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 3pgv_1_D DATA FIRST_RESID 2 DATA SEQUENCE YQVVASDLDG TLLSPDHFLT PYAKETLKLL TARGINFVFA TGRHYIDVGQ DATA SEQUENCE IRDNLGIRSY XITSNGARVH DSDGQQIFAH NLDRDIAADL FEIVRNDPKI DATA SEQUENCE VTNVYREDEW YXNRHRPXXX XXXXXXVFNY KLYEPGELDP QGISKVFFTC DATA SEQUENCE EDHEHLLPLE QAXNARWGDR VNVSFSTLTC LEVXAGGVSK GHALEAVAKX DATA SEQUENCE LGYTLSDCIA FGDGXNDAEX LSXAGKGCIX ANAHQRLKDL HPELEVIGSN DATA SEQUENCE ADDAVPRYLR KLYLD 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 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.891 175.900 -0.015 0.000 1.272 2 Y CA 0.000 58.101 58.100 0.001 0.000 1.940 2 Y CB 0.000 38.478 38.460 0.031 0.000 1.050 3 Q N 1.007 120.741 119.800 -0.111 0.000 2.378 3 Q HA 0.138 4.479 4.340 0.000 0.000 0.205 3 Q C -0.031 175.727 176.000 -0.404 0.000 0.954 3 Q CA 0.619 56.214 55.803 -0.347 0.000 0.901 3 Q CB 0.648 28.907 28.738 -0.799 0.000 0.981 3 Q HN 0.363 nan 8.270 nan 0.000 0.483 4 V N 1.056 120.787 119.914 -0.305 0.000 2.448 4 V HA 0.313 4.433 4.120 0.000 0.000 0.295 4 V C -0.280 175.681 176.094 -0.221 0.000 1.025 4 V CA -0.704 61.432 62.300 -0.272 0.000 0.859 4 V CB 2.128 33.836 31.823 -0.191 0.000 0.988 4 V HN -0.258 nan 8.190 nan 0.000 0.431 5 V N 4.319 124.006 119.914 -0.379 0.000 2.347 5 V HA 0.761 4.881 4.120 0.000 0.000 0.280 5 V C 0.423 176.417 176.094 -0.167 0.000 1.021 5 V CA -0.375 61.761 62.300 -0.272 0.000 0.847 5 V CB 1.517 33.045 31.823 -0.492 0.000 0.990 5 V HN 0.982 nan 8.190 nan 0.000 0.444 6 A N 3.937 126.740 122.820 -0.029 0.000 2.304 6 A HA 0.857 5.177 4.320 0.000 0.000 0.323 6 A C -0.167 177.513 177.584 0.160 0.000 1.195 6 A CA -0.448 51.585 52.037 -0.006 0.000 0.826 6 A CB 1.569 20.549 19.000 -0.034 0.000 1.184 6 A HN 0.743 nan 8.150 nan 0.000 0.496 7 S N 1.217 117.021 115.700 0.174 0.000 2.575 7 S HA 0.458 4.928 4.470 0.000 0.000 0.278 7 S C -0.937 173.830 174.600 0.278 0.000 1.139 7 S CA -0.634 57.747 58.200 0.300 0.000 0.954 7 S CB 1.215 64.629 63.200 0.357 0.000 1.054 7 S HN 0.892 nan 8.310 nan 0.000 0.483 8 D N 2.617 123.146 120.400 0.215 0.000 2.361 8 D HA 0.245 4.885 4.640 0.000 0.000 0.239 8 D C 1.004 177.403 176.300 0.165 0.000 1.200 8 D CA 0.073 54.175 54.000 0.171 0.000 0.915 8 D CB 0.548 41.426 40.800 0.130 0.000 1.170 8 D HN 0.482 nan 8.370 nan 0.000 0.444 9 L N 0.286 121.580 121.223 0.119 0.000 2.471 9 L HA 0.186 4.527 4.340 0.000 0.000 0.186 9 L C 0.534 177.433 176.870 0.048 0.000 1.191 9 L CA -0.126 54.755 54.840 0.069 0.000 0.835 9 L CB -0.260 41.819 42.059 0.032 0.000 1.092 9 L HN 0.366 nan 8.230 nan 0.000 0.495 10 D N 1.227 121.664 120.400 0.062 0.000 2.434 10 D HA 0.157 4.798 4.640 0.000 0.000 0.252 10 D C 0.919 177.240 176.300 0.034 0.000 1.185 10 D CA 1.277 55.318 54.000 0.069 0.000 0.886 10 D CB 1.095 41.974 40.800 0.132 0.000 1.148 10 D HN 0.559 nan 8.370 nan 0.000 0.483 11 G N 2.360 111.142 108.800 -0.029 0.000 2.179 11 G HA2 -0.313 3.647 3.960 0.000 0.000 0.260 11 G HA3 -0.313 3.647 3.960 0.000 0.000 0.260 11 G C 0.902 175.798 174.900 -0.007 0.000 0.977 11 G CA 0.885 45.964 45.100 -0.034 0.000 0.641 11 G HN 0.557 nan 8.290 nan 0.000 0.533 12 T N -0.763 113.799 114.554 0.014 0.000 3.463 12 T HA 0.337 4.687 4.350 0.000 0.000 0.203 12 T C 1.847 176.552 174.700 0.009 0.000 0.955 12 T CA 0.761 62.883 62.100 0.037 0.000 1.230 12 T CB -0.336 68.586 68.868 0.090 0.000 1.392 12 T HN 0.354 nan 8.240 nan 0.000 0.361 13 L N 1.137 122.373 121.223 0.022 0.000 2.131 13 L HA 0.395 4.735 4.340 0.000 0.000 0.206 13 L C 0.404 177.262 176.870 -0.020 0.000 1.087 13 L CA 1.236 56.075 54.840 -0.002 0.000 0.767 13 L CB -0.728 41.349 42.059 0.032 0.000 0.917 13 L HN 0.219 nan 8.230 nan 0.000 0.441 14 L N 0.358 121.567 121.223 -0.024 0.000 2.439 14 L HA 0.176 4.517 4.340 0.000 0.000 0.269 14 L C 1.041 177.877 176.870 -0.058 0.000 1.179 14 L CA -0.155 54.664 54.840 -0.034 0.000 0.828 14 L CB 0.493 42.533 42.059 -0.031 0.000 1.106 14 L HN 0.283 nan 8.230 nan 0.000 0.467 15 S N 1.876 117.550 115.700 -0.042 0.000 2.596 15 S HA 0.159 4.630 4.470 0.000 0.000 0.260 15 S C -1.823 172.676 174.600 -0.169 0.000 1.336 15 S CA -1.023 57.144 58.200 -0.056 0.000 0.993 15 S CB 0.462 63.678 63.200 0.027 0.000 0.923 15 S HN 0.458 nan 8.310 nan 0.000 0.567 16 P HA -0.012 nan 4.420 nan 0.000 0.223 16 P C 0.188 177.291 177.300 -0.328 0.000 1.144 16 P CA 1.040 64.004 63.100 -0.226 0.000 0.783 16 P CB -0.057 31.568 31.700 -0.125 0.000 0.771 17 D N -1.922 118.328 120.400 -0.250 0.000 2.358 17 D HA 0.013 4.653 4.640 0.000 0.000 0.224 17 D C 0.099 176.016 176.300 -0.639 0.000 1.123 17 D CA 0.029 53.842 54.000 -0.312 0.000 0.833 17 D CB -0.406 40.351 40.800 -0.072 0.000 0.946 17 D HN 0.302 nan 8.370 nan 0.000 0.505 18 H N -0.893 117.912 119.070 -0.442 0.000 2.936 18 H HA -0.191 4.365 4.556 0.000 0.000 0.276 18 H C -0.492 174.566 175.328 -0.449 0.000 1.216 18 H CA 0.590 56.387 56.048 -0.419 0.000 1.132 18 H CB -2.120 27.406 29.762 -0.394 0.000 1.303 18 H HN 0.164 nan 8.280 nan 0.000 0.370 19 F N -0.046 119.924 119.950 0.033 0.000 2.507 19 F HA 0.436 4.963 4.527 0.000 0.000 0.327 19 F C 0.464 176.243 175.800 -0.035 0.000 1.068 19 F CA -1.273 56.724 58.000 -0.004 0.000 0.965 19 F CB 1.038 40.034 39.000 -0.006 0.000 1.192 19 F HN -0.079 nan 8.300 nan 0.000 0.476 20 L N 2.632 123.950 121.223 0.159 0.000 2.268 20 L HA 0.379 4.720 4.340 0.000 0.000 0.289 20 L C 0.450 177.344 176.870 0.039 0.000 1.064 20 L CA -0.246 54.614 54.840 0.034 0.000 0.824 20 L CB 0.043 42.069 42.059 -0.056 0.000 1.202 20 L HN 0.765 nan 8.230 nan 0.000 0.433 21 T N 2.769 117.354 114.554 0.051 0.000 2.900 21 T HA 0.231 4.581 4.350 0.000 0.000 0.307 21 T C -1.742 172.977 174.700 0.031 0.000 1.065 21 T CA -1.144 60.987 62.100 0.051 0.000 1.105 21 T CB 0.618 69.535 68.868 0.082 0.000 0.979 21 T HN 0.495 nan 8.240 nan 0.000 0.544 22 P HA -0.093 nan 4.420 nan 0.000 0.218 22 P C 1.091 178.406 177.300 0.024 0.000 1.148 22 P CA 0.850 63.952 63.100 0.004 0.000 0.822 22 P CB -0.185 31.517 31.700 0.002 0.000 0.784 23 Y N 0.776 121.056 120.300 -0.033 0.000 2.145 23 Y HA -0.184 4.366 4.550 0.000 0.000 0.286 23 Y C 2.398 178.278 175.900 -0.033 0.000 1.145 23 Y CA 1.853 59.938 58.100 -0.025 0.000 1.148 23 Y CB -0.911 37.540 38.460 -0.015 0.000 0.981 23 Y HN -0.106 nan 8.280 nan 0.000 0.507 24 A N 0.320 123.207 122.820 0.112 0.000 1.877 24 A HA -0.212 4.108 4.320 0.000 0.000 0.216 24 A C 2.286 179.799 177.584 -0.118 0.000 1.186 24 A CA 1.904 53.943 52.037 0.003 0.000 0.620 24 A CB -0.787 18.228 19.000 0.025 0.000 0.822 24 A HN 0.515 nan 8.150 nan 0.000 0.443 25 K N -0.552 119.784 120.400 -0.107 0.000 2.063 25 K HA -0.235 4.086 4.320 0.000 0.000 0.208 25 K C 2.021 178.527 176.600 -0.157 0.000 1.048 25 K CA 1.806 58.009 56.287 -0.139 0.000 0.928 25 K CB -0.104 32.332 32.500 -0.106 0.000 0.713 25 K HN 0.405 nan 8.250 nan 0.000 0.442 26 E N -0.004 120.099 120.200 -0.162 0.000 2.106 26 E HA -0.110 4.240 4.350 0.000 0.000 0.192 26 E C 1.551 178.028 176.600 -0.205 0.000 0.984 26 E CA 1.824 58.119 56.400 -0.175 0.000 0.806 26 E CB -0.203 29.386 29.700 -0.185 0.000 0.750 26 E HN 0.288 nan 8.360 nan 0.000 0.458 27 T N 0.981 115.375 114.554 -0.267 0.000 2.746 27 T HA -0.091 4.259 4.350 0.000 0.000 0.267 27 T C 1.809 176.422 174.700 -0.145 0.000 1.039 27 T CA 1.235 63.211 62.100 -0.206 0.000 1.142 27 T CB -0.212 68.535 68.868 -0.202 0.000 0.866 27 T HN 0.143 nan 8.240 nan 0.000 0.444 28 L N 0.651 121.722 121.223 -0.252 0.000 2.083 28 L HA -0.143 4.197 4.340 0.000 0.000 0.209 28 L C 2.939 179.672 176.870 -0.228 0.000 1.083 28 L CA 1.156 55.722 54.840 -0.455 0.000 0.752 28 L CB -0.593 41.170 42.059 -0.493 0.000 0.899 28 L HN 0.144 nan 8.230 nan 0.000 0.433 29 K N 0.149 120.463 120.400 -0.144 0.000 2.062 29 K HA -0.023 4.297 4.320 0.000 0.000 0.205 29 K C 2.020 178.600 176.600 -0.034 0.000 1.051 29 K CA 0.899 57.141 56.287 -0.075 0.000 0.941 29 K CB -0.564 31.890 32.500 -0.076 