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 3gz6_1_B DATA FIRST_RESID 18 DATA SEQUENCE QLLTVDAVLF TYHDQQLKVL LVQRSNHPFL GLWGLPGGFI DETCDESLEQ DATA SEQUENCE TVLRKLAEKT AVVPPYIEQL CTVGNNSRDA RGWSVTVCYT ALMSYQACQI DATA SEQUENCE QIASVSDVKW WPLADVLQMP LAFDHLQLIE QARERLTQKA LYSLVPGFAL DATA SEQUENCE SEPFTLPELQ HVHEVLLGKP IQGKSFRRRV EQADLLIDTG LKRTERGRPA DATA SEQUENCE NLYCLKPDTA SYRFLRNLE 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 18 Q HA 0.000 nan 4.340 nan 0.000 0.214 18 Q C 0.000 176.049 176.000 0.082 0.000 1.003 18 Q CA 0.000 55.839 55.803 0.060 0.000 1.022 18 Q CB 0.000 28.778 28.738 0.066 0.000 1.108 19 L N -0.554 120.739 121.223 0.117 0.000 5.044 19 L HA -0.136 4.204 4.340 -0.000 0.000 0.412 19 L C -0.889 176.153 176.870 0.286 0.000 0.971 19 L CA 1.352 56.302 54.840 0.183 0.000 1.411 19 L CB -1.249 40.872 42.059 0.104 0.000 1.884 19 L HN 0.454 nan 8.230 nan 0.000 0.631 20 L N 0.105 121.469 121.223 0.236 0.000 2.439 20 L HA 0.737 5.077 4.340 -0.000 0.000 0.259 20 L C 0.529 177.471 176.870 0.120 0.000 1.129 20 L CA 0.702 55.636 54.840 0.155 0.000 0.803 20 L CB 1.450 43.576 42.059 0.111 0.000 1.161 20 L HN 0.166 nan 8.230 nan 0.000 0.462 21 T N 2.145 116.695 114.554 -0.007 0.000 2.907 21 T HA 0.662 5.012 4.350 -0.000 0.000 0.292 21 T C -1.362 173.308 174.700 -0.051 0.000 1.043 21 T CA -0.389 61.635 62.100 -0.127 0.000 1.003 21 T CB 1.606 70.327 68.868 -0.245 0.000 1.084 21 T HN 0.395 nan 8.240 nan 0.000 0.483 22 V N 3.878 123.762 119.914 -0.051 0.000 2.376 22 V HA 0.492 4.612 4.120 -0.000 0.000 0.287 22 V C -0.751 175.336 176.094 -0.012 0.000 1.015 22 V CA -0.885 61.427 62.300 0.020 0.000 0.834 22 V CB 1.611 33.461 31.823 0.045 0.000 1.001 22 V HN 0.803 nan 8.190 nan 0.000 0.428 23 D N 2.897 123.298 120.400 0.003 0.000 2.374 23 D HA 0.883 5.522 4.640 -0.000 0.000 0.239 23 D C -0.253 176.056 176.300 0.014 0.000 0.991 23 D CA -0.218 53.752 54.000 -0.049 0.000 0.960 23 D CB 2.430 43.127 40.800 -0.171 0.000 1.284 23 D HN 0.746 nan 8.370 nan 0.000 0.512 24 A N 0.356 123.153 122.820 -0.038 0.000 2.422 24 A HA 0.549 4.869 4.320 -0.000 0.000 0.302 24 A C -1.155 176.377 177.584 -0.085 0.000 1.041 24 A CA -0.655 51.373 52.037 -0.014 0.000 0.708 24 A CB 1.392 20.381 19.000 -0.018 0.000 1.257 24 A HN 0.268 nan 8.150 nan 0.000 0.414 25 V N 3.083 122.929 119.914 -0.112 0.000 2.334 25 V HA 0.334 4.454 4.120 -0.000 0.000 0.267 25 V C -0.482 175.405 176.094 -0.345 0.000 1.040 25 V CA -0.210 61.933 62.300 -0.263 0.000 0.866 25 V CB 0.667 32.308 31.823 -0.304 0.000 1.019 25 V HN 0.723 nan 8.190 nan 0.000 0.468 26 L N 6.754 127.819 121.223 -0.263 0.000 2.280 26 L HA 0.675 5.014 4.340 -0.000 0.000 0.287 26 L C -0.885 176.028 176.870 0.071 0.000 1.023 26 L CA 0.279 55.082 54.840 -0.061 0.000 0.819 26 L CB 0.757 42.846 42.059 0.048 0.000 1.212 26 L HN 0.357 nan 8.230 nan 0.000 0.420 27 F N 3.131 123.285 119.950 0.340 0.000 2.470 27 F HA 0.807 5.333 4.527 -0.000 0.000 0.329 27 F C 0.745 176.688 175.800 0.238 0.000 1.072 27 F CA -0.401 57.783 58.000 0.308 0.000 0.989 27 F CB 2.148 41.256 39.000 0.179 0.000 1.193 27 F HN 0.536 nan 8.300 nan 0.000 0.481 28 T N 0.505 115.213 114.554 0.256 0.000 2.671 28 T HA 0.503 4.852 4.350 -0.000 0.000 0.300 28 T C -2.322 172.392 174.700 0.024 0.000 1.238 28 T CA -0.499 61.605 62.100 0.006 0.000 1.020 28 T CB 0.992 69.618 68.868 -0.403 0.000 1.503 28 T HN 0.442 nan 8.240 nan 0.000 0.497 29 Y N 1.687 121.902 120.300 -0.142 0.000 2.386 29 Y HA 0.693 5.243 4.550 -0.000 0.000 0.334 29 Y C -1.031 174.774 175.900 -0.158 0.000 1.002 29 Y CA -0.520 57.494 58.100 -0.143 0.000 1.068 29 Y CB 1.366 39.760 38.460 -0.111 0.000 1.203 29 Y HN 0.946 nan 8.280 nan 0.000 0.443 30 H N 4.501 123.036 119.070 -0.892 0.000 3.123 30 H HA 0.310 4.866 4.556 -0.000 0.000 0.346 30 H C -1.222 173.604 175.328 -0.836 0.000 1.138 30 H CA -0.639 54.852 56.048 -0.927 0.000 1.273 30 H CB 1.164 30.084 29.762 -1.404 0.000 1.926 30 H HN 0.699 nan 8.280 nan 0.000 0.524 31 D N 4.470 124.123 120.400 -1.245 0.000 2.775 31 D HA -0.189 4.451 4.640 -0.000 0.000 0.235 31 D C -0.317 175.612 176.300 -0.619 0.000 1.120 31 D CA 1.270 54.766 54.000 -0.840 0.000 0.708 31 D CB -1.076 39.318 40.800 -0.677 0.000 1.084 31 D HN 0.878 nan 8.370 nan 0.000 0.434 32 Q N -2.193 117.183 119.800 -0.707 0.000 2.437 32 Q HA -0.313 4.027 4.340 -0.000 0.000 0.274 32 Q C 0.370 176.188 176.000 -0.303 0.000 1.165 32 Q CA 1.821 57.379 55.803 -0.409 0.000 0.925 32 Q CB -1.185 27.429 28.738 -0.206 0.000 1.327 32 Q HN 0.827 nan 8.270 nan 0.000 0.505 33 Q N -1.424 118.048 119.800 -0.546 0.000 2.482 33 Q HA 0.703 5.043 4.340 -0.000 0.000 0.286 33 Q C -1.122 174.807 176.000 -0.118 0.000 1.007 33 Q CA -1.156 54.536 55.803 -0.185 0.000 0.801 33 Q CB 1.214 29.858 28.738 -0.158 0.000 1.455 33 Q HN 0.148 nan 8.270 nan 0.000 0.398 34 L N 1.865 123.120 121.223 0.053 0.000 2.331 34 L HA 0.455 4.795 4.340 -0.000 0.000 0.278 34 L C -0.153 176.770 176.870 0.088 0.000 1.106 34 L CA -0.489 54.397 54.840 0.076 0.000 0.824 34 L CB 0.492 42.552 42.059 0.003 0.000 1.142 34 L HN 0.532 nan 8.230 nan 0.000 0.443 35 K N 2.861 123.337 120.400 0.126 0.000 2.281 35 K HA 0.692 5.012 4.320 -0.000 0.000 0.242 35 K C -1.085 175.845 176.600 0.549 0.000 0.971 35 K CA -0.777 55.670 56.287 0.268 0.000 0.834 35 K CB 2.989 35.581 32.500 0.153 0.000 1.181 35 K HN 0.304 nan 8.250 nan 0.000 0.435 36 V N 2.086 122.394 119.914 0.657 0.000 2.709 36 V HA 0.346 4.466 4.120 -0.000 0.000 0.308 36 V C -1.227 175.158 176.094 0.486 0.000 1.062 36 V CA -1.140 61.514 62.300 0.589 0.000 0.901 36 V CB 1.866 33.893 31.823 0.339 0.000 1.003 36 V HN 0.670 nan 8.190 nan 0.000 0.425 37 L N 7.151 128.463 121.223 0.148 0.000 2.360 37 L HA 0.518 4.858 4.340 -0.000 0.000 0.276 37 L C -0.740 176.102 176.870 -0.046 0.000 1.121 37 L CA 0.645 55.304 54.840 -0.302 0.000 0.845 37 L CB 0.409 42.042 42.059 -0.709 0.000 1.143 37 L HN 0.658 nan 8.230 nan 0.000 0.452 38 L N 5.444 126.716 121.223 0.081 0.000 2.354 38 L HA 0.669 5.009 4.340 -0.000 0.000 0.269 38 L C -1.015 176.122 176.870 0.444 0.000 1.005 38 L CA -1.011 53.967 54.840 0.230 0.000 0.819 38 L CB 2.271 44.429 42.059 0.166 0.000 1.311 38 L HN 0.264 nan 8.230 nan 0.000 0.423 39 V N 1.785 121.992 119.914 0.490 0.000 2.588 39 V HA 0.267 4.387 4.120 -0.000 0.000 0.304 39 V C -0.372 175.832 176.094 0.183 0.000 1.042 39 V CA -0.567 61.963 62.300 0.382 0.000 0.877 39 V CB 1.976 33.887 31.823 0.146 0.000 0.996 39 V HN 0.741 nan 8.190 nan 0.000 0.425 40 Q N 4.167 123.777 119.800 -0.317 0.000 2.295 40 Q HA 0.350 4.690 4.340 -0.000 0.000 0.259 40 Q C 0.024 175.817 176.000 -0.345 0.000 0.976 40 Q CA -0.494 54.845 55.803 -0.772 0.000 0.923 40 Q CB 0.619 28.527 28.738 -1.383 0.000 1.185 40 Q HN 0.577 nan 8.270 nan 0.000 0.410 41 R N 1.759 122.111 120.500 -0.246 0.000 2.504 41 R HA -0.028 4.311 4.340 -0.000 0.000 0.291 41 R C 0.610 176.827 176.300 -0.139 0.000 0.974 41 R CA 0.544 56.567 56.100 -0.128 0.000 1.077 41 R CB 0.223 30.469 30.300 -0.090 0.000 0.926 41 R HN 0.679 nan 8.270 nan 0.000 0.407 42 S N 1.209 116.863 115.700 -0.077 0.000 2.597 42 S HA 0.114 4.583 4.470 -0.000 0.000 0.224 42 S C -0.006 174.578 174.600 -0.025 0.000 0.955 42 S CA -0.537 57.625 58.200 -0.063 0.000 0.933 42 S CB 0.001 63.178 63.200 -0.038 0.000 0.788 42 S HN 0.541 nan 8.310 nan 0.000 0.488 43 N N 0.302 118.993 118.700 -0.015 0.000 2.357 43 N HA 0.473 5.213 4.740 -0.000 0.000 0.284 43 N C -1.278 174.236 175.510 0.007 0.000 1.236 43 N CA -0.675 52.398 53.050 0.038 0.000 0.774 43 N CB 0.909 39.459 38.487 0.106 0.000 1.534 43 N HN 0.133 nan 8.380 nan 0.000 0.478 44 H N -0.181 118.905 119.070 0.026 0.000 2.690 44 H HA 0.294 4.849 