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 3gz5_1_A 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 LKRTXXXXPA DATA SEQUENCE NLYCLKPDTA SYRFLRNL 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 0.000 176.098 176.000 0.164 0.000 1.003 18 Q CA 0.000 55.890 55.803 0.145 0.000 1.022 18 Q CB 0.000 28.844 28.738 0.176 0.000 1.108 19 L N 2.257 123.598 121.223 0.198 0.000 2.737 19 L HA 0.040 4.376 4.340 -0.006 0.000 0.279 19 L C -0.458 176.507 176.870 0.159 0.000 1.200 19 L CA 0.406 55.389 54.840 0.239 0.000 0.952 19 L CB -0.089 42.088 42.059 0.196 0.000 1.240 19 L HN 0.546 nan 8.230 nan 0.000 0.486 20 L N 5.214 126.545 121.223 0.180 0.000 2.372 20 L HA 0.660 4.996 4.340 -0.006 0.000 0.274 20 L C -0.019 176.811 176.870 -0.067 0.000 0.988 20 L CA 0.157 55.039 54.840 0.071 0.000 0.833 20 L CB 1.911 44.037 42.059 0.112 0.000 1.236 20 L HN 0.659 nan 8.230 nan 0.000 0.410 21 T N 1.729 116.179 114.554 -0.172 0.000 2.864 21 T HA 0.840 5.186 4.350 -0.006 0.000 0.289 21 T C -0.544 174.081 174.700 -0.125 0.000 1.082 21 T CA -0.307 61.629 62.100 -0.274 0.000 1.009 21 T CB 1.612 70.194 68.868 -0.476 0.000 1.234 21 T HN 0.900 nan 8.240 nan 0.000 0.526 22 V N -1.304 118.542 119.914 -0.113 0.000 2.680 22 V HA 0.828 4.944 4.120 -0.006 0.000 0.309 22 V C -1.540 174.505 176.094 -0.082 0.000 1.052 22 V CA -0.742 61.538 62.300 -0.034 0.000 0.908 22 V CB 1.883 33.703 31.823 -0.006 0.000 1.001 22 V HN 1.012 nan 8.190 nan 0.000 0.431 23 D N 2.232 122.603 120.400 -0.048 0.000 2.490 23 D HA 0.832 5.468 4.640 -0.006 0.000 0.232 23 D C -0.672 175.602 176.300 -0.042 0.000 1.053 23 D CA -0.162 53.768 54.000 -0.118 0.000 0.914 23 D CB 2.419 43.073 40.800 -0.244 0.000 1.431 23 D HN 1.133 nan 8.370 nan 0.000 0.483 24 A N 0.735 123.498 122.820 -0.095 0.000 2.393 24 A HA 0.563 4.879 4.320 -0.006 0.000 0.306 24 A C -0.995 176.512 177.584 -0.128 0.000 1.050 24 A CA -0.633 51.369 52.037 -0.059 0.000 0.724 24 A CB 1.415 20.375 19.000 -0.066 0.000 1.248 24 A HN 0.252 nan 8.150 nan 0.000 0.424 25 V N 3.114 122.942 119.914 -0.143 0.000 2.318 25 V HA 0.374 4.490 4.120 -0.006 0.000 0.271 25 V C -0.482 175.375 176.094 -0.395 0.000 1.030 25 V CA -0.313 61.800 62.300 -0.311 0.000 0.844 25 V CB 0.694 32.320 31.823 -0.328 0.000 1.015 25 V HN 0.744 nan 8.190 nan 0.000 0.460 26 L N 6.552 127.582 121.223 -0.322 0.000 2.272 26 L HA 0.703 5.039 4.340 -0.006 0.000 0.289 26 L C -0.918 175.952 176.870 0.001 0.000 1.032 26 L CA 0.261 55.042 54.840 -0.099 0.000 0.810 26 L CB 0.725 42.785 42.059 0.002 0.000 1.205 26 L HN 0.384 nan 8.230 nan 0.000 0.422 27 F N 2.999 123.164 119.950 0.359 0.000 2.470 27 F HA 0.789 5.312 4.527 -0.008 0.000 0.329 27 F C 0.716 176.677 175.800 0.268 0.000 1.072 27 F CA -0.437 57.764 58.000 0.334 0.000 0.989 27 F CB 2.170 41.291 39.000 0.203 0.000 1.193 27 F HN 0.504 nan 8.300 nan 0.000 0.481 28 T N 0.440 115.151 114.554 0.262 0.000 2.812 28 T HA 0.466 4.812 4.350 -0.006 0.000 0.294 28 T C -2.256 172.478 174.700 0.056 0.000 1.159 28 T CA -0.520 61.575 62.100 -0.008 0.000 1.008 28 T CB 1.042 69.588 68.868 -0.537 0.000 1.289 28 T HN 0.450 nan 8.240 nan 0.000 0.514 29 Y N 2.125 122.379 120.300 -0.077 0.000 2.326 29 Y HA 0.681 5.228 4.550 -0.006 0.000 0.331 29 Y C -0.828 175.046 175.900 -0.043 0.000 0.962 29 Y CA -0.466 57.600 58.100 -0.056 0.000 1.167 29 Y CB 0.972 39.402 38.460 -0.050 0.000 1.148 29 Y HN 0.890 nan 8.280 nan 0.000 0.463 30 H N 3.935 122.565 119.070 -0.733 0.000 3.079 30 H HA 0.292 4.844 4.556 -0.007 0.000 0.356 30 H C -0.966 173.956 175.328 -0.678 0.000 1.221 30 H CA -0.696 54.932 56.048 -0.701 0.000 1.185 30 H CB 1.222 30.427 29.762 -0.927 0.000 1.882 30 H HN 0.651 nan 8.280 nan 0.000 0.543 31 D N 4.066 123.804 120.400 -1.103 0.000 2.689 31 D HA -0.207 4.429 4.640 -0.006 0.000 0.237 31 D C -0.142 175.860 176.300 -0.497 0.000 1.148 31 D CA 1.528 55.106 54.000 -0.702 0.000 0.656 31 D CB -0.775 39.703 40.800 -0.536 0.000 1.050 31 D HN 0.795 nan 8.370 nan 0.000 0.426 32 Q N -2.959 116.510 119.800 -0.551 0.000 2.439 32 Q HA -0.318 4.018 4.340 -0.006 0.000 0.247 32 Q C 0.430 176.276 176.000 -0.257 0.000 0.899 32 Q CA 1.835 57.465 55.803 -0.288 0.000 1.201 32 Q CB -1.192 27.489 28.738 -0.095 0.000 1.608 32 Q HN 0.839 nan 8.270 nan 0.000 0.563 33 Q N -0.863 118.629 119.800 -0.512 0.000 2.416 33 Q HA 0.704 5.040 4.340 -0.006 0.000 0.281 33 Q C -0.918 174.946 176.000 -0.226 0.000 1.067 33 Q CA -1.053 54.606 55.803 -0.239 0.000 0.809 33 Q CB 1.324 29.985 28.738 -0.129 0.000 1.418 33 Q HN 0.160 nan 8.270 nan 0.000 0.411 34 L N 2.271 123.499 121.223 0.008 0.000 2.410 34 L HA 0.307 4.643 4.340 -0.006 0.000 0.273 34 L C -0.135 176.810 176.870 0.125 0.000 1.152 34 L CA -0.193 54.702 54.840 0.092 0.000 0.855 34 L CB 0.280 42.389 42.059 0.083 0.000 1.129 34 L HN 0.522 nan 8.230 nan 0.000 0.463 35 K N 3.227 123.727 120.400 0.166 0.000 2.208 35 K HA 0.642 4.958 4.320 -0.006 0.000 0.247 35 K C -0.944 175.980 176.600 0.541 0.000 0.953 35 K CA -0.748 55.718 56.287 0.298 0.000 0.837 35 K CB 2.845 35.464 32.500 0.198 0.000 1.131 35 K HN 0.274 nan 8.250 nan 0.000 0.431 36 V N 2.599 122.869 119.914 0.594 0.000 2.656 36 V HA 0.328 4.444 4.120 -0.006 0.000 0.307 36 V C -1.062 175.318 176.094 0.476 0.000 1.051 36 V CA -1.180 61.411 62.300 0.485 0.000 0.893 36 V CB 1.882 33.858 31.823 0.254 0.000 0.999 36 V HN 0.667 nan 8.190 nan 0.000 0.426 37 L N 7.199 128.544 121.223 0.204 0.000 2.360 37 L HA 0.510 4.846 4.340 -0.006 0.000 0.276 37 L C -0.654 176.253 176.870 0.062 0.000 1.121 37 L CA 0.679 55.453 54.840 -0.111 0.000 0.845 37 L CB 0.467 42.201 42.059 -0.542 0.000 1.143 37 L HN 0.619 nan 8.230 nan 0.000 0.452 38 L N 5.117 126.493 121.223 0.255 0.000 2.323 38 L HA 0.696 5.032 4.340 -0.006 0.000 0.265 38 L C -1.017 176.147 176.870 0.490 0.000 1.012 38 L CA -1.081 53.962 54.840 0.340 0.000 0.820 38 L CB 2.245 44.471 42.059 0.278 0.000 1.334 38 L HN 0.225 nan 8.230 nan 0.000 0.427 39 V N 1.182 121.303 119.914 0.346 0.000 2.588 39 V HA 0.271 4.387 4.120 -0.006 0.000 0.304 39 V C -0.387 175.596 176.094 -0.184 0.000 1.042 39 V CA -0.572 61.798 62.300 0.118 0.000 0.877 39 V CB 1.843 33.678 31.823 0.019 0.000 0.996 39 V HN 0.754 nan 8.190 nan 0.000 0.425 40 Q N 4.195 123.561 119.800 -0.724 0.000 2.288 40 Q HA 0.351 4.687 4.340 -0.006 0.000 0.258 40 Q C -0.044 175.663 176.000 -0.488 0.000 0.957 40 Q CA -0.462 54.691 55.803 -1.085 0.000 0.919 40 Q CB 0.711 28.459 28.738 -1.649 0.000 1.185 40 Q HN 0.585 nan 8.270 nan 0.000 0.408 41 R N 1.681 121.971 120.500 -0.351 0.000 2.449 41 R HA 0.022 4.358 4.340 -0.006 0.000 0.296 41 R C 0.865 177.053 176.300 -0.187 0.000 1.047 41 R CA 0.424 56.414 56.100 -0.184 0.000 1.018 41 R CB 0.517 30.759 30.300 -0.096 0.000 0.962 41 R HN 0.764 nan 8.270 nan 0.000 0.428 42 S N 1.339 116.956 115.700 -0.138 0.000 2.535 42 S HA 0.094 4.560 4.470 -0.006 0.000 0.214 42 S C 0.382 174.893 174.600 -0.147 0.000 0.980 42 S CA -0.344 57.775 58.200 -0.134 0.000 0.907 42 S CB 0.205 63.345 63.200 -0.099 0.000 0.790 42 S HN 0.495 nan 8.310 nan 0.000 0.510 43 N N 1.057 119.681 118.700 -0.127 0.000 2.381 43 N HA 0.425 5.162 4.740 -0.006 0.000 0.294 43 N C -1.225 174.183 175.510 -0.170 0.000 1.216 43 N CA -0.604 52.360 53.050 -0.144 0.000 0.803 43 N CB 0.580 39.069 38.487 0.003 0.000 1.372 43 N HN 0.221 nan 8.380 nan 0.000 0.500 44 H N -0.301 118.777 119.070 0.013 