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 3eb1_1_A DATA FIRST_RESID 2 DATA SEQUENCE EMEKEFEQID KSGSWAAIYQ DIRHEASDFP CRVAKLPKNK NRNRYRDVSP DATA SEQUENCE FDHSRIKLHQ EDNDYINASL IKMEEAQRSY ILTQGPLPNT CGHFWEMVWE DATA SEQUENCE QKSRGVVMLN RVMEKGSLKC AQYWPQKEEK EMIFEDTNLK LTLISEDIKS DATA SEQUENCE YYTVRQLELE NLTTQETREI LHFHYTTWPD FGVPESPASF LNFLFKVRES DATA SEQUENCE GSLSPEHGPV VVHCSAGIGR SGTFCLADTC LLLMDKRKDP SSVDIKKVLL DATA SEQUENCE EMRKFRMGLI QTADQLRFSY LAVIEGAKFI MGD 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.648 176.600 0.080 0.000 1.382 2 E CA 0.000 56.431 56.400 0.051 0.000 0.976 2 E CB 0.000 29.725 29.700 0.042 0.000 0.812 3 M N 0.222 119.871 119.600 0.081 0.000 2.426 3 M HA -0.104 4.377 4.480 0.002 0.000 0.261 3 M C 1.368 177.801 176.300 0.222 0.000 1.068 3 M CA 1.907 57.291 55.300 0.140 0.000 1.066 3 M CB -0.361 32.294 32.600 0.091 0.000 1.399 3 M HN 0.567 nan 8.290 nan 0.000 0.449 4 E N 1.559 121.854 120.200 0.159 0.000 2.118 4 E HA -0.208 4.143 4.350 0.002 0.000 0.195 4 E C 1.623 178.373 176.600 0.251 0.000 0.992 4 E CA 1.362 57.876 56.400 0.190 0.000 0.804 4 E CB 0.164 29.924 29.700 0.101 0.000 0.741 4 E HN 0.535 nan 8.360 nan 0.000 0.458 5 K N 0.788 121.292 120.400 0.173 0.000 1.985 5 K HA -0.216 4.105 4.320 0.002 0.000 0.210 5 K C 2.102 178.791 176.600 0.150 0.000 1.047 5 K CA 1.686 58.056 56.287 0.138 0.000 0.932 5 K CB -0.791 31.763 32.500 0.091 0.000 0.716 5 K HN 0.336 nan 8.250 nan 0.000 0.439 6 E N 0.294 120.592 120.200 0.164 0.000 2.097 6 E HA -0.232 4.119 4.350 0.002 0.000 0.196 6 E C 1.965 178.644 176.600 0.131 0.000 1.000 6 E CA 1.020 57.503 56.400 0.137 0.000 0.804 6 E CB -0.213 29.608 29.700 0.201 0.000 0.740 6 E HN 0.213 nan 8.360 nan 0.000 0.454 7 F N 1.898 121.931 119.950 0.139 0.000 2.025 7 F HA -0.213 4.315 4.527 0.002 0.000 0.297 7 F C 2.058 177.909 175.800 0.085 0.000 1.132 7 F CA 2.365 60.462 58.000 0.162 0.000 1.191 7 F CB -0.357 38.816 39.000 0.288 0.000 0.963 7 F HN 0.053 nan 8.300 nan 0.000 0.481 8 E N -0.514 119.805 120.200 0.198 0.000 2.130 8 E HA -0.298 4.053 4.350 0.002 0.000 0.196 8 E C 2.201 178.765 176.600 -0.059 0.000 0.998 8 E CA 1.159 57.597 56.400 0.063 0.000 0.806 8 E CB -0.424 29.358 29.700 0.137 0.000 0.738 8 E HN 0.474 nan 8.360 nan 0.000 0.459 9 Q N 1.163 120.925 119.800 -0.063 0.000 1.993 9 Q HA -0.178 4.163 4.340 0.002 0.000 0.202 9 Q C 2.253 178.117 176.000 -0.226 0.000 0.984 9 Q CA 1.446 57.184 55.803 -0.109 0.000 0.837 9 Q CB -0.270 28.419 28.738 -0.082 0.000 0.902 9 Q HN 0.365 nan 8.270 nan 0.000 0.423 10 I N 1.111 121.448 120.570 -0.388 0.000 2.151 10 I HA -0.294 3.877 4.170 0.002 0.000 0.243 10 I C 2.089 177.850 176.117 -0.593 0.000 1.080 10 I CA 1.505 62.401 61.300 -0.673 0.000 1.339 10 I CB -0.479 36.730 38.000 -1.318 0.000 1.039 10 I HN 0.172 nan 8.210 nan 0.000 0.409 11 D N 1.049 121.192 120.400 -0.428 0.000 2.104 11 D HA -0.227 4.414 4.640 0.002 0.000 0.194 11 D C 2.097 178.334 176.300 -0.106 0.000 0.994 11 D CA 1.264 55.174 54.000 -0.150 0.000 0.830 11 D CB -0.166 40.545 40.800 -0.148 0.000 0.959 11 D HN 0.176 nan 8.370 nan 0.000 0.452 12 K N -0.276 120.056 120.400 -0.113 0.000 2.515 12 K HA 0.001 4.322 4.320 0.002 0.000 0.196 12 K C 0.816 177.366 176.600 -0.083 0.000 1.038 12 K CA 0.752 56.996 56.287 -0.071 0.000 0.967 12 K CB 0.186 32.652 32.500 -0.056 0.000 0.780 12 K HN -0.042 nan 8.250 nan 0.000 0.483 13 S N -1.006 114.614 115.700 -0.133 0.000 2.632 13 S HA 0.156 4.627 4.470 0.002 0.000 0.237 13 S C 0.646 175.176 174.600 -0.117 0.000 1.037 13 S CA 0.161 58.285 