4.556 -0.000 0.000 0.365 44 H C -1.742 173.631 175.328 0.075 0.000 1.142 44 H CA -0.393 55.658 56.048 0.006 0.000 1.417 44 H CB 0.417 30.164 29.762 -0.026 0.000 1.446 44 H HN 0.411 nan 8.280 nan 0.000 0.599 45 P HA 0.129 nan 4.420 nan 0.000 0.282 45 P C -0.620 176.626 177.300 -0.091 0.000 1.287 45 P CA -0.543 62.548 63.100 -0.014 0.000 0.792 45 P CB 0.452 32.046 31.700 -0.176 0.000 1.163 46 F N -4.422 115.420 119.950 -0.180 0.000 3.093 46 F HA -0.182 4.345 4.527 -0.000 0.000 0.287 46 F C 0.486 176.102 175.800 -0.306 0.000 0.882 46 F CA -0.245 57.597 58.000 -0.264 0.000 1.063 46 F CB -2.358 36.424 39.000 -0.363 0.000 1.097 46 F HN 0.102 nan 8.300 nan 0.000 0.604 47 L N 1.524 122.541 121.223 -0.342 0.000 2.601 47 L HA 0.415 4.755 4.340 -0.000 0.000 0.277 47 L C 1.260 177.978 176.870 -0.253 0.000 1.219 47 L CA 1.273 55.899 54.840 -0.356 0.000 0.915 47 L CB 0.462 42.141 42.059 -0.633 0.000 1.160 47 L HN 0.698 nan 8.230 nan 0.000 0.494 48 G N 3.619 112.276 108.800 -0.238 0.000 2.141 48 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.242 48 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.242 48 G C 0.118 174.841 174.900 -0.295 0.000 0.982 48 G CA 0.221 45.160 45.100 -0.268 0.000 0.662 48 G HN 0.694 nan 8.290 nan 0.000 0.527 49 L N -0.320 120.758 121.223 -0.241 0.000 2.379 49 L HA 0.651 4.991 4.340 -0.000 0.000 0.269 49 L C 0.406 177.116 176.870 -0.267 0.000 1.084 49 L CA -1.168 53.549 54.840 -0.206 0.000 0.802 49 L CB 0.667 42.637 42.059 -0.148 0.000 1.175 49 L HN 0.245 nan 8.230 nan 0.000 0.448 50 W N 2.198 123.416 121.300 -0.135 0.000 2.272 50 W HA 0.524 5.184 4.660 -0.000 0.000 0.318 50 W C 0.556 176.989 176.519 -0.142 0.000 1.255 50 W CA 0.026 57.294 57.345 -0.128 0.000 1.200 50 W CB 1.428 30.753 29.460 -0.224 0.000 1.170 50 W HN 0.490 nan 8.180 nan 0.000 0.549 51 G N 1.804 110.750 108.800 0.243 0.000 2.827 51 G HA2 0.640 4.600 3.960 -0.000 0.000 0.296 51 G HA3 0.640 4.600 3.960 -0.000 0.000 0.296 51 G C -1.549 173.531 174.900 0.299 0.000 1.362 51 G CA -1.147 44.090 45.100 0.229 0.000 0.809 51 G HN 0.365 nan 8.290 nan 0.000 0.522 52 L N 1.304 122.766 121.223 0.398 0.000 2.436 52 L HA 0.318 4.657 4.340 -0.000 0.000 0.265 52 L C -1.861 175.060 176.870 0.084 0.000 1.168 52 L CA -1.455 53.452 54.840 0.112 0.000 0.815 52 L CB 1.206 43.177 42.059 -0.147 0.000 1.109 52 L HN 0.253 nan 8.230 nan 0.000 0.462 53 P HA 0.362 nan 4.420 nan 0.000 0.271 53 P C -0.183 177.102 177.300 -0.026 0.000 1.218 53 P CA -0.002 63.098 63.100 0.000 0.000 0.780 53 P CB 1.083 32.761 31.700 -0.037 0.000 0.901 54 G N -0.410 108.374 108.800 -0.027 0.000 2.356 54 G HA2 0.526 4.486 3.960 -0.000 0.000 0.300 54 G HA3 0.526 4.486 3.960 -0.000 0.000 0.300 54 G C -0.948 173.907 174.900 -0.075 0.000 1.331 54 G CA 0.112 45.181 45.100 -0.053 0.000 0.905 54 G HN 0.838 nan 8.290 nan 0.000 0.587 55 G N -1.851 106.872 108.800 -0.128 0.000 2.336 55 G HA2 0.584 4.544 3.960 -0.000 0.000 0.286 55 G HA3 0.584 4.544 3.960 -0.000 0.000 0.286 55 G C -1.182 173.579 174.900 -0.231 0.000 1.269 55 G CA -0.498 44.466 45.100 -0.227 0.000 0.873 55 G HN 0.956 nan 8.290 nan 0.000 0.494 56 F N 0.453 120.416 119.950 0.022 0.000 2.403 56 F HA 0.582 5.109 4.527 -0.000 0.000 0.320 56 F C 1.403 177.210 175.800 0.013 0.000 1.176 56 F CA -0.320 57.691 58.000 0.019 0.000 1.206 56 F CB 0.661 39.672 39.000 0.019 0.000 1.235 56 F HN 0.193 nan 8.300 nan 0.000 0.565 57 I N 1.426 122.137 120.570 0.234 0.000 2.575 57 I HA 0.055 4.225 4.170 -0.000 0.000 0.285 57 I C -0.238 175.942 176.117 0.105 0.000 1.085 57 I CA 0.033 61.408 61.300 0.125 0.000 1.403 57 I CB 0.583 38.642 38.000 0.098 0.000 1.409 57 I HN 0.424 nan 8.210 nan 0.000 0.557 58 D N 5.815 126.254 120.400 0.065 0.000 2.461 58 D HA 0.142 4.782 4.640 -0.000 0.000 0.240 58 D C 0.589 176.905 176.300 0.027 0.000 1.094 58 D CA -0.328 53.699 54.000 0.044 0.000 0.868 58 D CB 1.010 41.833 40.800 0.038 0.000 1.062 58 D HN 0.501 nan 8.370 nan 0.000 0.530 59 E N 1.125 121.338 120.200 0.021 0.000 2.409 59 E HA -0.109 4.241 4.350 -0.000 0.000 0.198 59 E C 1.582 178.187 176.600 0.009 0.000 1.024 59 E CA 0.858 57.267 56.400 0.015 0.000 0.861 59 E CB 0.199 29.906 29.700 0.012 0.000 0.788 59 E HN 0.570 nan 8.360 nan 0.000 0.521 60 T N -1.614 112.945 114.554 0.008 0.000 2.942 60 T HA -0.077 4.273 4.350 -0.000 0.000 0.265 60 T C 2.235 176.938 174.700 0.005 0.000 1.062 60 T CA 1.007 63.111 62.100 0.005 0.000 1.139 60 T CB -0.357 68.513 68.868 0.004 0.000 0.883 60 T HN 0.409 nan 8.240 nan 0.000 0.468 61 C N -0.535 118.768 119.300 0.006 0.000 3.123 61 C HA 0.411 4.871 4.460 -0.000 0.000 0.399 61 C C 0.064 175.055 174.990 0.001 0.000 1.320 61 C CA -0.968 58.052 59.018 0.003 0.000 1.949 61 C CB -0.517 27.225 27.740 0.003 0.000 2.692 61 C HN 0.210 nan 8.230 nan 0.000 0.623 62 D N 2.389 122.792 120.400 0.005 0.000 2.312 62 D HA 0.251 4.891 4.640 -0.000 0.000 0.252 62 D C 0.619 176.922 176.300 0.004 0.000 1.150 62 D CA 0.251 54.252 54.000 0.002 0.000 0.870 62 D CB 0.872 41.677 40.800 0.008 0.000 1.153 62 D HN 0.549 nan 8.370 nan 0.000 0.457 63 E N 0.035 120.235 120.200 0.000 0.000 2.490 63 E HA 0.077 4.427 4.350 -0.000 0.000 0.209 63 E C 0.169 176.773 176.600 0.006 0.000 0.971 63 E CA -0.024 56.378 56.400 0.003 0.000 0.988 63 E CB 0.626 30.327 29.700 0.001 0.000 1.029 63 E HN 0.410 nan 8.360 nan 0.000 0.496 64 S N -0.811 114.892 115.700 0.004 0.000 2.607 64 S HA 0.331 4.801 4.470 -0.000 0.000 0.273 64 S C 0.652 175.260 174.600 0.014 0.000 1.148 64 S CA -0.770 57.438 58.200 0.013 0.000 0.833 64 S CB 1.190 64.397 63.200 0.011 0.000 1.130 64 S HN 0.029 nan 8.310 nan 0.000 0.470 65 L N 0.976 122.227 121.223 0.046 0.000 2.043 65 L HA -0.131 4.208 4.340 -0.000 0.000 0.212 65 L C 2.872 179.733 176.870 -0.014 0.000 1.075 65 L CA 2.207 57.091 54.840 0.073 0.000 0.752 65 L CB -0.505 41.659 42.059 0.174 0.000 0.891 65 L HN 0.981 nan 8.230 nan 0.000 0.432 66 E N -0.119 120.062 120.200 -0.032 0.000 2.077 66 E HA -0.269 4.081 4.350 -0.000 0.000 0.193 66 E C 2.182 178.657 176.600 -0.209 0.000 0.989 66 E CA 1.208 57.473 56.400 -0.224 0.000 0.800 66 E CB 0.006 29.646 29.700 -0.100 0.000 0.746 66 E HN 0.510 nan 8.360 nan 0.000 0.452 67 Q N -0.324 119.414 119.800 -0.104 0.000 2.181 67 Q HA -0.156 4.184 4.340 -0.000 0.000 0.205 67 Q C 2.209 178.157 176.000 -0.087 0.000 0.980 67 Q CA 1.895 57.649 55.803 -0.081 0.000 0.862 67 Q CB -0.106 28.608 28.738 -0.041 0.000 0.905 67 Q HN 0.352 nan 8.270 nan 0.000 0.429 68 T N 0.515 115.018 114.554 -0.085 0.000 2.701 68 T HA -0.109 4.241 4.350 -0.000 0.000 0.263 68 T C 1.886 176.517 174.700 -0.115 0.000 1.040 68 T CA 1.196 63.256 62.100 -0.067 0.000 1.147 68 T CB -0.340 68.512 68.868 -0.028 0.000 0.865 68 T HN 0.123 nan 8.240 nan 0.000 0.426 69 V N 1.261 121.042 119.914 -0.221 0.000 2.515 69 V HA -0.012 4.108 4.120 -0.000 0.000 0.250 69 V C 2.195 178.154 176.094 -0.226 0.000 1.058 69 V CA 1.266 63.398 62.300 -0.279 0.000 1.064 69 V CB -0.536 30.927 31.823 -0.600 0.000 0.675 69 V HN 0.456 nan 8.190 nan 0.000 0.461 70 L N -0.196 120.898 121.223 -0.216 0.000 2.056 70 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 70 L C 2.724 179.542 176.870 -0.086 0.000 1.078 70 L CA 2.164 56.922 54.840 -0.138 0.000 0.749 70 L CB -0.675 41.312 42.059 -0.120 0.000 0.901 70 L HN 0.300 nan 8.230 nan 0.000 0.433 71 R N 0.319 120.774 120.500 -0.075 0.000 2.081 71 R HA -0.159 4.181 4.340 -0.000 0.000 0.235 71 R C 2.311 178.586 176.300 -0.041 0.000 1.131 71 R CA 1.173 57.246 56.100 -0.046 0.000 0.960 71 R CB 0.092 30.373 30.300 -0.032 0.000 0.856 71 R HN 0.123 nan 8.270 nan 0.000 0.436 72 K N 0.746 121.114 120.400 -0.052 0.000 2.057 72 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 