0.000 2.679 44 H HA 0.258 4.810 4.556 -0.006 0.000 0.369 44 H C -1.489 173.871 175.328 0.053 0.000 1.178 44 H CA -0.574 55.469 56.048 -0.009 0.000 1.419 44 H CB -0.040 29.701 29.762 -0.035 0.000 1.458 44 H HN 0.388 nan 8.280 nan 0.000 0.605 45 P HA 0.032 nan 4.420 nan 0.000 0.277 45 P C -0.372 176.853 177.300 -0.125 0.000 1.276 45 P CA -0.488 62.568 63.100 -0.074 0.000 0.788 45 P CB 0.420 31.951 31.700 -0.281 0.000 1.114 46 F N -4.265 115.555 119.950 -0.217 0.000 3.100 46 F HA -0.210 4.313 4.527 -0.006 0.000 0.283 46 F C 0.942 176.616 175.800 -0.211 0.000 0.900 46 F CA 0.162 57.995 58.000 -0.279 0.000 1.010 46 F CB -2.305 36.381 39.000 -0.524 0.000 1.029 46 F HN 0.175 nan 8.300 nan 0.000 0.637 47 L N 0.680 121.849 121.223 -0.091 0.000 2.540 47 L HA 0.370 4.706 4.340 -0.006 0.000 0.276 47 L C 1.422 178.216 176.870 -0.128 0.000 1.212 47 L CA 1.218 55.947 54.840 -0.185 0.000 0.893 47 L CB 0.579 42.369 42.059 -0.449 0.000 1.138 47 L HN 0.616 nan 8.230 nan 0.000 0.491 48 G N 3.467 112.175 108.800 -0.154 0.000 2.199 48 G HA2 -0.288 3.668 3.960 -0.006 0.000 0.254 48 G HA3 -0.288 3.668 3.960 -0.006 0.000 0.254 48 G C -0.081 174.734 174.900 -0.142 0.000 0.982 48 G CA 0.182 45.195 45.100 -0.144 0.000 0.632 48 G HN 0.474 nan 8.290 nan 0.000 0.529 49 L N 0.161 121.321 121.223 -0.104 0.000 2.417 49 L HA 0.634 4.970 4.340 -0.006 0.000 0.268 49 L C 0.678 177.448 176.870 -0.168 0.000 1.158 49 L CA -0.548 54.254 54.840 -0.064 0.000 0.819 49 L CB 0.312 42.352 42.059 -0.032 0.000 1.112 49 L HN 0.226 nan 8.230 nan 0.000 0.458 50 W N 1.732 122.973 121.300 -0.097 0.000 2.251 50 W HA 0.584 5.241 4.660 -0.005 0.000 0.329 50 W C 0.679 177.126 176.519 -0.120 0.000 1.234 50 W CA 0.309 57.586 57.345 -0.114 0.000 1.228 50 W CB 0.961 30.271 29.460 -0.250 0.000 1.135 50 W HN 0.595 nan 8.180 nan 0.000 0.576 51 G N 0.593 109.501 108.800 0.180 0.000 2.488 51 G HA2 0.491 4.447 3.960 -0.006 0.000 0.301 51 G HA3 0.491 4.447 3.960 -0.006 0.000 0.301 51 G C -1.793 173.243 174.900 0.226 0.000 1.339 51 G CA -1.261 43.979 45.100 0.233 0.000 0.803 51 G HN 0.388 nan 8.290 nan 0.000 0.482 52 L N 1.784 123.158 121.223 0.253 0.000 2.436 52 L HA 0.342 4.678 4.340 -0.006 0.000 0.265 52 L C -1.619 175.240 176.870 -0.018 0.000 1.168 52 L CA -1.483 53.331 54.840 -0.042 0.000 0.815 52 L CB 1.016 42.856 42.059 -0.365 0.000 1.109 52 L HN 0.294 nan 8.230 nan 0.000 0.462 53 P HA 0.285 nan 4.420 nan 0.000 0.271 53 P C -0.267 176.980 177.300 -0.089 0.000 1.216 53 P CA 0.086 63.151 63.100 -0.059 0.000 0.771 53 P CB 1.227 32.880 31.700 -0.079 0.000 0.864 54 G N 0.050 108.806 108.800 -0.074 0.000 2.313 54 G HA2 0.571 4.527 3.960 -0.006 0.000 0.296 54 G HA3 0.571 4.527 3.960 -0.006 0.000 0.296 54 G C -0.920 173.916 174.900 -0.106 0.000 1.356 54 G CA 0.156 45.194 45.100 -0.103 0.000 0.833 54 G HN 0.806 nan 8.290 nan 0.000 0.552 55 G N -1.754 106.946 108.800 -0.167 0.000 2.368 55 G HA2 0.521 4.478 3.960 -0.006 0.000 0.269 55 G HA3 0.521 4.478 3.960 -0.006 0.000 0.269 55 G C -1.250 173.488 174.900 -0.271 0.000 1.291 55 G CA -0.599 44.347 45.100 -0.256 0.000 0.903 55 G HN 0.958 nan 8.290 nan 0.000 0.483 56 F N 0.939 120.881 119.950 -0.014 0.000 2.418 56 F HA 0.538 5.061 4.527 -0.006 0.000 0.341 56 F C 1.467 177.258 175.800 -0.015 0.000 1.120 56 F CA -0.240 57.754 58.000 -0.010 0.000 1.232 56 F CB 0.703 39.701 39.000 -0.004 0.000 1.175 56 F HN 0.240 nan 8.300 nan 0.000 0.569 57 I N 2.233 122.912 120.570 0.180 0.000 2.710 57 I HA -0.052 4.114 4.170 -0.006 0.000 0.286 57 I C 0.074 176.247 176.117 0.093 0.000 1.181 57 I CA 0.487 61.844 61.300 0.096 0.000 1.430 57 I CB 0.210 38.254 38.000 0.074 0.000 1.367 57 I HN 0.466 nan 8.210 nan 0.000 0.577 58 D N 6.296 126.726 120.400 0.051 0.000 2.460 58 D HA 0.130 4.766 4.640 -0.006 0.000 0.232 58 D C 0.709 177.019 176.300 0.017 0.000 1.079 58 D CA -0.353 53.666 54.000 0.032 0.000 0.864 58 D CB 0.882 41.696 40.800 0.024 0.000 1.048 58 D HN 0.500 nan 8.370 nan 0.000 0.523 59 E N 1.259 121.468 120.200 0.014 0.000 2.401 59 E HA -0.103 4.243 4.350 -0.006 0.000 0.199 59 E C 1.023 177.625 176.600 0.002 0.000 1.023 59 E CA 0.758 57.163 56.400 0.008 0.000 0.859 59 E CB 0.299 30.003 29.700 0.007 0.000 0.780 59 E HN 0.404 nan 8.360 nan 0.000 0.523 60 T N -0.160 114.395 114.554 0.001 0.000 3.023 60 T HA -0.072 4.274 4.350 -0.006 0.000 0.266 60 T C 1.870 176.568 174.700 -0.003 0.000 1.093 60 T CA 1.211 63.310 62.100 -0.002 0.000 1.129 60 T CB -0.002 68.864 68.868 -0.003 0.000 0.899 60 T HN 0.483 nan 8.240 nan 0.000 0.491 61 C N -0.867 118.432 119.300 -0.003 0.000 3.919 61 C HA 0.393 4.849 4.460 -0.006 0.000 0.422 61 C C -0.314 174.670 174.990 -0.010 0.000 1.533 61 C CA -0.908 58.106 59.018 -0.006 0.000 2.014 61 C CB -0.054 27.682 27.740 -0.008 0.000 2.967 61 C HN 0.104 nan 8.230 nan 0.000 0.692 62 D N 2.145 122.540 120.400 -0.008 0.000 2.233 62 D HA 0.283 4.919 4.640 -0.006 0.000 0.240 62 D C 0.318 176.613 176.300 -0.008 0.000 1.074 62 D CA -0.003 53.989 54.000 -0.013 0.000 0.838 62 D CB 1.374 42.167 40.800 -0.012 0.000 1.124 62 D HN 0.495 nan 8.370 nan 0.000 0.475 63 E N 0.182 120.375 120.200 -0.011 0.000 2.415 63 E HA 0.054 4.400 4.350 -0.006 0.000 0.197 63 E C 0.416 177.014 176.600 -0.004 0.000 1.007 63 E CA 0.100 56.496 56.400 -0.006 0.000 0.890 63 E CB 0.506 30.202 29.700 -0.007 0.000 0.891 63 E HN 0.440 nan 8.360 nan 0.000 0.496 64 S N -1.210 114.485 115.700 -0.009 0.000 2.656 64 S HA 0.304 4.770 4.470 -0.006 0.000 0.273 64 S C 0.550 175.144 174.600 -0.009 0.000 1.168 64 S CA -0.810 57.389 58.200 -0.002 0.000 0.817 64 S CB 0.776 63.975 63.200 -0.001 0.000 1.146 64 S HN 0.013 nan 8.310 nan 0.000 0.475 65 L N 0.808 122.041 121.223 0.017 0.000 2.083 65 L HA -0.047 4.289 4.340 -0.006 0.000 0.209 65 L C 2.847 179.659 176.870 -0.097 0.000 1.083 65 L CA 2.039 56.892 54.840 0.022 0.000 0.752 65 L CB -0.517 41.626 42.059 0.140 0.000 0.899 65 L HN 0.969 nan 8.230 nan 0.000 0.433 66 E N -0.035 120.117 120.200 -0.080 0.000 2.110 66 E HA -0.262 4.084 4.350 -0.006 0.000 0.193 66 E C 2.183 178.661 176.600 -0.204 0.000 0.988 66 E CA 1.189 57.466 56.400 -0.206 0.000 0.804 66 E CB 0.075 29.730 29.700 -0.075 0.000 0.745 66 E HN 0.519 nan 8.360 nan 0.000 0.458 67 Q N -0.360 119.369 119.800 -0.118 0.000 2.079 67 Q HA -0.111 4.225 4.340 -0.006 0.000 0.200 67 Q C 2.258 178.192 176.000 -0.110 0.000 0.974 67 Q CA 1.823 57.569 55.803 -0.096 0.000 0.840 67 Q CB -0.008 28.697 28.738 -0.055 0.000 0.898 67 Q HN 0.318 nan 8.270 nan 0.000 0.430 68 T N 0.823 115.312 114.554 -0.108 0.000 2.635 68 T HA -0.170 4.176 4.350 -0.006 0.000 0.267 68 T C 1.912 176.515 174.700 -0.161 0.000 1.040 68 T CA 1.495 63.533 62.100 -0.104 0.000 1.156 68 T CB -0.511 68.312 68.868 -0.075 0.000 0.863 68 T HN 0.116 nan 8.240 nan 0.000 0.430 69 V N 1.082 120.825 119.914 -0.285 0.000 2.427 69 V HA -0.028 4.088 4.120 -0.006 0.000 0.248 69 V C 2.306 178.246 176.094 -0.258 0.000 1.051 69 V CA 1.304 63.394 62.300 -0.350 0.000 1.048 69 V CB -0.530 30.851 31.823 -0.736 0.000 0.666 69 V HN 0.467 nan 8.190 nan 0.000 0.456 70 L N -0.194 120.888 121.223 -0.236 0.000 2.046 70 L HA -0.188 4.149 4.340 -0.006 0.000 0.208 70 L C 2.729 179.535 176.870 -0.107 0.000 1.077 70 L CA 2.212 56.961 54.840 -0.152 0.000 0.747 70 L CB -0.658 41.325 42.059 -0.127 0.000 0.896 70 L HN 0.320 nan 8.230 nan 0.000 0.432 71 R N 0.466 120.907 120.500 -0.098 