58.200 -0.125 0.000 1.009 13 S CB 1.317 64.421 63.200 -0.159 0.000 0.974 13 S HN 0.522 nan 8.310 nan 0.000 0.544 14 G N 2.819 111.553 108.800 -0.110 0.000 2.296 14 G HA2 -0.315 3.646 3.960 0.002 0.000 0.282 14 G HA3 -0.315 3.646 3.960 0.002 0.000 0.282 14 G C 0.548 175.408 174.900 -0.067 0.000 1.014 14 G CA 0.717 45.798 45.100 -0.032 0.000 0.812 14 G HN 0.793 nan 8.290 nan 0.000 0.508 15 S N -2.018 113.548 115.700 -0.222 0.000 2.679 15 S HA 0.202 4.673 4.470 0.002 0.000 0.233 15 S C 1.460 175.922 174.600 -0.230 0.000 0.951 15 S CA 0.365 58.438 58.200 -0.210 0.000 0.973 15 S CB -0.276 62.776 63.200 -0.247 0.000 0.778 15 S HN 0.560 nan 8.310 nan 0.000 0.477 16 W N 2.033 123.293 121.300 -0.067 0.000 2.354 16 W HA -0.025 4.636 4.660 0.002 0.000 0.315 16 W C 2.793 179.334 176.519 0.037 0.000 1.206 16 W CA 0.994 58.309 57.345 -0.051 0.000 1.290 16 W CB -0.582 28.828 29.460 -0.083 0.000 1.152 16 W HN 0.439 nan 8.180 nan 0.000 0.489 17 A N 0.357 123.345 122.820 0.279 0.000 1.978 17 A HA -0.131 4.190 4.320 0.002 0.000 0.220 17 A C 1.989 179.687 177.584 0.189 0.000 1.170 17 A CA 2.307 54.487 52.037 0.239 0.000 0.636 17 A CB -1.207 17.888 19.000 0.159 0.000 0.810 17 A HN 0.250 nan 8.150 nan 0.000 0.448 18 A N -0.110 122.770 122.820 0.100 0.000 1.897 18 A HA 0.013 4.334 4.320 0.002 0.000 0.215 18 A C 2.014 179.626 177.584 0.047 0.000 1.181 18 A CA 1.462 53.523 52.037 0.041 0.000 0.620 18 A CB -0.385 18.604 19.000 -0.018 0.000 0.821 18 A HN 0.402 nan 8.150 nan 0.000 0.443 19 I N -1.558 119.043 120.570 0.052 0.000 2.163 19 I HA -0.191 3.980 4.170 0.002 0.000 0.240 19 I C 2.426 178.647 176.117 0.174 0.000 1.081 19 I CA 1.504 62.845 61.300 0.069 0.000 1.353 19 I CB -1.614 36.393 38.000 0.012 0.000 1.054 19 I HN 0.528 nan 8.210 nan 0.000 0.407 20 Y N 2.147 122.534 120.300 0.144 0.000 2.165 20 Y HA -0.320 4.231 4.550 0.002 0.000 0.286 20 Y C 2.774 178.745 175.900 0.119 0.000 1.155 20 Y CA 2.221 60.416 58.100 0.158 0.000 1.164 20 Y CB -0.429 38.134 38.460 0.173 0.000 0.978 20 Y HN 0.181 nan 8.280 nan 0.000 0.513 21 Q N 0.507 120.318 119.800 0.019 0.000 2.119 21 Q HA -0.183 4.158 4.340 0.002 0.000 0.201 21 Q C 1.931 177.895 176.000 -0.059 0.000 0.972 21 Q CA 2.029 57.786 55.803 -0.076 0.000 0.847 21 Q CB -0.715 28.034 28.738 0.018 0.000 0.903 21 Q HN 0.585 nan 8.270 nan 0.000 0.433 22 D N -0.670 119.725 120.400 -0.008 0.000 2.178 22 D HA -0.120 4.521 4.640 0.002 0.000 0.201 22 D C 1.752 178.076 176.300 0.041 0.000 0.980 22 D CA 1.014 55.028 54.000 0.023 0.000 0.842 22 D CB 0.123 40.939 40.800 0.027 0.000 0.948 22 D HN 0.384 nan 8.370 nan 0.000 0.472 23 I N 0.391 120.958 120.570 -0.005 0.000 2.233 23 I HA -0.167 4.004 4.170 0.002 0.000 0.243 23 I C 2.693 178.772 176.117 -0.063 0.000 1.093 23 I CA 0.460 61.757 61.300 -0.005 0.000 1.380 23 I CB -0.186 37.832 38.000 0.030 0.000 1.067 23 I HN -0.129 nan 8.210 nan 0.000 0.413 24 R N -0.124 120.252 120.500 -0.206 0.000 2.139 24 R HA -0.263 4.078 4.340 0.002 0.000 0.243 24 R C 2.270 178.547 176.300 -0.038 0.000 1.145 24 R CA 1.822 57.812 56.100 -0.182 0.000 0.976 24 R CB -0.648 29.479 30.300 -0.289 0.000 0.866 24 R HN 0.467 nan 8.270 nan 0.000 0.449 25 H N 0.593 119.609 119.070 -0.090 0.000 2.372 25 H HA 0.011 4.568 4.556 0.002 0.000 0.301 25 H C 1.775 177.079 175.328 -0.040 0.000 1.065 25 H CA 1.140 57.156 56.048 -0.053 0.000 1.364 25 H CB 0.279 30.015 29.762 -0.045 0.000 1.406 25 H HN 0.015 nan 8.280 nan 0.000 0.521 26 E N 0.791 120.982 120.200 -0.015 0.000 2.208 26 E HA 0.056 4.407 4.350 0.002 0.000 0.193 26 E C 0.898 