72 K C 2.125 178.698 176.600 -0.046 0.000 1.050 72 K CA 1.111 57.373 56.287 -0.042 0.000 0.935 72 K CB -0.410 32.060 32.500 -0.049 0.000 0.715 72 K HN 0.294 nan 8.250 nan 0.000 0.439 73 L N 0.471 121.658 121.223 -0.060 0.000 2.027 73 L HA -0.128 4.212 4.340 -0.000 0.000 0.206 73 L C 2.535 179.380 176.870 -0.042 0.000 1.074 73 L CA 1.276 56.083 54.840 -0.056 0.000 0.745 73 L CB -0.678 41.346 42.059 -0.058 0.000 0.898 73 L HN 0.090 nan 8.230 nan 0.000 0.433 74 A N -0.033 122.766 122.820 -0.035 0.000 1.940 74 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 74 A C 2.026 179.598 177.584 -0.020 0.000 1.176 74 A CA 1.663 53.687 52.037 -0.022 0.000 0.631 74 A CB -0.529 18.459 19.000 -0.019 0.000 0.814 74 A HN 0.478 nan 8.150 nan 0.000 0.446 75 E N -0.819 119.368 120.200 -0.021 0.000 2.510 75 E HA -0.117 4.233 4.350 -0.000 0.000 0.202 75 E C 1.195 177.784 176.600 -0.019 0.000 1.072 75 E CA 0.710 57.101 56.400 -0.015 0.000 0.883 75 E CB 0.116 29.810 29.700 -0.010 0.000 0.818 75 E HN 0.426 nan 8.360 nan 0.000 0.548 76 K N -1.208 119.174 120.400 -0.031 0.000 2.511 76 K HA 0.062 4.382 4.320 -0.000 0.000 0.206 76 K C 1.812 178.377 176.600 -0.059 0.000 1.333 76 K CA 1.035 57.296 56.287 -0.043 0.000 0.957 76 K CB 0.872 33.339 32.500 -0.054 0.000 1.172 76 K HN 0.130 nan 8.250 nan 0.000 0.547 77 T N -2.731 111.793 114.554 -0.051 0.000 2.969 77 T HA 0.396 4.746 4.350 -0.000 0.000 0.250 77 T C 1.231 175.925 174.700 -0.010 0.000 1.021 77 T CA 0.773 62.849 62.100 -0.041 0.000 1.003 77 T CB 0.590 69.441 68.868 -0.029 0.000 1.040 77 T HN 0.101 nan 8.240 nan 0.000 0.492 78 A N 0.386 123.201 122.820 -0.008 0.000 3.396 78 A HA -0.078 4.242 4.320 -0.000 0.000 0.267 78 A C 0.562 178.153 177.584 0.012 0.000 1.139 78 A CA 1.020 53.058 52.037 0.001 0.000 1.115 78 A CB -2.692 16.309 19.000 0.001 0.000 1.133 78 A HN 1.705 nan 8.150 nan 0.000 0.920 79 V N -2.944 116.983 119.914 0.021 0.000 2.735 79 V HA 0.813 4.933 4.120 -0.000 0.000 0.310 79 V C 0.301 176.415 176.094 0.032 0.000 1.061 79 V CA -0.778 61.543 62.300 0.034 0.000 0.913 79 V CB 1.862 33.719 31.823 0.057 0.000 1.005 79 V HN 0.819 nan 8.190 nan 0.000 0.428 80 V N 6.024 125.954 119.914 0.027 0.000 2.479 80 V HA 0.283 4.403 4.120 -0.000 0.000 0.281 80 V C -1.479 174.642 176.094 0.044 0.000 1.031 80 V CA -0.604 61.707 62.300 0.018 0.000 1.038 80 V CB 0.727 32.554 31.823 0.007 0.000 0.981 80 V HN 0.967 nan 8.190 nan 0.000 0.478 81 P HA 0.323 nan 4.420 nan 0.000 0.277 81 P C -2.386 174.955 177.300 0.068 0.000 1.240 81 P CA -1.887 61.267 63.100 0.090 0.000 0.798 81 P CB 0.626 32.386 31.700 0.099 0.000 0.979 82 P HA 0.032 nan 4.420 nan 0.000 0.229 82 P C -0.429 176.804 177.300 -0.112 0.000 1.160 82 P CA 0.990 64.149 63.100 0.098 0.000 0.777 82 P CB -0.007 31.883 31.700 0.317 0.000 0.814 83 Y N 0.079 120.226 120.300 -0.254 0.000 2.386 83 Y HA 0.614 5.164 4.550 -0.000 0.000 0.334 83 Y C -1.516 174.302 175.900 -0.136 0.000 1.002 83 Y CA -1.536 56.325 58.100 -0.398 0.000 1.068 83 Y CB 1.333 39.379 38.460 -0.689 0.000 1.203 83 Y HN -0.316 nan 8.280 nan 0.000 0.443 84 I N 5.749 125.882 120.570 -0.728 0.000 2.571 84 I HA 0.396 4.566 4.170 -0.000 0.000 0.286 84 I C -1.759 174.092 176.117 -0.442 0.000 1.134 84 I CA -0.080 60.982 61.300 -0.395 0.000 1.052 84 I CB 1.611 39.489 38.000 -0.203 0.000 1.237 84 I HN 0.747 nan 8.210 nan 0.000 0.435 85 E N 5.853 125.914 120.200 -0.231 0.000 2.266 85 E HA 0.351 4.700 4.350 -0.000 0.000 0.268 85 E C -1.310 175.314 176.600 0.039 0.000 0.879 85 E CA -0.781 55.558 56.400 -0.101 0.000 0.762 85 E CB 1.798 31.457 29.700 -0.067 0.000 1.199 85 E HN 0.662 nan 8.360 nan 0.000 0.422 86 Q N 3.218 122.964 119.800 -0.090 0.000 2.313 86 Q HA 0.086 4.426 4.340 -0.000 0.000 0.266 86 Q C 0.214 176.064 176.000 -0.251 0.000 0.989 86 Q CA -0.083 55.435 55.803 -0.476 0.000 0.890 86 Q CB 1.032 29.470 28.738 -0.500 0.000 1.200 86 Q HN 0.606 nan 8.270 nan 0.000 0.396 87 L N 4.885 125.953 121.223 -0.260 0.000 2.265 87 L HA 0.242 4.582 4.340 -0.000 0.000 0.195 87 L C 0.076 176.885 176.870 -0.102 0.000 1.083 87 L CA 1.166 55.944 54.840 -0.104 0.000 0.798 87 L CB 0.574 42.601 42.059 -0.053 0.000 0.989 87 L HN 0.967 nan 8.230 nan 0.000 0.472 88 C N -4.245 114.971 119.300 -0.140 0.000 3.165 88 C HA 0.604 5.064 4.460 -0.000 0.000 0.345 88 C C -0.554 174.369 174.990 -0.111 0.000 1.367 88 C CA -0.677 58.280 59.018 -0.101 0.000 1.205 88 C CB 0.774 28.482 27.740 -0.053 0.000 1.447 88 C HN 0.248 nan 8.230 nan 0.000 0.451 89 T N 1.448 115.959 114.554 -0.072 0.000 2.812 89 T HA 0.669 5.019 4.350 -0.000 0.000 0.282 89 T C -0.558 174.125 174.700 -0.028 0.000 0.990 89 T CA -0.318 61.751 62.100 -0.051 0.000 0.960 89 T CB 1.478 70.328 68.868 -0.031 0.000 0.948 89 T HN 0.860 nan 8.240 nan 0.000 0.438 90 V N 2.278 122.172 119.914 -0.033 0.000 2.483 90 V HA 0.911 5.031 4.120 -0.000 0.000 0.295 90 V C 0.473 176.544 176.094 -0.039 0.000 1.035 90 V CA -0.599 61.678 62.300 -0.040 0.000 0.896 90 V CB 1.737 33.528 31.823 -0.052 0.000 0.986 90 V HN 1.079 nan 8.190 nan 0.000 0.447 91 G N 3.691 112.452 108.800 -0.066 0.000 2.684 91 G HA2 0.685 4.645 3.960 -0.000 0.000 0.289 91 G HA3 0.685 4.645 3.960 -0.000 0.000 0.289 91 G C -1.258 173.339 174.900 -0.506 0.000 1.416 91 G CA -0.505 44.526 45.100 -0.116 0.000 1.235 91 G HN 0.947 nan 8.290 nan 0.000 0.576 92 N N -0.144 117.984 118.700 -0.954 0.000 3.441 92 N HA 0.315 5.055 4.740 -0.000 0.000 0.313 92 N C -0.191 174.526 175.510 -1.323 0.000 1.526 92 N CA -0.661 51.632 53.050 -1.261 0.000 0.871 92 N CB 0.504 38.666 38.487 -0.542 0.000 1.779 92 N HN 0.285 nan 8.380 nan 0.000 0.529 93 N N -1.813 116.356 118.700 -0.884 0.000 2.234 93 N HA 0.196 4.936 4.740 -0.000 0.000 0.227 93 N C -0.284 175.087 175.510 -0.232 0.000 1.151 93 N CA 0.264 52.988 53.050 -0.544 0.000 0.865 93 N CB 0.034 38.331 38.487 -0.316 0.000 1.066 93 N HN 0.571 nan 8.380 nan 0.000 0.515 94 S N 0.127 115.697 115.700 -0.217 0.000 2.619 94 S HA 0.056 4.526 4.470 -0.000 0.000 0.238 94 S C 1.716 176.282 174.600 -0.057 0.000 1.068 94 S CA -0.402 57.738 58.200 -0.101 0.000 0.926 94 S CB -0.129 63.017 63.200 -0.090 0.000 0.864 94 S HN 0.316 nan 8.310 nan 0.000 0.493 95 R N 1.286 121.731 120.500 -0.092 0.000 2.152 95 R HA 0.092 4.432 4.340 -0.000 0.000 0.232 95 R C -0.182 176.154 176.300 0.060 0.000 1.117 95 R CA 1.388 57.472 56.100 -0.027 0.000 0.981 95 R CB -0.503 29.754 30.300 -0.072 0.000 0.870 95 R HN 0.354 nan 8.270 nan 0.000 0.451 96 D N -0.370 120.038 120.400 0.013 0.000 2.502 96 D HA 0.305 4.945 4.640 -0.000 0.000 0.249 96 D C 0.097 176.470 176.300 0.122 0.000 1.092 96 D CA -0.327 53.740 54.000 0.112 0.000 0.839 96 D CB 2.118 42.895 40.800 -0.037 0.000 1.264 96 D HN 0.096 nan 8.370 nan 0.000 0.511 97 A N 4.265 127.205 122.820 0.199 0.000 2.067 97 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 97 A C 1.817 179.468 177.584 0.112 0.000 1.158 97 A CA 0.933 53.055 52.037 0.141 0.000 0.661 97 A CB -0.116 18.981 19.000 0.162 0.000 0.801 97 A HN 0.627 nan 8.150 nan 0.000 0.452 98 R N -1.055 119.523 120.500 0.130 0.000 2.280 98 R HA 0.274 4.614 4.340 -0.000 0.000 0.207 98 R C 1.132 177.491 176.300 0.098 0.000 1.043 98 R CA 0.486 56.651 56.100 0.107 0.000 1.006 98 R CB -0.139 30.233 30.300 0.120 0.000 0.885 98 R HN 0.615 nan 8.270 nan 0.000 0.467 99 G N -0.171 108.684 108.800 0.090 0.000 2.265 99 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.246 99 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.246 99 G C -1.679 173.285 174.900 0.107 0.000 1.299 99 G CA -0.889 44.275 45.100 0.107 0.000 1.117 99 G HN 0.182 nan 8.290 nan 0.000 0.485 100 W N 2.455 123.765 121.300 0.017 0.000 2.397 100 W HA 0.477 