0.000 0.719 29 K HN 0.285 nan 8.250 nan 0.000 0.440 30 L N 0.002 121.199 121.223 -0.044 0.000 2.083 30 L HA -0.115 4.226 4.340 0.000 0.000 0.209 30 L C 2.252 179.132 176.870 0.016 0.000 1.083 30 L CA 1.003 55.833 54.840 -0.018 0.000 0.752 30 L CB -0.388 41.650 42.059 -0.035 0.000 0.899 30 L HN 0.147 nan 8.230 nan 0.000 0.433 31 L N -1.143 120.107 121.223 0.046 0.000 2.179 31 L HA -0.089 4.252 4.340 0.000 0.000 0.208 31 L C 2.530 179.460 176.870 0.101 0.000 1.096 31 L CA 1.597 56.467 54.840 0.050 0.000 0.779 31 L CB -0.957 41.153 42.059 0.084 0.000 0.922 31 L HN 0.119 nan 8.230 nan 0.000 0.443 32 T N -0.445 114.211 114.554 0.171 0.000 2.746 32 T HA -0.169 4.181 4.350 0.000 0.000 0.267 32 T C 1.938 176.679 174.700 0.067 0.000 1.039 32 T CA 1.290 63.475 62.100 0.141 0.000 1.142 32 T CB -0.259 68.676 68.868 0.112 0.000 0.866 32 T HN 0.395 nan 8.240 nan 0.000 0.444 33 A N 1.171 124.016 122.820 0.042 0.000 2.070 33 A HA -0.026 4.294 4.320 0.000 0.000 0.220 33 A C 2.137 179.740 177.584 0.030 0.000 1.159 33 A CA 1.107 53.160 52.037 0.028 0.000 0.656 33 A CB -0.310 18.699 19.000 0.016 0.000 0.800 33 A HN 0.387 nan 8.150 nan 0.000 0.453 34 R N -1.595 118.924 120.500 0.032 0.000 2.427 34 R HA 0.286 4.626 4.340 0.000 0.000 0.262 34 R C 1.092 177.410 176.300 0.030 0.000 0.943 34 R CA 0.540 56.660 56.100 0.033 0.000 1.081 34 R CB 0.115 30.440 30.300 0.041 0.000 1.166 34 R HN 0.606 nan 8.270 nan 0.000 0.534 35 G N 0.770 109.589 108.800 0.031 0.000 2.157 35 G HA2 -0.223 3.737 3.960 0.000 0.000 0.248 35 G HA3 -0.223 3.737 3.960 0.000 0.000 0.248 35 G C 0.153 175.056 174.900 0.004 0.000 0.979 35 G CA -0.372 44.749 45.100 0.035 0.000 0.650 35 G HN 0.134 nan 8.290 nan 0.000 0.529 36 I N 1.407 121.947 120.570 -0.050 0.000 2.529 36 I HA 0.233 4.403 4.170 0.000 0.000 0.284 36 I C 0.379 176.397 176.117 -0.164 0.000 1.082 36 I CA -0.682 60.502 61.300 -0.194 0.000 1.406 36 I CB 0.456 38.199 38.000 -0.429 0.000 1.405 36 I HN 0.087 nan 8.210 nan 0.000 0.548 37 N N 5.670 124.223 118.700 -0.244 0.000 2.473 37 N HA 0.446 5.187 4.740 0.000 0.000 0.291 37 N C -1.105 174.197 175.510 -0.347 0.000 1.083 37 N CA -0.268 52.706 53.050 -0.126 0.000 0.951 37 N CB 1.788 40.265 38.487 -0.016 0.000 1.164 37 N HN 0.258 nan 8.380 nan 0.000 0.480 38 F N 0.490 120.373 119.950 -0.111 0.000 2.495 38 F HA 0.425 4.953 4.527 0.000 0.000 0.327 38 F C 0.081 175.633 175.800 -0.413 0.000 1.103 38 F CA -0.799 57.014 58.000 -0.311 0.000 0.949 38 F CB 1.702 40.495 39.000 -0.344 0.000 1.142 38 F HN -0.006 nan 8.300 nan 0.000 0.457 39 V N 4.128 123.811 119.914 -0.385 0.000 2.483 39 V HA 0.399 4.519 4.120 0.000 0.000 0.297 39 V C -0.937 174.878 176.094 -0.464 0.000 1.027 39 V CA -0.910 61.220 62.300 -0.283 0.000 0.855 39 V CB 1.383 33.160 31.823 -0.077 0.000 0.995 39 V HN 0.430 nan 8.190 nan 0.000 0.424 40 F N 2.952 122.999 119.950 0.161 0.000 2.415 40 F HA 0.799 5.326 4.527 0.000 0.000 0.348 40 F C 0.528 176.388 175.800 0.099 0.000 1.119 40 F CA -0.728 57.344 58.000 0.121 0.000 1.069 40 F CB 1.794 40.846 39.000 0.087 0.000 1.124 40 F HN 0.535 nan 8.300 nan 0.000 0.472 41 A N 2.359 125.319 122.820 0.233 0.000 2.311 41 A HA 0.703 5.023 4.320 0.000 0.000 0.306 41 A C -0.420 177.245 177.584 0.136 0.000 1.189 41 A CA -0.522 51.607 52.037 0.153 0.000 0.791 41 A CB 1.338 20.405 19.000 0.112 0.000 1.172 41 A HN 0.689 nan 8.150 nan 0.000 0.481 42 T N 0.573 115.192 114.554 0.109 0.000 2.883 42 T HA 0.569 4.920 4.350 0.000 0.000 0.296 42 T C 1.137 175.871 174.700 0.057 0.000 1.117 42 T CA 0.379 62.525 62.100 0.077 0.000 1.006 42 T CB 1.504 70.406 68.868 0.056 0.000 1.191 42 T HN 0.955 nan 8.240 nan 0.000 0.508 43 G N 1.386 110.206 108.800 0.032 0.000 2.623 43 G HA2 0.112 4.072 3.960 0.000 0.000 0.214 43 G HA3 0.112 4.072 3.960 0.000 0.000 0.214 43 G C 0.694 175.598 174.900 0.007 0.000 1.138 43 G CA -0.050 45.052 45.100 0.004 0.000 0.794 43 G HN 0.657 nan 8.290 nan 0.000 0.535 44 R N 0.077 120.578 120.500 0.001 0.000 2.784 44 R HA 0.102 4.442 4.340 0.000 0.000 0.266 44 R C 0.098 176.404 176.300 0.010 0.000 1.044 44 R CA -0.441 55.655 56.100 -0.006 0.000 1.151 44 R CB 0.253 30.507 30.300 -0.076 0.000 1.037 44 R HN 0.257 nan 8.270 nan 0.000 0.478 45 H N 1.095 120.016 119.070 -0.249 0.000 2.615 45 H HA -0.085 4.471 4.556 0.000 0.000 0.363 45 H C 0.577 175.677 175.328 -0.380 0.000 1.148 45 H CA 0.209 55.991 56.048 -0.444 0.000 1.401 45 H CB 0.634 29.751 29.762 -1.075 0.000 1.461 45 H HN 0.576 nan 8.280 nan 0.000 0.588 46 Y N 3.906 123.971 120.300 -0.391 0.000 2.151 46 Y HA -0.241 4.309 4.550 0.000 0.000 0.284 46 Y C 2.311 178.071 175.900 -0.232 0.000 1.166 46 Y CA 2.039 59.953 58.100 -0.311 0.000 1.163 46 Y CB -0.304 37.867 38.460 -0.482 0.000 0.974 46 Y HN 0.643 nan 8.280 nan 0.000 0.511 47 I N -0.237 120.271 120.570 -0.103 0.000 2.264 47 I HA -0.306 3.864 4.170 0.000 0.000 0.248 47 I C 1.926 177.752 176.117 -0.484 0.000 1.111 47 I CA 1.949 63.046 61.300 -0.338 0.000 1.382 47 I CB -0.412 37.362 38.000 -0.377 0.000 1.060 47 I HN 0.171 nan 8.210 nan 0.000 0.418 48 D N 0.129 120.139 120.400 -0.651 0.000 2.312 48 D HA -0.093 4.547 4.640 0.000 0.000 0.211 48 D C 1.831 177.942 176.300 -0.316 0.000 0.964 48 D CA 0.677 54.374 54.000 -0.505 0.000 0.877 48 D CB 0.251 40.705 40.800 -0.577 0.000 0.924 48 D HN 0.272 nan 8.370 nan 0.000 0.515 49 V N -3.048 116.661 119.914 -0.341 0.000 3.633 49 V HA 0.406 4.526 4.120 0.000 0.000 0.283 49 V C 1.991 177.891 176.094 -0.323 0.000 1.305 49 V CA 0.493 62.622 62.300 -0.286 0.000 1.153 49 V CB -0.180 31.498 31.823 -0.240 0.000 0.950 49 V HN 0.078 nan 8.190 nan 0.000 0.432 50 G N 0.610 109.198 108.800 -0.354 0.000 2.529 50 G HA2 -0.369 3.592 3.960 0.000 0.000 0.219 50 G HA3 -0.369 3.592 3.960 0.000 0.000 0.219 50 G C 1.410 176.187 174.900 -0.205 0.000 1.177 50 G CA 1.382 46.295 45.100 -0.311 0.000 0.773 50 G HN 0.571 nan 8.290 nan 0.000 0.573 51 Q N -0.280 119.430 119.800 -0.151 0.000 2.119 51 Q HA -0.017 4.324 4.340 0.000 0.000 0.201 51 Q C 2.651 178.589 176.000 -0.103 0.000 0.972 51 Q CA 0.871 56.614 55.803 -0.099 0.000 0.847 51 Q CB -0.162 28.543 28.738 -0.055 0.000 0.903 51 Q HN 0.615 nan 8.270 nan 0.000 0.433 52 I N 0.979 121.473 120.570 -0.126 0.000 2.142 52 I HA -0.335 3.835 4.170 0.000 0.000 0.240 52 I C 2.535 178.543 176.117 -0.181 0.000 1.078 52 I CA 1.650 62.864 61.300 -0.143 0.000 1.343 52 I CB -0.380 37.526 38.000 -0.156 0.000 1.046 52 I HN 0.245 nan 8.210 nan 0.000 0.405 53 R N 0.548 120.932 120.500 -0.193 0.000 2.115 53 R HA -0.131 4.209 4.340 0.000 0.000 0.230 53 R C 1.240 177.461 176.300 -0.131 0.000 1.111 53 R CA 1.517 57.515 56.100 -0.169 0.000 0.976 53 R CB -0.727 29.474 30.300 -0.165 0.000 0.870 53 R HN 0.285 nan 8.270 nan 0.000 0.445 54 D N 0.712 121.036 120.400 -0.126 0.000 2.310 54 D HA -0.056 4.585 4.640 0.000 0.000 0.212 54 D C 0.734 176.981 176.300 -0.088 0.000 0.965 54 D CA 0.740 54.683 54.000 -0.095 0.000 0.879 54 D CB -0.069 40.679 40.800 -0.087 0.000 0.921 54 D HN 0.311 nan 8.370 nan 0.000 0.510 55 N N -0.202 118.436 118.700 -0.104 0.000 2.205 55 N HA 0.122 4.863 4.740 0.000 0.000 0.201 55 N C 1.754 177.188 175.510 -0.128 0.000 1.128 55 N CA -0.094 52.896 53.050 -0.100 0.000 0.867 55 N CB 0.845 39.282 38.487 -0.084 0.000 0.996 55 N HN 0.197 nan 8.380 nan 0.000 0.503 56 L N 0.188 121.316 121.223 -0.157 0.000 2.083 56 L HA -0.082 4.258 4.340 0.000 0.000 0.209 56 L C 1.692 178.475 176.870 -0.144 0.000 1.083 56 L CA 1.500 56.221 54.840 -0.198 0.000 0.752 56 L CB -0.463 41.468 42.059 -0.213 0.000 0.899 56 L HN 0.283 nan 8.230 nan 0.000 0.433 57 G N 0.454 109.195 108.800 -0.099 0.000 2.205 57 G HA2 -0.307 3.654 3.960 0.000 0.000 0.261 57 G HA3 -0.307 3.654 3.960 0.000 0.000 0.261 57 G C 0.301 175.166 174.900 -0.058 0.000 0.980 57 G CA 0.527 45.581 45.100 -0.077 0.000 0.632 57 G HN 0.487 nan 8.290 nan 0.000 0.533 58 I N -3.350 117.192 120.570 -0.047 0.000 2.934 58 I HA 0.828 4.998 4.170 0.000 