177.460 176.600 -0.064 0.000 0.988 26 E CA 0.619 56.989 56.400 -0.050 0.000 0.828 26 E CB -0.483 29.232 29.700 0.024 0.000 0.763 26 E HN 0.509 nan 8.360 nan 0.000 0.478 27 A N 1.367 124.165 122.820 -0.036 0.000 2.583 27 A HA 0.031 4.352 4.320 0.002 0.000 0.231 27 A C 0.574 178.140 177.584 -0.031 0.000 1.065 27 A CA 0.177 52.218 52.037 0.006 0.000 0.760 27 A CB 0.209 19.233 19.000 0.039 0.000 1.001 27 A HN 0.064 nan 8.150 nan 0.000 0.509 28 S N 0.079 115.796 115.700 0.028 0.000 2.592 28 S HA 0.412 4.883 4.470 0.002 0.000 0.271 28 S C -0.290 174.243 174.600 -0.112 0.000 1.326 28 S CA -0.046 58.106 58.200 -0.079 0.000 1.024 28 S CB 0.818 64.104 63.200 0.143 0.000 0.921 28 S HN 0.735 nan 8.310 nan 0.000 0.527 29 D N 0.678 120.777 120.400 -0.502 0.000 2.602 29 D HA 0.511 5.152 4.640 0.002 0.000 0.245 29 D C -1.456 174.409 176.300 -0.725 0.000 1.325 29 D CA -0.298 53.490 54.000 -0.354 0.000 0.952 29 D CB 0.348 41.033 40.800 -0.191 0.000 1.317 29 D HN 0.221 nan 8.370 nan 0.000 0.577 30 F N 2.626 122.269 119.950 -0.512 0.000 2.618 30 F HA 0.633 5.161 4.527 0.002 0.000 0.332 30 F C -1.658 174.114 175.800 -0.047 0.000 1.061 30 F CA -1.825 55.939 58.000 -0.394 0.000 0.974 30 F CB 1.200 39.816 39.000 -0.640 0.000 1.310 30 F HN 0.097 nan 8.300 nan 0.000 0.491 31 P HA 0.102 nan 4.420 nan 0.000 0.271 31 P C -0.648 176.817 177.300 0.275 0.000 1.218 31 P CA -0.137 63.088 63.100 0.207 0.000 0.780 31 P CB 0.911 32.697 31.700 0.145 0.000 0.901 32 C N 2.322 121.750 119.300 0.213 0.000 2.913 32 C HA 0.219 4.680 4.460 0.002 0.000 0.246 32 C C 2.114 177.166 174.990 0.104 0.000 1.857 32 C CA -0.511 58.620 59.018 0.190 0.000 1.690 32 C CB -0.810 27.042 27.740 0.186 0.000 3.235 32 C HN 0.629 nan 8.230 nan 0.000 0.475 33 R N 0.964 121.517 120.500 0.089 0.000 2.113 33 R HA -0.145 4.196 4.340 0.002 0.000 0.244 33 R C 1.880 178.182 176.300 0.004 0.000 1.142 33 R CA 1.498 57.624 56.100 0.043 0.000 0.953 33 R CB -0.805 29.523 30.300 0.046 0.000 0.860 33 R HN 0.478 nan 8.270 nan 0.000 0.438 34 V N 1.376 121.302 119.914 0.019 0.000 2.261 34 V HA -0.246 3.875 4.120 0.002 0.000 0.246 34 V C 2.689 178.644 176.094 -0.232 0.000 1.047 34 V CA 1.950 64.226 62.300 -0.040 0.000 1.015 34 V CB -0.982 30.883 31.823 0.068 0.000 0.642 34 V HN 0.406 nan 8.190 nan 0.000 0.446 35 A N -0.381 122.332 122.820 -0.179 0.000 1.917 35 A HA -0.229 4.092 4.320 0.002 0.000 0.219 35 A C 2.135 179.541 177.584 -0.297 0.000 1.182 35 A CA 1.762 53.565 52.037 -0.391 0.000 0.633 35 A CB -0.418 18.608 19.000 0.044 0.000 0.819 35 A HN 0.417 nan 8.150 nan 0.000 0.448 36 K N -0.673 119.650 120.400 -0.128 0.000 2.486 36 K HA 0.135 4.456 4.320 0.002 0.000 0.194 36 K C 0.095 176.639 176.600 -0.094 0.000 1.033 36 K CA -0.139 56.100 56.287 -0.080 0.000 1.004 36 K CB -0.627 31.861 32.500 -0.019 0.000 0.798 36 K HN 0.330 nan 8.250 nan 0.000 0.495 37 L N 1.216 122.356 121.223 -0.137 0.000 2.492 37 L HA -0.002 4.339 4.340 0.002 0.000 0.280 37 L C -1.231 175.579 176.870 -0.100 0.000 1.240 37 L CA -1.000 53.776 54.840 -0.107 0.000 0.831 37 L CB -0.194 41.793 42.059 -0.120 0.000 1.100 37 L HN -0.059 nan 8.230 nan 0.000 0.505 38 P HA -0.167 nan 4.420 nan 0.000 0.213 38 P C 1.223 178.495 177.300 -0.047 0.000 1.170 38 P CA 1.531 64.604 63.100 -0.044 0.000 0.893 38 P CB 0.060 31.745 31.700 -0.026 0.000 0.784 39 K N -0.641 119.732 120.400 -0.044 0.000 2.160 39 K HA -0.152 4.169 4.320 0.002 0.000 0.206 39 K C 1.128 177.704 176.600 -0.040 0.000 1.047 39 K CA 1.742 58.011 56.287 -0.030 0.000 0.930 39 K CB -0.915 31.573 32.500 -0.020 0.000 