5.137 4.660 -0.000 0.000 0.327 100 W C 1.067 177.585 176.519 -0.001 0.000 1.421 100 W CA 1.413 58.762 57.345 0.008 0.000 1.288 100 W CB 0.855 30.321 29.460 0.009 0.000 1.312 100 W HN 0.889 nan 8.180 nan 0.000 0.559 101 S N 3.120 118.890 115.700 0.116 0.000 2.541 101 S HA 0.838 5.308 4.470 -0.000 0.000 0.280 101 S C -1.366 173.274 174.600 0.067 0.000 1.112 101 S CA -1.060 57.182 58.200 0.069 0.000 0.925 101 S CB 1.775 64.922 63.200 -0.089 0.000 1.067 101 S HN 0.156 nan 8.310 nan 0.000 0.479 102 V N 1.958 121.926 119.914 0.091 0.000 2.656 102 V HA 0.712 4.832 4.120 -0.000 0.000 0.307 102 V C -0.362 175.736 176.094 0.006 0.000 1.051 102 V CA -0.457 61.888 62.300 0.075 0.000 0.893 102 V CB 2.072 33.985 31.823 0.150 0.000 0.999 102 V HN 1.046 nan 8.190 nan 0.000 0.426 103 T N 3.257 117.798 114.554 -0.022 0.000 2.879 103 T HA 0.482 4.832 4.350 -0.000 0.000 0.290 103 T C -0.595 174.086 174.700 -0.033 0.000 0.993 103 T CA -0.344 61.729 62.100 -0.044 0.000 0.975 103 T CB 1.708 70.526 68.868 -0.084 0.000 0.981 103 T HN 0.360 nan 8.240 nan 0.000 0.439 104 V N 3.115 123.021 119.914 -0.012 0.000 2.368 104 V HA 0.307 4.427 4.120 -0.000 0.000 0.266 104 V C 0.445 176.529 176.094 -0.018 0.000 1.045 104 V CA -0.759 61.525 62.300 -0.027 0.000 0.899 104 V CB 0.685 32.520 31.823 0.020 0.000 1.006 104 V HN 1.024 nan 8.190 nan 0.000 0.470 105 C N 6.713 125.950 119.300 -0.105 0.000 2.341 105 C HA 0.717 5.177 4.460 -0.000 0.000 0.338 105 C C -0.324 174.562 174.990 -0.173 0.000 1.257 105 C CA -0.600 58.375 59.018 -0.072 0.000 1.883 105 C CB -0.010 27.675 27.740 -0.092 0.000 2.334 105 C HN 0.790 nan 8.230 nan 0.000 0.524 106 Y N 2.039 122.301 120.300 -0.064 0.000 2.567 106 Y HA 0.549 5.099 4.550 -0.000 0.000 0.333 106 Y C 0.858 176.735 175.900 -0.039 0.000 1.106 106 Y CA -0.417 57.653 58.100 -0.049 0.000 1.157 106 Y CB 1.860 40.284 38.460 -0.060 0.000 1.277 106 Y HN 0.502 nan 8.280 nan 0.000 0.490 107 T N 1.537 116.186 114.554 0.159 0.000 2.841 107 T HA 0.802 5.151 4.350 -0.000 0.000 0.283 107 T C -1.023 173.787 174.700 0.184 0.000 1.000 107 T CA -0.708 61.480 62.100 0.146 0.000 0.977 107 T CB 1.221 70.214 68.868 0.209 0.000 0.979 107 T HN 0.728 nan 8.240 nan 0.000 0.446 108 A N 2.943 125.869 122.820 0.176 0.000 2.498 108 A HA 0.911 5.231 4.320 -0.000 0.000 0.298 108 A C -1.550 176.226 177.584 0.321 0.000 1.075 108 A CA -0.770 51.402 52.037 0.224 0.000 0.714 108 A CB 1.248 20.316 19.000 0.113 0.000 1.299 108 A HN 0.771 nan 8.150 nan 0.000 0.407 109 L N 1.507 122.951 121.223 0.369 0.000 2.381 109 L HA 0.840 5.180 4.340 -0.000 0.000 0.268 109 L C -0.198 176.861 176.870 0.314 0.000 0.997 109 L CA -0.519 54.533 54.840 0.352 0.000 0.818 109 L CB 1.984 44.238 42.059 0.325 0.000 1.310 109 L HN 1.005 nan 8.230 nan 0.000 0.416 110 M N 0.181 119.967 119.600 0.310 0.000 2.813 110 M HA 0.578 5.058 4.480 -0.000 0.000 0.270 110 M C -0.604 175.836 176.300 0.234 0.000 1.267 110 M CA -0.722 54.745 55.300 0.279 0.000 0.822 110 M CB 2.132 34.897 32.600 0.274 0.000 1.671 110 M HN 0.416 nan 8.290 nan 0.000 0.468 111 S N -0.072 115.752 115.700 0.206 0.000 2.584 111 S HA 0.270 4.740 4.470 -0.000 0.000 0.273 111 S C 0.340 175.018 174.600 0.129 0.000 1.311 111 S CA -0.431 57.868 58.200 0.165 0.000 1.034 111 S CB 0.770 64.069 63.200 0.165 0.000 0.939 111 S HN 0.825 nan 8.310 nan 0.000 0.513 112 Y N 2.660 122.907 120.300 -0.088 0.000 2.200 112 Y HA -0.084 4.466 4.550 -0.000 0.000 0.290 112 Y C 2.501 178.331 175.900 -0.117 0.000 1.137 112 Y CA 1.923 59.874 58.100 -0.249 0.000 1.163 112 Y CB -0.292 37.916 38.460 -0.419 0.000 0.988 112 Y HN 0.685 nan 8.280 nan 0.000 0.518 113 Q N 0.467 120.252 119.800 -0.025 0.000 2.050 113 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 113 Q C 2.574 178.540 176.000 -0.057 0.000 0.980 113 Q CA 1.547 57.307 55.803 -0.071 0.000 0.840 113 Q CB -1.110 27.650 28.738 0.036 0.000 0.898 113 Q HN 0.619 nan 8.270 nan 0.000 0.424 114 A N 0.059 122.890 122.820 0.019 0.000 2.054 114 A HA -0.231 4.089 4.320 -0.000 0.000 0.223 114 A C 2.246 179.851 177.584 0.036 0.000 1.169 114 A CA 2.034 54.099 52.037 0.047 0.000 0.655 114 A CB -0.635 18.421 19.000 0.094 0.000 0.812 114 A HN 0.628 nan 8.150 nan 0.000 0.462 115 C N -3.634 115.682 119.300 0.026 0.000 3.911 115 C HA 0.428 4.888 4.460 -0.000 0.000 0.318 115 C C 1.993 176.982 174.990 -0.002 0.000 1.643 115 C CA 0.657 59.702 59.018 0.044 0.000 1.845 115 C CB -0.252 27.561 27.740 0.121 0.000 2.981 115 C HN 0.489 nan 8.230 nan 0.000 0.656 116 Q N 2.472 122.177 119.800 -0.158 0.000 2.061 116 Q HA -0.169 4.170 4.340 -0.000 0.000 0.204 116 Q C 1.879 177.803 176.000 -0.126 0.000 0.984 116 Q CA 2.726 58.368 55.803 -0.269 0.000 0.846 116 Q CB -0.762 27.500 28.738 -0.793 0.000 0.902 116 Q HN 0.824 nan 8.270 nan 0.000 0.421 117 I N -0.071 120.437 120.570 -0.104 0.000 2.113 117 I HA -0.407 3.763 4.170 -0.000 0.000 0.242 117 I C 2.299 178.395 176.117 -0.035 0.000 1.064 117 I CA 2.336 63.604 61.300 -0.054 0.000 1.320 117 I CB -0.319 37.659 38.000 -0.035 0.000 1.028 117 I HN 0.384 nan 8.210 nan 0.000 0.406 118 Q N 1.482 121.264 119.800 -0.031 0.000 2.020 118 Q HA -0.227 4.113 4.340 -0.000 0.000 0.202 118 Q C 1.996 177.977 176.000 -0.032 0.000 0.982 118 Q CA 2.887 58.675 55.803 -0.024 0.000 0.838 118 Q CB -0.828 27.898 28.738 -0.020 0.000 0.899 118 Q HN 0.781 nan 8.270 nan 0.000 0.423 119 I N -1.159 119.382 120.570 -0.050 0.000 2.700 119 I HA 0.035 4.205 4.170 -0.000 0.000 0.261 119 I C 1.900 177.993 176.117 -0.040 0.000 1.219 119 I CA 1.563 62.821 61.300 -0.069 0.000 1.463 119 I CB -0.866 37.036 38.000 -0.163 0.000 1.092 119 I HN 0.170 nan 8.210 nan 0.000 0.452 120 A N 1.132 123.935 122.820 -0.028 0.000 1.935 120 A HA -0.038 4.282 4.320 -0.000 0.000 0.214 120 A C 2.356 179.937 177.584 -0.005 0.000 1.178 120 A CA 1.135 53.164 52.037 -0.014 0.000 0.640 120 A CB -0.941 18.052 19.000 -0.012 0.000 0.825 120 A HN 0.596 nan 8.150 nan 0.000 0.447 121 S N -0.755 114.942 115.700 -0.006 0.000 2.660 121 S HA 0.257 4.727 4.470 -0.000 0.000 0.223 121 S C 0.197 174.800 174.600 0.005 0.000 0.963 121 S CA 0.271 58.471 58.200 0.000 0.000 0.932 121 S CB -0.655 62.544 63.200 -0.002 0.000 0.775 121 S HN 0.158 nan 8.310 nan 0.000 0.531 122 V N 1.761 121.679 119.914 0.007 0.000 2.735 122 V HA 0.519 4.639 4.120 -0.000 0.000 0.310 122 V C 0.882 177.003 176.094 0.045 0.000 1.061 122 V CA -0.229 62.082 62.300 0.018 0.000 0.913 122 V CB 1.978 33.807 31.823 0.010 0.000 1.005 122 V HN 0.398 nan 8.190 nan 0.000 0.428 123 S N 0.480 116.215 115.700 0.058 0.000 2.497 123 S HA -0.020 4.450 4.470 -0.000 0.000 0.218 123 S C 0.985 175.681 174.600 0.160 0.000 1.023 123 S CA 0.553 58.812 58.200 0.099 0.000 0.913 123 S CB -0.046 63.193 63.200 0.065 0.000 0.800 123 S HN 0.883 nan 8.310 nan 0.000 0.505 124 D N 1.550 122.003 120.400 0.087 0.000 2.325 124 D HA 0.155 4.795 4.640 -0.000 0.000 0.225 124 D C -0.009 176.412 176.300 0.201 0.000 1.096 124 D CA -0.077 53.934 54.000 0.018 0.000 0.844 124 D CB 0.196 40.950 40.800 -0.075 0.000 0.925 124 D HN 0.298 nan 8.370 nan 0.000 0.513 125 V N -0.015 120.080 119.914 0.300 0.000 2.733 125 V HA 0.467 4.587 4.120 -0.000 0.000 0.306 125 V C -0.637 175.530 176.094 0.121 0.000 1.084 125 V CA -1.010 61.439 62.300 0.249 0.000 0.905 125 V CB 2.361 34.215 31.823 0.050 0.000 1.010 125 V HN 0.171 nan 8.190 nan 0.000 0.424 126 K N 3.165 123.565 120.400 0.000 0.000 2.557 126 K HA 0.374 4.694 4.320 -0.000 0.000 0.261 126 K C -1.999 174.433 176.600 -0.280 0.000 0.932 126 K CA -0.665 55.480 56.287 -0.238 0.000 0.829 126 K CB 1.775 33.983 32.500 -0.487 0.000 1.358 126 K HN 0.585 nan 8.250 nan 0.000 0.430 127 W N 3.514 124.721 121.300 -0.155 0.000 2.356 