0.000 0.306 58 I C -0.054 176.081 176.117 0.029 0.000 1.110 58 I CA -1.867 59.429 61.300 -0.007 0.000 1.019 58 I CB 1.558 39.549 38.000 -0.014 0.000 1.227 58 I HN -0.072 nan 8.210 nan 0.000 0.434 59 R N 2.553 123.076 120.500 0.037 0.000 2.265 59 R HA 0.590 4.930 4.340 0.000 0.000 0.314 59 R C -0.580 175.758 176.300 0.063 0.000 1.053 59 R CA -0.240 55.877 56.100 0.028 0.000 0.931 59 R CB 1.277 31.573 30.300 -0.006 0.000 1.024 59 R HN 0.920 nan 8.270 nan 0.000 0.457 60 S N 1.737 117.480 115.700 0.072 0.000 2.579 60 S HA 0.389 4.860 4.470 0.000 0.000 0.272 60 S C -0.952 173.680 174.600 0.054 0.000 1.141 60 S CA -0.999 57.270 58.200 0.114 0.000 0.843 60 S CB 0.778 64.152 63.200 0.291 0.000 1.122 60 S HN 0.399 nan 8.310 nan 0.000 0.468 64 T N -0.082 114.518 114.554 0.078 0.000 2.910 64 T HA 0.583 4.934 4.350 0.000 0.000 0.287 64 T C 0.449 175.183 174.700 0.057 0.000 1.050 64 T CA -0.556 61.584 62.100 0.067 0.000 1.011 64 T CB 1.839 70.746 68.868 0.066 0.000 1.195 64 T HN 0.535 nan 8.240 nan 0.000 0.540 65 S N 1.901 117.642 115.700 0.068 0.000 3.549 65 S HA -0.192 4.278 4.470 0.000 0.000 0.366 65 S C 0.467 175.124 174.600 0.095 0.000 1.012 65 S CA 0.714 58.983 58.200 0.115 0.000 1.141 65 S CB -2.043 61.247 63.200 0.149 0.000 0.910 65 S HN 0.938 nan 8.310 nan 0.000 0.471 66 N N -1.122 117.626 118.700 0.080 0.000 2.735 66 N HA -0.255 4.486 4.740 0.000 0.000 0.248 66 N C 0.839 176.420 175.510 0.118 0.000 1.083 66 N CA 1.742 54.844 53.050 0.088 0.000 0.703 66 N CB -1.629 36.901 38.487 0.071 0.000 1.005 66 N HN 1.479 nan 8.380 nan 0.000 0.550 67 G N -1.911 106.968 108.800 0.131 0.000 2.195 67 G HA2 -0.234 3.726 3.960 0.000 0.000 0.224 67 G HA3 -0.234 3.726 3.960 0.000 0.000 0.224 67 G C 0.958 176.014 174.900 0.259 0.000 0.990 67 G CA 0.788 46.004 45.100 0.193 0.000 0.639 67 G HN 0.941 nan 8.290 nan 0.000 0.514 68 A N -0.489 122.442 122.820 0.185 0.000 2.066 68 A HA 0.391 4.711 4.320 0.000 0.000 0.218 68 A C 1.443 179.119 177.584 0.155 0.000 1.157 68 A CA 1.350 53.505 52.037 0.196 0.000 0.670 68 A CB -0.004 19.083 19.000 0.145 0.000 0.804 68 A HN 0.337 nan 8.150 nan 0.000 0.453 69 R N -1.351 119.166 120.500 0.028 0.000 2.744 69 R HA 0.642 4.983 4.340 0.000 0.000 0.279 69 R C -1.812 174.235 176.300 -0.421 0.000 0.977 69 R CA -0.474 55.506 56.100 -0.200 0.000 0.906 69 R CB 1.867 32.102 30.300 -0.108 0.000 1.197 69 R HN -0.033 nan 8.270 nan 0.000 0.463 70 V N 2.839 122.247 119.914 -0.843 0.000 2.577 70 V HA 0.368 4.488 4.120 0.000 0.000 0.303 70 V C -1.074 174.692 176.094 -0.547 0.000 1.042 70 V CA -0.793 61.098 62.300 -0.681 0.000 0.872 70 V CB 2.039 33.242 31.823 -1.034 0.000 0.998 70 V HN 0.709 nan 8.190 nan 0.000 0.423 71 H N 1.775 120.673 119.070 -0.286 0.000 2.569 71 H HA 0.588 5.144 4.556 0.000 0.000 0.357 71 H C -0.485 174.822 175.328 -0.035 0.000 1.153 71 H CA -0.770 55.117 56.048 -0.268 0.000 1.193 71 H CB 1.473 30.865 29.762 -0.615 0.000 1.602 71 H HN 0.825 nan 8.280 nan 0.000 0.523 72 D N -0.343 120.081 120.400 0.040 0.000 2.433 72 D HA 0.019 4.659 4.640 0.000 0.000 0.255 72 D C 1.052 177.292 176.300 -0.100 0.000 1.226 72 D CA -0.365 53.542 54.000 -0.155 0.000 1.015 72 D CB 0.377 41.071 40.800 -0.177 0.000 1.091 72 D HN 0.464 nan 8.370 nan 0.000 0.527 73 S N -1.378 114.204 115.700 -0.197 0.000 2.507 73 S HA -0.142 4.329 4.470 0.000 0.000 0.235 73 S C 0.683 175.274 174.600 -0.015 0.000 0.988 73 S CA 0.606 58.763 58.200 -0.072 0.000 0.944 73 S CB -0.299 62.843 63.200 -0.095 0.000 0.762 73 S HN 0.472 nan 8.310 nan 0.000 0.526 74 D N 0.961 121.350 120.400 -0.018 0.000 2.349 74 D HA 0.256 4.896 4.640 0.000 0.000 0.214 74 D C 1.418 177.750 176.300 0.053 0.000 1.063 74 D CA 0.723 54.730 54.000 0.010 0.000 0.847 74 D CB 0.304 41.101 40.800 -0.005 0.000 0.933 74 D HN 0.591 nan 8.370 nan 0.000 0.513 75 G N 1.177 110.034 108.800 0.096 0.000 2.157 75 G HA2 -0.241 3.720 3.960 0.000 0.000 0.248 75 G HA3 -0.241 3.720 3.960 0.000 0.000 0.248 75 G C 0.232 175.218 174.900 0.144 0.000 0.979 75 G CA -0.325 44.873 45.100 0.163 0.000 0.650 75 G HN 0.190 nan 8.290 nan 0.000 0.529 76 Q N 0.390 120.225 119.800 0.058 0.000 2.296 76 Q HA 0.254 4.594 4.340 0.000 0.000 0.262 76 Q C 0.420 176.317 176.000 -0.171 0.000 0.981 76 Q CA -0.089 55.704 55.803 -0.016 0.000 0.905 76 Q CB 1.206 29.929 28.738 -0.025 0.000 1.186 76 Q HN 0.655 nan 8.270 nan 0.000 0.399 77 Q N 3.618 123.206 119.800 -0.354 0.000 2.307 77 Q HA 0.030 4.370 4.340 0.000 0.000 0.261 77 Q C 0.584 176.333 176.000 -0.418 0.000 1.051 77 Q CA -0.276 55.053 55.803 -0.790 0.000 0.911 77 Q CB 0.504 28.836 28.738 -0.676 0.000 1.227 77 Q HN 0.560 nan 8.270 nan 0.000 0.418 78 I N 4.791 125.112 120.570 -0.414 0.000 2.233 78 I HA -0.067 4.103 4.170 0.000 0.000 0.243 78 I C 0.797 176.848 176.117 -0.109 0.000 1.093 78 I CA 1.226 62.404 61.300 -0.203 0.000 1.380 78 I CB -0.925 36.988 38.000 -0.145 0.000 1.067 78 I HN 0.545 nan 8.210 nan 0.000 0.413 79 F N -0.698 119.092 119.950 -0.267 0.000 2.645 79 F HA 0.806 5.333 4.527 0.000 0.000 0.310 79 F C -0.917 174.662 175.800 -0.368 0.000 1.102 79 F CA -2.009 55.804 58.000 -0.311 0.000 0.952 79 F CB 1.311 40.061 39.000 -0.416 0.000 1.326 79 F HN -0.176 nan 8.300 nan 0.000 0.456 80 A N 1.185 124.037 122.820 0.055 0.000 2.457 80 A HA 0.562 4.882 4.320 0.000 0.000 0.283 80 A C -1.873 175.797 177.584 0.144 0.000 1.166 80 A CA -0.463 51.603 52.037 0.048 0.000 0.740 80 A CB -0.174 18.840 19.000 0.023 0.000 1.181 80 A HN 0.959 nan 8.150 nan 0.000 0.446 81 H N 2.843 122.021 119.070 0.180 0.000 2.724 81 H HA 0.263 4.819 4.556 0.000 0.000 0.278 81 H C -0.202 175.149 175.328 0.037 0.000 1.159 81 H CA -0.782 55.295 56.048 0.047 0.000 1.254 81 H CB 0.732 30.469 29.762 -0.041 0.000 1.412 81 H HN 0.611 nan 8.280 nan 0.000 0.488 82 N N 2.311 121.093 118.700 0.136 0.000 2.458 82 N HA 0.218 4.958 4.740 0.000 0.000 0.271 82 N C 0.005 175.523 175.510 0.013 0.000 1.210 82 N CA -0.687 52.409 53.050 0.076 0.000 0.978 82 N CB 1.556 40.084 38.487 0.068 0.000 1.206 82 N HN 0.357 nan 8.380 nan 0.000 0.536 83 L N 1.007 122.219 121.223 -0.019 0.000 2.461 83 L HA 0.040 4.380 4.340 0.000 0.000 0.272 83 L C 0.278 177.076 176.870 -0.119 0.000 1.197 83 L CA -0.208 54.574 54.840 -0.097 0.000 0.836 83 L CB 0.242 42.220 42.059 -0.134 0.000 1.105 83 L HN 0.319 nan 8.230 nan 0.000 0.477 84 D N 1.616 121.921 120.400 -0.159 0.000 2.472 84 D HA -0.033 4.607 4.640 0.000 0.000 0.237 84 D C 1.011 177.211 176.300 -0.166 0.000 1.141 84 D CA 0.130 54.045 54.000 -0.142 0.000 0.875 84 D CB 0.650 41.364 40.800 -0.144 0.000 1.192 84 D HN 0.367 nan 8.370 nan 0.000 0.450 85 R N 1.597 122.024 120.500 -0.122 0.000 2.096 85 R HA -0.186 4.154 4.340 0.000 0.000 0.240 85 R C 1.429 177.629 176.300 -0.167 0.000 1.139 85 R CA 1.860 57.882 56.100 -0.131 0.000 0.952 85 R CB -0.014 30.240 30.300 -0.076 0.000 0.854 85 R HN 0.614 nan 8.270 nan 0.000 0.436 86 D N 0.123 120.452 120.400 -0.118 0.000 2.144 86 D HA -0.195 4.445 4.640 0.000 0.000 0.199 86 D C 1.986 178.215 176.300 -0.119 0.000 0.984 86 D CA 1.290 55.241 54.000 -0.081 0.000 0.834 86 D CB -0.449 40.346 40.800 -0.009 0.000 0.955 86 D HN 0.409 nan 8.370 nan 0.000 0.465 87 I N 1.292 121.713 120.570 -0.248 0.000 2.202 87 I HA -0.185 3.985 4.170 0.000 0.000 0.242 87 I C 2.876 178.715 176.117 -0.463 0.000 1.091 87 I CA 1.074 62.074 61.300 -0.501 0.000 1.368 87 I CB -0.386 37.098 38.000 -0.860 0.000 1.058 87 I HN 0.013 nan 8.210 nan 0.000 0.410 88 A N 1.002 123.545 122.820 -0.462 0.000 1.883 88 A HA -0.207 4.113 4.320 0.000 0.000 0.217 88 A C 2.564 179.472 177.584 -1.128 0.000 1.186 88 A CA 2.037 53.670 52.037 -0.673 0.000 0.624 88 A CB -0.912 17.748 19.000 -0.567 0.000 0.822 88 A HN 0.438 nan 8.150 nan 0.000 0.444 89 A N -0.108 122.259 122.820 -0.755 0.000 1.908 89 A HA -0.213 4.108 4.320 0.000 0.000 0.218 89 A C 1.794 179.246 177.584 -0.219 0.000 1.181 89 A CA 1.933 53.654 52.037 -0.528 0.000 0.627 89 A CB -0.553 18.322 19.000 -0.208 0.000 0.818 89 A HN 0.513 nan 8.150 nan 0.000 0.445 90 D N -0.083 120.264 120.400 -0.088 0.000 2.123 90 D HA -0.056 4.584 4.640 0.000 0.000 0.200 90 D C 1.975 178.387 176.300 0.185 0.000 0.976 90 D CA 0.881 54.953 54.000 0.120 0.000 0.831 90 D CB -0.315 40.671 40.800 0.309 0.000 0.974 90 D HN 0.443 nan 8.370 nan 0.000 0.469 91 L N 0.302 121.591 121.223 0.109 0.000 2.131 91 L HA -0.165 4.175 4.340 0.000 0.000 0.210 91 L C 2.367 179.482 176.870 0.408 0.000 1.092 91 L CA 0.598 55.608 54.840 0.282 0.000 0.759 91 L CB -0.362 41.780 42.059 0.139 0.000 0.903 91 L HN -0.044 nan 8.230 nan 0.000 0.435 92 F N 0.413 120.446 119.950 0.137 0.000 2.202 92 F HA -0.193 4.334 4.527 0.000 0.000 0.301 92 F C 2.283 178.245 175.800 0.270 0.000 1.082 92 F CA 1.061 59.157 58.000 0.160 0.000 1.313 92 F CB -0.411 38.616 39.000 0.045 0.000 1.024 92 F HN 0.196 nan 8.300 nan 0.000 0.495 93 E N -1.121 119.314 120.200 0.392 0.000 2.601 93 E HA 0.127 4.477 4.350 0.000 0.000 0.219 93 E C 2.151 178.873 176.600 0.203 0.000 0.964 93 E CA -0.057 56.503 56.400 0.267 0.000 1.050 93 E CB -0.423 29.402 29.700 0.208 0.000 1.068 93 E HN 0.349 nan 8.360 nan 0.000 0.496 94 I N 1.657 122.365 120.570 0.230 0.000 2.185 94 I HA -0.223 3.948 4.170 0.000 0.000 0.246 94 I C 1.287 177.449 176.117 0.075 0.000 1.088 94 I CA 1.495 62.879 61.300 0.141 0.000 1.347 94 I CB 0.413 38.501 38.000 0.147 0.000 1.041 94 I HN -0.044 nan 8.210 nan 0.000 0.415 95 V N -2.236 117.746 119.914 0.114 0.000 2.915 95 V HA 0.318 4.438 4.120 0.000 0.000 0.364 95 V C 1.515 177.670 176.094 0.103 0.000 1.354 95 V CA -0.381 61.963 62.300 0.073 0.000 1.213 95 V CB 0.084 31.916 31.823 0.014 0.000 1.268 95 V HN 0.247 nan 8.190 nan 0.000 0.557 96 R N 2.539 123.099 120.500 0.100 0.000 2.113 96 R HA -0.143 4.197 4.340 0.000 0.000 0.244 96 R C 1.431 177.749 176.300 0.029 0.000 1.142 96 R CA 2.876 59.011 56.100 0.058 0.000 0.953 96 R CB -0.457 29.874 30.300 0.053 0.000 0.860 96 R HN 0.735 nan 8.270 nan 0.000 0.438 97 N N 0.067 118.786 118.700 0.032 0.000 2.276 97 N HA -0.000 4.740 4.740 0.000 0.000 0.212 97 N C -0.973 174.554 175.510 0.029 0.000 1.127 97 N CA -0.114 52.949 53.050 0.021 0.000 0.834 97 N CB 0.384 38.881 38.487 0.017 0.000 1.014 97 N HN 0.154 nan 8.380 nan 0.000 0.491 98 D N 1.467 121.895 120.400 0.046 0.000 2.365 98 D HA 0.077 4.718 4.640 0.000 0.000 0.237 98 D C -1.456 174.870 176.300 0.044 0.000 1.190 98 D CA -2.307 51.731 54.000 0.064 0.000 0.867 98 D CB 1.303 42.171 40.800 0.113 0.000 1.050 98 D HN 0.118 nan 8.370 nan 0.000 0.491 99 P HA -0.074 nan 4.420 nan 0.000 0.226 99 P C 0.684 177.977 177.300 -0.012 0.000 1.153 99 P CA 0.706 63.804 63.100 -0.002 0.000 0.777 99 P CB 0.501 32.193 31.700 -0.013 0.000 0.794 100 K N -0.724 119.654 120.400 -0.036 0.000 2.305 100 K HA 0.150 4.470 4.320 0.000 0.000 0.199 100 K C 0.994 177.617 176.600 0.038 0.000 1.047 100 K CA 0.405 56.651 56.287 -0.068 0.000 0.976 100 K CB 0.122 32.432 32.500 -0.316 0.000 0.765 100 K HN 0.231 nan 8.250 nan 0.000 0.474 101 I N 1.296 121.923 120.570 0.095 0.000 2.441 101 I HA 0.177 4.347 4.170 0.000 0.000 0.295 101 I C -0.533 175.654 176.117 0.117 0.000 0.994 101 I CA -1.110 60.282 61.300 0.153 0.000 1.144 101 I CB 2.107 40.230 38.000 0.206 0.000 1.314 101 I HN -0.311 nan 8.210 nan 0.000 0.445 102 V N 4.388 124.368 119.914 0.110 0.000 2.435 102 V HA 0.306 4.426 4.120 0.000 0.000 0.290 102 V C 0.133 176.255 176.094 0.046 0.000 1.030 102 V CA -0.423 61.900 62.300 0.038 0.000 0.881 102 V CB 1.732 33.543 31.823 -0.020 0.000 0.983 102 V HN 0.733 nan 8.190 nan 0.000 0.445 103 T N 5.448 120.009 114.554 0.011 0.000 2.743 103 T HA 0.368 4.719 4.350 0.000 0.000 0.293 103 T C -0.116 174.461 174.700 -0.206 0.000 0.945 103 T CA -0.413 61.649 62.100 -0.062 0.000 1.030 103 T CB 0.088 69.040 68.868 0.139 0.000 0.912 103 T HN 0.647 nan 8.240 nan 0.000 0.483 104 N N 1.964 120.345 118.700 -0.532 0.000 2.319 104 N HA 0.625 5.365 4.740 0.000 0.000 0.305 104 N C -1.265 173.887 175.510 -0.598 0.000 1.103 104 N CA -0.568 52.074 53.050 -0.679 0.000 0.815 104 N CB 2.559 40.097 38.487 -1.582 0.000 1.288 104 N HN 0.244 nan 8.380 nan 0.000 0.493 105 V N 2.312 122.139 119.914 -0.145 0.000 2.686 105 V HA 0.302 4.422 4.120 0.000 0.000 0.306 105 V C -1.325 175.035 176.094 0.444 0.000 1.065 105 V CA -0.744 61.588 62.300 0.055 0.000 0.894 105 V CB 1.595 33.359 31.823 -0.099 0.000 1.004 105 V HN 0.524 nan 8.190 nan 0.000 0.424 106 Y N 3.819 124.354 120.300 0.393 0.000 2.504 106 Y HA 0.510 5.060 4.550 0.000 0.000 0.339 106 Y C 0.514 176.633 175.900 0.364 0.000 0.974 106 Y CA -1.002 57.373 58.100 0.458 0.000 1.232 106 Y CB 0.924 39.681 38.460 0.496 0.000 1.108 106 Y HN 0.529 nan 8.280 nan 0.000 0.509 107 R N 3.981 124.799 120.500 0.530 0.000 2.239 107 R HA 0.241 4.581 4.340 0.000 0.000 0.332 107 R C 0.105 176.621 176.300 0.359 0.000 0.988 107 R CA -0.006 56.317 56.100 0.372 0.000 0.859 107 R CB 0.299 30.768 30.300 0.283 0.000 1.148 107 R HN 0.765 nan 8.270 nan 0.000 0.482 108 E N 2.104 122.480 120.200 0.294 0.000 3.287 108 E HA -0.309 4.041 4.350 0.000 0.000 0.405 108 E C -0.195 176.648 176.600 0.405 0.000 1.541 108 E CA 1.747 58.305 56.400 0.262 0.000 1.405 108 E CB -0.675 29.146 29.700 0.202 0.000 1.576 108 E HN 0.727 nan 8.360 nan 0.000 0.474 109 D N 2.669 123.278 120.400 0.348 0.000 2.325 109 D HA 0.148 4.788 4.640 0.000 0.000 0.225 109 D C -0.045 176.393 176.300 0.230 0.000 1.096 109 D CA 0.417 54.636 54.000 0.365 0.000 0.844 109 D CB 0.103 41.047 40.800 0.240 0.000 0.925 109 D HN 0.168 nan 8.370 nan 0.000 0.513 110 E N -0.196 120.164 120.200 0.266 0.000 2.244 110 E HA 0.330 4.680 4.350 0.000 0.000 0.266 110 E C -0.970 175.771 176.600 0.234 0.000 0.914 110 E CA -0.989 55.494 56.400 0.138 0.000 0.794 110 E CB 2.072 31.821 29.700 0.082 0.000 1.210 110 E HN -0.016 nan 8.360 nan 0.000 0.414 111 W N 3.711 124.865 121.300 -0.244 0.000 2.417 111 W HA 0.390 5.050 4.660 0.001 0.000 0.315 111 W C -1.772 174.602 176.519 -0.242 0.000 1.045 111 W CA -0.842 56.455 57.345 -0.080 0.000 1.221 111 W CB 0.126 29.337 29.460 -0.415 0.000 1.309 111 W HN 0.495 nan 8.180 nan 0.000 0.453 115 R N -0.474 119.815 120.500 -0.352 0.000 2.692 115 R HA 0.411 4.751 4.340 0.000 0.000 0.269 115 R C -1.294 174.827 176.300 -0.297 0.000 1.030 115 R CA -0.711 55.213 56.100 -0.294 0.000 0.882 115 R CB 0.672 30.874 30.300 -0.164 0.000 1.250 115 R HN -0.056 nan 8.270 nan 0.000 0.465 116 H N 1.865 120.853 119.070 -0.137 0.000 3.001 116 H HA 0.071 4.627 4.556 0.000 0.000 0.334 116 H C 0.199 175.453 175.328 -0.125 0.000 1.034 116 H CA 0.479 56.447 56.048 -0.135 0.000 1.420 116 H CB 0.606 30.349 29.762 -0.032 0.000 1.405 116 H HN 0.223 nan 8.280 nan 0.000 0.593 117 R N 2.857 123.344 120.500 -0.022 0.000 2.679 117 R HA 0.153 4.493 4.340 0.000 0.000 0.269 117 R C -1.490 174.830 176.300 0.034 0.000 1.076 117 R CA -1.202 54.895 56.100 -0.006 0.000 1.160 117 R CB -0.073 30.225 30.300 -0.003 0.000 1.054 117 R HN 0.539 nan 8.270 nan 0.000 0.507 129 F N 3.993 123.958 119.950 0.026 0.000 2.564 129 F HA 0.684 5.211 4.527 0.001 0.000 0.368 129 F C -0.288 175.658 175.800 0.244 0.000 1.127 129 F CA -1.137 56.903 58.000 0.067 0.000 1.170 129 F CB 0.352 39.350 39.000 -0.004 0.000 1.397 129 F HN 0.349 nan 8.300 nan 0.000 0.493 130 N N 2.969 121.659 118.700 -0.016 0.000 2.458 130 N HA 0.299 5.039 4.740 0.000 0.000 0.271 130 N C -0.915 174.387 175.510 -0.345 0.000 1.210 130 N CA -0.184 52.770 53.050 -0.161 0.000 0.978 130 N CB 1.102 39.440 38.487 -0.247 0.000 1.206 130 N HN 0.516 nan 8.380 nan 0.000 0.536 131 Y N -1.804 118.100 120.300 -0.659 0.000 2.567 131 Y HA 0.653 5.204 4.550 0.000 0.000 0.333 131 Y C -0.330 175.191 175.900 -0.631 0.000 1.106 131 Y CA -0.944 56.574 58.100 -0.970 0.000 1.157 131 Y CB 1.129 38.494 38.460 -1.825 0.000 1.277 131 Y HN 0.133 nan 8.280 nan 0.000 0.490 132 K N 2.123 122.254 120.400 -0.448 0.000 2.267 132 K HA 0.565 4.885 4.320 0.000 