0.720 39 K HN 0.062 nan 8.250 nan 0.000 0.450 40 N N 1.606 120.241 118.700 -0.108 0.000 2.370 40 N HA -0.046 4.695 4.740 0.002 0.000 0.198 40 N C 1.143 176.591 175.510 -0.105 0.000 1.156 40 N CA 0.535 53.493 53.050 -0.154 0.000 0.839 40 N CB 0.452 38.617 38.487 -0.536 0.000 0.989 40 N HN 0.508 nan 8.380 nan 0.000 0.468 41 K N 2.016 122.380 120.400 -0.061 0.000 2.032 41 K HA -0.153 4.168 4.320 0.002 0.000 0.209 41 K C 1.245 177.848 176.600 0.006 0.000 1.048 41 K CA 1.450 57.719 56.287 -0.031 0.000 0.927 41 K CB -0.175 32.313 32.500 -0.020 0.000 0.712 41 K HN 0.068 nan 8.250 nan 0.000 0.441 42 N N 0.804 119.518 118.700 0.023 0.000 2.515 42 N HA -0.093 4.648 4.740 0.002 0.000 0.191 42 N C 0.619 176.172 175.510 0.073 0.000 1.182 42 N CA 0.376 53.449 53.050 0.039 0.000 0.879 42 N CB 0.042 38.553 38.487 0.039 0.000 0.984 42 N HN 0.351 nan 8.380 nan 0.000 0.453 43 R N -0.595 119.970 120.500 0.108 0.000 2.362 43 R HA 0.237 4.578 4.340 0.002 0.000 0.227 43 R C -0.385 176.032 176.300 0.196 0.000 0.905 43 R CA -0.204 56.008 56.100 0.187 0.000 1.067 43 R CB 0.200 30.686 30.300 0.310 0.000 1.078 43 R HN 0.184 nan 8.270 nan 0.000 0.516 44 N N 0.476 119.253 118.700 0.129 0.000 2.384 44 N HA 0.175 4.916 4.740 0.002 0.000 0.301 44 N C 0.214 175.736 175.510 0.020 0.000 1.133 44 N CA -0.343 52.775 53.050 0.114 0.000 0.853 44 N CB 2.345 40.902 38.487 0.117 0.000 1.241 44 N HN -0.031 nan 8.380 nan 0.000 0.502 45 R N 0.699 121.188 120.500 -0.019 0.000 2.074 45 R HA 0.133 4.474 4.340 0.002 0.000 0.218 45 R C -0.177 175.928 176.300 -0.325 0.000 1.137 45 R CA 0.891 56.858 56.100 -0.222 0.000 0.998 45 R CB 0.175 30.275 30.300 -0.333 0.000 0.895 45 R HN 0.516 nan 8.270 nan 0.000 0.442 46 Y N -0.570 119.741 120.300 0.020 0.000 2.567 46 Y HA 0.409 4.960 4.550 0.002 0.000 0.333 46 Y C 1.153 177.067 175.900 0.023 0.000 1.106 46 Y CA -0.971 57.141 58.100 0.019 0.000 1.157 46 Y CB 1.167 39.637 38.460 0.016 0.000 1.277 46 Y HN -0.192 nan 8.280 nan 0.000 0.490 47 R N 0.295 120.911 120.500 0.194 0.000 2.200 47 R HA -0.048 4.293 4.340 0.002 0.000 0.208 47 R C 0.236 176.600 176.300 0.106 0.000 1.033 47 R CA 1.310 57.478 56.100 0.115 0.000 1.000 47 R CB 0.064 30.413 30.300 0.083 0.000 0.906 47 R HN 0.770 nan 8.270 nan 0.000 0.462 48 D N -0.086 120.385 120.400 0.118 0.000 2.402 48 D HA 0.008 4.649 4.640 0.002 0.000 0.216 48 D C -0.140 176.180 176.300 0.034 0.000 1.128 48 D CA 0.072 54.111 54.000 0.065 0.000 0.833 48 D CB 0.552 41.377 40.800 0.043 0.000 0.971 48 D HN -0.110 nan 8.370 nan 0.000 0.503 49 V N 1.096 121.051 119.914 0.067 0.000 2.250 49 V HA 0.331 4.452 4.120 0.002 0.000 0.268 49 V C -0.187 175.941 176.094 0.056 0.000 1.043 49 V CA -0.571 61.743 62.300 0.022 0.000 0.814 49 V CB 0.811 32.642 31.823 0.013 0.000 1.072 49 V HN 0.024 nan 8.190 nan 0.000 0.451 50 S N 5.523 121.230 115.700 0.012 0.000 2.566 50 S HA 0.699 5.170 4.470 0.002 0.000 0.298 50 S C -2.743 171.817 174.600 -0.067 0.000 1.083 50 S CA -1.155 57.066 58.200 0.034 0.000 0.978 50 S CB 2.619 65.862 63.200 0.071 0.000 1.073 50 S HN 0.547 nan 8.310 nan 0.000 0.491 51 P HA 0.340 nan 4.420 nan 0.000 0.290 51 P C -0.861 176.438 177.300 -0.002 0.000 1.276 51 P CA -0.477 62.566 63.100 -0.095 0.000 0.808 51 P CB 0.314 32.005 31.700 -0.015 0.000 0.966 52 F N 1.324 121.280 119.950 0.009 0.000 2.545 52 F HA -0.037 4.491 4.527 0.002 0.000 0.348 52 F C 1.984 177.753 175.800 -0.052 0.000 1.163 52 F CA -0.152 57.843 58.000 -0.009 0.000 1.331 52 F CB 0.301 39.225 39.000 -0.127 0.000 1.138 52 F HN 0.328 nan 8.300 nan 0.000 0.602 53 