.868 169 E CB 0.415 30.110 29.700 -0.009 0.000 0.885 169 E HN 0.205 nan 8.360 nan 0.000 0.505 170 S N -0.335 115.348 115.700 -0.029 0.000 2.664 170 S HA 0.120 4.590 4.470 -0.000 0.000 0.245 170 S C -0.548 174.051 174.600 -0.001 0.000 1.019 170 S CA -0.874 57.309 58.200 -0.028 0.000 0.996 170 S CB -0.237 62.939 63.200 -0.040 0.000 0.878 170 S HN 0.369 nan 8.310 nan 0.000 0.493 171 Y N 1.941 122.153 120.300 -0.147 0.000 2.332 171 Y HA 0.702 5.252 4.550 -0.000 0.000 0.326 171 Y C -0.427 175.402 175.900 -0.118 0.000 0.978 171 Y CA -0.940 57.068 58.100 -0.154 0.000 1.205 171 Y CB 0.887 39.196 38.460 -0.251 0.000 1.131 171 Y HN 0.344 nan 8.280 nan 0.000 0.462 172 A N 5.613 128.077 122.820 -0.594 0.000 2.325 172 A HA 0.585 4.904 4.320 -0.000 0.000 0.333 172 A C -0.519 176.508 177.584 -0.929 0.000 1.155 172 A CA -0.827 50.852 52.037 -0.597 0.000 0.814 172 A CB 0.678 19.501 19.000 -0.295 0.000 1.206 172 A HN 0.850 nan 8.150 nan 0.000 0.482 173 E N 0.459 120.270 120.200 -0.648 0.000 2.351 173 E HA 0.273 4.623 4.350 -0.000 0.000 0.255 173 E C -0.284 176.214 176.600 -0.171 0.000 1.188 173 E CA -0.367 55.794 56.400 -0.399 0.000 0.940 173 E CB 0.188 29.869 29.700 -0.032 0.000 1.094 173 E HN 0.690 nan 8.360 nan 0.000 0.474 174 N N -0.943 117.737 118.700 -0.033 0.000 2.696 174 N HA -0.263 4.477 4.740 -0.000 0.000 0.249 174 N C -0.735 174.779 175.510 0.006 0.000 1.090 174 N CA 0.130 53.181 53.050 0.002 0.000 0.716 174 N CB -0.803 37.678 38.487 -0.011 0.000 1.020 174 N HN 0.624 nan 8.380 nan 0.000 0.548 175 A N 0.222 123.042 122.820 -0.000 0.000 2.406 175 A HA 0.413 4.733 4.320 -0.000 0.000 0.243 175 A C 0.888 178.526 177.584 0.090 0.000 1.082 175 A CA 0.254 52.292 52.037 0.001 0.000 0.786 175 A CB 0.601 19.574 19.000 -0.045 0.000 1.029 175 A HN 0.350 nan 8.150 nan 0.000 0.495 176 S N -0.316 115.408 115.700 0.041 0.000 2.572 176 S HA 0.089 4.559 4.470 -0.000 0.000 0.267 176 S C 1.268 175.866 174.600 -0.003 0.000 1.361 176 S CA 0.156 58.387 58.200 0.052 0.000 1.009 176 S CB 0.074 63.277 63.200 0.005 0.000 0.888 176 S HN 1.213 nan 8.310 nan 0.000 0.553 177 L N 3.631 124.820 121.223 -0.056 0.000 1.994 177 L HA -0.007 4.333 4.340 -0.000 0.000 0.208 177 L C 2.826 179.543 176.870 -0.256 0.000 1.071 177 L CA 2.895 57.503 54.840 -0.387 0.000 0.745 177 L CB -1.592 40.297 42.059 -0.284 0.000 0.892 177 L HN 1.005 nan 8.230 nan 0.000 0.431 178 T N -2.196 112.280 114.554 -0.130 0.000 2.929 178 T HA -0.142 4.208 4.350 -0.000 0.000 0.271 178 T C 1.383 176.035 174.700 -0.080 0.000 1.085 178 T CA 1.684 63.728 62.100 -0.094 0.000 1.125 178 T CB -0.472 68.362 68.868 -0.056 0.000 0.874 178 T HN 0.502 nan 8.240 nan 0.000 0.494 179 D N 1.514 121.869 120.400 -0.075 0.000 2.107 179 D HA 0.202 4.842 4.640 -0.000 0.000 0.204 179 D C 2.597 178.859 176.300 -0.064 0.000 0.978 179 D CA 1.393 55.357 54.000 -0.059 0.000 0.852 179 D CB -0.921 39.850 40.800 -0.048 0.000 1.008 179 D HN 0.473 nan 8.370 nan 0.000 0.458 180 A N 0.585 123.360 122.820 -0.076 0.000 1.971 180 A HA -0.229 4.091 4.320 -0.000 0.000 0.222 180 A C 2.070 179.605 177.584 -0.082 0.000 1.182 180 A CA 1.389 53.389 52.037 -0.061 0.000 0.649 180 A CB -0.876 18.058 19.000 -0.109 0.000 0.818 180 A HN 0.226 nan 8.150 nan 0.000 0.458 181 L N -0.349 120.803 121.223 -0.119 0.000 1.994 181 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 181 L C 2.615 179.452 176.870 -0.054 0.000 1.071 181 L CA 2.086 56.872 54.840 -0.089 0.000 0.745 181 L CB -0.656 41.345 42.059 -0.097 0.000 0.892 181 L HN 0.390 nan 8.230 nan 0.000 0.431 182 R N -0.466 120.004 120.500 -0.050 0.000 2.080 182 R HA -0.187 4.153 4.340 -0.000 0.000 0.236 182 R C 2.263 178.543 176.300 -0.035 0.000 1.137 182 R CA 2.050 58.127 56.100 -0.038 0.000 0.943 182 R CB -0.830 29.449 30.300 -0.036 0.000 0.846 182 R HN 0.380 nan 8.270 nan 0.000 0.431 183 I N 0.928 121.477 120.570 -0.035 0.000 2.185 183 I HA -0.336 3.834 4.170 -0.000 0.000 0.246 183 I C 2.694 178.788 176.117 -0.039 0.000 1.088 183 I CA 1.639 62.920 61.300 -0.031 0.000 1.347 183 I CB -0.504 37.491 38.000 -0.009 0.000 1.041 183 I HN 0.250 nan 8.210 nan 0.000 0.415 184 A N 0.109 122.908 122.820 -0.035 0.000 1.897 184 A HA -0.084 4.236 4.320 -0.000 0.000 0.215 184 A C 2.409 179.977 177.584 -0.027 0.000 1.181 184 A CA 1.361 53.376 52.037 -0.036 0.000 0.620 184 A CB -0.798 18.187 19.000 -0.024 0.000 0.821 184 A HN 0.228 nan 8.150 nan 0.000 0.443 185 V N -0.099 119.801 119.914 -0.023 0.000 2.427 185 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 185 V C 3.021 179.104 176.094 -0.018 0.000 1.051 185 V CA 1.702 63.993 62.300 -0.015 0.000 1.048 185 V CB -1.082 30.732 31.823 -0.015 0.000 0.666 185 V HN 0.599 nan 8.190 nan 0.000 0.456 186 A N 0.295 123.100 122.820 -0.024 0.000 1.858 186 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 186 A C 2.460 180.028 177.584 -0.027 0.000 1.190 186 A CA 2.126 54.148 52.037 -0.024 0.000 0.617 186 A CB -0.929 18.055 19.000 -0.028 0.000 0.827 186 A HN 0.567 nan 8.150 nan 0.000 0.443 187 A N -0.555 122.242 122.820 -0.039 0.000 1.948 187 A HA -0.102 4.218 4.320 -0.000 0.000 0.220 187 A C 2.162 179.730 177.584 -0.028 0.000 1.177 187 A CA 1.644 53.653 52.037 -0.047 0.000 0.636 187 A CB -0.591 18.358 19.000 -0.085 0.000 0.815 187 A HN 0.488 nan 8.150 nan 0.000 0.449 188 L N -1.045 120.167 121.223 -0.018 0.000 2.156 188 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 188 L C 2.778 179.646 176.870 -0.003 0.000 1.095 188 L CA 0.791 55.628 54.840 -0.005 0.000 0.770 188 L CB -0.374 41.687 42.059 0.002 0.000 0.914 188 L HN 0.385 nan 8.230 nan 0.000 0.439 189 R N 