127 W HA 0.261 4.921 4.660 -0.000 0.000 0.311 127 W C -0.562 175.846 176.519 -0.185 0.000 1.328 127 W CA -0.361 56.963 57.345 -0.035 0.000 1.251 127 W CB 0.478 30.009 29.460 0.118 0.000 1.280 127 W HN 0.366 nan 8.180 nan 0.000 0.524 128 W N 5.500 126.931 121.300 0.219 0.000 2.606 128 W HA 0.365 5.024 4.660 -0.000 0.000 0.332 128 W C -2.008 174.584 176.519 0.121 0.000 1.052 128 W CA -2.608 54.776 57.345 0.065 0.000 1.223 128 W CB 0.680 30.091 29.460 -0.081 0.000 1.383 128 W HN 0.048 nan 8.180 nan 0.000 0.524 129 P HA -0.049 nan 4.420 nan 0.000 0.271 129 P C 0.804 178.221 177.300 0.194 0.000 1.233 129 P CA -0.065 63.144 63.100 0.182 0.000 0.764 129 P CB 0.666 32.432 31.700 0.111 0.000 0.825 130 L N 5.447 126.778 121.223 0.180 0.000 2.021 130 L HA -0.285 4.055 4.340 -0.000 0.000 0.215 130 L C 2.213 179.148 176.870 0.109 0.000 1.074 130 L CA 2.516 57.462 54.840 0.176 0.000 0.760 130 L CB -1.605 40.541 42.059 0.144 0.000 0.889 130 L HN 0.426 nan 8.230 nan 0.000 0.433 131 A N -1.129 121.735 122.820 0.072 0.000 1.917 131 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 131 A C 1.979 179.590 177.584 0.045 0.000 1.182 131 A CA 2.014 54.077 52.037 0.043 0.000 0.633 131 A CB -0.782 18.232 19.000 0.024 0.000 0.819 131 A HN 0.551 nan 8.150 nan 0.000 0.448 132 D N -0.220 120.221 120.400 0.070 0.000 2.088 132 D HA -0.099 4.541 4.640 -0.000 0.000 0.196 132 D C 2.157 178.467 176.300 0.018 0.000 0.983 132 D CA 1.664 55.704 54.000 0.067 0.000 0.846 132 D CB -0.966 39.920 40.800 0.144 0.000 0.992 132 D HN 0.118 nan 8.370 nan 0.000 0.448 133 V N 1.421 121.339 119.914 0.007 0.000 2.310 133 V HA -0.321 3.798 4.120 -0.000 0.000 0.263 133 V C 2.399 178.455 176.094 -0.063 0.000 1.108 133 V CA 1.796 64.044 62.300 -0.087 0.000 1.104 133 V CB -0.949 30.868 31.823 -0.009 0.000 0.736 133 V HN 0.282 nan 8.190 nan 0.000 0.456 134 L N -1.033 120.185 121.223 -0.009 0.000 2.721 134 L HA -0.153 4.187 4.340 -0.000 0.000 0.241 134 L C 2.098 178.955 176.870 -0.021 0.000 1.168 134 L CA 0.908 55.744 54.840 -0.006 0.000 0.866 134 L CB -0.452 41.615 42.059 0.013 0.000 0.996 134 L HN 0.396 nan 8.230 nan 0.000 0.451 135 Q N -1.378 118.400 119.800 -0.037 0.000 2.288 135 Q HA 0.280 4.620 4.340 -0.000 0.000 0.256 135 Q C 0.408 176.371 176.000 -0.062 0.000 0.835 135 Q CA 0.180 55.961 55.803 -0.037 0.000 0.958 135 Q CB 0.543 29.269 28.738 -0.019 0.000 1.125 135 Q HN 0.336 nan 8.270 nan 0.000 0.513 136 M N 2.656 122.190 119.600 -0.110 0.000 2.238 136 M HA 0.241 4.720 4.480 -0.000 0.000 0.347 136 M C -2.039 174.188 176.300 -0.122 0.000 1.173 136 M CA -1.471 53.737 55.300 -0.153 0.000 1.147 136 M CB 0.177 32.589 32.600 -0.315 0.000 1.547 136 M HN -0.111 nan 8.290 nan 0.000 0.455 137 P HA 0.382 nan 4.420 nan 0.000 0.282 137 P C -1.311 175.912 177.300 -0.129 0.000 1.274 137 P CA 0.075 63.113 63.100 -0.103 0.000 0.770 137 P CB 0.470 32.123 31.700 -0.078 0.000 0.867 138 L N 1.988 123.117 121.223 -0.156 0.000 2.319 138 L HA 0.697 5.037 4.340 -0.000 0.000 0.267 138 L C 0.697 177.363 176.870 -0.341 0.000 1.011 138 L CA -1.538 53.194 54.840 -0.179 0.000 0.818 138 L CB 1.539 43.537 42.059 -0.103 0.000 1.316 138 L HN 0.294 nan 8.230 nan 0.000 0.432 139 A N 1.253 123.795 122.820 -0.462 0.000 2.540 139 A HA 0.349 4.669 4.320 -0.000 0.000 0.239 139 A C 0.242 177.336 177.584 -0.817 0.000 1.061 139 A CA 0.082 51.600 52.037 -0.864 0.000 0.758 139 A CB -0.559 17.950 19.000 -0.820 0.000 0.991 139 A HN 0.585 nan 8.150 nan 0.000 0.502 140 F N 0.117 119.691 119.950 -0.627 0.000 2.697 140 F HA -0.361 4.166 4.527 -0.000 0.000 0.250 140 F C 1.447 177.111 175.800 -0.227 0.000 1.066 140 F CA 2.409 60.173 58.000 -0.394 0.000 1.366 140 F CB -1.038 37.779 39.000 -0.305 0.000 2.184 140 F HN 0.742 nan 8.300 nan 0.000 0.407 141 D N -0.947 119.577 120.400 0.206 0.000 2.388 141 D HA 0.123 4.763 4.640 -0.000 0.000 0.221 141 D C 1.115 177.539 176.300 0.206 0.000 1.133 141 D CA 0.449 54.531 54.000 0.137 0.000 0.831 141 D CB -1.225 39.630 40.800 0.091 0.000 0.962 141 D HN 0.740 nan 8.370 nan 0.000 0.502 142 H N -0.123 118.961 119.070 0.024 0.000 2.421 142 H HA -0.072 4.484 4.556 -0.000 0.000 0.298 142 H C 1.818 177.142 175.328 -0.006 0.000 1.087 142 H CA 0.567 56.622 56.048 0.011 0.000 1.330 142 H CB 0.363 30.136 29.762 0.017 0.000 1.388 142 H HN 0.112 nan 8.280 nan 0.000 0.526 143 L N 1.567 122.853 121.223 0.104 0.000 2.012 143 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 143 L C 2.212 179.112 176.870 0.049 0.000 1.073 143 L CA 1.617 56.486 54.840 0.048 0.000 0.748 143 L CB -0.476 41.587 42.059 0.007 0.000 0.891 143 L HN 0.243 nan 8.230 nan 0.000 0.431 144 Q N -0.683 119.145 119.800 0.046 0.000 2.050 144 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 144 Q C 2.337 178.361 176.000 0.039 0.000 0.980 144 Q CA 1.917 57.741 55.803 0.036 0.000 0.840 144 Q CB -0.440 28.313 28.738 0.025 0.000 0.898 144 Q HN 0.522 nan 8.270 nan 0.000 0.424 145 L N 0.608 121.852 121.223 0.035 0.000 2.021 145 L HA -0.263 4.077 4.340 -0.000 0.000 0.215 145 L C 2.438 179.328 176.870 0.034 0.000 1.074 145 L CA 1.280 56.127 54.840 0.011 0.000 0.760 145 L CB -0.575 41.459 42.059 -0.042 0.000 0.889 145 L HN 0.270 nan 8.230 nan 0.000 0.433 146 I N -0.447 120.152 120.570 0.048 0.000 2.163 146 I HA -0.299 3.871 4.170 -0.000 0.000 0.243 146 I C 2.474 178.687 176.117 0.160 0.000 1.085 146 I CA 1.463 62.822 61.300 0.097 0.000 1.347 146 I CB -0.411 37.647 38.000 0.098 0.000 1.044 146 I HN 0.316 nan 8.210 nan 0.000 0.408 147 E N 0.387 120.651 120.200 0.106 0.000 2.085 147 E HA -0.311 4.039 4.350 -0.000 0.000 0.194 147 E C 2.179 178.833 176.600 0.089 0.000 0.994 147 E CA 1.278 57.732 56.400 0.091 0.000 0.801 147 E CB -0.163 29.570 29.700 0.055 0.000 0.743 147 E HN 0.486 nan 8.360 nan 0.000 0.453 148 Q N 0.412 120.257 119.800 0.075 0.000 2.061 148 Q HA -0.218 4.121 4.340 -0.000 0.000 0.204 148 Q C 2.211 178.270 176.000 0.099 0.000 0.984 148 Q CA 1.596 57.438 55.803 0.066 0.000 0.846 148 Q CB -0.172 28.591 28.738 0.043 0.000 0.902 148 Q HN 0.277 nan 8.270 nan 0.000 0.421 149 A N 1.377 124.280 122.820 0.139 0.000 1.892 149 A HA -0.295 4.025 4.320 -0.000 0.000 0.218 149 A C 2.022 179.776 177.584 0.283 0.000 1.188 149 A CA 2.119 54.293 52.037 0.227 0.000 0.631 149 A CB -0.779 18.374 19.000 0.254 0.000 0.822 149 A HN 0.537 nan 8.150 nan 0.000 0.447 150 R N -0.200 120.462 120.500 0.270 0.000 2.148 150 R HA -0.045 4.295 4.340 -0.000 0.000 0.223 150 R C 1.740 178.041 176.300 0.001 0.000 1.088 150 R CA 1.718 57.856 56.100 0.064 0.000 0.985 150 R CB -0.393 29.912 30.300 0.008 0.000 0.880 150 R HN 0.585 nan 8.270 nan 0.000 0.451 151 E N 0.365 120.589 120.200 0.040 0.000 2.028 151 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 151 E C 2.041 178.651 176.600 0.018 0.000 0.988 151 E CA 1.485 57.896 56.400 0.018 0.000 0.799 151 E CB -0.059 29.659 29.700 0.031 0.000 0.755 151 E HN 0.260 nan 8.360 nan 0.000 0.447 152 R N 0.672 121.203 120.500 0.051 0.000 2.091 152 R HA -0.184 4.156 4.340 -0.000 0.000 0.238 152 R C 2.156 178.469 176.300 0.022 0.000 1.136 152 R CA 1.099 57.235 56.100 0.060 0.000 0.959 152 R CB -0.521 29.835 30.300 0.095 0.000 0.856 152 R HN 0.156 nan 8.270 nan 0.000 0.437 153 L N 0.369 121.602 121.223 0.017 0.000 2.017 153 L HA -0.124 4.215 4.340 -0.000 0.000 0.208 153 L C 1.915 178.697 176.870 -0.145 0.000 1.073 153 L CA 2.331 57.137 54.840 -0.056 0.000 0.745 153 L CB -1.051 40.947 42.059 -0.101 0.000 0.894 153 L HN 0.284 nan 8.230 nan 0.000 0.432 154 T N -0.679 113.796 114.554 -0.131 0.000 2.737 154 T HA -0.221 4.129 4.350 -0.000 0.000 0.269 154 T C 1.843 176.454 174.700 -0.149 0.000 1.040 154 T CA 1.435 63.452 62.100 -0.139 0.000 1.142 