0.000 0.246 132 K C -1.247 175.334 176.600 -0.031 0.000 0.954 132 K CA -0.844 55.264 56.287 -0.298 0.000 0.824 132 K CB 2.342 34.593 32.500 -0.416 0.000 1.167 132 K HN 0.665 nan 8.250 nan 0.000 0.431 133 L N 2.476 123.706 121.223 0.012 0.000 2.399 133 L HA 0.432 4.772 4.340 0.000 0.000 0.266 133 L C -0.610 176.353 176.870 0.155 0.000 1.114 133 L CA -0.783 54.059 54.840 0.002 0.000 0.804 133 L CB 0.333 42.304 42.059 -0.147 0.000 1.146 133 L HN 0.621 nan 8.230 nan 0.000 0.451 134 Y N -0.773 119.511 120.300 -0.028 0.000 2.457 134 Y HA 0.590 5.141 4.550 0.000 0.000 0.343 134 Y C -0.761 175.090 175.900 -0.081 0.000 0.994 134 Y CA -1.148 56.915 58.100 -0.063 0.000 1.031 134 Y CB 1.180 39.537 38.460 -0.172 0.000 1.246 134 Y HN 0.378 nan 8.280 nan 0.000 0.449 135 E N 3.668 123.867 120.200 -0.002 0.000 2.250 135 E HA 0.356 4.706 4.350 0.000 0.000 0.269 135 E C -2.696 173.937 176.600 0.056 0.000 1.018 135 E CA -2.439 53.932 56.400 -0.047 0.000 0.873 135 E CB 0.970 30.660 29.700 -0.018 0.000 1.134 135 E HN 0.507 nan 8.360 nan 0.000 0.403 136 P HA -0.028 nan 4.420 nan 0.000 0.258 136 P C 0.647 178.014 177.300 0.111 0.000 1.172 136 P CA 1.265 64.427 63.100 0.104 0.000 0.762 136 P CB 0.112 31.851 31.700 0.064 0.000 0.764 137 G N 3.175 112.067 108.800 0.153 0.000 2.205 137 G HA2 -0.311 3.650 3.960 0.000 0.000 0.261 137 G HA3 -0.311 3.650 3.960 0.000 0.000 0.261 137 G C 0.771 175.716 174.900 0.075 0.000 0.980 137 G CA 0.026 45.194 45.100 0.114 0.000 0.632 137 G HN 0.567 nan 8.290 nan 0.000 0.533 138 E N -0.804 119.437 120.200 0.068 0.000 2.489 138 E HA 0.316 4.666 4.350 0.000 0.000 0.193 138 E C 0.412 176.972 176.600 -0.067 0.000 1.057 138 E CA -0.134 56.278 56.400 0.020 0.000 0.866 138 E CB 0.397 30.119 29.700 0.036 0.000 0.916 138 E HN 0.386 nan 8.360 nan 0.000 0.500 139 L N 1.421 122.562 121.223 -0.138 0.000 2.313 139 L HA 0.277 4.617 4.340 0.000 0.000 0.283 139 L C -0.839 175.952 176.870 -0.132 0.000 1.013 139 L CA -0.785 53.816 54.840 -0.399 0.000 0.816 139 L CB 1.571 42.989 42.059 -1.068 0.000 1.236 139 L HN -0.235 nan 8.230 nan 0.000 0.419 140 D N 6.340 126.669 120.400 -0.118 0.000 2.383 140 D HA 0.222 4.863 4.640 0.000 0.000 0.252 140 D C -1.819 174.585 176.300 0.174 0.000 1.166 140 D CA -1.139 52.879 54.000 0.029 0.000 0.879 140 D CB 1.244 42.044 40.800 -0.001 0.000 1.164 140 D HN 0.392 nan 8.370 nan 0.000 0.462 141 P HA 0.012 nan 4.420 nan 0.000 0.255 141 P C -0.640 176.672 177.300 0.021 0.000 1.357 141 P CA 0.246 63.393 63.100 0.077 0.000 0.839 141 P CB 0.181 31.772 31.700 -0.182 0.000 1.356 142 Q N -0.544 119.292 119.800 0.060 0.000 2.266 142 Q HA 0.527 4.867 4.340 0.000 0.000 0.261 142 Q C 0.689 176.736 176.000 0.079 0.000 0.985 142 Q CA -0.462 55.368 55.803 0.045 0.000 0.873 142 Q CB 1.369 30.126 28.738 0.031 0.000 1.306 142 Q HN 0.144 nan 8.270 nan 0.000 0.447 143 G N 1.905 110.751 108.800 0.077 0.000 2.147 143 G HA2 -0.193 3.767 3.960 0.000 0.000 0.244 143 G HA3 -0.193 3.767 3.960 0.000 0.000 0.244 143 G C -0.104 174.882 174.900 0.144 0.000 1.005 143 G CA -0.447 44.716 45.100 0.104 0.000 0.713 143 G HN 0.452 nan 8.290 nan 0.000 0.515 144 I N 2.458 123.108 120.570 0.134 0.000 2.308 144 I HA 0.211 4.381 4.170 0.000 0.000 0.293 144 I C 1.789 177.998 176.117 0.154 0.000 1.078 144 I CA 0.488 61.892 61.300 0.174 0.000 1.292 144 I CB 0.275 38.372 38.000 0.161 0.000 1.423 144 I HN 0.281 nan 8.210 nan 0.000 0.493 145 S N 5.846 121.671 115.700 0.208 0.000 2.406 145 S HA -0.026 4.444 4.470 0.000 0.000 0.228 145 S C 0.623 175.326 174.600 0.173 0.000 1.020 145 S CA 0.371 58.682 58.200 0.185 0.000 0.965 145 S CB 0.050 63.370 63.200 0.201 0.000 0.798 145 S HN 0.771 nan 8.310 nan 0.000 0.488 146 K N -0.904 119.621 120.400 0.209 0.000 2.625 146 K HA 0.615 4.935 4.320 0.000 0.000 0.284 146 K C -2.092 174.592 176.600 0.141 0.000 0.984 146 K CA -1.039 55.334 56.287 0.144 0.000 0.865 146 K CB 1.515 34.086 32.500 0.117 0.000 1.468 146 K HN -0.069 nan 8.250 nan 0.000 0.407 147 V N 2.245 122.196 119.914 0.061 0.000 2.495 147 V HA 0.667 4.788 4.120 0.000 0.000 0.298 147 V C -1.127 174.880 176.094 -0.145 0.000 1.031 147 V CA -0.631 61.619 62.300 -0.083 0.000 0.871 147 V CB 0.911 32.661 31.823 -0.122 0.000 0.988 147 V HN 0.715 nan 8.190 nan 0.000 0.432 148 F N 2.348 122.003 119.950 -0.492 0.000 2.556 148 F HA 0.832 5.360 4.527 0.001 0.000 0.314 148 F C -1.363 174.137 175.800 -0.500 0.000 1.106 148 F CA -1.734 56.010 58.000 -0.426 0.000 0.911 148 F CB 1.184 40.041 39.000 -0.239 0.000 1.190 148 F HN 0.246 nan 8.300 nan 0.000 0.448 149 F N 1.509 121.535 119.950 0.127 0.000 2.388 149 F HA 0.547 5.074 4.527 0.000 0.000 0.358 149 F C 0.414 176.291 175.800 0.128 0.000 1.122 149 F CA -0.869 57.173 58.000 0.069 0.000 1.056 149 F CB 1.880 40.909 39.000 0.047 0.000 1.155 149 F HN 0.683 nan 8.300 nan 0.000 0.461 150 T N 0.043 114.744 114.554 0.245 0.000 2.795 150 T HA 0.593 4.943 4.350 0.000 0.000 0.282 150 T C -0.770 174.056 174.700 0.211 0.000 0.980 150 T CA -0.756 61.487 62.100 0.237 0.000 1.012 150 T CB 1.297 70.293 68.868 0.214 0.000 0.936 150 T HN 0.801 nan 8.240 nan 0.000 0.457 151 C N 2.390 121.823 119.300 0.221 0.000 2.871 151 C HA 0.731 5.191 4.460 0.000 0.000 0.378 151 C C 1.238 176.340 174.990 0.186 0.000 1.052 151 C CA 0.422 59.556 59.018 0.193 0.000 1.250 151 C CB 0.384 28.265 27.740 0.236 0.000 1.689 151 C HN 1.174 nan 8.230 nan 0.000 0.506 152 E N 2.028 122.309 120.200 0.135 0.000 2.153 152 E HA -0.109 4.242 4.350 0.000 0.000 0.194 152 E C 0.557 177.239 176.600 0.138 0.000 0.988 152 E CA 1.798 58.272 56.400 0.124 0.000 0.811 152 E CB -0.066 29.685 29.700 0.085 0.000 0.746 152 E HN 0.813 nan 8.360 nan 0.000 0.466 153 D N -1.121 119.360 120.400 0.135 0.000 2.393 153 D HA 0.152 4.792 4.640 0.000 0.000 0.232 153 D C 0.703 177.129 176.300 0.211 0.000 1.192 153 D CA -0.358 53.730 54.000 0.146 0.000 0.882 153 D CB 0.372 41.228 40.800 0.093 0.000 1.038 153 D HN 0.413 nan 8.370 nan 0.000 0.499 154 H N 3.348 122.493 119.070 0.126 0.000 2.319 154 H HA -0.144 4.412 4.556 0.000 0.000 0.299 154 H C 1.080 176.485 175.328 0.129 0.000 1.092 154 H CA 2.199 58.319 56.048 0.121 0.000 1.302 154 H CB 0.494 30.264 29.762 0.013 0.000 1.373 154 H HN 0.357 nan 8.280 nan 0.000 0.497 155 E N -0.943 119.234 120.200 -0.039 0.000 2.209 155 E HA -0.172 4.178 4.350 0.000 0.000 0.196 155 E C 1.980 178.572 176.600 -0.013 0.000 0.993 155 E CA 1.314 57.669 56.400 -0.075 0.000 0.819 155 E CB -0.316 29.404 29.700 0.034 0.000 0.745 155 E HN 0.680 nan 8.360 nan 0.000 0.477 156 H N -0.474 118.581 119.070 -0.024 0.000 2.462 156 H HA 0.092 4.648 4.556 0.000 0.000 0.292 156 H C 1.540 176.866 175.328 -0.003 0.000 1.049 156 H CA 1.001 57.046 56.048 -0.004 0.000 1.334 156 H CB 0.083 29.857 29.762 0.021 0.000 1.404 156 H HN 0.117 nan 8.280 nan 0.000 0.544 157 L N -0.444 120.795 121.223 0.028 0.000 2.240 157 L HA -0.056 4.284 4.340 0.000 0.000 0.211 157 L C 2.087 178.975 176.870 0.031 0.000 1.106 157 L CA 0.282 55.145 54.840 0.038 0.000 0.793 157 L CB -0.185 42.032 42.059 0.263 0.000 0.927 157 L HN 0.298 nan 8.230 nan 0.000 0.446 158 L N 0.242 121.476 121.223 0.018 0.000 2.013 158 L HA -0.191 4.149 4.340 0.000 0.000 0.212 158 L C -0.186 176.671 176.870 -0.022 0.000 1.073 158 L CA 1.683 56.544 54.840 0.036 0.000 0.753 158 L CB -1.788 40.233 42.059 -0.063 0.000 0.890 158 L HN 0.255 nan 8.230 nan 0.000 0.432 159 P HA -0.154 nan 4.420 nan 0.000 0.221 159 P C 1.679 178.902 177.300 -0.129 0.000 1.150 159 P CA 0.865 63.903 63.100 -0.105 0.000 0.800 159 P CB 0.083 31.702 31.700 -0.134 0.000 0.787 160 L N 0.416 121.533 121.223 -0.176 0.000 2.093 160 L HA -0.108 4.232 4.340 0.000 0.000 0.208 160 L C 2.280 179.059 176.870 -0.151 0.000 1.085 160 L CA 1.866 56.581 54.840 -0.208 0.000 0.755 160 L CB -1.254 40.623 42.059 -0.304 0.000 0.904 160 L HN -0.060 nan 8.230 nan 0.000 0.435 161 E N -1.058 119.076 120.200 -0.110 0.000 2.051 161 E HA -0.282 4.069 