0.000 2.066 71 R HA -0.153 4.183 4.340 -0.006 0.000 0.232 71 R C 2.361 178.621 176.300 -0.067 0.000 1.131 71 R CA 1.208 57.267 56.100 -0.068 0.000 0.955 71 R CB 0.017 30.285 30.300 -0.053 0.000 0.851 71 R HN 0.188 nan 8.270 nan 0.000 0.432 72 K N 0.678 121.029 120.400 -0.081 0.000 2.074 72 K HA -0.185 4.131 4.320 -0.006 0.000 0.209 72 K C 2.187 178.739 176.600 -0.080 0.000 1.048 72 K CA 1.355 57.597 56.287 -0.076 0.000 0.926 72 K CB -0.364 32.081 32.500 -0.091 0.000 0.713 72 K HN 0.328 nan 8.250 nan 0.000 0.444 73 L N 0.395 121.562 121.223 -0.093 0.000 2.072 73 L HA -0.108 4.228 4.340 -0.006 0.000 0.205 73 L C 2.631 179.458 176.870 -0.071 0.000 1.079 73 L CA 1.033 55.821 54.840 -0.087 0.000 0.752 73 L CB -0.533 41.474 42.059 -0.086 0.000 0.906 73 L HN 0.130 nan 8.230 nan 0.000 0.436 74 A N -0.237 122.547 122.820 -0.060 0.000 1.930 74 A HA -0.192 4.124 4.320 -0.006 0.000 0.217 74 A C 2.080 179.638 177.584 -0.042 0.000 1.175 74 A CA 1.277 53.288 52.037 -0.045 0.000 0.627 74 A CB -0.397 18.581 19.000 -0.037 0.000 0.815 74 A HN 0.420 nan 8.150 nan 0.000 0.443 75 E N -0.407 119.767 120.200 -0.043 0.000 2.219 75 E HA -0.192 4.154 4.350 -0.006 0.000 0.198 75 E C 1.522 178.097 176.600 -0.043 0.000 0.998 75 E CA 1.146 57.524 56.400 -0.037 0.000 0.818 75 E CB 0.043 29.724 29.700 -0.033 0.000 0.741 75 E HN 0.395 nan 8.360 nan 0.000 0.477 76 K N -0.823 119.542 120.400 -0.058 0.000 2.329 76 K HA 0.040 4.356 4.320 -0.006 0.000 0.198 76 K C 2.119 178.666 176.600 -0.088 0.000 1.085 76 K CA 1.260 57.504 56.287 -0.071 0.000 0.961 76 K CB 0.236 32.685 32.500 -0.084 0.000 0.971 76 K HN 0.178 nan 8.250 nan 0.000 0.502 77 T N -2.281 112.221 114.554 -0.087 0.000 3.014 77 T HA 0.365 4.711 4.350 -0.006 0.000 0.250 77 T C 1.245 175.917 174.700 -0.047 0.000 1.060 77 T CA 0.740 62.786 62.100 -0.089 0.000 1.040 77 T CB 0.307 69.125 68.868 -0.084 0.000 0.971 77 T HN 0.140 nan 8.240 nan 0.000 0.497 78 A N -0.064 122.734 122.820 -0.036 0.000 3.132 78 A HA -0.092 4.224 4.320 -0.006 0.000 0.266 78 A C 0.391 177.971 177.584 -0.006 0.000 1.216 78 A CA 1.093 53.118 52.037 -0.019 0.000 0.985 78 A CB -2.442 16.549 19.000 -0.015 0.000 1.102 78 A HN 0.847 nan 8.150 nan 0.000 0.833 79 V N 0.062 119.975 119.914 -0.003 0.000 2.638 79 V HA 0.500 4.616 4.120 -0.006 0.000 0.306 79 V C 0.329 176.432 176.094 0.015 0.000 1.052 79 V CA -0.472 61.839 62.300 0.019 0.000 0.885 79 V CB 1.944 33.795 31.823 0.046 0.000 0.999 79 V HN 0.466 nan 8.190 nan 0.000 0.424 80 V N 7.400 127.324 119.914 0.017 0.000 2.439 80 V HA 0.219 4.335 4.120 -0.006 0.000 0.271 80 V C -1.556 174.558 176.094 0.033 0.000 1.040 80 V CA -1.078 61.226 62.300 0.007 0.000 1.002 80 V CB 1.001 32.823 31.823 -0.002 0.000 1.000 80 V HN 0.786 nan 8.190 nan 0.000 0.477 81 P HA 0.178 nan 4.420 nan 0.000 0.269 81 P C -2.058 175.275 177.300 0.054 0.000 1.209 81 P CA -1.361 61.785 63.100 0.077 0.000 0.776 81 P CB 0.447 32.193 31.700 0.077 0.000 0.876 82 P HA -0.038 nan 4.420 nan 0.000 0.233 82 P C -0.231 176.962 177.300 -0.178 0.000 1.167 82 P CA 1.090 64.217 63.100 0.044 0.000 0.770 82 P CB 0.106 31.956 31.700 0.249 0.000 0.837 83 Y N -0.092 120.049 120.300 -0.265 0.000 2.470 83 Y HA 0.629 5.175 4.550 -0.006 0.000 0.341 83 Y C -1.508 174.329 175.900 -0.105 0.000 1.021 83 Y CA -1.389 56.495 58.100 -0.360 0.000 1.025 83 Y CB 1.503 39.606 38.460 -0.595 0.000 1.266 83 Y HN -0.252 nan 8.280 nan 0.000 0.448 84 I N 5.012 125.119 120.570 -0.772 0.000 2.722 84 I HA 0.465 4.631 4.170 -0.006 0.000 0.292 84 I C -1.960 173.813 176.117 -0.575 0.000 1.267 84 I CA -0.080 60.955 61.300 -0.442 0.000 1.036 84 I CB 1.983 39.869 38.000 -0.190 0.000 1.281 84 I HN 0.768 nan 8.210 nan 0.000 0.423 85 E N 6.037 126.074 120.200 -0.273 0.000 2.321 85 E HA 0.275 4.621 4.350 -0.006 0.000 0.278 85 E C -1.553 175.019 176.600 -0.046 0.000 0.902 85 E CA -0.714 55.601 56.400 -0.143 0.000 0.758 85 E CB 1.846 31.484 29.700 -0.103 0.000 1.213 85 E HN 0.690 nan 8.360 nan 0.000 0.426 86 Q N 3.228 122.907 119.800 -0.202 0.000 2.330 86 Q HA 0.037 4.373 4.340 -0.006 0.000 0.279 86 Q C 0.120 175.931 176.000 -0.316 0.000 1.024 86 Q CA 0.073 55.496 55.803 -0.632 0.000 0.900 86 Q CB 0.902 29.264 28.738 -0.627 0.000 1.221 86 Q HN 0.634 nan 8.270 nan 0.000 0.396 87 L N 4.771 125.804 121.223 -0.317 0.000 2.356 87 L HA 0.274 4.611 4.340 -0.006 0.000 0.193 87 L C -0.123 176.679 176.870 -0.114 0.000 1.087 87 L CA 1.103 55.865 54.840 -0.131 0.000 0.817 87 L CB 0.663 42.687 42.059 -0.058 0.000 1.035 87 L HN 0.962 nan 8.230 nan 0.000 0.482 88 C N -3.666 115.550 119.300 -0.141 0.000 3.197 88 C HA 0.617 5.073 4.460 -0.006 0.000 0.343 88 C C -0.524 174.410 174.990 -0.094 0.000 1.291 88 C CA -0.717 58.246 59.018 -0.091 0.000 1.191 88 C CB 0.713 28.425 27.740 -0.048 0.000 1.444 88 C HN 0.268 nan 8.230 nan 0.000 0.468 89 T N 1.726 116.245 114.554 -0.058 0.000 2.792 89 T HA 0.658 5.005 4.350 -0.006 0.000 0.280 89 T C -0.392 174.300 174.700 -0.013 0.000 0.990 89 T CA -0.340 61.739 62.100 -0.035 0.000 0.960 89 T CB 1.441 70.299 68.868 -0.016 0.000 0.939 89 T HN 0.831 nan 8.240 nan 0.000 0.439 90 V N 2.427 122.331 119.914 -0.016 0.000 2.483 90 V HA 0.903 5.019 4.120 -0.006 0.000 0.295 90 V C 0.495 176.581 176.094 -0.012 0.000 1.035 90 V CA -0.570 61.719 62.300 -0.020 0.000 0.896 90 V CB 1.724 33.526 31.823 -0.034 0.000 0.986 90 V HN 1.077 nan 8.190 nan 0.000 0.447 91 G N 3.711 112.497 108.800 -0.024 0.000 2.734 91 G HA2 0.691 4.647 3.960 -0.006 0.000 0.293 91 G HA3 0.691 4.647 3.960 -0.006 0.000 0.293 91 G C -1.359 173.302 174.900 -0.398 0.000 1.422 91 G CA -0.595 44.481 45.100 -0.040 0.000 1.177 91 G HN 0.956 nan 8.290 nan 0.000 0.565 92 N N -0.304 117.875 118.700 -0.868 0.000 3.261 92 N HA 0.300 5.036 4.740 -0.006 0.000 0.248 92 N C -0.070 174.630 175.510 -1.349 0.000 1.498 92 N CA -0.829 51.491 53.050 -1.216 0.000 0.884 92 N CB 0.658 38.842 38.487 -0.505 0.000 1.428 92 N HN 0.280 nan 8.380 nan 0.000 0.517 93 N N -1.649 116.406 118.700 -1.074 0.000 2.268 93 N HA 0.111 4.848 4.740 -0.006 0.000 0.204 93 N C -0.128 175.225 175.510 -0.262 0.000 1.124 93 N CA 0.366 53.028 53.050 -0.646 0.000 0.838 93 N CB -0.062 38.190 38.487 -0.392 0.000 0.994 93 N HN 0.589 nan 8.380 nan 0.000 0.489 94 S N -0.207 115.354 115.700 -0.233 0.000 2.604 94 S HA 0.105 4.572 4.470 -0.006 0.000 0.235 94 S C 1.523 176.101 174.600 -0.036 0.000 1.043 94 S CA -0.609 57.532 58.200 -0.098 0.000 0.997 94 S CB -0.090 63.063 63.200 -0.079 0.000 0.956 94 S HN 0.383 nan 8.310 nan 0.000 0.535 95 R N 0.733 121.201 120.500 -0.054 0.000 2.240 95 R HA 0.271 4.607 4.340 -0.006 0.000 0.203 95 R C -0.247 176.164 176.300 0.186 0.000 1.011 95 R CA 0.566 56.689 56.100 0.039 0.000 1.007 95 R CB -0.233 30.064 30.300 -0.005 0.000 0.911 95 R HN 0.294 nan 8.270 nan 0.000 0.468 96 D N -0.388 120.097 120.400 0.142 0.000 2.787 96 D HA 0.317 4.953 4.640 -0.006 0.000 0.246 96 D C -0.057 176.333 176.300 0.151 0.000 1.150 96 D CA -0.460 53.696 54.000 0.259 0.000 0.864 96 D CB 2.229 43.156 40.800 0.213 0.000 1.481 96 D HN 0.026 nan 8.370 nan 0.000 0.509 97 A N 4.036 126.944 122.820 0.147 0.000 2.014 97 A HA -0.075 4.241 4.320 -0.006 0.000 0.218 97 A C 1.887 179.508 177.584 0.060 0.000 1.163 97 A CA 0.850 52.924 52.037 0.063 0.000 0.652 97 A CB -0.088 18.913 19.000 0.002 0.000 0.808 97 A HN 0.624 nan 8.150 nan 0.000 0.449 98 R N -0.967 119.588 120.500 