0.488 120.984 120.500 -0.006 0.000 2.122 189 R HA -0.149 4.191 4.340 -0.000 0.000 0.236 189 R C 1.376 177.674 176.300 -0.003 0.000 1.129 189 R CA 1.196 57.293 56.100 -0.005 0.000 0.925 189 R CB -0.944 29.352 30.300 -0.007 0.000 0.850 189 R HN 0.331 nan 8.270 nan 0.000 0.431 206 A N 0.586 123.410 122.820 0.008 0.000 2.603 206 A HA 0.699 5.019 4.320 -0.000 0.000 0.277 206 A C 1.126 178.717 177.584 0.012 0.000 1.158 206 A CA 0.850 52.893 52.037 0.009 0.000 0.962 206 A CB 0.217 19.221 19.000 0.006 0.000 1.189 206 A HN 1.293 nan 8.150 nan 0.000 0.552 207 S N -0.072 115.636 115.700 0.013 0.000 2.602 207 S HA 0.535 5.005 4.470 -0.000 0.000 0.240 207 S C 0.022 174.635 174.600 0.022 0.000 0.992 207 S CA -0.256 57.953 58.200 0.015 0.000 0.971 207 S CB -0.088 63.119 63.200 0.012 0.000 0.855 207 S HN 0.342 nan 8.310 nan 0.000 0.481 208 L N 1.399 122.637 121.223 0.025 0.000 2.341 208 L HA 0.573 4.913 4.340 -0.000 0.000 0.267 208 L C -0.271 176.626 176.870 0.044 0.000 1.009 208 L CA -0.528 54.332 54.840 0.033 0.000 0.819 208 L CB 2.144 44.219 42.059 0.027 0.000 1.323 208 L HN 0.134 nan 8.230 nan 0.000 0.425 209 E N 1.514 121.750 120.200 0.061 0.000 2.158 209 E HA 0.525 4.875 4.350 -0.000 0.000 0.271 209 E C -1.464 175.187 176.600 0.085 0.000 0.911 209 E CA -0.476 55.971 56.400 0.078 0.000 0.767 209 E CB 2.695 32.456 29.700 0.101 0.000 1.120 209 E HN 0.180 nan 8.360 nan 0.000 0.405 210 V N 1.946 121.903 119.914 0.072 0.000 2.638 210 V HA 0.788 4.908 4.120 -0.000 0.000 0.306 210 V C -0.533 175.591 176.094 0.050 0.000 1.052 210 V CA -0.530 61.811 62.300 0.070 0.000 0.885 210 V CB 1.658 33.499 31.823 0.030 0.000 0.999 210 V HN 0.803 nan 8.190 nan 0.000 0.424 211 A N 3.744 126.616 122.820 0.087 0.000 2.602 211 A HA 1.013 5.333 4.320 -0.000 0.000 0.290 211 A C -1.121 176.516 177.584 0.088 0.000 1.114 211 A CA -0.339 51.674 52.037 -0.040 0.000 0.683 211 A CB 2.290 21.149 19.000 -0.234 0.000 1.281 211 A HN 1.805 nan 8.150 nan 0.000 0.416 212 V N -1.936 117.962 119.914 -0.027 0.000 3.049 212 V HA 0.784 4.904 4.120 -0.000 0.000 0.309 212 V C -1.470 174.709 176.094 0.142 0.000 1.148 212 V CA -0.931 61.454 62.300 0.142 0.000 0.990 212 V CB 1.625 33.552 31.823 0.173 0.000 1.039 212 V HN 0.730 nan 8.190 nan 0.000 0.430 213 L N 3.136 124.502 121.223 0.238 0.000 2.302 213 L HA 0.481 4.821 4.340 -0.000 0.000 0.285 213 L C 0.074 177.010 176.870 0.111 0.000 1.090 213 L CA 0.417 55.384 54.840 0.213 0.000 0.866 213 L CB -0.068 42.136 42.059 0.242 0.000 1.244 213 L HN 0.851 nan 8.230 nan 0.000 0.435 214 D N 2.605 123.066 120.400 0.102 0.000 2.352 214 D HA 0.228 4.868 4.640 -0.000 0.000 0.245 214 D C 1.042 177.379 176.300 0.061 0.000 1.224 214 D CA 0.022 54.065 54.000 0.072 0.000 0.879 214 D CB 1.351 42.204 40.800 0.089 0.000 1.057 214 D HN 0.565 nan 