4.350 0.000 0.000 0.192 161 E C 2.121 178.710 176.600 -0.017 0.000 0.991 161 E CA 1.523 57.887 56.400 -0.061 0.000 0.799 161 E CB -0.136 29.563 29.700 -0.001 0.000 0.748 161 E HN 0.650 nan 8.360 nan 0.000 0.449 162 Q N 0.265 120.055 119.800 -0.018 0.000 2.084 162 Q HA -0.066 4.274 4.340 0.000 0.000 0.202 162 Q C 1.050 177.024 176.000 -0.043 0.000 0.978 162 Q CA 0.814 56.607 55.803 -0.017 0.000 0.844 162 Q CB -0.130 28.596 28.738 -0.020 0.000 0.898 162 Q HN 0.261 nan 8.270 nan 0.000 0.426 166 A N 1.338 124.142 122.820 -0.026 0.000 1.969 166 A HA -0.081 4.239 4.320 0.000 0.000 0.218 166 A C 2.163 179.679 177.584 -0.113 0.000 1.169 166 A CA 2.048 54.050 52.037 -0.057 0.000 0.635 166 A CB -0.284 18.673 19.000 -0.071 0.000 0.810 166 A HN 0.236 nan 8.150 nan 0.000 0.445 167 R N -1.278 119.094 120.500 -0.213 0.000 2.066 167 R HA -0.099 4.242 4.340 0.000 0.000 0.232 167 R C 1.555 177.616 176.300 -0.398 0.000 1.131 167 R CA 2.011 57.839 56.100 -0.454 0.000 0.955 167 R CB -0.361 29.419 30.300 -0.868 0.000 0.851 167 R HN 0.681 nan 8.270 nan 0.000 0.432 168 W N -0.296 120.993 121.300 -0.019 0.000 2.940 168 W HA 0.422 5.082 4.660 0.000 0.000 0.297 168 W C 1.173 177.682 176.519 -0.017 0.000 1.149 168 W CA 0.422 57.756 57.345 -0.018 0.000 1.564 168 W CB -0.440 29.009 29.460 -0.017 0.000 1.010 168 W HN 0.447 nan 8.180 nan 0.000 0.578 169 G N 2.478 111.386 108.800 0.181 0.000 2.660 169 G HA2 -0.439 3.521 3.960 0.000 0.000 0.321 169 G HA3 -0.439 3.521 3.960 0.000 0.000 0.321 169 G C 0.827 175.787 174.900 0.099 0.000 1.246 169 G CA 1.433 46.597 45.100 0.106 0.000 1.000 169 G HN 0.141 nan 8.290 nan 0.000 0.550 170 D N 0.846 121.284 120.400 0.064 0.000 2.190 170 D HA -0.067 4.573 4.640 0.000 0.000 0.200 170 D C 2.596 178.904 176.300 0.014 0.000 0.992 170 D CA 1.340 55.357 54.000 0.030 0.000 0.854 170 D CB -0.219 40.589 40.800 0.014 0.000 0.936 170 D HN 0.565 nan 8.370 nan 0.000 0.462 171 R N -0.027 120.498 120.500 0.042 0.000 2.280 171 R HA 0.041 4.381 4.340 0.000 0.000 0.207 171 R C 0.580 176.836 176.300 -0.073 0.000 1.043 171 R CA 0.248 56.338 56.100 -0.016 0.000 1.006 171 R CB 0.239 30.541 30.300 0.004 0.000 0.885 171 R HN 0.157 nan 8.270 nan 0.000 0.467 172 V N -1.791 118.119 119.914 -0.008 0.000 2.914 172 V HA 0.465 4.585 4.120 0.000 0.000 0.314 172 V C -1.103 174.998 176.094 0.012 0.000 1.084 172 V CA -1.454 60.829 62.300 -0.028 0.000 0.963 172 V CB 2.195 34.021 31.823 0.006 0.000 1.025 172 V HN -0.090 nan 8.190 nan 0.000 0.432 173 N N 2.196 120.899 118.700 0.005 0.000 2.518 173 N HA 0.501 5.241 4.740 0.000 0.000 0.254 173 N C -1.132 174.408 175.510 0.050 0.000 0.979 173 N CA -0.350 52.719 53.050 0.032 0.000 0.930 173 N CB 1.508 40.010 38.487 0.024 0.000 1.152 173 N HN 0.704 nan 8.380 nan 0.000 0.505 174 V N 2.513 122.466 119.914 0.065 0.000 2.383 174 V HA 0.537 4.657 4.120 0.000 0.000 0.275 174 V C -0.090 176.034 176.094 0.051 0.000 1.036 174 V CA -0.358 61.977 62.300 0.058 0.000 0.889 174 V CB 0.828 32.689 31.823 0.064 0.000 0.985 174 V HN 0.700 nan 8.190 nan 0.000 0.459 175 S N 4.016 119.735 115.700 0.032 0.000 2.540 175 S HA 0.676 5.146 4.470 0.000 0.000 0.275 175 S C -0.802 173.819 174.600 0.036 0.000 1.123 175 S CA -0.498 57.743 58.200 0.070 0.000 0.907 175 S CB 1.432 64.689 63.200 0.095 0.000 1.081 175 S HN 0.423 nan 8.310 nan 0.000 0.476 176 F N 2.204 122.192 119.950 0.064 0.000 2.418 176 F HA 0.267 4.794 4.527 0.000 0.000 0.341 176 F C 1.812 177.608 175.800 -0.006 0.000 1.120 176 F CA 0.240 58.267 58.000 0.044 0.000 1.232 176 F CB 1.233 40.250 39.000 0.029 0.000 1.175 176 F HN 0.741 nan 8.300 nan 0.000 0.569 177 S N -0.193 115.618 115.700 0.186 0.000 2.583 177 S HA 0.113 4.583 4.470 0.000 0.000 0.203 177 S C 0.816 175.440 174.600 0.040 0.000 0.952 177 S CA 0.417 58.670 58.200 0.089 0.000 0.887 177 S CB -0.454 62.775 63.200 0.048 0.000 0.857 177 S HN 0.645 nan 8.310 nan 0.000 0.611 178 T N -0.267 114.345 114.554 0.097 0.000 2.849 178 T HA 0.541 4.891 4.350 0.000 0.000 0.276 178 T C 1.219 175.953 174.700 0.057 0.000 0.971 178 T CA -0.760 61.392 62.100 0.087 0.000 0.949 178 T CB 0.297 69.262 68.868 0.161 0.000 1.093 178 T HN 0.206 nan 8.240 nan 0.000 0.545 179 L N 0.589 121.810 121.223 -0.002 0.000 2.275 179 L HA 0.013 4.353 4.340 0.000 0.000 0.215 179 L C 2.580 179.649 176.870 0.332 0.000 1.119 179 L CA 1.482 56.264 54.840 -0.096 0.000 0.790 179 L CB -0.728 41.156 42.059 -0.292 0.000 0.919 179 L HN 0.978 nan 8.230 nan 0.000 0.443 180 T N -5.309 109.423 114.554 0.296 0.000 3.105 180 T HA 0.093 4.444 4.350 0.000 0.000 0.253 180 T C 0.273 175.171 174.700 0.330 0.000 1.047 180 T CA -0.378 61.912 62.100 0.316 0.000 0.944 180 T CB -0.253 68.747 68.868 0.220 0.000 1.016 180 T HN 0.198 nan 8.240 nan 0.000 0.544 181 C N 2.050 121.568 119.300 0.364 0.000 2.407 181 C HA 0.740 5.200 4.460 0.000 0.000 0.328 181 C C -0.768 174.355 174.990 0.223 0.000 1.137 181 C CA -1.291 57.901 59.018 0.291 0.000 1.390 181 C CB -0.443 27.425 27.740 0.213 0.000 1.989 181 C HN 0.630 nan 8.230 nan 0.000 0.432 182 L N 6.614 127.903 121.223 0.110 0.000 2.257 182 L HA 0.574 4.914 4.340 0.000 0.000 0.290 182 L C -0.039 176.881 176.870 0.083 0.000 1.044 182 L CA 0.710 55.436 54.840 -0.189 0.000 0.810 182 L CB 0.760 42.602 42.059 -0.362 0.000 1.193 182 L HN 0.680 nan 8.230 nan 0.000 0.425 183 E N 3.990 124.203 120.200 0.022 0.000 2.202 183 E HA 0.657 5.007 4.350 0.000 0.000 0.272 183 E C -1.007 175.641 176.600 0.080 0.000 0.951 183 E CA -0.869 55.577 56.400 0.076 0.000 0.813 183 E CB 2.497 32.206 29.700 0.015 0.000 1.151 183 E HN 0.404 nan 8.360 nan 0.000 0.398 187 G N -0.193 108.548 108.800 -0.098 0.000 2.305 187 G HA2 0.524 4.485 3.960 0.000 0.000 0.243 187 G HA3 0.524 4.485 3.960 0.000 0.000 0.243 187 G C 1.353 176.154 174.900 -0.166 0.000 1.288 187 G CA 1.138 46.176 45.100 -0.102 0.000 0.901 187 G HN 2.599 nan 8.290 nan 0.000 0.516 188 G N 0.180 108.831 108.800 -0.249 0.000 2.176 188 G HA2 -0.188 3.772 3.960 0.000 0.000 0.253 188 G HA3 -0.188 3.772 3.960 0.000 0.000 0.253 188 G C 0.190 174.809 174.900 -0.468 0.000 0.979 188 G CA 0.264 45.087 45.100 -0.461 0.000 0.641 188 G HN 1.319 nan 8.290 nan 0.000 0.530 189 V N 1.792 121.574 119.914 -0.220 0.000 2.370 189 V HA 0.802 4.922 4.120 0.000 0.000 0.283 189 V C 0.426 176.548 176.094 0.048 0.000 1.023 189 V CA 0.318 62.595 62.300 -0.038 0.000 0.857 189 V CB 1.288 33.135 31.823 0.041 0.000 0.985 189 V HN 1.312 nan 8.190 nan 0.000 0.443 190 S N 3.807 119.614 115.700 0.177 0.000 2.636 190 S HA 0.465 4.936 4.470 0.000 0.000 0.268 190 S C 0.280 175.003 174.600 0.205 0.000 1.159 190 S CA -0.949 57.380 58.200 0.216 0.000 0.815 190 S CB 1.728 65.114 63.200 0.309 0.000 1.130 190 S HN 0.449 nan 8.310 nan 0.000 0.471 191 K N 0.318 120.805 120.400 0.145 0.000 2.097 191 K HA -0.013 4.307 4.320 0.000 0.000 0.206 191 K C 2.092 178.742 176.600 0.084 0.000 1.049 191 K CA 1.588 57.941 56.287 0.111 0.000 0.933 191 K CB -0.785 31.766 32.500 0.085 0.000 0.717 191 K HN 0.726 nan 8.250 nan 0.000 0.442 192 G N 0.562 109.393 108.800 0.052 0.000 2.402 192 G HA2 -0.233 3.728 3.960 0.000 0.000 0.216 192 G HA3 -0.233 3.728 3.960 0.000 0.000 0.216 192 G C 0.997 175.843 174.900 -0.090 0.000 1.162 192 G CA 0.851 45.917 45.100 -0.056 0.000 0.777 192 G HN 0.330 nan 8.290 nan 0.000 0.539 193 H N 0.560 119.655 119.070 0.042 0.000 2.423 193 H HA 0.244 4.800 4.556 0.000 0.000 0.297 193 H C 2.780 178.154 175.328 0.076 0.000 1.075 193 H CA 1.140 57.212 56.048 0.040 0.000 1.342 193 H CB 0.013 29.792 29.762 0.028 0.000 1.395 193 H HN 0.408 nan 8.280 nan 0.000 0.530 194 A N 0.663 123.627 122.820 0.241 0.000 1.929 194 A HA -0.083 4.237 4.320 0.000 0.000 0.216 194 A C 2.188 179.862 177.584 0.149 0.000 1.176 194 A CA 1.111 53.318 52.037 0.283 0.000 0.628 194 A CB -0.593 18.582 19.000 0.292 0.000 0.816 194 A HN 0.340 nan 8.150 nan 0.000 0.444 195 L N 0.315 121.583 121.223 0.075 0.000 2.046 195 L HA -0.155 4.185 