0.091 0.000 2.152 98 R HA 0.181 4.517 4.340 -0.006 0.000 0.232 98 R C 1.215 177.573 176.300 0.096 0.000 1.117 98 R CA 0.741 56.895 56.100 0.089 0.000 0.981 98 R CB -0.136 30.234 30.300 0.117 0.000 0.870 98 R HN 0.605 nan 8.270 nan 0.000 0.451 99 G N -1.052 107.810 108.800 0.104 0.000 2.347 99 G HA2 -0.108 3.848 3.960 -0.006 0.000 0.224 99 G HA3 -0.108 3.848 3.960 -0.006 0.000 0.224 99 G C -1.790 173.188 174.900 0.130 0.000 1.318 99 G CA -0.882 44.293 45.100 0.125 0.000 1.016 99 G HN 0.167 nan 8.290 nan 0.000 0.469 100 W N 1.561 122.888 121.300 0.044 0.000 2.251 100 W HA 0.578 5.234 4.660 -0.006 0.000 0.327 100 W C 0.672 177.212 176.519 0.035 0.000 1.361 100 W CA 1.452 58.819 57.345 0.036 0.000 1.234 100 W CB 1.277 30.754 29.460 0.029 0.000 1.212 100 W HN 0.559 nan 8.180 nan 0.000 0.557 101 S N 3.508 119.315 115.700 0.178 0.000 2.575 101 S HA 0.694 5.160 4.470 -0.006 0.000 0.278 101 S C -1.612 173.043 174.600 0.091 0.000 1.139 101 S CA -0.722 57.540 58.200 0.104 0.000 0.954 101 S CB 0.839 64.024 63.200 -0.025 0.000 1.054 101 S HN 0.152 nan 8.310 nan 0.000 0.483 102 V N 3.486 123.468 119.914 0.113 0.000 2.588 102 V HA 0.688 4.804 4.120 -0.006 0.000 0.304 102 V C -0.037 176.055 176.094 -0.004 0.000 1.042 102 V CA -0.569 61.787 62.300 0.094 0.000 0.877 102 V CB 1.840 33.766 31.823 0.172 0.000 0.996 102 V HN 0.855 nan 8.190 nan 0.000 0.425 103 T N 4.015 118.551 114.554 -0.030 0.000 2.879 103 T HA 0.542 4.888 4.350 -0.006 0.000 0.290 103 T C -0.847 173.833 174.700 -0.033 0.000 0.993 103 T CA -0.288 61.775 62.100 -0.061 0.000 0.975 103 T CB 1.268 70.071 68.868 -0.109 0.000 0.981 103 T HN 0.378 nan 8.240 nan 0.000 0.439 104 V N 5.047 124.956 119.914 -0.009 0.000 2.389 104 V HA 0.335 4.451 4.120 -0.006 0.000 0.264 104 V C 0.822 176.934 176.094 0.030 0.000 1.049 104 V CA -0.861 61.441 62.300 0.003 0.000 0.932 104 V CB 0.436 32.301 31.823 0.071 0.000 1.011 104 V HN 0.996 nan 8.190 nan 0.000 0.475 105 C N 6.505 125.765 119.300 -0.066 0.000 2.365 105 C HA 0.713 5.169 4.460 -0.006 0.000 0.351 105 C C -0.363 174.542 174.990 -0.142 0.000 1.240 105 C CA -0.573 58.423 59.018 -0.037 0.000 2.062 105 C CB 0.089 27.788 27.740 -0.068 0.000 2.387 105 C HN 0.799 nan 8.230 nan 0.000 0.537 106 Y N 2.051 122.309 120.300 -0.070 0.000 2.509 106 Y HA 0.483 5.028 4.550 -0.007 0.000 0.341 106 Y C 0.830 176.711 175.900 -0.031 0.000 1.038 106 Y CA -0.527 57.541 58.100 -0.053 0.000 1.089 106 Y CB 1.905 40.321 38.460 -0.074 0.000 1.241 106 Y HN 0.504 nan 8.280 nan 0.000 0.468 107 T N 1.896 116.538 114.554 0.147 0.000 2.859 107 T HA 0.807 5.154 4.350 -0.006 0.000 0.281 107 T C -0.799 174.021 174.700 0.201 0.000 1.005 107 T CA -0.616 61.595 62.100 0.184 0.000 1.025 107 T CB 1.182 70.222 68.868 0.287 0.000 0.977 107 T HN 0.726 nan 8.240 nan 0.000 0.458 108 A N 2.601 125.551 122.820 0.217 0.000 2.539 108 A HA 0.877 5.193 4.320 -0.006 0.000 0.296 108 A C -1.681 176.117 177.584 0.357 0.000 1.073 108 A CA -0.750 51.430 52.037 0.239 0.000 0.700 108 A CB 1.258 20.322 19.000 0.107 0.000 1.296 108 A HN 0.756 nan 8.150 nan 0.000 0.405 109 L N 1.573 123.038 121.223 0.403 0.000 2.401 109 L HA 0.861 5.197 4.340 -0.006 0.000 0.266 109 L C -0.285 176.793 176.870 0.347 0.000 0.991 109 L CA -0.523 54.555 54.840 0.397 0.000 0.818 109 L CB 2.131 44.416 42.059 0.377 0.000 1.321 109 L HN 1.032 nan 8.230 nan 0.000 0.413 110 M N 0.528 120.334 119.600 0.343 0.000 2.773 110 M HA 0.559 5.035 4.480 -0.006 0.000 0.270 110 M C -0.879 175.577 176.300 0.261 0.000 1.238 110 M CA -0.656 54.830 55.300 0.310 0.000 0.832 110 M CB 2.284 35.070 32.600 0.309 0.000 1.672 110 M HN 0.454 nan 8.290 nan 0.000 0.480 111 S N 0.374 116.212 115.700 0.230 0.000 2.584 111 S HA 0.235 4.701 4.470 -0.006 0.000 0.273 111 S C 0.507 175.195 174.600 0.147 0.000 1.311 111 S CA -0.380 57.928 58.200 0.179 0.000 1.034 111 S CB 0.745 64.056 63.200 0.185 0.000 0.939 111 S HN 0.844 nan 8.310 nan 0.000 0.513 112 Y N 2.868 123.097 120.300 -0.119 0.000 2.114 112 Y HA -0.210 4.336 4.550 -0.006 0.000 0.282 112 Y C 2.384 178.250 175.900 -0.056 0.000 1.165 112 Y CA 2.300 60.209 58.100 -0.318 0.000 1.148 112 Y CB -0.478 37.650 38.460 -0.553 0.000 0.972 112 Y HN 0.783 nan 8.280 nan 0.000 0.504 113 Q N -0.172 119.682 119.800 0.090 0.000 2.230 113 Q HA -0.009 4.327 4.340 -0.006 0.000 0.202 113 Q C 2.385 178.409 176.000 0.040 0.000 0.963 113 Q CA 1.201 57.042 55.803 0.063 0.000 0.866 113 Q CB -0.380 28.441 28.738 0.139 0.000 0.931 113 Q HN 0.573 nan 8.270 nan 0.000 0.452 114 A N 0.052 122.922 122.820 0.083 0.000 1.969 114 A HA -0.160 4.157 4.320 -0.006 0.000 0.218 114 A C 2.108 179.733 177.584 0.069 0.000 1.169 114 A CA 1.507 53.598 52.037 0.089 0.000 0.635 114 A CB -0.590 18.484 19.000 0.124 0.000 0.810 114 A HN 0.643 nan 8.150 nan 0.000 0.445 115 C N -3.075 116.274 119.300 0.081 0.000 3.580 115 C HA 0.371 4.827 4.460 -0.006 0.000 0.337 115 C C 2.222 177.205 174.990 -0.012 0.000 1.412 115 C CA 0.648 59.695 59.018 0.049 0.000 1.797 115 C CB -0.295 27.488 27.740 0.072 0.000 2.470 115 C HN 0.487 nan 8.230 nan 0.000 0.691 116 Q N 3.147 122.895 119.800 -0.086 0.000 2.084 116 Q HA -0.101 4.235 4.340 -0.006 0.000 0.202 116 Q C 1.885 177.825 176.000 -0.100 0.000 0.978 116 Q CA 2.772 58.446 55.803 -0.215 0.000 0.844 116 Q CB -0.840 27.484 28.738 -0.690 0.000 0.898 116 Q HN 0.860 nan 8.270 nan 0.000 0.426 117 I N -1.643 118.891 120.570 -0.060 0.000 2.800 117 I HA -0.209 3.957 4.170 -0.006 0.000 0.266 117 I C 1.535 177.643 176.117 -0.016 0.000 1.249 117 I CA 1.292 62.581 61.300 -0.018 0.000 1.458 117 I CB -0.359 37.643 38.000 0.003 0.000 1.093 117 I HN 0.176 nan 8.210 nan 0.000 0.466 118 Q N 1.454 121.238 119.800 -0.027 0.000 2.471 118 Q HA 0.231 4.567 4.340 -0.006 0.000 0.241 118 Q C 2.289 178.266 176.000 -0.038 0.000 0.886 118 Q CA 0.816 56.603 55.803 -0.026 0.000 0.953 118 Q CB 0.314 29.037 28.738 -0.024 0.000 1.108 118 Q HN 0.755 nan 8.270 nan 0.000 0.575 119 I N -2.289 118.244 120.570 -0.062 0.000 3.728 119 I HA 0.306 4.472 4.170 -0.006 0.000 0.307 119 I C 2.022 178.114 176.117 -0.042 0.000 1.276 119 I CA 0.364 61.621 61.300 -0.072 0.000 1.285 119 I CB -0.025 37.885 38.000 -0.150 0.000 1.038 119 I HN -0.107 nan 8.210 nan 0.000 0.445 120 A N 2.102 124.904 122.820 -0.030 0.000 1.940 120 A HA -0.188 4.128 4.320 -0.006 0.000 0.219 120 A C 2.466 180.049 177.584 -0.001 0.000 1.176 120 A CA 2.115 54.147 52.037 -0.009 0.000 0.631 120 A CB -0.841 18.158 19.000 -0.001 0.000 0.814 120 A HN 0.666 nan 8.150 nan 0.000 0.446 121 S N -1.662 114.035 115.700 -0.004 0.000 2.593 121 S HA 0.300 4.766 4.470 -0.006 0.000 0.217 121 S C 0.301 174.903 174.600 0.003 0.000 0.966 121 S CA 0.353 58.554 58.200 0.001 0.000 0.914 121 S CB -0.249 62.950 63.200 -0.001 0.000 0.776 121 S HN 0.541 nan 8.310 nan 0.000 0.523 122 V N 2.654 122.570 119.914 0.003 0.000 2.409 122 V HA 0.527 4.643 4.120 -0.006 0.000 0.291 122 V C 1.033 177.149 176.094 0.036 0.000 1.020 122 V CA -0.085 62.220 62.300 0.009 0.000 0.848 122 V CB 1.675 33.494 31.823 -0.007 0.000 0.990 122 V HN 0.461 nan 8.190 nan 0.000 0.430 123 S N 3.159 118.885 115.700 0.042 0.000 2.461 123 S HA -0.066 4.400 4.470 -0.006 0.000 0.228 123 S C 1.027 175.708 174.600 0.135 0.000 1.005 123 S CA 0.958 59.208 58.200 0.083 0.000 0.942 123 S CB -0.163 63.073 63.200 0.059 0.000 0.776 123 S HN 0.946 nan 8.310 nan 0.000 0.514 124 D N 0.872 121.302 