D N 0.497 121.035 120.400 0.230 0.000 2.117 53 D HA -0.198 4.443 4.640 0.002 0.000 0.198 53 D C 1.935 178.287 176.300 0.086 0.000 0.982 53 D CA 1.986 56.073 54.000 0.145 0.000 0.828 53 D CB -0.464 40.425 40.800 0.148 0.000 0.967 53 D HN 0.734 nan 8.370 nan 0.000 0.464 54 H N 0.582 119.692 119.070 0.067 0.000 2.457 54 H HA -0.011 4.546 4.556 0.002 0.000 0.297 54 H C 1.279 176.634 175.328 0.046 0.000 1.092 54 H CA 1.810 57.858 56.048 -0.001 0.000 1.309 54 H CB -0.203 29.467 29.762 -0.153 0.000 1.382 54 H HN 0.037 nan 8.280 nan 0.000 0.535 55 S N 0.187 115.628 115.700 -0.432 0.000 2.749 55 S HA 0.160 4.631 4.470 0.002 0.000 0.246 55 S C 0.575 175.144 174.600 -0.052 0.000 1.023 55 S CA -0.822 57.281 58.200 -0.162 0.000 1.012 55 S CB -0.026 63.080 63.200 -0.157 0.000 0.942 55 S HN 0.637 nan 8.310 nan 0.000 0.531 56 R N 1.229 121.710 120.500 -0.032 0.000 2.543 56 R HA 0.375 4.716 4.340 0.002 0.000 0.277 56 R C -0.382 175.906 176.300 -0.020 0.000 1.074 56 R CA -0.579 55.510 56.100 -0.018 0.000 1.076 56 R CB 0.267 30.585 30.300 0.030 0.000 0.993 56 R HN 0.128 nan 8.270 nan 0.000 0.459 57 I N 2.824 123.359 120.570 -0.060 0.000 2.474 57 I HA 0.122 4.293 4.170 0.002 0.000 0.287 57 I C 0.322 176.404 176.117 -0.058 0.000 1.048 57 I CA -0.233 61.033 61.300 -0.057 0.000 1.383 57 I CB 1.165 39.106 38.000 -0.099 0.000 1.412 57 I HN 0.660 nan 8.210 nan 0.000 0.531 58 K N 6.471 126.872 120.400 0.003 0.000 2.206 58 K HA 0.554 4.875 4.320 0.002 0.000 0.264 58 K C -0.666 175.975 176.600 0.068 0.000 0.967 58 K CA -0.661 55.647 56.287 0.035 0.000 0.844 58 K CB 1.933 34.481 32.500 0.079 0.000 1.099 58 K HN 0.390 nan 8.250 nan 0.000 0.441 59 L N 2.858 124.093 121.223 0.019 0.000 2.436 59 L HA 0.166 4.507 4.340 0.002 0.000 0.265 59 L C 0.602 177.584 176.870 0.186 0.000 1.168 59 L CA -0.291 54.555 54.840 0.010 0.000 0.815 59 L CB 0.300 42.335 42.059 -0.041 0.000 1.109 59 L HN 0.661 nan 8.230 nan 0.000 0.462 60 H N 1.377 120.460 119.070 0.021 0.000 2.672 60 H HA 0.127 4.683 4.556 0.001 0.000 0.262 60 H C -0.263 175.085 175.328 0.034 0.000 1.577 60 H CA -0.258 55.809 56.048 0.032 0.000 1.183 60 H CB 0.259 30.051 29.762 0.051 0.000 1.546 60 H HN 0.452 nan 8.280 nan 0.000 0.502 61 Q N 1.326 121.205 119.800 0.132 0.000 2.333 61 Q HA 0.102 4.443 4.340 0.002 0.000 0.268 61 Q C 0.229 176.267 176.000 0.062 0.000 1.007 61 Q CA -0.574 55.279 55.803 0.084 0.000 0.810 61 Q CB 1.422 30.199 28.738 0.065 0.000 1.264 61 Q HN 0.476 nan 8.270 nan 0.000 0.452 62 E N 2.511 122.742 120.200 0.053 0.000 2.209 62 E HA -0.239 4.112 4.350 0.002 0.000 0.196 62 E C 0.386 177.007 176.600 0.035 0.000 0.993 62 E CA 1.314 57.737 56.400 0.039 0.000 0.819 62 E CB 0.260 29.980 29.700 0.033 0.000 0.745 62 E HN 0.705 nan 8.360 nan 0.000 0.477 63 D N 0.950 121.373 120.400 0.038 0.000 2.049 63 D HA -0.118 4.523 4.640 0.002 0.000 0.233 63 D C 0.451 176.769 176.300 0.030 0.000 0.994 63 D CA 0.959 54.980 54.000 0.034 0.000 0.925 63 D CB 0.129 40.954 40.800 0.040 0.000 1.146 63 D HN -0.100 nan 8.370 nan 0.000 0.472 64 N N -0.282 118.432 118.700 0.023 0.000 2.399 64 N HA 0.122 4.863 4.740 0.002 0.000 0.280 64 N C -1.240 174.275 175.510 0.008 0.000 1.008 64 N CA -0.436 52.626 53.050 0.020 0.000 0.894 64 N CB 1.504 39.997 38.487 0.010 0.000 1.273 64 N HN 0.231 nan 8.380 nan 0.000 0.486 65 D N 2.340 122.764 120.400 0.040 0.000 2.358 65 D HA -0.030 4.611 4.640 0.002 0.000 0.224 65 D C -0.220 176.099 176.300 0.031 0.000 1.123 65 D CA -0.161 53.859 54.000 0.034 0.000 0.833 65 D CB -0.601 40.235 40.800 0.060 0.000 0.946 65 D