4.340 0.000 0.000 0.208 195 L C 2.220 179.093 176.870 0.005 0.000 1.077 195 L CA 2.734 57.584 54.840 0.017 0.000 0.747 195 L CB -0.692 41.361 42.059 -0.010 0.000 0.896 195 L HN 0.605 nan 8.230 nan 0.000 0.432 196 E N -0.561 119.643 120.200 0.007 0.000 2.058 196 E HA -0.263 4.087 4.350 0.000 0.000 0.194 196 E C 2.088 178.701 176.600 0.021 0.000 0.997 196 E CA 1.360 57.762 56.400 0.003 0.000 0.801 196 E CB -0.229 29.463 29.700 -0.013 0.000 0.746 196 E HN 0.623 nan 8.360 nan 0.000 0.450 197 A N 0.367 123.220 122.820 0.056 0.000 1.902 197 A HA -0.142 4.178 4.320 0.000 0.000 0.217 197 A C 2.419 180.005 177.584 0.002 0.000 1.181 197 A CA 1.553 53.632 52.037 0.069 0.000 0.623 197 A CB -0.675 18.434 19.000 0.182 0.000 0.818 197 A HN 0.239 nan 8.150 nan 0.000 0.443 198 V N -0.152 119.730 119.914 -0.054 0.000 2.358 198 V HA -0.224 3.896 4.120 0.000 0.000 0.246 198 V C 3.065 179.055 176.094 -0.172 0.000 1.047 198 V CA 1.828 63.968 62.300 -0.266 0.000 1.035 198 V CB -1.258 30.388 31.823 -0.295 0.000 0.658 198 V HN 0.618 nan 8.190 nan 0.000 0.452 199 A N -0.367 122.427 122.820 -0.044 0.000 1.917 199 A HA -0.198 4.123 4.320 0.000 0.000 0.219 199 A C 1.581 179.200 177.584 0.059 0.000 1.182 199 A CA 1.378 53.445 52.037 0.050 0.000 0.633 199 A CB -0.347 18.689 19.000 0.059 0.000 0.819 199 A HN 0.565 nan 8.150 nan 0.000 0.448 203 G N 0.118 108.810 108.800 -0.180 0.000 2.142 203 G HA2 -0.280 3.680 3.960 0.000 0.000 0.225 203 G HA3 -0.280 3.680 3.960 0.000 0.000 0.225 203 G C -0.401 174.176 174.900 -0.539 0.000 1.015 203 G CA 0.391 45.283 45.100 -0.347 0.000 0.716 203 G HN 0.230 nan 8.290 nan 0.000 0.508 204 Y N -0.563 119.739 120.300 0.004 0.000 2.773 204 Y HA 0.812 5.363 4.550 0.000 0.000 0.323 204 Y C 0.908 176.808 175.900 -0.001 0.000 1.183 204 Y CA -0.250 57.853 58.100 0.005 0.000 1.144 204 Y CB 1.318 39.784 38.460 0.009 0.000 1.340 204 Y HN 0.435 nan 8.280 nan 0.000 0.531 205 T N -2.801 111.871 114.554 0.198 0.000 2.883 205 T HA 0.411 4.761 4.350 0.000 0.000 0.284 205 T C 0.580 175.326 174.700 0.077 0.000 1.041 205 T CA -0.792 61.366 62.100 0.097 0.000 1.007 205 T CB 0.654 69.563 68.868 0.068 0.000 1.220 205 T HN 0.555 nan 8.240 nan 0.000 0.552 206 L N 0.563 121.807 121.223 0.034 0.000 2.127 206 L HA -0.078 4.262 4.340 0.000 0.000 0.211 206 L C 2.911 179.796 176.870 0.025 0.000 1.089 206 L CA 1.262 56.106 54.840 0.007 0.000 0.757 206 L CB -0.613 41.433 42.059 -0.022 0.000 0.899 206 L HN 0.739 nan 8.230 nan 0.000 0.434 207 S N -0.668 115.063 115.700 0.051 0.000 2.442 207 S HA -0.152 4.319 4.470 0.000 0.000 0.236 207 S C 1.206 175.895 174.600 0.148 0.000 1.007 207 S CA 1.027 59.278 58.200 0.085 0.000 0.965 207 S CB -0.219 63.018 63.200 0.062 0.000 0.773 207 S HN 0.461 nan 8.310 nan 0.000 0.504 208 D N 0.318 120.789 120.400 0.118 0.000 2.340 208 D HA 0.129 4.769 4.640 0.000 0.000 0.220 208 D C -0.108 176.267 176.300 0.126 0.000 1.039 208 D CA 0.193 54.254 54.000 0.102 0.000 0.866 208 D CB 0.069 40.873 40.800 0.008 0.000 0.913 208 D HN 0.320 nan 8.370 nan 0.000 0.523 209 C N 1.411 120.756 119.300 0.075 0.000 2.319 209 C HA 0.561 5.021 4.460 0.000 0.000 0.335 209 C C 0.480 175.301 174.990 -0.282 0.000 1.274 209 C CA -1.193 57.785 59.018 -0.067 0.000 1.806 209 C CB 0.751 28.442 27.740 -0.082 0.000 2.329 209 C HN 0.224 nan 8.230 nan 0.000 0.524 210 I N 3.223 123.560 120.570 -0.389 0.000 2.378 210 I HA 0.682 4.852 4.170 0.000 0.000 0.291 210 I C -0.028 175.856 176.117 -0.388 0.000 0.992 210 I CA 0.089 61.031 61.300 -0.596 0.000 1.154 210 I CB 0.936 38.545 38.000 -0.652 0.000 1.315 210 I HN 0.809 nan 8.210 nan 0.000 0.448 211 A N 6.826 129.340 122.820 -0.510 0.000 2.380 211 A HA 0.841 5.162 4.320 0.000 0.000 0.315 211 A C -1.624 175.611 177.584 -0.581 0.000 1.101 211 A CA -0.403 51.428 52.037 -0.343 0.000 0.771 211 A CB 0.997 19.872 19.000 -0.207 0.000 1.287 211 A HN 0.630 nan 8.150 nan 0.000 0.436 212 F N 0.281 120.188 119.950 -0.072 0.000 2.556 212 F HA 0.734 5.261 4.527 0.000 0.000 0.314 212 F C 0.679 176.467 175.800 -0.020 0.000 1.106 212 F CA -0.024 57.939 58.000 -0.062 0.000 0.911 212 F CB 2.888 41.866 39.000 -0.037 0.000 1.190 212 F HN 0.924 nan 8.300 nan 0.000 0.448 213 G N 1.064 109.941 108.800 0.128 0.000 2.623 213 G HA2 0.445 4.405 3.960 0.000 0.000 0.290 213 G HA3 0.445 4.405 3.960 0.000 0.000 0.290 213 G C -1.380 173.569 174.900 0.081 0.000 1.437 213 G CA -0.682 44.477 45.100 0.097 0.000 0.798 213 G HN 0.572 nan 8.290 nan 0.000 0.488 214 D N -1.343 119.112 120.400 0.092 0.000 2.516 214 D HA 0.256 4.897 4.640 0.000 0.000 0.241 214 D C 0.828 177.235 176.300 0.179 0.000 1.246 214 D CA 0.674 54.730 54.000 0.094 0.000 0.808 214 D CB 0.734 41.568 40.800 0.057 0.000 1.147 214 D HN 0.824 nan 8.370 nan 0.000 0.527 218 D N 0.816 121.266 120.400 0.084 0.000 2.417 218 D HA 0.323 4.963 4.640 0.000 0.000 0.207 218 D C 1.743 178.058 176.300 0.025 0.000 1.075 218 D CA 0.517 54.551 54.000 0.057 0.000 0.851 218 D CB 0.777 41.612 40.800 0.059 0.000 0.976 218 D HN 0.342 nan 8.370 nan 0.000 0.505 219 A N 1.336 124.192 122.820 0.061 0.000 1.873 219 A HA -0.196 4.124 4.320 0.000 0.000 0.218 219 A C 1.277 178.840 177.584 -0.034 0.000 1.193 219 A CA 1.284 53.356 52.037 0.058 0.000 0.629 219 A CB -0.370 18.758 19.000 0.212 0.000 0.826 219 A HN 0.139 nan 8.150 nan 0.000 0.447 226 G N -0.035 108.716 108.800 -0.082 0.000 2.442 226 G HA2 0.144 4.104 3.960 0.000 0.000 0.219 226 G HA3 0.144 4.104 3.960 0.000 0.000 0.219 226 G C 0.622 175.478 174.900 -0.073 0.000 1.141 226 G CA 1.873 46.976 45.100 0.004 0.000 0.763 226 G HN 1.033 nan 8.290 nan 0.000 0.554 227 K N -0.169 120.039 120.400 -0.319 0.000 2.541 227 K HA 0.577 4.897 4.320 0.000 0.000 0.250 227 K C -0.577 175.763 176.600 -0.433 0.000 0.950 227 K CA -0.248 55.808 56.287 -0.385 0.000 0.805 227 K CB 1.605 33.728 32.500 -0.628 0.000 1.166 227 K HN 0.080 nan 8.250 nan 0.000 0.430 228 G N 2.654 111.252 108.800 -0.337 0.000 2.470 228 G HA2 0.514 4.474 3.960 0.000 0.000 0.320 228 G HA3 0.514 4.474 3.960 0.000 0.000 0.320 228 G C -0.966 173.711 174.900 -0.372 0.000 1.245 228 G CA -0.512 44.369 45.100 -0.364 0.000 0.935 228 G HN 0.682 nan 8.290 nan 0.000 0.476 229 C N 2.890 121.889 119.300 -0.502 0.000 2.345 229 C HA 0.609 5.069 4.460 0.000 0.000 0.323 229 C C 0.678 175.554 174.990 -0.191 0.000 1.276 229 C CA -0.591 58.187 59.018 -0.402 0.000 1.543 229 C CB -0.191 27.153 27.740 -0.660 0.000 2.211 229 C HN 0.603 nan 8.230 nan 0.000 0.493 233 N N 1.609 120.285 118.700 -0.040 0.000 2.461 233 N HA 0.259 5.000 4.740 0.000 0.000 0.188 233 N C 0.696 176.133 175.510 -0.123 0.000 1.134 233 N CA 0.768 53.771 53.050 -0.078 0.000 0.878 233 N CB -0.031 38.410 38.487 -0.077 0.000 0.972 233 N HN 0.654 nan 8.380 nan 0.000 0.456 234 A N 1.326 124.099 122.820 -0.077 0.000 2.448 234 A HA 0.063 4.383 4.320 0.000 0.000 0.239 234 A C 0.203 177.710 177.584 -0.127 0.000 1.080 234 A CA -0.284 51.712 52.037 -0.068 0.000 0.779 234 A CB -0.070 18.939 19.000 0.016 0.000 1.026 234 A HN 0.373 nan 8.150 nan 0.000 0.499 235 H N 0.655 119.721 119.070 -0.007 0.000 2.928 235 H HA -0.004 4.552 4.556 0.000 0.000 0.338 235 H C 1.001 176.317 175.328 -0.020 0.000 1.047 235 H CA 0.590 56.621 56.048 -0.028 0.000 1.435 235 H CB 1.007 30.745 29.762 -0.039 0.000 1.428 235 H HN 0.881 nan 8.280 nan 0.000 0.590 236 Q N 3.499 123.337 119.800 0.062 0.000 2.170 236 Q HA -0.154 4.187 4.340 0.000 0.000 0.203 236 Q C 2.258 178.283 176.000 0.042 0.000 0.976 236 Q CA 1.447 57.270 55.803 0.033 0.000 0.858 236 Q CB -0.086 28.658 28.738 0.009 0.000 0.907 236 Q HN 0.601 nan 8.270 nan 0.000 0.433 237 R N -0.673 119.856 120.500 0.049 0.000 2.096 237 R HA -0.154 4.186 4.340 0.000 0.000 0.235 237 R C 1.986 178.319 176.300 0.054 0.000 1.127 237 R CA 1.371 57.492 56.100 0.034 0.000 0.968 237 R CB -0.328 29.977 30.300 0.008 0.000 0.861 237 R HN 0.400 nan 8.270 nan 0.000 0.440 238 L N 1.234 122.513 121.223 0.093 0.000 2.056 238 L HA -0.096 4.244 4.340 0.000 0.000 0.207 238 L C 1.716 178.653 176.870 0.112 0.000 1.078 238 L CA 1.839 56.753 54.840 0.124 0.000 0.749 238 L CB -0.256 41.887 42.059 0.141 0.000 0.901 238 L HN 0.029 nan 8.230 nan 0.000 0.433 239 K N -0.446 120.000 120.400 0.077 0.000 2.097 239 K HA -0.150 4.171 4.320 0.000 0.000 0.206 239 K C 1.718 178.343 176.600 0.041 0.000 1.049 239 K CA 1.538 57.860 56.287 0.058 0.000 0.933 239 K CB -0.251 32.271 32.500 0.037 0.000 0.717 239 K HN 0.361 nan 8.250 nan 0.000 0.442 240 D N 0.845 121.259 120.400 0.023 0.000 2.144 240 D HA -0.126 4.514 4.640 0.000 0.000 0.200 240 D C 1.787 178.065 176.300 -0.037 0.000 0.978 240 D CA 0.708 54.708 54.000 -0.001 0.000 0.833 240 D CB -0.122 40.678 40.800 -0.000 0.000 0.961 240 D HN 0.010 nan 8.370 nan 0.000 0.470 241 L N 0.254 121.438 121.223 -0.065 0.000 2.093 241 L HA -0.070 4.271 4.340 0.000 0.000 0.208 241 L C 0.476 177.089 176.870 -0.429 0.000 1.085 241 L CA 1.552 56.256 54.840 -0.226 0.000 0.755 241 L CB -0.041 41.886 42.059 -0.221 0.000 0.904 241 L HN 0.083 nan 8.230 nan 0.000 0.435 242 H N -0.302 118.775 119.070 0.012 0.000 2.348 242 H HA 0.311 4.867 4.556 0.000 0.000 0.232 242 H C -1.838 173.490 175.328 -0.001 0.000 1.419 242 H CA -1.499 54.550 56.048 0.003 0.000 1.416 242 H CB 0.542 30.302 29.762 -0.004 0.000 1.510 242 H HN 0.228 nan 8.280 nan 0.000 0.507 243 P HA -0.117 nan 4.420 nan 0.000 0.229 243 P C 1.352 178.679 177.300 0.045 0.000 1.160 243 P CA 0.778 63.904 63.100 0.044 0.000 0.777 243 P CB 0.477 32.189 31.700 0.020 0.000 0.814 244 E N 0.417 120.653 120.200 0.059 0.000 2.418 244 E HA -0.057 4.293 4.350 0.000 0.000 0.197 244 E C 0.593 177.210 176.600 0.027 0.000 1.026 244 E CA 0.261 56.687 56.400 0.042 0.000 0.862 244 E CB -0.725 29.004 29.700 0.048 0.000 0.799 244 E HN 0.314 nan 8.360 nan 0.000 0.518 245 L N 1.954 123.195 121.223 0.029 0.000 2.350 245 L HA 0.230 4.570 4.340 0.000 0.000 0.275 245 L C 0.746 177.607 176.870 -0.015 0.000 1.099 245 L CA -0.564 54.267 54.840 -0.015 0.000 0.808 245 L CB 1.035 43.068 42.059 -0.044 0.000 1.149 245 L HN 0.056 nan 8.230 nan 0.000 0.442 246 E N 1.708 121.887 120.200 -0.036 0.000 2.376 246 E HA 0.135 4.486 4.350 0.000 0.000 0.266 246 E C -1.192 175.390 176.600 -0.029 0.000 1.009 246 E CA -0.462 55.928 56.400 -0.017 0.000 0.902 246 E CB 1.055 30.752 29.700 -0.005 0.000 0.972 246 E HN 0.283 nan 8.360 nan 0.000 0.439 247 V N 7.404 127.320 119.914 0.003 0.000 2.364 247 V HA 0.223 4.344 4.120 0.000 0.000 0.272 247 V C 0.567 176.676 176.094 0.025 0.000 1.036 247 V CA -0.325 61.979 62.300 0.006 0.000 0.880 247 V CB 0.307 32.139 31.823 0.015 0.000 0.991 247 V HN 0.563 nan 8.190 nan 0.000 0.460 248 I N 2.496 123.078 120.570 0.020 0.000 3.674 248 I HA 0.895 5.065 4.170 0.000 0.000 0.287 248 I C 1.054 177.206 176.117 0.058 0.000 1.270 248 I CA -0.571 60.766 61.300 0.062 0.000 0.949 248 I CB 0.642 38.668 38.000 0.042 0.000 1.474 248 I HN 0.562 nan 8.210 nan 0.000 0.636 249 G N 0.460 109.306 108.800 0.076 0.000 2.631 249 G HA2 0.257 4.218 3.960 0.000 0.000 0.271 249 G HA3 0.257 4.218 3.960 0.000 0.000 0.271 249 G C -0.294 174.622 174.900 0.025 0.000 1.302 249 G CA -0.324 44.805 45.100 0.047 0.000 1.002 249 G HN 0.744 nan 8.290 nan 0.000 0.519 250 S N -0.741 114.963 115.700 0.007 0.000 2.601 250 S HA 0.092 4.562 4.470 0.000 0.000 0.271 250 S C 1.778 176.369 174.600 -0.014 0.000 1.305 250 S CA -0.146 58.047 58.200 -0.010 0.000 1.022 250 S CB 0.638 63.825 63.200 -0.022 0.000 0.940 250 S HN 0.705 nan 8.310 nan 0.000 0.525 251 N N 3.146 121.831 118.700 -0.025 0.000 2.453 251 N HA -0.081 4.659 4.740 0.000 0.000 0.183 251 N C 1.523 177.010 175.510 -0.038 0.000 1.041 251 N CA 1.266 54.298 53.050 -0.031 0.000 0.900 251 N CB -0.844 37.618 38.487 -0.043 0.000 0.961 251 N HN 0.559 nan 8.380 nan 0.000 0.443 252 A N 0.648 123.444 122.820 -0.041 0.000 2.019 252 A HA -0.108 4.212 4.320 0.000 0.000 0.219 252 A C 1.468 179.028 177.584 -0.039 0.000 1.164 252 A CA 1.401 53.414 52.037 -0.040 0.000 0.644 252 A CB -0.197 18.780 19.000 -0.038 0.000 0.805 252 A HN 0.183 nan 8.150 nan 0.000 0.449 253 D N -0.888 119.489 120.400 -0.038 0.000 2.349 253 D HA 0.094 4.734 4.640 0.000 0.000 0.214 253 D C -0.351 175.903 176.300 -0.075 0.000 1.063 253 D CA 0.299 54.268 54.000 -0.052 0.000 0.847 253 D CB 0.097 40.877 40.800 -0.033 0.000 0.933 253 D HN 0.271 nan 8.370 nan 0.000 0.513 254 D N -0.403 119.966 120.400 -0.052 0.000 2.746 254 D HA -0.206 4.434 4.640 0.000 0.000 0.236 254 D C 1.271 177.568 176.300 -0.005 0.000 1.129 254 D CA 0.677 54.657 54.000 -0.034 0.000 0.691 254 D CB -1.037 39.710 40.800 -0.088 0.000 1.077 254 D HN 0.247 nan 8.370 nan 0.000 0.432 255 A N -0.779 122.044 122.820 0.004 0.000 1.940 255 A HA -0.174 4.146 4.320 0.000 0.000 0.219 255 A C 2.418 180.038 177.584 0.060 0.000 1.176 255 A CA 1.847 53.912 52.037 0.047 0.000 0.631 255 A CB -0.231 18.799 19.000 0.049 0.000 0.814 255 A HN 0.318 nan 8.150 nan 0.000 0.446 256 V N 1.048 120.932 119.914 -0.050 0.000 2.237 256 V HA -0.159 3.962 4.120 0.000 0.000 0.245 256 V C -0.031 176.003 176.094 -0.100 0.000 1.046 256 V CA 2.413 64.547 62.300 -0.276 0.000 1.007 256 V CB -1.635 29.910 31.823 -0.463 0.000 0.638 256 V HN 0.454 nan 8.190 nan 0.000 0.445 257 P HA -0.155 nan 4.420 nan 0.000 0.218 257 P C 1.539 179.017 177.300 0.296 0.000 1.149 257 P CA 1.430 64.627 63.100 0.163 0.000 0.817 257 P CB -0.141 31.691 31.700 0.221 0.000 0.785 258 R N -1.419 119.283 120.500 0.337 0.000 2.075 258 R HA -0.144 4.196 4.340 0.000 0.000 0.232 258 R C 2.588 179.035 176.300 0.245 0.000 1.126 258 R CA 1.209 57.487 56.100 0.297 0.000 0.963 258 R CB -1.052 29.333 30.300 0.142 0.000 0.858 258 R HN 0.204 nan 8.270 nan 0.000 0.435 259 Y N 1.564 121.941 120.300 0.128 0.000 2.181 259 Y HA -0.173 4.377 4.550 0.001 0.000 0.288 259 Y C 1.960 177.984 175.900 0.208 0.000 1.146 259 Y CA 1.454 59.651 58.100 0.160 0.000 1.164 259 Y CB -0.133 38.452 38.460 0.208 0.000 0.982 259 Y HN -0.057 nan 8.280 nan 0.000 0.515 260 L N -0.371 121.104 121.223 0.420 0.000 2.046 260 L HA -0.223 4.118 4.340 0.000 0.000 0.208 260 L C 2.603 179.693 176.870 0.367 0.000 1.077 260 L CA 1.408 56.524 54.840 0.460 0.000 0.747 260 L CB -0.513 41.758 42.059 0.353 0.000 0.896 260 L HN 0.135 nan 8.230 nan 0.000 0.432 261 R N 0.109 120.747 120.500 0.231 0.000 2.096 261 R HA -0.192 4.148 4.340 0.000 0.000 0.235 261 R C 2.305 178.679 176.300 0.124 0.000 1.127 261 R CA 1.274 57.473 56.100 0.165 0.000 0.968 261 R CB -0.256 30.124 30.300 0.134 0.000 0.861 261 R HN 0.296 nan 8.270 nan 0.000 0.440 262 K N 0.725 121.170 120.400 0.076 0.000 2.097 262 K HA -0.140 4.181 4.320 0.000 0.000 0.205 262 K C 2.008 178.571 176.600 -0.062 0.000 1.050 262 K CA 0.910 57.190 56.287 -0.012 0.000 0.938 262 K CB 0.003 32.457 32.500 -0.077 0.000 0.718 262 K HN 0.011 nan 8.250 nan 0.000 0.442 263 L N -0.169 121.008 121.223 -0.077 0.000 2.095 263 L HA -0.037 4.303 4.340 0.000 0.000 0.204 263 L C 1.452 178.200 176.870 -0.203 0.000 1.080 263 L CA 1.602 56.335 54.840 -0.178 0.000 0.759 263 L CB -0.209 41.730 42.059 -0.199 0.000 0.914 263 L HN 0.173 nan 8.230 nan 0.000 0.439 264 Y N -1.751 118.572 120.300 0.038 0.000 2.500 264 Y HA 0.167 4.718 4.550 0.000 0.000 0.284 264 Y C 2.036 177.952 175.900 0.025 0.000 1.118 264 Y CA 0.701 58.825 58.100 0.040 0.000 1.241 264 Y CB 0.119 38.617 38.460 0.063 0.000 1.171 264 Y HN -0.017 nan 8.280 nan 0.000 0.540 265 L N -1.095 120.233 121.223 0.175 0.000 2.408 265 L HA 0.130 4.470 4.340 0.000 0.000 0.215 265 L C -0.019 176.887 176.870 0.059 0.000 1.081 265 L CA 0.045 54.947 54.840 0.104 0.000 0.840 265 L CB -0.158 41.953 42.059 0.088 0.000 1.002 265 L HN 0.004 nan 8.230 nan 0.000 0.468 266 D N 0.000 120.427 120.400 0.044 0.000 6.856 266 D HA 0.000 4.640 4.640 0.000 0.000 0.175 266 D CA 0.000 54.012 54.000 0.020 0.000 0.868 266 D CB 0.000 40.807 40.800 0.012 0.000 0.688 266 D HN 0.000 nan 8.370 nan 0.000 0.683