120.400 0.050 0.000 2.340 124 D HA 0.158 4.794 4.640 -0.006 0.000 0.217 124 D C -0.014 176.303 176.300 0.028 0.000 1.081 124 D CA -0.152 53.809 54.000 -0.065 0.000 0.842 124 D CB 0.190 40.903 40.800 -0.144 0.000 0.934 124 D HN 0.333 nan 8.370 nan 0.000 0.511 125 V N 0.671 120.692 119.914 0.178 0.000 2.638 125 V HA 0.496 4.612 4.120 -0.006 0.000 0.306 125 V C -0.435 175.774 176.094 0.192 0.000 1.052 125 V CA -0.952 61.460 62.300 0.188 0.000 0.885 125 V CB 2.086 33.911 31.823 0.003 0.000 0.999 125 V HN 0.307 nan 8.190 nan 0.000 0.424 126 K N 2.844 123.374 120.400 0.216 0.000 2.587 126 K HA 0.402 4.718 4.320 -0.006 0.000 0.276 126 K C -1.876 174.710 176.600 -0.024 0.000 0.956 126 K CA -0.891 55.379 56.287 -0.029 0.000 0.857 126 K CB 1.462 33.857 32.500 -0.174 0.000 1.431 126 K HN 0.461 nan 8.250 nan 0.000 0.420 127 W N 1.923 123.221 121.300 -0.003 0.000 2.303 127 W HA 0.269 4.926 4.660 -0.004 0.000 0.318 127 W C -0.604 175.896 176.519 -0.032 0.000 1.362 127 W CA -0.126 57.271 57.345 0.087 0.000 1.234 127 W CB 0.478 30.032 29.460 0.156 0.000 1.248 127 W HN 0.379 nan 8.180 nan 0.000 0.546 128 W N 4.504 125.963 121.300 0.265 0.000 2.689 128 W HA 0.374 5.032 4.660 -0.003 0.000 0.340 128 W C -2.044 174.563 176.519 0.148 0.000 1.060 128 W CA -2.723 54.687 57.345 0.108 0.000 1.218 128 W CB 0.526 29.981 29.460 -0.009 0.000 1.410 128 W HN 0.027 nan 8.180 nan 0.000 0.528 129 P HA -0.097 nan 4.420 nan 0.000 0.262 129 P C 0.796 178.228 177.300 0.220 0.000 1.199 129 P CA 0.136 63.360 63.100 0.207 0.000 0.763 129 P CB 0.529 32.310 31.700 0.136 0.000 0.790 130 L N 5.639 126.983 121.223 0.201 0.000 2.042 130 L HA -0.191 4.145 4.340 -0.006 0.000 0.210 130 L C 2.109 179.056 176.870 0.128 0.000 1.076 130 L CA 2.271 57.230 54.840 0.198 0.000 0.749 130 L CB -1.455 40.731 42.059 0.212 0.000 0.893 130 L HN 0.388 nan 8.230 nan 0.000 0.432 131 A N -0.929 121.948 122.820 0.094 0.000 1.940 131 A HA -0.218 4.098 4.320 -0.006 0.000 0.219 131 A C 1.970 179.591 177.584 0.061 0.000 1.176 131 A CA 1.930 54.005 52.037 0.062 0.000 0.631 131 A CB -0.733 18.293 19.000 0.043 0.000 0.814 131 A HN 0.541 nan 8.150 nan 0.000 0.446 132 D N -0.396 120.055 120.400 0.085 0.000 2.123 132 D HA -0.063 4.573 4.640 -0.006 0.000 0.200 132 D C 2.092 178.416 176.300 0.041 0.000 0.976 132 D CA 1.330 55.379 54.000 0.082 0.000 0.831 132 D CB -0.445 40.442 40.800 0.145 0.000 0.974 132 D HN 0.218 nan 8.370 nan 0.000 0.469 133 V N 1.306 121.248 119.914 0.045 0.000 2.407 133 V HA -0.204 3.912 4.120 -0.006 0.000 0.248 133 V C 2.568 178.648 176.094 -0.024 0.000 1.055 133 V CA 1.033 63.306 62.300 -0.046 0.000 1.049 133 V CB -0.540 31.274 31.823 -0.015 0.000 0.662 133 V HN 0.218 nan 8.190 nan 0.000 0.455 134 L N -0.364 120.874 121.223 0.024 0.000 2.349 134 L HA -0.221 4.115 4.340 -0.006 0.000 0.220 134 L C 2.169 179.042 176.870 0.005 0.000 1.130 134 L CA 1.406 56.260 54.840 0.024 0.000 0.791 134 L CB -0.408 41.674 42.059 0.039 0.000 0.918 134 L HN 0.464 nan 8.230 nan 0.000 0.444 135 Q N -1.287 118.511 119.800 -0.003 0.000 2.219 135 Q HA 0.252 4.588 4.340 -0.006 0.000 0.209 135 Q C 0.094 176.079 176.000 -0.026 0.000 0.854 135 Q CA -0.166 55.633 55.803 -0.008 0.000 0.960 135 Q CB 0.683 29.423 28.738 0.003 0.000 1.116 135 Q HN 0.429 nan 8.270 nan 0.000 0.500 136 M N 2.207 121.773 119.600 -0.056 0.000 2.367 136 M HA 0.341 4.817 4.480 -0.006 0.000 0.339 136 M C -2.241 174.014 176.300 -0.075 0.000 1.177 136 M CA -2.115 53.132 55.300 -0.088 0.000 1.068 136 M CB 1.059 33.546 32.600 -0.188 0.000 1.602 136 M HN -0.181 nan 8.290 nan 0.000 0.457 137 P HA 0.278 nan 4.420 nan 0.000 0.276 137 P C -1.450 175.800 177.300 -0.084 0.000 1.264 137 P CA 0.253 63.319 63.100 -0.057 0.000 0.769 137 P CB 0.205 31.892 31.700 -0.022 0.000 0.840 138 L N 1.947 123.093 121.223 -0.128 0.000 2.301 138 L HA 0.687 5.023 4.340 -0.006 0.000 0.264 138 L C 0.646 177.298 176.870 -0.365 0.000 1.016 138 L CA -1.603 53.140 54.840 -0.162 0.000 0.821 138 L CB 1.641 43.639 42.059 -0.102 0.000 1.346 138 L HN 0.274 nan 8.230 nan 0.000 0.429 139 A N 1.122 123.666 122.820 -0.460 0.000 2.565 139 A HA 0.343 4.659 4.320 -0.006 0.000 0.237 139 A C 0.189 177.090 177.584 -1.139 0.000 1.053 139 A CA 0.200 51.636 52.037 -1.001 0.000 0.755 139 A CB -0.596 18.033 19.000 -0.619 0.000 0.980 139 A HN 0.605 nan 8.150 nan 0.000 0.506 140 F N -0.104 118.851 119.950 -1.657 0.000 2.216 140 F HA -0.347 4.176 4.527 -0.007 0.000 0.313 140 F C 1.379 176.887 175.800 -0.487 0.000 1.030 140 F CA 2.314 59.779 58.000 -0.891 0.000 0.956 140 F CB -0.862 37.770 39.000 -0.613 0.000 4.025 140 F HN 0.737 nan 8.300 nan 0.000 0.164 141 D N -0.806 119.597 120.400 0.004 0.000 2.559 141 D HA 0.150 4.786 4.640 -0.006 0.000 0.234 141 D C 0.855 177.234 176.300 0.132 0.000 1.226 141 D CA 0.196 54.219 54.000 0.038 0.000 0.830 141 D CB -1.247 39.583 40.800 0.050 0.000 1.028 141 D HN 0.763 nan 8.370 nan 0.000 0.492 142 H N -0.283 118.762 119.070 -0.041 0.000 2.457 142 H HA -0.039 4.513 4.556 -0.007 0.000 0.294 142 H C 1.771 177.078 175.328 -0.036 0.000 1.064 142 H CA 0.309 56.335 56.048 -0.037 0.000 1.330 142 H CB 0.532 30.273 29.762 -0.035 0.000 1.395 142 H HN 0.099 nan 8.280 nan 0.000 0.541 143 L N 1.321 122.588 121.223 0.073 0.000 2.017 143 L HA -0.202 4.134 4.340 -0.006 0.000 0.208 143 L C 2.195 179.088 176.870 0.040 0.000 1.073 143 L CA 1.589 56.449 54.840 0.034 0.000 0.745 143 L CB -0.525 41.534 42.059 -0.000 0.000 0.894 143 L HN 0.212 nan 8.230 nan 0.000 0.432 144 Q N -0.672 119.149 119.800 0.035 0.000 2.096 144 Q HA -0.214 4.122 4.340 -0.006 0.000 0.204 144 Q C 2.306 178.328 176.000 0.036 0.000 0.982 144 Q CA 1.969 57.791 55.803 0.031 0.000 0.850 144 Q CB -0.306 28.446 28.738 0.022 0.000 0.901 144 Q HN 0.555 nan 8.270 nan 0.000 0.422 145 L N 0.209 121.453 121.223 0.035 0.000 2.017 145 L HA -0.213 4.123 4.340 -0.006 0.000 0.208 145 L C 2.382 179.274 176.870 0.037 0.000 1.073 145 L CA 1.036 55.883 54.840 0.013 0.000 0.745 145 L CB -0.479 41.555 42.059 -0.041 0.000 0.894 145 L HN 0.242 nan 8.230 nan 0.000 0.432 146 I N -0.190 120.408 120.570 0.048 0.000 2.226 146 I HA -0.289 3.877 4.170 -0.006 0.000 0.245 146 I C 2.455 178.671 176.117 0.165 0.000 1.100 146 I CA 1.376 62.739 61.300 0.106 0.000 1.374 146 I CB -0.343 37.710 38.000 0.089 0.000 1.057 146 I HN 0.280 nan 8.210 nan 0.000 0.413 147 E N 0.371 120.633 120.200 0.104 0.000 2.058 147 E HA -0.330 4.016 4.350 -0.006 0.000 0.194 147 E C 2.167 178.818 176.600 0.085 0.000 0.997 147 E CA 1.517 57.968 56.400 0.086 0.000 0.801 147 E CB -0.185 29.546 29.700 0.052 0.000 0.746 147 E HN 0.517 nan 8.360 nan 0.000 0.450 148 Q N 0.418 120.263 119.800 0.076 0.000 2.167 148 Q HA -0.121 4.215 4.340 -0.006 0.000 0.202 148 Q C 2.059 178.118 176.000 0.098 0.000 0.970 148 Q CA 1.249 57.092 55.803 0.066 0.000 0.855 148 Q CB -0.058 28.705 28.738 0.042 0.000 0.911 148 Q HN 0.242 nan 8.270 nan 0.000 0.438 149 A N 0.836 123.751 122.820 0.158 0.000 1.898 149 A HA -0.175 4.141 4.320 -0.006 0.000 0.216 149 A C 2.075 179.814 177.584 0.259 0.000 1.181 149 A CA 1.452 53.646 52.037 0.262 0.000 0.620 149 A CB -0.514 18.705 19.000 0.366 0.000 0.819 149 A HN 0.331 nan 8.150 nan 0.000 0.442 150 R N 0.436 121.068 120.500 0.221 0.000 2.073 150 R HA -0.110 4.226 4.340 -0.006 0.000 0.234 150 R C 1.916 178.194 176.300 -0.036 0.000 1.134 150 R CA 2.162 58.249 56.100 -0.021 