HN 0.372 nan 8.370 nan 0.000 0.505 66 Y N 0.879 121.126 120.300 -0.088 0.000 2.310 66 Y HA 0.528 5.078 4.550 0.001 0.000 0.326 66 Y C -0.561 175.264 175.900 -0.126 0.000 1.151 66 Y CA -1.005 57.044 58.100 -0.085 0.000 1.195 66 Y CB 0.810 39.233 38.460 -0.062 0.000 1.210 66 Y HN 0.036 nan 8.280 nan 0.000 0.483 67 I N 5.778 125.626 120.570 -1.202 0.000 2.735 67 I HA 0.154 4.325 4.170 0.002 0.000 0.287 67 I C -1.528 174.000 176.117 -0.982 0.000 1.452 67 I CA -0.676 60.125 61.300 -0.832 0.000 1.061 67 I CB 1.282 39.059 38.000 -0.371 0.000 1.383 67 I HN 0.670 nan 8.210 nan 0.000 0.425 68 N N 6.575 124.901 118.700 -0.623 0.000 2.605 68 N HA 0.434 5.175 4.740 0.002 0.000 0.282 68 N C -0.980 174.428 175.510 -0.169 0.000 1.206 68 N CA 0.476 53.363 53.050 -0.272 0.000 1.074 68 N CB 0.080 38.570 38.487 0.005 0.000 1.434 68 N HN 0.654 nan 8.380 nan 0.000 0.506 69 A N 1.297 124.002 122.820 -0.192 0.000 2.572 69 A HA 0.715 5.036 4.320 0.002 0.000 0.295 69 A C -0.926 176.598 177.584 -0.100 0.000 1.072 69 A CA -0.646 51.318 52.037 -0.122 0.000 0.691 69 A CB 1.297 20.212 19.000 -0.140 0.000 1.291 69 A HN 0.347 nan 8.150 nan 0.000 0.404 70 S N 0.078 115.740 115.700 -0.063 0.000 2.548 70 S HA 0.627 5.098 4.470 0.002 0.000 0.286 70 S C -1.172 173.421 174.600 -0.011 0.000 1.098 70 S CA -0.501 57.677 58.200 -0.037 0.000 0.930 70 S CB 1.594 64.774 63.200 -0.034 0.000 1.070 70 S HN 1.120 nan 8.310 nan 0.000 0.480 71 L N 3.108 124.333 121.223 0.002 0.000 2.255 71 L HA 0.587 4.928 4.340 0.002 0.000 0.289 71 L C -1.472 175.355 176.870 -0.071 0.000 1.046 71 L CA -0.276 54.550 54.840 -0.022 0.000 0.816 71 L CB -0.049 41.996 42.059 -0.022 0.000 1.197 71 L HN 0.494 nan 8.230 nan 0.000 0.427 72 I N 5.651 126.151 120.570 -0.117 0.000 2.306 72 I HA 0.331 4.502 4.170 0.002 0.000 0.288 72 I C 0.153 175.983 176.117 -0.478 0.000 1.036 72 I CA -0.028 61.070 61.300 -0.337 0.000 1.221 72 I CB 0.767 38.755 38.000 -0.021 0.000 1.385 72 I HN 0.522 nan 8.210 nan 0.000 0.472 73 K N 6.960 126.737 120.400 -1.038 0.000 2.263 73 K HA 0.466 4.787 4.320 0.002 0.000 0.272 73 K C -0.921 175.431 176.600 -0.414 0.000 1.033 73 K CA -0.663 55.286 56.287 -0.564 0.000 0.884 73 K CB 0.658 32.930 32.500 -0.380 0.000 1.107 73 K HN 0.345 nan 8.250 nan 0.000 0.460 74 M N 4.103 123.608 119.600 -0.159 0.000 2.111 74 M HA 0.104 4.585 4.480 0.002 0.000 0.351 74 M C 0.870 177.159 176.300 -0.017 0.000 1.214 74 M CA 0.013 55.300 55.300 -0.022 0.000 1.120 74 M CB 0.647 33.282 32.600 0.060 0.000 1.443 74 M HN 0.736 nan 8.290 nan 0.000 0.429 75 E N 2.743 122.955 120.200 0.019 0.000 2.017 75 E HA -0.211 4.140 4.350 0.002 0.000 0.193 75 E C 1.472 178.077 176.600 0.010 0.000 0.997 75 E CA 1.714 58.124 56.400 0.017 0.000 0.804 75 E CB 0.257 29.986 29.700 0.048 0.000 0.757 75 E HN 0.762 nan 8.360 nan 0.000 0.448 76 E N -0.353 119.861 120.200 0.024 0.000 2.085 76 E HA -0.222 4.129 4.350 0.002 0.000 0.194 76 E C 1.832 178.433 176.600 0.002 0.000 0.994 76 E CA 1.082 57.490 56.400 0.015 0.000 0.801 76 E CB -0.151 29.563 29.700 0.024 0.000 0.743 76 E HN 0.335 nan 8.360 nan 0.000 0.453 77 A N 0.112 122.935 122.820 0.006 0.000 2.119 77 A HA -0.096 4.225 4.320 0.002 0.000 0.217 77 A C 0.796 178.360 177.584 -0.033 0.000 1.153 77 A CA 0.647 52.680 52.037 -0.006 0.000 0.692 77 A CB 0.093 19.102 19.000 0.016 0.000 0.799 77 A HN 0.338 nan 8.150 nan 0.000 0.458 78 Q N -1.798 117.978 119.800 -0.041 0.000 2.478 78 Q HA -0.182 4.159 4.340 0.002 0.000 0.286 78 Q C -0.157 175.778 176.000 -0.108 0.000 1.299 78 Q CA 1.348 57.112 55.803 -0.065 