8.370 nan 0.000 0.491 215 A N 4.185 127.010 122.820 0.010 0.000 2.248 215 A HA -0.161 4.159 4.320 -0.000 0.000 0.210 215 A C 1.870 179.510 177.584 0.094 0.000 1.174 215 A CA 0.611 52.666 52.037 0.028 0.000 0.750 215 A CB -0.236 18.741 19.000 -0.037 0.000 0.780 215 A HN 0.520 nan 8.150 nan 0.000 0.478 216 N N -0.004 118.764 118.700 0.113 0.000 2.368 216 N HA -0.010 4.730 4.740 -0.000 0.000 0.176 216 N C 0.550 176.248 175.510 0.314 0.000 1.021 216 N CA 0.211 53.378 53.050 0.194 0.000 0.888 216 N CB -0.051 38.510 38.487 0.124 0.000 0.995 216 N HN 0.305 nan 8.380 nan 0.000 0.437 217 R N 0.884 121.489 120.500 0.175 0.000 2.679 217 R HA 0.060 4.400 4.340 -0.000 0.000 0.268 217 R C -1.663 174.669 176.300 0.052 0.000 1.044 217 R CA -0.951 55.199 56.100 0.084 0.000 1.105 217 R CB -0.117 30.220 30.300 0.061 0.000 0.989 217 R HN 0.205 nan 8.270 nan 0.000 0.447 218 P HA 0.009 nan 4.420 nan 0.000 0.217 218 P C 0.867 178.106 177.300 -0.102 0.000 1.154 218 P CA 1.044 63.875 63.100 -0.448 0.000 0.841 218 P CB 0.389 31.762 31.700 -0.546 0.000 0.790 219 R N -1.447 119.026 120.500 -0.045 0.000 2.580 219 R HA 0.248 4.588 4.340 -0.000 0.000 0.169 219 R C 0.317 176.633 176.300 0.028 0.000 1.399 219 R CA -0.203 55.906 56.100 0.015 0.000 1.206 219 R CB 0.451 30.746 30.300 -0.008 0.000 1.215 219 R HN -0.171 nan 8.270 nan 0.000 0.486 220 R N 1.382 121.892 120.500 0.016 0.000 2.345 220 R HA 0.155 4.495 4.340 -0.000 0.000 0.331 220 R C 0.322 176.676 176.300 0.090 0.000 1.067 220 R CA 0.286 56.414 56.100 0.046 0.000 0.962 220 R CB 1.378 31.705 30.300 0.045 0.000 0.987 220 R HN 0.422 nan 8.270 nan 0.000 0.451 221 A N 4.626 127.520 122.820 0.123 0.000 2.021 221 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 221 A C 0.663 178.361 177.584 0.190 0.000 1.163 221 A CA 0.202 52.323 52.037 0.140 0.000 0.676 221 A CB 0.034 19.115 19.000 0.134 0.000 0.818 221 A HN 0.643 nan 8.150 nan 0.000 0.453 222 F N 1.339 121.344 119.950 0.093 0.000 2.495 222 F HA 0.455 4.982 4.527 -0.000 0.000 0.365 222 F C 0.618 176.476 175.800 0.097 0.000 1.090 222 F CA -0.060 58.011 58.000 0.119 0.000 1.235 222 F CB 0.374 39.440 39.000 0.110 0.000 1.119 222 F HN 0.126 nan 8.300 nan 0.000 0.562 223 R N 6.959 127.173 120.500 -0.477 0.000 2.548 223 R HA 0.361 4.700 4.340 -0.000 0.000 0.280 223 R C -0.989 175.037 176.300 -0.457 0.000 1.061 223 R CA -0.741 55.179 56.100 -0.300 0.000 0.915 223 R CB 1.513 31.757 30.300 -0.094 0.000 1.210 223 R HN 0.837 nan 8.270 nan 0.000 0.442 224 R N 3.075 123.401 120.500 -0.291 0.000 2.541 224 R HA 0.547 4.887 4.340 -0.000 0.000 0.263 224 R C 0.008 176.259 176.300 -0.082 0.000 1.112 224 R CA -0.608 55.382 56.100 -0.183 0.000 1.170 224 R CB 0.686 30.957 30.300 -0.047 0.000 1.167 224 R HN 0.432 nan 8.270 nan 0.000 0.582 225 I N 0.566 121.111 