0.000 0.952 150 R CB -0.779 29.535 30.300 0.024 0.000 0.850 150 R HN 0.652 nan 8.270 nan 0.000 0.433 151 E N -0.376 119.836 120.200 0.020 0.000 2.070 151 E HA -0.284 4.062 4.350 -0.006 0.000 0.197 151 E C 1.981 178.594 176.600 0.021 0.000 1.004 151 E CA 1.679 58.087 56.400 0.014 0.000 0.805 151 E CB -0.155 29.562 29.700 0.029 0.000 0.744 151 E HN 0.169 nan 8.360 nan 0.000 0.451 152 R N 1.126 121.655 120.500 0.047 0.000 2.096 152 R HA -0.096 4.240 4.340 -0.006 0.000 0.235 152 R C 2.146 178.476 176.300 0.051 0.000 1.127 152 R CA 1.155 57.294 56.100 0.065 0.000 0.968 152 R CB -0.644 29.711 30.300 0.093 0.000 0.861 152 R HN 0.179 nan 8.270 nan 0.000 0.440 153 L N 0.178 121.405 121.223 0.007 0.000 2.191 153 L HA -0.147 4.190 4.340 -0.006 0.000 0.212 153 L C 1.884 178.700 176.870 -0.090 0.000 1.103 153 L CA 1.872 56.672 54.840 -0.066 0.000 0.769 153 L CB -0.592 41.332 42.059 -0.225 0.000 0.908 153 L HN 0.379 nan 8.230 nan 0.000 0.438 154 T N -1.023 113.488 114.554 -0.072 0.000 2.708 154 T HA -0.202 4.144 4.350 -0.006 0.000 0.266 154 T C 1.879 176.569 174.700 -0.017 0.000 1.037 154 T CA 1.080 63.142 62.100 -0.064 0.000 1.146 154 T CB -0.083 68.755 68.868 -0.050 0.000 0.865 154 T HN 0.321 nan 8.240 nan 0.000 0.435 155 Q N 1.005 120.835 119.800 0.049 0.000 2.077 155 Q HA -0.108 4.228 4.340 -0.006 0.000 0.206 155 Q C 2.425 178.531 176.000 0.177 0.000 0.989 155 Q CA 1.174 57.069 55.803 0.154 0.000 0.853 155 Q CB -0.335 28.510 28.738 0.178 0.000 0.907 155 Q HN 0.377 nan 8.270 nan 0.000 0.418 156 K N 0.696 121.158 120.400 0.103 0.000 2.113 156 K HA -0.088 4.229 4.320 -0.006 0.000 0.208 156 K C 1.972 178.594 176.600 0.037 0.000 1.047 156 K CA 1.311 57.651 56.287 0.088 0.000 0.928 156 K CB -0.591 31.917 32.500 0.013 0.000 0.716 156 K HN 0.242 nan 8.250 nan 0.000 0.446 157 A N 0.876 123.654 122.820 -0.071 0.000 1.969 157 A HA -0.049 4.267 4.320 -0.006 0.000 0.218 157 A C 2.287 179.891 177.584 0.033 0.000 1.169 157 A CA 0.936 52.908 52.037 -0.110 0.000 0.635 157 A CB -0.424 18.460 19.000 -0.192 0.000 0.810 157 A HN 0.182 nan 8.150 nan 0.000 0.445 158 L N -2.843 118.331 121.223 -0.081 0.000 2.179 158 L HA -0.062 4.274 4.340 -0.006 0.000 0.208 158 L C 1.567 178.142 176.870 -0.492 0.000 1.096 158 L CA 1.084 55.712 54.840 -0.353 0.000 0.779 158 L CB -0.146 41.583 42.059 -0.552 0.000 0.922 158 L HN 0.544 nan 8.230 nan 0.000 0.443 159 Y N -1.723 118.671 120.300 0.158 0.000 2.626 159 Y HA 0.217 4.763 4.550 -0.006 0.000 0.248 159 Y C 0.780 176.968 175.900 0.480 0.000 1.147 159 Y CA -0.403 57.852 58.100 0.259 0.000 1.219 159 Y CB 0.834 39.393 38.460 0.166 0.000 1.279 159 Y HN 0.068 nan 8.280 nan 0.000 0.541 160 S N -1.247 114.796 115.700 0.571 0.000 2.643 160 S HA 0.459 4.925 4.470 -0.006 0.000 0.270 160 S C -0.653 174.271 174.600 0.540 0.000 1.166 160 S CA -0.836 57.709 58.200 0.574 0.000 0.815 160 S CB 0.879 64.281 63.200 0.337 0.000 1.139 160 S HN 0.098 nan 8.310 nan 0.000 0.472 161 L N 1.869 123.348 121.223 0.427 0.000 2.818 161 L HA 0.289 4.625 4.340 -0.006 0.000 0.243 161 L C 1.461 178.403 176.870 0.120 0.000 1.185 161 L CA -0.102 54.928 54.840 0.316 0.000 0.988 161 L CB 0.091 42.265 42.059 0.192 0.000 1.292 161 L HN 0.621 nan 8.230 nan 0.000 0.519 162 V N 1.124 121.092 119.914 0.090 0.000 2.380 162 V HA -0.183 3.933 4.120 -0.006 0.000 0.251 162 V C -0.195 175.847 176.094 -0.087 0.000 1.063 162 V CA 1.944 64.241 62.300 -0.005 0.000 1.055 162 V CB -1.152 30.563 31.823 -0.180 0.000 0.657 162 V HN 0.384 nan 8.190 nan 0.000 0.455 163 P HA -0.175 nan 4.420 nan 0.000 0.218 163 P C 1.665 178.824 177.300 -0.234 0.000 1.146 163 P CA 1.805 64.745 63.100 -0.266 0.000 0.820 163 P CB -0.347 30.998 31.700 -0.593 0.000 0.778 164 G N -1.438 107.205 108.800 -0.262 0.000 2.462 164 G HA2 -0.259 3.697 3.960 -0.006 0.000 0.220 164 G HA3 -0.259 3.697 3.960 -0.006 0.000 0.220 164 G C 1.045 175.709 174.900 -0.395 0.000 1.121 164 G CA 0.303 45.108 45.100 -0.490 0.000 0.758 164 G HN 0.203 nan 8.290 nan 0.000 0.559 165 F N 1.395 121.291 119.950 -0.090 0.000 2.451 165 F HA 0.162 4.685 4.527 -0.006 0.000 0.299 165 F C 2.736 178.566 175.800 0.050 0.000 1.101 165 F CA 0.499 58.511 58.000 0.021 0.000 1.436 165 F CB -0.037 38.995 39.000 0.054 0.000 1.074 165 F HN 0.216 nan 8.300 nan 0.000 0.553 166 A N -0.144 122.757 122.820 0.134 0.000 2.235 166 A HA 0.197 4.513 4.320 -0.006 0.000 0.208 166 A C 0.765 178.408 177.584 0.098 0.000 1.172 166 A CA 0.341 52.457 52.037 0.131 0.000 0.786 166 A CB -0.682 18.378 19.000 0.099 0.000 0.804 166 A HN 0.230 nan 8.150 nan 0.000 0.479 167 L N -0.911 120.325 121.223 0.021 0.000 2.330 167 L HA 0.395 4.731 4.340 -0.006 0.000 0.271 167 L C 0.532 177.492 176.870 0.152 0.000 1.013 167 L CA -0.709 54.152 54.840 0.035 0.000 0.816 167 L CB 1.757 43.691 42.059 -0.207 0.000 1.287 167 L HN 0.036 nan 8.230 nan 0.000 0.435 168 S N 1.211 117.029 115.700 0.197 0.000 2.549 168 S HA 0.074 4.540 4.470 -0.006 0.000 0.286 168 S C -0.294 174.487 174.600 0.302 0.000 1.314 168 S CA -0.504 57.829 58.200 0.221 0.000 1.062 168 S CB 0.120 63.436 63.200 0.194 0.000 0.865 168 S HN 0.424 nan 8.310 nan 0.000 0.498 169 E N 4.486 124.847 120.200 0.267 0.000 2.175 169 E HA 0.402 4.748 4.350 -0.006 0.000 0.278 169 E C -2.214 174.464 176.600 0.129 0.000 0.969 169 E CA -1.895 54.653 56.400 0.247 0.000 0.796 169 E CB 0.656 30.481 29.700 0.207 0.000 1.104 169 E HN 0.482 nan 8.360 nan 0.000 0.395 170 P HA 0.393 nan 4.420 nan 0.000 0.278 170 P C -0.776 176.560 177.300 0.060 0.000 1.258 170 P CA -0.456 62.616 63.100 -0.047 0.000 0.811 170 P CB 0.393 32.025 31.700 -0.114 0.000 1.063 171 F N -2.761 117.248 119.950 0.099 0.000 2.650 171 F HA 0.757 5.278 4.527 -0.009 0.000 0.320 171 F C -0.161 175.739 175.800 0.167 0.000 1.091 171 F CA -1.060 57.004 58.000 0.107 0.000 0.962 171 F CB 0.873 39.927 39.000 0.089 0.000 1.363 171 F HN 0.368 nan 8.300 nan 0.000 0.482 172 T N -0.458 114.351 114.554 0.424 0.000 2.944 172 T HA 0.329 4.675 4.350 -0.006 0.000 0.284 172 T C 0.760 175.714 174.700 0.424 0.000 1.010 172 T CA -0.851 61.463 62.100 0.357 0.000 1.025 172 T CB 1.424 70.414 68.868 0.204 0.000 1.079 172 T HN 0.725 nan 8.240 nan 0.000 0.516 173 L N 1.183 122.608 121.223 0.336 0.000 2.012 173 L HA 0.036 4.372 4.340 -0.006 0.000 0.210 173 L C -0.539 176.439 176.870 0.181 0.000 1.073 173 L CA 2.120 57.097 54.840 0.229 0.000 0.748 173 L CB -2.293 39.849 42.059 0.140 0.000 0.891 173 L HN 0.589 nan 8.230 nan 0.000 0.431 174 P HA -0.201 nan 4.420 nan 0.000 0.215 174 P C 1.551 178.875 177.300 0.039 0.000 1.157 174 P CA 1.305 64.437 63.100 0.053 0.000 0.868 174 P CB 0.045 31.770 31.700 0.043 0.000 0.788 175 E N -0.777 119.471 120.200 0.081 0.000 2.097 175 E HA -0.229 4.118 4.350 -0.006 0.000 0.196 175 E C 1.840 178.416 176.600 -0.040 0.000 1.000 175 E CA 0.964 57.399 56.400 0.058 0.000 0.804 175 E CB -0.534 29.248 29.700 0.136 0.000 0.740 175 E HN 0.015 nan 8.360 nan 0.000 0.454 176 L N 1.174 122.404 121.223 0.012 0.000 2.027 176 L HA -0.191 4.145 4.340 -0.006 0.000 0.206 176 L C 2.470 179.285 176.870 -0.091 0.000 1.074 176 L CA 2.021 56.828 54.840 -0.055 0.000 0.745 176 L CB -0.669 41.457 42.059 0.111 0.000 0.898 176 L HN 0.180 nan 8.230 nan 0.000 0.433 177 Q N -1.582 118.078 119.800 -0.232 0.000 2.135 177 Q HA -0.320 4.016 4.340 -0.006 0.000 0.204 177 Q C 2.218 177.957 176.000 -0.435 0.000 0.981 177 Q CA 2.025 