154 T CB -0.169 68.644 68.868 -0.092 0.000 0.861 154 T HN 0.379 nan 8.240 nan 0.000 0.456 155 Q N 1.146 120.871 119.800 -0.126 0.000 2.061 155 Q HA -0.079 4.261 4.340 -0.000 0.000 0.204 155 Q C 2.394 178.040 176.000 -0.590 0.000 0.984 155 Q CA 1.350 57.045 55.803 -0.179 0.000 0.846 155 Q CB -0.295 28.447 28.738 0.006 0.000 0.902 155 Q HN 0.575 nan 8.270 nan 0.000 0.421 156 K N 0.360 120.452 120.400 -0.513 0.000 2.209 156 K HA -0.056 4.263 4.320 -0.000 0.000 0.204 156 K C 2.023 178.373 176.600 -0.416 0.000 1.048 156 K CA 1.030 56.950 56.287 -0.612 0.000 0.940 156 K CB -0.189 32.172 32.500 -0.231 0.000 0.729 156 K HN 0.125 nan 8.250 nan 0.000 0.451 157 A N 1.852 124.484 122.820 -0.313 0.000 1.972 157 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 157 A C 2.156 179.749 177.584 0.015 0.000 1.169 157 A CA 1.171 53.090 52.037 -0.198 0.000 0.635 157 A CB -0.572 18.284 19.000 -0.240 0.000 0.810 157 A HN 0.179 nan 8.150 nan 0.000 0.446 158 L N -2.055 119.094 121.223 -0.122 0.000 2.217 158 L HA -0.080 4.260 4.340 -0.000 0.000 0.211 158 L C 1.780 178.727 176.870 0.129 0.000 1.107 158 L CA 1.322 56.163 54.840 0.002 0.000 0.783 158 L CB -0.345 41.732 42.059 0.031 0.000 0.919 158 L HN 0.820 nan 8.230 nan 0.000 0.442 159 Y N -2.522 117.904 120.300 0.210 0.000 2.779 159 Y HA 0.500 5.050 4.550 -0.000 0.000 0.251 159 Y C 0.385 176.561 175.900 0.460 0.000 1.145 159 Y CA -0.550 57.739 58.100 0.315 0.000 1.201 159 Y CB -0.150 38.429 38.460 0.199 0.000 1.281 159 Y HN 0.021 nan 8.280 nan 0.000 0.563 160 S N -0.003 115.979 115.700 0.470 0.000 2.819 160 S HA 0.573 5.043 4.470 -0.000 0.000 0.299 160 S C -0.687 174.175 174.600 0.437 0.000 1.192 160 S CA -0.908 57.568 58.200 0.460 0.000 0.847 160 S CB 1.129 64.506 63.200 0.296 0.000 1.224 160 S HN 0.234 nan 8.310 nan 0.000 0.537 161 L N 1.670 123.070 121.223 0.296 0.000 3.110 161 L HA 0.354 4.694 4.340 -0.000 0.000 0.266 161 L C 1.171 178.107 176.870 0.111 0.000 1.257 161 L CA -0.154 54.834 54.840 0.246 0.000 1.038 161 L CB 0.371 42.489 42.059 0.098 0.000 1.395 161 L HN 0.548 nan 8.230 nan 0.000 0.566 162 V N 1.125 121.088 119.914 0.080 0.000 2.469 162 V HA -0.143 3.977 4.120 -0.000 0.000 0.251 162 V C -0.212 175.844 176.094 -0.062 0.000 1.064 162 V CA 1.860 64.169 62.300 0.015 0.000 1.066 162 V CB -1.003 30.732 31.823 -0.146 0.000 0.667 162 V HN 0.382 nan 8.190 nan 0.000 0.461 163 P HA -0.145 nan 4.420 nan 0.000 0.218 163 P C 1.779 178.964 177.300 -0.191 0.000 1.148 163 P CA 1.756 64.706 63.100 -0.250 0.000 0.822 163 P CB -0.351 31.013 31.700 -0.561 0.000 0.784 164 G N -0.653 108.027 108.800 -0.200 0.000 2.596 164 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.223 164 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.223 164 G C 1.079 175.797 174.900 -0.303 0.000 1.120 164 G CA 0.652 45.520 45.100 -0.387 0.000 0.752 164 G HN 0.208 nan 8.290 nan 0.000 0.596 165 F N 1.407 121.315 119.950 -0.071 0.000 2.494 165 F HA 0.144 4.671 4.527 -0.000 0.000 0.298 165 F C 2.704 178.533 175.800 0.047 0.000 1.106 165 F CA 0.547 58.562 58.000 0.026 0.000 1.452 165 F CB -0.006 39.015 39.000 0.036 0.000 1.085 165 F HN 0.255 nan 8.300 nan 0.000 0.569 166 A N -0.462 122.431 122.820 0.120 0.000 2.178 166 A HA 0.203 4.523 4.320 -0.000 0.000 0.211 166 A C 1.046 178.684 177.584 0.091 0.000 1.157 166 A CA 0.131 52.238 52.037 0.117 0.000 0.780 166 A CB -0.399 18.644 19.000 0.073 0.000 0.828 166 A HN 0.194 nan 8.150 nan 0.000 0.476 167 L N -0.661 120.564 121.223 0.004 0.000 2.439 167 L HA 0.351 4.691 4.340 -0.000 0.000 0.259 167 L C 0.760 177.728 176.870 0.163 0.000 1.129 167 L CA -0.534 54.324 54.840 0.030 0.000 0.803 167 L CB 1.216 43.130 42.059 -0.242 0.000 1.161 167 L HN 0.110 nan 8.230 nan 0.000 0.462 168 S N 0.171 115.997 115.700 0.211 0.000 2.584 168 S HA 0.171 4.641 4.470 -0.000 0.000 0.273 168 S C -0.424 174.363 174.600 0.311 0.000 1.311 168 S CA -0.723 57.613 58.200 0.226 0.000 1.034 168 S CB 0.478 63.786 63.200 0.181 0.000 0.939 168 S HN 0.420 nan 8.310 nan 0.000 0.513 169 E N 3.925 124.263 120.200 0.231 0.000 2.197 169 E HA 0.400 4.750 4.350 -0.000 0.000 0.281 169 E C -2.024 174.621 176.600 0.076 0.000 0.995 169 E CA -1.671 54.826 56.400 0.161 0.000 0.808 169 E CB 0.946 30.718 29.700 0.120 0.000 1.093 169 E HN 0.535 nan 8.360 nan 0.000 0.394 170 P HA 0.477 nan 4.420 nan 0.000 0.284 170 P C -0.832 176.470 177.300 0.003 0.000 1.292 170 P CA -0.524 62.505 63.100 -0.119 0.000 0.800 170 P CB 0.632 32.231 31.700 -0.169 0.000 1.188 171 F N -3.045 116.954 119.950 0.082 0.000 2.643 171 F HA 0.652 5.179 4.527 -0.000 0.000 0.314 171 F C -0.056 175.825 175.800 0.136 0.000 1.096 171 F CA -1.059 56.995 58.000 0.091 0.000 0.953 171 F CB 0.811 39.859 39.000 0.080 0.000 1.345 171 F HN 0.361 nan 8.300 nan 0.000 0.468 172 T N -0.827 113.969 114.554 0.403 0.000 2.874 172 T HA 0.339 4.689 4.350 -0.000 0.000 0.281 172 T C 0.589 175.529 174.700 0.399 0.000 0.994 172 T CA -0.681 61.614 62.100 0.324 0.000 1.015 172 T CB 1.690 70.668 68.868 0.184 0.000 1.028 172 T HN 0.937 nan 8.240 nan 0.000 0.523 173 L N 0.926 122.336 121.223 0.312 0.000 2.156 173 L HA 0.169 4.509 4.340 -0.000 0.000 0.208 173 L C -0.858 176.051 176.870 0.066 0.000 1.095 173 L CA 0.593 55.558 54.840 0.208 0.000 0.770 173 L CB -0.668 41.468 42.059 0.129 0.000 0.914 173 L HN 0.543 nan 8.230 nan 0.000 0.439 174 P HA -0.093 nan 4.420 nan 0.000 0.222 174 P C 1.067 178.098 177.300 -0.448 0.000 1.153 174 P CA 0.988 63.905 63.100 -0.305 0.000 0.798 174 P CB 0.200 31.769 31.700 -0.218 0.000 0.796 175 E N -0.485 119.653 120.200 -0.104 0.000 2.017 175 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 175 E C 1.845 178.349 176.600 -0.159 0.000 0.997 175 E CA 0.898 57.288 56.400 -0.017 0.000 0.804 175 E CB -0.804 28.963 29.700 0.112 0.000 0.757 175 E HN 0.043 nan 8.360 nan 0.000 0.448 176 L N 1.541 122.676 121.223 -0.147 0.000 1.997 176 L HA -0.329 4.011 4.340 -0.000 0.000 0.216 176 L C 2.472 179.228 176.870 -0.191 0.000 1.074 176 L CA 2.212 56.937 54.840 -0.193 0.000 0.763 176 L CB -0.682 41.360 42.059 -0.029 0.000 0.890 176 L HN 0.183 nan 8.230 nan 0.000 0.434 177 Q N -1.665 117.896 119.800 -0.398 0.000 2.045 177 Q HA -0.296 4.044 4.340 -0.000 0.000 0.206 177 Q C 2.242 177.938 176.000 -0.507 0.000 0.991 177 Q CA 2.110 57.358 55.803 -0.925 0.000 0.851 177 Q CB -0.290 27.869 28.738 -0.965 0.000 0.911 177 Q HN 0.667 nan 8.270 nan 0.000 0.418 178 H N -0.492 118.393 119.070 -0.309 0.000 2.353 178 H HA -0.135 4.421 4.556 -0.000 0.000 0.298 178 H C 2.244 177.376 175.328 -0.327 0.000 1.103 178 H CA 1.630 57.532 56.048 -0.245 0.000 1.293 178 H CB -0.568 29.111 29.762 -0.138 0.000 1.372 178 H HN 0.172 nan 8.280 nan 0.000 0.501 179 V N 1.098 120.795 119.914 -0.361 0.000 2.287 179 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 179 V C 2.417 178.315 176.094 -0.327 0.000 1.053 179 V CA 1.841 63.793 62.300 -0.581 0.000 1.027 179 V CB -0.571 30.860 31.823 -0.652 0.000 0.646 179 V HN 0.582 nan 8.190 nan 0.000 0.447 180 H N 0.126 118.996 119.070 -0.334 0.000 2.353 180 H HA -0.186 4.370 4.556 -0.000 0.000 0.298 180 H C 2.407 177.602 175.328 -0.222 0.000 1.103 180 H CA 1.944 57.839 56.048 -0.255 0.000 1.293 180 H CB 0.039 29.636 29.762 -0.275 0.000 1.372 180 H HN 0.587 nan 8.280 nan 0.000 0.501 181 E N 0.304 120.442 120.200 -0.105 0.000 2.153 181 E HA -0.105 4.245 4.350 -0.000 0.000 0.194 181 E C 2.388 178.939 176.600 -0.083 0.000 0.988 181 E CA 0.852 57.197 56.400 -0.092 0.000 0.811 181 E CB 0.100 29.758 29.700 -0.070 0.000 0.746 181 E HN 0.182 nan 8.360 nan 0.000 0.466 182 V N 1.256 121.111 119.914 -0.099 0.000 2.548 182 V HA -0.183 3.937 4.120 -0.000 0.000 0.249 182 V C 2.195 178.229 