120.570 -0.041 0.000 2.531 225 I HA 0.137 4.307 4.170 -0.000 0.000 0.283 225 I C 0.077 176.193 176.117 -0.002 0.000 1.083 225 I CA -0.179 61.109 61.300 -0.020 0.000 1.071 225 I CB 2.279 40.265 38.000 -0.024 0.000 1.210 225 I HN 0.664 nan 8.210 nan 0.000 0.450 226 T N 2.573 117.129 114.554 0.003 0.000 3.045 226 T HA 0.275 4.625 4.350 -0.000 0.000 0.239 226 T C 0.953 175.660 174.700 0.011 0.000 1.008 226 T CA 0.683 62.790 62.100 0.013 0.000 1.143 226 T CB 0.712 69.590 68.868 0.017 0.000 0.894 226 T HN 0.739 nan 8.240 nan 0.000 0.451 227 G N 0.973 109.777 108.800 0.007 0.000 3.420 227 G HA2 0.340 4.300 3.960 -0.000 0.000 0.183 227 G HA3 0.340 4.300 3.960 -0.000 0.000 0.183 227 G C 1.309 176.211 174.900 0.003 0.000 1.315 227 G CA 0.579 45.683 45.100 0.006 0.000 0.958 227 G HN 0.233 nan 8.290 nan 0.000 0.745 228 S N 1.149 116.851 115.700 0.003 0.000 2.412 228 S HA -0.274 4.196 4.470 -0.000 0.000 0.246 228 S C 2.581 177.181 174.600 -0.001 0.000 1.073 228 S CA 3.199 61.400 58.200 0.001 0.000 1.186 228 S CB -1.276 61.925 63.200 0.002 0.000 1.084 228 S HN 1.538 nan 8.310 nan 0.000 0.434 229 A N 2.167 124.986 122.820 -0.001 0.000 1.884 229 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 229 A C 2.414 179.993 177.584 -0.008 0.000 1.197 229 A CA 1.914 53.948 52.037 -0.004 0.000 0.637 229 A CB -1.149 17.848 19.000 -0.003 0.000 0.827 229 A HN 0.598 nan 8.150 nan 0.000 0.450 230 L N -1.041 120.178 121.223 -0.006 0.000 2.042 230 L HA -0.280 4.060 4.340 -0.000 0.000 0.210 230 L C 2.901 179.765 176.870 -0.010 0.000 1.076 230 L CA 2.384 57.219 54.840 -0.009 0.000 0.749 230 L CB -0.396 41.662 42.059 -0.003 0.000 0.893 230 L HN 0.684 nan 8.230 nan 0.000 0.432 231 Q N -0.475 119.322 119.800 -0.006 0.000 2.124 231 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 231 Q C 2.119 178.114 176.000 -0.009 0.000 0.977 231 Q CA 1.867 57.666 55.803 -0.006 0.000 0.850 231 Q CB -0.137 28.599 28.738 -0.004 0.000 0.901 231 Q HN 0.580 nan 8.270 nan 0.000 0.429 232 A N 0.725 123.540 122.820 -0.009 0.000 1.869 232 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 232 A C 1.961 179.536 177.584 -0.015 0.000 1.203 232 A CA 1.847 53.878 52.037 -0.010 0.000 0.638 232 A CB -1.079 17.915 19.000 -0.009 0.000 0.831 232 A HN 0.496 nan 8.150 nan 0.000 0.450 233 L N -0.828 120.382 121.223 -0.020 0.000 2.633 233 L HA 0.043 4.383 4.340 -0.000 0.000 0.235 233 L C 0.231 177.083 176.870 -0.029 0.000 1.163 233 L CA -0.009 54.813 54.840 -0.030 0.000 0.859 233 L CB -0.498 41.536 42.059 -0.041 0.000 0.973 233 L HN 0.332 nan 8.230 nan 0.000 0.451 234 L N 0.000 121.210 121.223 -0.021 0.000 2.949 234 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 234 L CA 0.000 54.829 54.840 -0.019 0.000 0.813 234 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502