57.367 55.803 -0.768 0.000 0.856 177 Q CB -0.213 28.130 28.738 -0.658 0.000 0.902 177 Q HN 0.754 nan 8.270 nan 0.000 0.425 178 H N -0.599 118.283 119.070 -0.315 0.000 2.363 178 H HA -0.067 4.487 4.556 -0.003 0.000 0.301 178 H C 1.902 177.026 175.328 -0.339 0.000 1.074 178 H CA 1.519 57.408 56.048 -0.263 0.000 1.354 178 H CB -0.185 29.478 29.762 -0.166 0.000 1.397 178 H HN 0.156 nan 8.280 nan 0.000 0.516 179 V N 0.718 120.311 119.914 -0.535 0.000 2.332 179 V HA -0.293 3.823 4.120 -0.006 0.000 0.248 179 V C 2.083 177.918 176.094 -0.431 0.000 1.055 179 V CA 2.307 64.192 62.300 -0.692 0.000 1.038 179 V CB -0.565 30.789 31.823 -0.783 0.000 0.651 179 V HN 0.633 nan 8.190 nan 0.000 0.450 180 H N -0.163 118.658 119.070 -0.414 0.000 2.319 180 H HA -0.172 4.380 4.556 -0.007 0.000 0.299 180 H C 2.380 177.503 175.328 -0.341 0.000 1.092 180 H CA 2.173 58.020 56.048 -0.335 0.000 1.302 180 H CB 0.029 29.577 29.762 -0.356 0.000 1.373 180 H HN 0.600 nan 8.280 nan 0.000 0.497 181 E N 0.271 120.300 120.200 -0.285 0.000 2.058 181 E HA -0.133 4.213 4.350 -0.006 0.000 0.194 181 E C 2.479 178.900 176.600 -0.298 0.000 0.997 181 E CA 1.187 57.409 56.400 -0.296 0.000 0.801 181 E CB 0.059 29.565 29.700 -0.324 0.000 0.746 181 E HN 0.136 nan 8.360 nan 0.000 0.450 182 V N 1.512 121.184 119.914 -0.403 0.000 2.287 182 V HA -0.286 3.830 4.120 -0.006 0.000 0.248 182 V C 2.355 178.334 176.094 -0.192 0.000 1.053 182 V CA 1.624 63.762 62.300 -0.270 0.000 1.027 182 V CB -0.520 31.182 31.823 -0.201 0.000 0.646 182 V HN 0.272 nan 8.190 nan 0.000 0.447 183 L N -0.852 120.237 121.223 -0.222 0.000 2.046 183 L HA -0.179 4.157 4.340 -0.006 0.000 0.208 183 L C 2.360 179.137 176.870 -0.156 0.000 1.077 183 L CA 1.516 56.235 54.840 -0.201 0.000 0.747 183 L CB -0.457 41.450 42.059 -0.253 0.000 0.896 183 L HN 0.303 nan 8.230 nan 0.000 0.432 184 L N -0.683 120.449 121.223 -0.152 0.000 2.240 184 L HA 0.032 4.368 4.340 -0.006 0.000 0.211 184 L C 1.487 178.297 176.870 -0.101 0.000 1.106 184 L CA 0.721 55.491 54.840 -0.117 0.000 0.793 184 L CB -0.579 41.412 42.059 -0.114 0.000 0.927 184 L HN 0.527 nan 8.230 nan 0.000 0.446 185 G N 1.275 110.008 108.800 -0.111 0.000 2.160 185 G HA2 -0.263 3.693 3.960 -0.006 0.000 0.244 185 G HA3 -0.263 3.693 3.960 -0.006 0.000 0.244 185 G C 0.040 174.894 174.900 -0.078 0.000 1.022 185 G CA 0.562 45.609 45.100 -0.087 0.000 0.741 185 G HN 0.511 nan 8.290 nan 0.000 0.508 186 K N -1.832 118.511 120.400 -0.095 0.000 2.610 186 K HA 0.564 4.880 4.320 -0.006 0.000 0.278 186 K C -3.463 173.077 176.600 -0.099 0.000 0.964 186 K CA -1.894 54.345 56.287 -0.081 0.000 0.859 186 K CB 1.276 33.736 32.500 -0.067 0.000 1.434 186 K HN -0.032 nan 8.250 nan 0.000 0.410 187 P HA 0.241 nan 4.420 nan 0.000 0.271 187 P C -0.635 176.603 177.300 -0.103 0.000 1.244 187 P CA -0.578 62.470 63.100 -0.087 0.000 0.793 187 P CB 0.535 32.202 31.700 -0.056 0.000 0.984 188 I N -0.061 120.436 120.570 -0.122 0.000 2.722 188 I HA 0.204 4.370 4.170 -0.006 0.000 0.295 188 I C -0.802 175.253 176.117 -0.102 0.000 1.161 188 I CA -1.225 59.996 61.300 -0.132 0.000 1.032 188 I CB 2.281 40.152 38.000 -0.215 0.000 1.244 188 I HN 0.188 nan 8.210 nan 0.000 0.421 189 Q N 4.439 124.200 119.800 -0.065 0.000 2.256 189 Q HA 0.122 4.458 4.340 -0.006 0.000 0.281 189 Q C 1.014 177.005 176.000 -0.014 0.000 1.162 189 Q CA 1.020 56.802 55.803 -0.035 0.000 0.943 189 Q CB 1.043 29.766 28.738 -0.024 0.000 1.195 189 Q HN 0.804 nan 8.270 nan 0.000 0.403 190 G N 4.040 112.830 108.800 -0.017 0.000 2.501 190 G HA2 -0.274 3.682 3.960 -0.006 0.000 0.220 190 G HA3 -0.274 3.682 3.960 -0.006 0.000 0.220 190 G C 1.121 176.048 174.900 0.045 0.000 1.114 190 G CA 0.822 45.929 45.100 0.012 0.000 0.757 190 G HN 0.665 nan 8.290 nan 0.000 0.559 191 K N 0.430 120.845 120.400 0.025 0.000 2.214 191 K HA 0.009 4.326 4.320 -0.006 0.000 0.201 191 K C 2.783 179.389 176.600 0.010 0.000 1.049 191 K CA 1.010 57.307 56.287 0.017 0.000 0.978 191 K CB 0.021 32.524 32.500 0.004 0.000 0.842 191 K HN 0.353 nan 8.250 nan 0.000 0.474 192 S N 0.145 115.850 115.700 0.009 0.000 2.428 192 S HA -0.118 4.348 4.470 -0.006 0.000 0.230 192 S C 1.840 176.428 174.600 -0.020 0.000 1.014 192 S CA 0.404 58.597 58.200 -0.012 0.000 0.957 192 S CB -0.505 62.684 63.200 -0.019 0.000 0.784 192 S HN 0.338 nan 8.310 nan 0.000 0.499 193 F N 3.011 122.874 119.950 -0.146 0.000 2.084 193 F HA 0.099 4.622 4.527 -0.006 0.000 0.296 193 F C 2.698 178.394 175.800 -0.175 0.000 1.111 193 F CA 1.590 59.468 58.000 -0.203 0.000 1.224 193 F CB -0.431 38.440 39.000 -0.216 0.000 0.991 193 F HN 0.128 nan 8.300 nan 0.000 0.471 194 R N 0.368 120.835 120.500 -0.055 0.000 2.096 194 R HA -0.170 4.167 4.340 -0.006 0.000 0.235 194 R C 2.611 178.812 176.300 -0.165 0.000 1.127 194 R CA 1.367 57.386 56.100 -0.135 0.000 0.968 194 R CB -0.433 29.864 30.300 -0.005 0.000 0.861 194 R HN 0.254 nan 8.270 nan 0.000 0.440 195 R N 0.736 121.171 120.500 -0.109 0.000 2.080 195 R HA -0.205 4.132 4.340 -0.006 0.000 0.236 195 R C 2.370 178.605 176.300 -0.108 0.000 1.137 195 R CA 2.049 58.098 56.100 -0.085 0.000 0.943 195 R CB -0.363 29.906 30.300 -0.051 0.000 0.846 195 R HN 0.219 nan 8.270 nan 0.000 0.431 196 R N 0.082 120.476 120.500 -0.177 0.000 2.094 196 R HA -0.146 4.190 4.340 -0.006 0.000 0.239 196 R C 2.246 178.469 176.300 -0.128 0.000 1.137 196 R CA 2.152 58.133 56.100 -0.199 0.000 0.943 196 R CB -0.444 29.570 30.300 -0.477 0.000 0.850 196 R HN 0.162 nan 8.270 nan 0.000 0.433 197 V N 1.179 120.863 119.914 -0.383 0.000 2.287 197 V HA -0.248 3.869 4.120 -0.006 0.000 0.248 197 V C 2.083 178.059 176.094 -0.198 0.000 1.053 197 V CA 2.230 64.326 62.300 -0.340 0.000 1.027 197 V CB -0.466 31.010 31.823 -0.578 0.000 0.646 197 V HN 0.459 nan 8.190 nan 0.000 0.447 198 E N -0.940 119.159 120.200 -0.167 0.000 2.152 198 E HA -0.177 4.169 4.350 -0.006 0.000 0.192 198 E C 2.364 178.923 176.600 -0.069 0.000 0.983 198 E CA 0.640 56.974 56.400 -0.110 0.000 0.818 198 E CB -0.080 29.572 29.700 -0.080 0.000 0.758 198 E HN 0.525 nan 8.360 nan 0.000 0.467 199 Q N -0.048 119.731 119.800 -0.034 0.000 2.172 199 Q HA -0.050 4.286 4.340 -0.006 0.000 0.200 199 Q C 2.117 178.102 176.000 -0.025 0.000 0.964 199 Q CA 1.045 56.850 55.803 0.003 0.000 0.855 199 Q CB -0.003 28.770 28.738 0.058 0.000 0.918 199 Q HN 0.226 nan 8.270 nan 0.000 0.444 200 A N 0.759 123.535 122.820 -0.073 0.000 1.930 200 A HA -0.144 4.172 4.320 -0.006 0.000 0.217 200 A C 0.571 177.901 177.584 -0.424 0.000 1.175 200 A CA 1.225 53.029 52.037 -0.389 0.000 0.627 200 A CB -0.064 18.618 19.000 -0.530 0.000 0.815 200 A HN 0.376 nan 8.150 nan 0.000 0.443 201 D N -2.584 117.670 120.400 -0.244 0.000 2.775 201 D HA -0.116 4.520 4.640 -0.006 0.000 0.235 201 D C 0.304 176.487 176.300 -0.194 0.000 1.120 201 D CA 0.752 54.648 54.000 -0.174 0.000 0.708 201 D CB -1.491 39.234 40.800 -0.125 0.000 1.084 201 D HN 0.439 nan 8.370 nan 0.000 0.434 202 L N -0.963 120.128 121.223 -0.221 0.000 2.638 202 L HA 0.260 4.596 4.340 -0.006 0.000 0.232 202 L C 0.922 177.732 176.870 -0.100 0.000 1.099 202 L CA 0.071 54.801 54.840 -0.183 0.000 0.883 202 L CB 0.236 42.151 42.059 -0.240 0.000 1.136 202 L HN 0.045 nan 8.230 nan 0.000 0.492 203 L N 0.786 121.947 121.223 -0.103 0.000 2.317 203 L HA 0.454 4.790 4.340 -0.006 0.000 0.281 203 L C -0.483 176.408 176.870 0.036 0.000 1.024 203 L CA -0.542 54.263 54.840 -0.059 0.000 0.810 203 L CB 2.321 44.245 42.059 -0.225 0.000 1.240 203 L HN -0.062 nan 8.230 nan 0.000 0.427 204 I N 2.145 122.750 120.570 0.057 0.000 2.315 204 I HA 0.130 4.296 4.170 -0.006 0.000 0.291 204 I C -0.024 176.138 176.117 0.074 0.000 1.006 204 I CA -0.319 61.011 61.300 0.051 0.000 1.265 204 I CB 1.304 39.307 38.000 0.004 0.000 1.387 204 I HN 0.510 nan 8.210 nan 0.000 0.475 205 D N 4.860 125.285 120.400 0.042 0.000 2.339 205 D HA 0.014 4.651 4.640 -0.006 0.000 0.256 205 D C 1.345 177.538 176.300 -0.179 0.000 1.214 205 D CA -0.020 53.869 54.000 -0.186 0.000 0.877 205 D CB 1.316 42.029 40.800 -0.145 0.000 1.111 205 D HN 0.675 nan 8.370 nan 0.000 0.478 206 T N 0.848 115.256 114.554 -0.242 0.000 3.072 206 T HA 0.105 4.451 4.350 -0.006 0.000 0.266 206 T C 1.557 176.173 174.700 -0.140 0.000 1.127 206 T CA 0.619 62.624 62.100 -0.159 0.000 1.107 206 T CB -0.124 68.651 68.868 -0.155 0.000 0.910 206 T HN 0.585 nan 8.240 nan 0.000 0.513 207 G N 0.938 109.632 108.800 -0.176 0.000 2.189 207 G HA2 -0.232 3.725 3.960 -0.006 0.000 0.267 207 G HA3 -0.232 3.725 3.960 -0.006 0.000 0.267 207 G C -0.069 174.758 174.900 -0.122 0.000 0.975 207 G CA 0.508 45.529 45.100 -0.133 0.000 0.644 207 G HN 0.657 nan 8.290 nan 0.000 0.537 208 L N -0.344 120.794 121.223 -0.142 0.000 2.352 208 L HA 0.765 5.101 4.340 -0.006 0.000 0.269 208 L C 0.264 177.060 176.870 -0.122 0.000 1.034 208 L CA -1.054 53.721 54.840 -0.108 0.000 0.806 208 L CB 1.363 43.369 42.059 -0.088 0.000 1.244 208 L HN -0.150 nan 8.230 nan 0.000 0.447 209 K N 1.774 122.125 120.400 -0.081 0.000 2.385 209 K HA 0.582 4.898 4.320 -0.006 0.000 0.248 209 K C -1.204 175.370 176.600 -0.042 0.000 0.955 209 K CA -0.754 55.492 56.287 -0.068 0.000 0.816 209 K CB 2.783 35.253 32.500 -0.051 0.000 1.250 209 K HN 0.495 nan 8.250 nan 0.000 0.434 210 R N 0.896 121.380 120.500 -0.027 0.000 2.621 210 R HA 0.412 4.749 4.340 -0.006 0.000 0.284 210 R C -0.794 175.506 176.300 -0.000 0.000 0.998 210 R CA -0.244 55.852 56.100 -0.007 0.000 0.895 210 R CB 1.562 31.866 30.300 0.007 0.000 1.195 210 R HN 0.654 nan 8.270 nan 0.000 0.450 217 A N 1.581 124.401 122.820 -0.000 0.000 2.363 217 A HA 0.533 4.849 4.320 -0.006 0.000 0.270 217 A C 0.355 177.926 177.584 -0.022 0.000 1.121 217 A CA -0.352 51.694 52.037 0.014 0.000 0.800 217 A CB 0.304 19.331 19.000 0.045 0.000 1.052 217 A HN 0.412 nan 8.150 nan 0.000 0.493 218 N N 0.568 119.241 118.700 -0.045 0.000 2.407 218 N HA 0.238 4.974 4.740 -0.006 0.000 0.250 218 N C -0.679 174.664 175.510 -0.278 0.000 1.236 218 N CA 0.500 53.412 53.050 -0.230 0.000 0.879 218 N CB 0.146 38.407 38.487 -0.377 0.000 1.088 218 N HN 0.559 nan 8.380 nan 0.000 0.450 219 L N 2.542 123.530 121.223 -0.392 0.000 2.295 219 L HA 0.439 4.775 4.340 -0.006 0.000 0.285 219 L C -0.715 175.829 176.870 -0.542 0.000 1.035 219 L CA -0.635 54.015 54.840 -0.317 0.000 0.806 219 L CB 0.521 42.473 42.059 -0.179 0.000 1.214 219 L HN 0.483 nan 8.230 nan 0.000 0.426 220 Y N 0.878 120.931 120.300 -0.412 0.000 2.536 220 Y HA 0.510 5.056 4.550 -0.007 0.000 0.347 220 Y C -0.129 175.328 175.900 -0.738 0.000 1.000 220 Y CA -0.711 57.074 58.100 -0.525 0.000 1.051 220 Y CB 1.948 40.080 38.460 -0.547 0.000 1.259 220 Y HN 0.435 nan 8.280 nan 0.000 0.468 221 C N 2.490 121.633 119.300 -0.262 0.000 2.435 221 C HA 0.555 5.011 4.460 -0.006 0.000 0.333 221 C C -0.002 174.939 174.990 -0.081 0.000 1.202 221 C CA -1.147 57.763 59.018 -0.181 0.000 1.830 221 C CB 0.758 28.466 27.740 -0.053 0.000 2.326 221 C HN 0.645 nan 8.230 nan 0.000 0.507 222 L N 2.576 123.820 121.223 0.035 0.000 2.416 222 L HA 0.195 4.531 4.340 -0.006 0.000 0.272 222 L C 0.518 177.411 176.870 0.038 0.000 1.161 222 L CA 0.262 55.110 54.840 0.014 0.000 0.845 222 L CB 0.282 42.236 42.059 -0.176 0.000 1.119 222 L HN 0.652 nan 8.230 nan 0.000 0.464 223 K N 4.075 124.493 120.400 0.030 0.000 2.270 223 K HA 0.117 4.433 4.320 -0.006 0.000 0.276 223 K C -1.525 175.160 176.600 0.142 0.000 1.023 223 K CA -1.416 54.910 56.287 0.064 0.000 0.955 223 K CB 0.882 33.398 32.500 0.026 0.000 0.975 223 K HN 0.273 nan 8.250 nan 0.000 0.471 224 P HA -0.241 nan 4.420 nan 0.000 0.217 224 P C 0.561 178.003 177.300 0.237 0.000 1.151 224 P CA 1.400 64.638 63.100 0.229 0.000 0.849 224 P CB 0.087 31.879 31.700 0.153 0.000 0.787 225 D N -1.738 118.761 120.400 0.164 0.000 2.392 225 D HA -0.099 4.537 4.640 -0.006 0.000 0.228 225 D C 1.110 177.530 176.300 0.201 0.000 1.003 225 D CA 0.966 55.063 54.000 0.161 0.000 0.917 225 D CB -1.344 39.524 40.800 0.113 0.000 0.890 225 D HN 0.085 nan 8.370 nan 0.000 0.532 226 T N 0.271 114.957 114.554 0.220 0.000 2.778 226 T HA -0.162 4.184 4.350 -0.006 0.000 0.269 226 T C 2.023 176.958 174.700 0.393 0.000 1.050 226 T CA 1.920 64.164 62.100 0.239 0.000 1.137 226 T CB -0.398 68.546 68.868 0.127 0.000 0.860 226 T HN 0.456 nan 8.240 nan 0.000 0.468 227 A N 1.482 124.596 122.820 0.490 0.000 1.940 227 A HA -0.107 4.209 4.320 -0.006 0.000 0.219 227 A C 2.519 180.304 177.584 0.334 0.000 1.176 227 A CA 2.188 54.496 52.037 0.453 0.000 0.631 227 A CB -0.600 18.597 19.000 0.328 0.000 0.814 227 A HN 0.627 nan 8.150 nan 0.000 0.446 228 S N -2.974 112.876 115.700 0.250 0.000 2.502 228 S HA 0.131 4.597 4.470 -0.006 0.000 0.215 228 S C 0.546 175.238 174.600 0.154 0.000 1.009 228 S CA -0.322 57.984 58.200 0.177 0.000 0.908 228 S CB -0.504 62.771 63.200 0.125 0.000 0.801 228 S HN 0.442 nan 8.310 nan 0.000 0.505 229 Y N 3.844 124.168 120.300 0.040 0.000 2.544 229 Y HA 0.446 4.992 4.550 -0.006 0.000 0.330 229 Y C 0.132 175.994 175.900 -0.062 0.000 1.136 229 Y CA -0.387 57.681 58.100 -0.053 0.000 1.417 229 Y CB 0.400 38.785 38.460 -0.124 0.000 1.229 229 Y HN 0.057 nan 8.280 nan 0.000 0.532 230 R N 6.202 126.436 120.500 -0.445 0.000 2.562 230 R HA 0.292 4.628 4.340 -0.006 0.000 0.298 230 R C -1.460 174.551 176.300 -0.482 0.000 0.961 230 R CA -1.122 54.839 56.100 -0.231 0.000 0.881 230 R CB 0.950 31.196 30.300 -0.091 0.000 1.159 230 R HN 0.634 nan 8.270 nan 0.000 0.450 231 F N 1.604 121.570 119.950 0.026 0.000 2.429 231 F HA 0.080 4.603 4.527 -0.007 0.000 0.348 231 F C 1.804 177.671 175.800 0.111 0.000 1.109 231 F CA -0.360 57.690 58.000 0.084 0.000 1.232 231 F CB 0.547 39.662 39.000 0.191 0.000 1.157 231 F HN 0.314 nan 8.300 nan 0.000 0.564 232 L N 1.454 122.809 121.223 0.220 0.000 2.072 232 L HA 0.012 4.348 4.340 -0.006 0.000 0.205 232 L C 1.154 178.174 176.870 0.250 0.000 1.079 232 L CA 1.300 56.231 54.840 0.151 0.000 0.752 232 L CB -0.392 41.709 42.059 0.071 0.000 0.906 232 L HN 0.440 nan 8.230 nan 0.000 0.436 233 R N 0.243 120.902 120.500 0.265 0.000 2.404 233 R HA 0.201 4.537 4.340 -0.006 0.000 0.291 233 R C 0.087 176.495 176.300 0.179 0.000 1.025 233 R CA -0.422 55.804 56.100 0.210 0.000 0.991 233 R CB 0.620 30.988 30.300 0.113 0.000 1.053 233 R HN 0.302 nan 8.270 nan 0.000 0.479 234 N N 2.206 120.951 118.700 0.074 0.000 2.381 234 N HA -0.042 4.694 4.740 -0.006 0.000 0.241 234 N C -0.216 175.150 175.510 -0.241 0.000 1.279 234 N CA -0.524 52.324 53.050 -0.336 0.000 0.896 234 N CB 0.451 38.756 38.487 -0.303 0.000 1.118 234 N HN 0.256 nan 8.380 nan 0.000 0.438 235 L N 0.000 121.034 121.223 -0.315 0.000 2.949 235 L HA 0.000 4.336 4.340 -0.006 0.000 0.249 235 L CA 0.000 54.709 54.840 -0.218 0.000 0.813 235 L CB 0.000 41.947 42.059 -0.187 0.000 0.961 235 L HN 0.000 nan 8.230 nan 0.000 0.502