176.094 -0.100 0.000 1.055 182 V CA 1.113 63.367 62.300 -0.077 0.000 1.065 182 V CB -0.232 31.568 31.823 -0.040 0.000 0.681 182 V HN 0.240 nan 8.190 nan 0.000 0.462 183 L N -0.757 120.378 121.223 -0.146 0.000 2.109 183 L HA -0.082 4.258 4.340 -0.000 0.000 0.207 183 L C 2.104 178.902 176.870 -0.120 0.000 1.086 183 L CA 1.392 56.132 54.840 -0.166 0.000 0.760 183 L CB -0.221 41.694 42.059 -0.238 0.000 0.910 183 L HN 0.293 nan 8.230 nan 0.000 0.437 184 L N -0.681 120.484 121.223 -0.096 0.000 2.554 184 L HA 0.138 4.478 4.340 -0.000 0.000 0.226 184 L C 1.373 178.211 176.870 -0.054 0.000 1.137 184 L CA 0.437 55.238 54.840 -0.066 0.000 0.863 184 L CB -0.638 41.391 42.059 -0.050 0.000 0.985 184 L HN 0.455 nan 8.230 nan 0.000 0.451 185 G N 2.065 110.830 108.800 -0.059 0.000 2.283 185 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.280 185 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.280 185 G C 0.122 174.997 174.900 -0.041 0.000 1.029 185 G CA 0.984 46.056 45.100 -0.047 0.000 0.840 185 G HN 0.586 nan 8.290 nan 0.000 0.505 186 K N -1.827 118.546 120.400 -0.044 0.000 2.610 186 K HA 0.587 4.907 4.320 -0.000 0.000 0.278 186 K C -3.446 173.126 176.600 -0.046 0.000 0.964 186 K CA -1.929 54.334 56.287 -0.040 0.000 0.859 186 K CB 1.401 33.881 32.500 -0.032 0.000 1.434 186 K HN -0.045 nan 8.250 nan 0.000 0.410 187 P HA 0.300 nan 4.420 nan 0.000 0.272 187 P C -0.749 176.515 177.300 -0.061 0.000 1.240 187 P CA -0.375 62.696 63.100 -0.049 0.000 0.791 187 P CB 0.488 32.166 31.700 -0.036 0.000 0.978 188 I N 0.505 121.022 120.570 -0.088 0.000 2.545 188 I HA 0.191 4.361 4.170 -0.000 0.000 0.292 188 I C -0.019 176.047 176.117 -0.086 0.000 1.040 188 I CA -1.132 60.108 61.300 -0.100 0.000 1.068 188 I CB 2.116 40.005 38.000 -0.185 0.000 1.251 188 I HN 0.175 nan 8.210 nan 0.000 0.424 189 Q N 3.339 123.109 119.800 -0.050 0.000 2.242 189 Q HA 0.070 4.410 4.340 -0.000 0.000 0.284 189 Q C 1.180 177.164 176.000 -0.027 0.000 1.130 189 Q CA 0.754 56.537 55.803 -0.033 0.000 0.940 189 Q CB 1.074 29.801 28.738 -0.019 0.000 1.146 189 Q HN 0.805 nan 8.270 nan 0.000 0.388 190 G N 3.705 112.484 108.800 -0.036 0.000 2.469 190 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.219 190 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.219 190 G C 1.282 176.200 174.900 0.029 0.000 1.150 190 G CA 1.183 46.271 45.100 -0.019 0.000 0.763 190 G HN 0.612 nan 8.290 nan 0.000 0.561 191 K N 0.926 121.332 120.400 0.009 0.000 2.057 191 K HA -0.000 4.320 4.320 -0.000 0.000 0.207 191 K C 2.716 179.318 176.600 0.004 0.000 1.049 191 K CA 1.764 58.054 56.287 0.006 0.000 0.931 191 K CB -0.685 31.813 32.500 -0.003 0.000 0.714 191 K HN 0.205 nan 8.250 nan 0.000 0.440 192 S N -0.019 115.684 115.700 0.005 0.000 2.353 192 S HA -0.114 4.356 4.470 -0.000 0.000 0.222 192 S C 1.601 176.189 174.600 -0.021 0.000 1.035 192 S CA 1.345 59.537 58.200 -0.015 0.000 1.025 192 S CB -0.562 62.630 63.200 -0.013 0.000 0.902 192 S HN 0.394 nan 8.310 nan 0.000 0.440 193 F N 2.641 122.494 119.950 -0.162 0.000 2.065 193 F HA -0.166 4.361 4.527 -0.000 0.000 0.298 193 F C 2.327 178.019 175.800 -0.180 0.000 1.112 193 F CA 1.582 59.455 58.000 -0.212 0.000 1.212 193 F CB -0.343 38.524 39.000 -0.223 0.000 0.975 193 F HN 0.081 nan 8.300 nan 0.000 0.476 194 R N -0.295 120.198 120.500 -0.011 0.000 2.091 194 R HA -0.155 4.185 4.340 -0.000 0.000 0.238 194 R C 2.340 178.561 176.300 -0.131 0.000 1.136 194 R CA 1.581 57.627 56.100 -0.089 0.000 0.959 194 R CB -0.570 29.720 30.300 -0.017 0.000 0.856 194 R HN 0.275 nan 8.270 nan 0.000 0.437 195 R N 0.665 121.108 120.500 -0.095 0.000 2.094 195 R HA -0.139 4.201 4.340 -0.000 0.000 0.239 195 R C 2.444 178.680 176.300 -0.107 0.000 1.137 195 R CA 1.730 57.781 56.100 -0.081 0.000 0.943 195 R CB -0.270 29.995 30.300 -0.059 0.000 0.850 195 R HN 0.220 nan 8.270 nan 0.000 0.433 196 R N -0.059 120.327 120.500 -0.190 0.000 2.083 196 R HA -0.142 4.198 4.340 -0.000 0.000 0.237 196 R C 2.354 178.606 176.300 -0.079 0.000 1.137 196 R CA 1.734 57.700 56.100 -0.223 0.000 0.951 196 R CB -0.580 29.332 30.300 -0.648 0.000 0.851 196 R HN 0.078 nan 8.270 nan 0.000 0.434 197 V N 1.649 121.396 119.914 -0.279 0.000 2.255 197 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 197 V C 2.251 178.236 176.094 -0.180 0.000 1.051 197 V CA 1.895 64.034 62.300 -0.267 0.000 1.018 197 V CB -0.478 31.085 31.823 -0.433 0.000 0.641 197 V HN 0.354 nan 8.190 nan 0.000 0.445 198 E N -0.223 119.889 120.200 -0.147 0.000 2.085 198 E HA -0.290 4.060 4.350 -0.000 0.000 0.194 198 E C 2.174 178.734 176.600 -0.067 0.000 0.994 198 E CA 1.460 57.800 56.400 -0.099 0.000 0.801 198 E CB -0.290 29.372 29.700 -0.064 0.000 0.743 198 E HN 0.677 nan 8.360 nan 0.000 0.453 199 Q N 0.283 120.065 119.800 -0.030 0.000 2.016 199 Q HA -0.084 4.256 4.340 -0.000 0.000 0.200 199 Q C 2.107 178.098 176.000 -0.016 0.000 0.978 199 Q CA 1.404 57.215 55.803 0.014 0.000 0.833 199 Q CB -0.096 28.690 28.738 0.080 0.000 0.895 199 Q HN 0.236 nan 8.270 nan 0.000 0.427 200 A N 0.618 123.406 122.820 -0.053 0.000 2.121 200 A HA -0.149 4.170 4.320 -0.000 0.000 0.218 200 A C 0.424 177.753 177.584 -0.425 0.000 1.154 200 A CA 1.185 52.982 52.037 -0.401 0.000 0.679 200 A CB -0.245 18.270 19.000 -0.809 0.000 0.795 200 A HN 0.632 nan 8.150 nan 0.000 0.458 201 D N -2.366 117.892 120.400 -0.238 0.000 2.689 201 D HA -0.144 4.496 4.640 -0.000 0.000 0.237 201 D C 0.261 176.434 176.300 -0.211 0.000 1.148 201 D CA 0.759 54.654 54.000 -0.175 0.000 0.656 201 D CB -1.429 39.303 40.800 -0.113 0.000 1.050 201 D HN 0.459 nan 8.370 nan 0.000 0.426 202 L N -0.780 120.290 121.223 -0.255 0.000 2.766 202 L HA 0.282 4.622 4.340 -0.000 0.000 0.242 202 L C 0.735 177.513 176.870 -0.152 0.000 1.136 202 L CA -0.055 54.648 54.840 -0.228 0.000 0.933 202 L CB 0.273 42.145 42.059 -0.312 0.000 1.241 202 L HN 0.096 nan 8.230 nan 0.000 0.522 203 L N 0.317 121.443 121.223 -0.161 0.000 2.334 203 L HA 0.481 4.821 4.340 -0.000 0.000 0.273 203 L C -0.540 176.327 176.870 -0.005 0.000 1.013 203 L CA -0.597 54.165 54.840 -0.130 0.000 0.816 203 L CB 2.587 44.435 42.059 -0.352 0.000 1.278 203 L HN -0.084 nan 8.230 nan 0.000 0.431 204 I N 1.835 122.438 120.570 0.055 0.000 2.328 204 I HA 0.138 4.308 4.170 -0.000 0.000 0.287 204 I C -0.357 175.836 176.117 0.127 0.000 1.012 204 I CA -0.437 60.904 61.300 0.067 0.000 1.195 204 I CB 1.461 39.463 38.000 0.004 0.000 1.350 204 I HN 0.504 nan 8.210 nan 0.000 0.464 205 D N 4.881 125.349 120.400 0.113 0.000 2.339 205 D HA 0.008 4.648 4.640 -0.000 0.000 0.256 205 D C 1.357 177.558 176.300 -0.164 0.000 1.214 205 D CA -0.052 53.866 54.000 -0.136 0.000 0.877 205 D CB 1.299 42.045 40.800 -0.090 0.000 1.111 205 D HN 0.668 nan 8.370 nan 0.000 0.478 206 T N 0.970 115.382 114.554 -0.236 0.000 3.085 206 T HA 0.147 4.497 4.350 -0.000 0.000 0.263 206 T C 1.579 176.193 174.700 -0.142 0.000 1.127 206 T CA 0.687 62.692 62.100 -0.158 0.000 1.103 206 T CB -0.155 68.619 68.868 -0.158 0.000 0.921 206 T HN 0.618 nan 8.240 nan 0.000 0.510 207 G N 1.005 109.695 108.800 -0.183 0.000 2.179 207 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.260 207 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.260 207 G C 0.012 174.838 174.900 -0.122 0.000 0.977 207 G CA 0.357 45.376 45.100 -0.136 0.000 0.641 207 G HN 0.631 nan 8.290 nan 0.000 0.533 208 L N -0.044 121.096 121.223 -0.138 0.000 2.439 208 L HA 0.640 4.979 4.340 -0.000 0.000 0.259 208 L C 0.448 177.246 176.870 -0.121 0.000 1.129 208 L CA -0.625 54.151 54.840 -0.107 0.000 0.803 208 L CB 0.960 42.965 42.059 -0.090 0.000 1.161 208 L HN -0.007 nan 8.230 nan 0.000 0.462 209 K N 1.493 121.846 120.400 -0.079 0.000 2.443 209 K HA 0.548 4.867 4.320 -0.000 0.000 0.251 209 K C -1.139 175.440 176.600 -0.034 0.000 0.972 209 K CA -0.830 55.418 56.287 -0.064 0.000 0.833 209 K CB 2.844 35.315 32.500 -0.048 0.000 1.317 209 K HN 0.474 nan 8.250 nan 0.000 0.441 210 R N 0.780 121.271 120.500 -0.015 0.000 2.476 210 R HA 0.357 4.697 4.340 -0.000 0.000 0.305 210 R C -1.257 175.051 176.300 0.015 0.000 0.965 210 R CA -0.236 55.868 56.100 0.007 0.000 0.867 210 R CB 1.374 31.690 30.300 0.026 0.000 1.176 210 R HN 0.619 nan 8.270 nan 0.000 0.447 211 T N 3.510 118.072 114.554 0.013 0.000 2.779 211 T HA 0.331 4.680 4.350 -0.000 0.000 0.280 211 T C -0.543 174.169 174.700 0.019 0.000 0.987 211 T CA -0.650 61.458 62.100 0.014 0.000 0.966 211 T CB 1.444 70.316 68.868 0.007 0.000 0.933 211 T HN 0.611 nan 8.240 nan 0.000 0.442 212 E N 1.901 122.114 120.200 0.022 0.000 3.284 212 E HA 0.266 4.616 4.350 -0.000 0.000 0.277 212 E C -0.136 176.476 176.600 0.019 0.000 1.218 212 E CA -0.535 55.878 56.400 0.022 0.000 0.925 212 E CB 0.413 30.131 29.700 0.031 0.000 1.409 212 E HN 0.618 nan 8.360 nan 0.000 0.388 213 R N -0.837 119.670 120.500 0.012 0.000 3.919 213 R HA -0.163 4.177 4.340 -0.000 0.000 0.412 213 R C 0.317 176.623 176.300 0.011 0.000 1.102 213 R CA 0.855 56.961 56.100 0.009 0.000 1.082 213 R CB -1.564 28.739 30.300 0.006 0.000 1.671 213 R HN 0.495 nan 8.270 nan 0.000 0.540 214 G N 0.038 108.846 108.800 0.014 0.000 2.870 214 G HA2 0.504 4.464 3.960 -0.000 0.000 0.299 214 G HA3 0.504 4.464 3.960 -0.000 0.000 0.299 214 G C -1.195 173.712 174.900 0.012 0.000 1.324 214 G CA -0.772 44.337 45.100 0.014 0.000 0.808 214 G HN 0.105 nan 8.290 nan 0.000 0.535 215 R N 0.305 120.812 120.500 0.012 0.000 2.698 215 R HA 0.217 4.557 4.340 -0.000 0.000 0.266 215 R C -2.143 174.164 176.300 0.011 0.000 1.026 215 R CA -0.521 55.585 56.100 0.009 0.000 1.102 215 R CB 0.110 30.416 30.300 0.010 0.000 0.978 215 R HN 0.153 nan 8.270 nan 0.000 0.436 216 P HA 0.139 nan 4.420 nan 0.000 0.276 216 P C -1.521 175.780 177.300 0.002 0.000 1.230 216 P CA -0.104 62.997 63.100 0.002 0.000 0.776 216 P CB 1.481 33.177 31.700 -0.007 0.000 0.888 217 A N 2.899 125.723 122.820 0.007 0.000 2.337 217 A HA 0.476 4.796 4.320 -0.000 0.000 0.329 217 A C -0.189 177.381 177.584 -0.023 0.000 1.146 217 A CA -0.710 51.336 52.037 0.015 0.000 0.800 217 A CB 0.263 19.291 19.000 0.047 0.000 1.220 217 A HN 0.477 nan 8.150 nan 0.000 0.472 218 N N 0.592 119.260 118.700 -0.053 0.000 2.412 218 N HA 0.244 4.984 4.740 -0.000 0.000 0.254 218 N C -0.689 174.658 175.510 -0.271 0.000 1.232 218 N CA 0.549 53.458 53.050 -0.236 0.000 0.880 218 N CB 0.107 38.338 38.487 -0.427 0.000 1.076 218 N HN 0.557 nan 8.380 nan 0.000 0.458 219 L N 2.694 123.709 121.223 -0.347 0.000 2.289 219 L HA 0.421 4.761 4.340 -0.000 0.000 0.285 219 L C -0.617 175.957 176.870 -0.494 0.000 1.049 219 L CA -0.536 54.138 54.840 -0.277 0.000 0.804 219 L CB 0.429 42.390 42.059 -0.162 0.000 1.195 219 L HN 0.482 nan 8.230 nan 0.000 0.428 220 Y N 0.853 120.946 120.300 -0.345 0.000 2.570 220 Y HA 0.532 5.082 4.550 -0.000 0.000 0.345 220 Y C -0.099 175.404 175.900 -0.660 0.000 1.014 220 Y CA -0.675 57.170 58.100 -0.426 0.000 1.063 220 Y CB 1.973 40.186 38.460 -0.411 0.000 1.272 220 Y HN 0.461 nan 8.280 nan 0.000 0.477 221 C N 1.905 121.054 119.300 -0.252 0.000 2.562 221 C HA 0.558 5.018 4.460 -0.000 0.000 0.332 221 C C -0.237 174.655 174.990 -0.163 0.000 1.201 221 C CA -1.168 57.697 59.018 -0.256 0.000 1.803 221 C CB 1.219 28.896 27.740 -0.104 0.000 2.328 221 C HN 0.622 nan 8.230 nan 0.000 0.500 222 L N 2.437 123.612 121.223 -0.079 0.000 2.319 222 L HA 0.249 4.589 4.340 -0.000 0.000 0.280 222 L C 0.391 177.253 176.870 -0.013 0.000 1.099 222 L CA 0.070 54.880 54.840 -0.050 0.000 0.828 222 L CB 0.474 42.438 42.059 -0.157 0.000 1.150 222 L HN 0.700 nan 8.230 nan 0.000 0.442 223 K N 4.763 125.155 120.400 -0.014 0.000 2.382 223 K HA 0.086 4.406 4.320 -0.000 0.000 0.275 223 K C -1.553 175.101 176.600 0.091 0.000 1.009 223 K CA -1.386 54.917 56.287 0.025 0.000 0.970 223 K CB 0.780 33.279 32.500 -0.001 0.000 0.934 223 K HN 0.303 nan 8.250 nan 0.000 0.479 224 P HA -0.216 nan 4.420 nan 0.000 0.216 224 P C 0.373 177.817 177.300 0.241 0.000 1.153 224 P CA 1.344 64.572 63.100 0.213 0.000 0.858 224 P CB 0.081 31.871 31.700 0.150 0.000 0.789 225 D N -1.854 118.642 120.400 0.160 0.000 2.358 225 D HA -0.057 4.583 4.640 -0.000 0.000 0.241 225 D C 0.815 177.233 176.300 0.197 0.000 1.094 225 D CA 0.693 54.791 54.000 0.164 0.000 0.907 225 D CB -1.089 39.782 40.800 0.118 0.000 0.893 225 D HN 0.124 nan 8.370 nan 0.000 0.528 226 T N 0.466 115.149 114.554 0.215 0.000 2.833 226 T HA -0.083 4.267 4.350 -0.000 0.000 0.269 226 T C 2.118 177.031 174.700 0.354 0.000 1.054 226 T CA 1.413 63.638 62.100 0.207 0.000 1.135 226 T CB -0.176 68.750 68.868 0.096 0.000 0.869 226 T HN 0.430 nan 8.240 nan 0.000 0.466 227 A N 1.819 124.922 122.820 0.473 0.000 1.940 227 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 227 A C 2.469 180.247 177.584 0.324 0.000 1.176 227 A CA 2.117 54.425 52.037 0.452 0.000 0.631 227 A CB -0.557 18.656 19.000 0.356 0.000 0.814 227 A HN 0.608 nan 8.150 nan 0.000 0.446 228 S N -3.019 112.829 115.700 0.245 0.000 2.502 228 S HA 0.176 4.646 4.470 -0.000 0.000 0.215 228 S C 0.466 175.152 174.600 0.143 0.000 1.009 228 S CA -0.312 57.990 58.200 0.170 0.000 0.908 228 S CB -0.440 62.833 63.200 0.120 0.000 0.801 228 S HN 0.489 nan 8.310 nan 0.000 0.505 229 Y N 3.288 123.614 120.300 0.044 0.000 2.377 229 Y HA 0.470 5.020 4.550 -0.000 0.000 0.330 229 Y C 0.310 176.171 175.900 -0.064 0.000 1.108 229 Y CA -0.588 57.482 58.100 -0.051 0.000 1.308 229 Y CB 0.479 38.862 38.460 -0.128 0.000 1.216 229 Y HN 0.075 nan 8.280 nan 0.000 0.518 230 R N 5.918 126.038 120.500 -0.633 0.000 2.621 230 R HA 0.381 4.721 4.340 -0.000 0.000 0.292 230 R C -1.644 174.329 176.300 -0.545 0.000 0.969 230 R CA -0.715 55.199 56.100 -0.309 0.000 0.887 230 R CB 0.862 31.052 30.300 -0.183 0.000 1.180 230 R HN 0.637 nan 8.270 nan 0.000 0.450 231 F N 3.383 123.351 119.950 0.030 0.000 2.418 231 F HA 0.134 4.661 4.527 -0.000 0.000 0.341 231 F C 1.493 177.278 175.800 -0.025 0.000 1.120 231 F CA -0.090 57.950 58.000 0.067 0.000 1.232 231 F CB 0.776 39.889 39.000 0.190 0.000 1.175 231 F HN 0.507 nan 8.300 nan 0.000 0.569 232 L N 0.999 122.328 121.223 0.176 0.000 2.156 232 L HA 0.007 4.346 4.340 -0.000 0.000 0.208 232 L C 1.087 178.010 176.870 0.087 0.000 1.095 232 L CA 0.957 55.838 54.840 0.069 0.000 0.770 232 L CB -0.154 41.935 42.059 0.050 0.000 0.914 232 L HN 0.476 nan 8.230 nan 0.000 0.439 233 R N -0.276 120.307 120.500 0.138 0.000 2.664 233 R HA 0.269 4.608 4.340 -0.000 0.000 0.286 233 R C -0.546 175.825 176.300 0.119 0.000 0.967 233 R CA -0.730 55.426 56.100 0.093 0.000 0.933 233 R CB 1.095 31.428 30.300 0.055 0.000 1.146 233 R HN -0.043 nan 8.270 nan 0.000 0.468 234 N N 2.224 120.989 118.700 0.107 0.000 2.467 234 N HA 0.213 4.953 4.740 -0.000 0.000 0.262 234 N C -0.134 175.407 175.510 0.051 0.000 1.234 234 N CA -0.241 52.886 53.050 0.129 0.000 0.952 234 N CB 0.621 39.196 38.487 0.146 0.000 1.158 234 N HN 0.420 nan 8.380 nan 0.000 0.463 235 L N 0.662 121.906 121.223 0.035 0.000 2.482 235 L HA 0.240 4.580 4.340 -0.000 0.000 0.242 235 L C 0.962 177.846 176.870 0.023 0.000 1.210 235 L CA -0.231 54.613 54.840 0.007 0.000 0.819 235 L CB 0.311 42.372 42.059 0.003 0.000 1.203 235 L HN 0.453 nan 8.230 nan 0.000 0.495 236 E N 0.000 120.206 120.200 0.010 0.000 2.725 236 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 236 E CA 0.000 56.406 56.400 0.010 0.000 0.976 236 E CB 0.000 29.703 29.700 0.005 0.000 0.812 236 E HN 0.000 nan 8.360 nan 0.000 0.440