0.000 0.826 78 Q CB -1.309 27.396 28.738 -0.055 0.000 1.199 78 Q HN 0.779 nan 8.270 nan 0.000 0.451 79 R N -0.953 119.464 120.500 -0.139 0.000 2.795 79 R HA 0.747 5.088 4.340 0.002 0.000 0.275 79 R C -1.054 175.029 176.300 -0.360 0.000 0.981 79 R CA -0.340 55.595 56.100 -0.276 0.000 0.917 79 R CB 1.748 31.878 30.300 -0.282 0.000 1.202 79 R HN 0.035 nan 8.270 nan 0.000 0.469 80 S N 1.406 116.775 115.700 -0.552 0.000 2.549 80 S HA 0.681 5.152 4.470 0.002 0.000 0.280 80 S C -1.858 172.391 174.600 -0.585 0.000 1.109 80 S CA -0.524 57.417 58.200 -0.432 0.000 0.905 80 S CB 1.002 64.058 63.200 -0.240 0.000 1.081 80 S HN 0.432 nan 8.310 nan 0.000 0.477 81 Y N 0.601 120.852 120.300 -0.083 0.000 2.504 81 Y HA 0.576 5.127 4.550 0.002 0.000 0.344 81 Y C -0.500 175.366 175.900 -0.057 0.000 1.023 81 Y CA -0.912 57.164 58.100 -0.040 0.000 1.020 81 Y CB 0.971 39.437 38.460 0.010 0.000 1.282 81 Y HN 0.447 nan 8.280 nan 0.000 0.454 82 I N 4.390 125.023 120.570 0.105 0.000 2.330 82 I HA 0.329 4.500 4.170 0.002 0.000 0.289 82 I C -0.869 175.272 176.117 0.039 0.000 1.001 82 I CA -0.464 60.851 61.300 0.025 0.000 1.193 82 I CB 0.838 38.811 38.000 -0.045 0.000 1.345 82 I HN 0.387 nan 8.210 nan 0.000 0.461 83 L N 5.734 126.975 121.223 0.030 0.000 2.309 83 L HA 0.588 4.929 4.340 0.002 0.000 0.282 83 L C 0.075 176.949 176.870 0.008 0.000 1.036 83 L CA -0.160 54.696 54.840 0.027 0.000 0.806 83 L CB 1.803 43.873 42.059 0.018 0.000 1.220 83 L HN 0.541 nan 8.230 nan 0.000 0.429 84 T N 1.206 115.782 114.554 0.037 0.000 2.841 84 T HA 0.344 4.695 4.350 0.002 0.000 0.296 84 T C -1.125 173.603 174.700 0.047 0.000 1.166 84 T CA -0.610 61.503 62.100 0.022 0.000 1.007 84 T CB 1.971 70.852 68.868 0.022 0.000 1.253 84 T HN 0.679 nan 8.240 nan 0.000 0.511 85 Q N 1.023 120.829 119.800 0.010 0.000 2.306 85 Q HA 0.609 4.950 4.340 0.002 0.000 0.241 85 Q C 0.539 176.455 176.000 -0.139 0.000 0.948 85 Q CA -0.894 54.921 55.803 0.020 0.000 0.886 85 Q CB 0.524 29.292 28.738 0.050 0.000 1.227 85 Q HN 0.769 nan 8.270 nan 0.000 0.457 86 G N 2.549 111.276 108.800 -0.121 0.000 2.305 86 G HA2 0.222 4.183 3.960 0.002 0.000 0.243 86 G HA3 0.222 4.183 3.960 0.002 0.000 0.243 86 G C -2.320 172.308 174.900 -0.454 0.000 1.288 86 G CA -0.878 43.963 45.100 -0.432 0.000 0.901 86 G HN 0.490 nan 8.290 nan 0.000 0.516 87 P HA 0.027 nan 4.420 nan 0.000 0.264 87 P C 0.105 177.254 177.300 -0.252 0.000 1.179 87 P CA 0.208 62.977 63.100 -0.552 0.000 0.763 87 P CB 0.583 31.742 31.700 -0.901 0.000 0.806 88 L N 5.741 126.871 121.223 -0.154 0.000 2.387 88 L HA 0.328 4.669 4.340 0.002 0.000 0.266 88 L C -1.191 175.650 176.870 -0.047 0.000 1.059 88 L CA -2.093 52.698 54.840 -0.082 0.000 0.801 88 L CB 0.843 42.870 42.059 -0.052 0.000 1.223 88 L HN 0.283 nan 8.230 nan 0.000 0.456 89 P HA -0.176 nan 4.420 nan 0.000 0.217 89 P C -0.091 177.212 177.300 0.005 0.000 1.151 89 P CA 1.465 64.564 63.100 -0.002 0.000 0.849 89 P CB 0.022 31.718 31.700 -0.007 0.000 0.787 90 N N -3.125 115.569 118.700 -0.010 0.000 2.328 90 N HA 0.062 4.803 4.740 0.002 0.000 0.247 90 N C 0.086 175.526 175.510 -0.117 0.000 1.165 90 N CA 0.077 53.109 53.050 -0.031 0.000 0.873 90 N CB -0.837 37.651 38.487 0.000 0.000 1.125 90 N HN 0.074 nan 8.380 nan 0.000 0.513 91 T N -5.337 109.156 114.554 -0.103 0.000 3.145 91 T HA 0.205 4.556 4.350 0.002 0.000 0.281 91 T C 1.110 175.722 174.700 -0.147 0.000 1.003 91 T CA -0.312 61.718 62.100 -0.117 0.000 0.901 91 T CB -0.927 67.988 68.868 0.078 0.000 1.112 91 T HN 0.180 nan 8.240 nan 0.000 0.535 92 C N 1.556 120.788 119.300 -0.114 0.000 2.446 92 C HA 0.216 4.678 4.460 0.002 0.000 0.277 92 C C 3.060 177.926 174.990 -0.207 0.000 1.275 92 C CA 0.942 59.920 59.018 -0.066 0.000 1.727 92 C CB -1.236 26.645 27.740 0.234 0.000 2.010 92 C HN 0.772 nan 8.230 nan 0.000 0.486 93 G N -0.524 108.163 108.800 -0.188 0.000 2.408 93 G HA2 -0.190 3.771 3.960 0.002 0.000 0.217 93 G HA3 -0.190 3.771 3.960 0.002 0.000 0.217 93 G C 1.119 175.968 174.900 -0.086 0.000 1.150 93 G CA 0.832 45.819 45.100 -0.188 0.000 0.776 93 G HN 0.734 nan 8.290 nan 0.000 0.542 94 H N -1.244 117.811 119.070 -0.024 0.000 2.326 94 H HA -0.012 4.545 4.556 0.001 0.000 0.301 94 H C 2.224 177.489 175.328 -0.105 0.000 1.081 94 H CA 1.001 57.021 56.048 -0.047 0.000 1.334 94 H CB -0.161 29.578 29.762 -0.039 0.000 1.385 94 H HN 0.326 nan 8.280 nan 0.000 0.504 95 F N 0.624 120.454 119.950 -0.200 0.000 2.043 95 F HA -0.294 4.233 4.527 0.001 0.000 0.297 95 F C 1.680 177.217 175.800 -0.439 0.000 1.121 95 F CA 1.639 59.383 58.000 -0.427 0.000 1.199 95 F CB -0.574 38.001 39.000 -0.709 0.000 0.968 95 F HN 0.139 nan 8.300 nan 0.000 0.478 96 W N 0.750 121.972 121.300 -0.131 0.000 2.425 96 W HA -0.110 4.551 4.660 0.001 0.000 0.277 96 W C 2.558 179.004 176.519 -0.122 0.000 1.231 96 W CA 1.142 58.382 57.345 -0.175 0.000 1.248 96 W CB -0.479 28.828 29.460 -0.255 0.000 1.117 96 W HN 0.186 nan 8.180 nan 0.000 0.568 97 E N 0.750 120.987 120.200 0.063 0.000 2.077 97 E HA -0.286 4.065 4.350 0.002 0.000 0.193 97 E C 2.142 178.749 176.600 0.011 0.000 0.989 97 E CA 1.569 58.009 56.400 0.067 0.000 0.800 97 E CB -0.347 29.380 29.700 0.045 0.000 0.746 97 E HN 0.317 nan 8.360 nan 0.000 0.452 98 M N 0.376 119.896 119.600 -0.132 0.000 2.086 98 M HA -0.158 4.323 4.480 0.002 0.000 0.261 98 M C 2.084 178.264 176.300 -0.200 0.000 1.067 98 M CA 1.394 56.564 55.300 -0.216 0.000 1.116 98 M CB -0.015 32.392 32.600 -0.323 0.000 1.348 98 M HN 0.076 nan 8.290 nan 0.000 0.407 99 V N 0.331 120.094 119.914 -0.252 0.000 2.282 99 V HA -0.333 3.788 4.120 0.002 0.000 0.249 99 V C 2.170 178.286 176.094 0.036 0.000 1.057 99 V CA 2.432 64.647 62.300 -0.141 0.000 1.032 99 V CB -1.144 30.672 31.823 -0.011 0.000 0.645 99 V HN 0.790 nan 8.190 nan 0.000 0.447 100 W N 1.169 122.453 121.300 -0.026 0.000 2.378 100 W HA -0.147 4.515 4.660 0.003 0.000 0.313 100 W C 2.369 178.856 176.519 -0.053 0.000 1.197 100 W CA 2.018 59.361 57.345 -0.004 0.000 1.304 100 W CB -0.266 29.208 29.460 0.024 0.000 1.148 100 W HN 0.375 nan 8.180 nan 0.000 0.494 101 E N -0.089 120.169 120.200 0.096 0.000 2.110 101 E HA -0.252 4.099 4.350 0.002 0.000 0.193 101 E C 1.933 178.438 176.600 -0.159 0.000 0.988 101 E CA 1.079 57.422 56.400 -0.095 0.000 0.804 101 E CB -0.365 29.098 29.700 -0.395 0.000 0.745 101 E HN 0.177 nan 8.360 nan 0.000 0.458 102 Q N 0.457 120.165 119.800 -0.153 0.000 2.482 102 Q HA 0.016 4.357 4.340 0.002 0.000 0.209 102 Q C -0.059 175.871 176.000 -0.117 0.000 0.961 102 Q CA 0.308 56.039 55.803 -0.120 0.000 0.945 102 Q CB 0.134 28.798 28.738 -0.123 0.000 1.012 102 Q HN 0.208 nan 8.270 nan 0.000 0.515 103 K N 0.472 120.770 120.400 -0.171 0.000 3.077 103 K HA -0.123 4.198 4.320 0.002 0.000 0.264 103 K C -0.543 175.994 176.600 -0.105 0.000 1.008 103 K CA 0.295 56.470 56.287 -0.186 0.000 0.740 103 K CB -1.601 30.807 32.500 -0.153 0.000 1.273 103 K HN 0.082 nan 8.250 nan 0.000 0.477 104 S N -0.148 115.493 115.700 -0.099 0.000 2.585 104 S HA 0.247 4.718 4.470 0.002 0.000 0.273 104 S C 1.232 175.781 174.600 -0.084 0.000 1.339 104 S CA -0.600 57.556 58.200 -0.074 0.000 1.028 104 S CB 1.694 64.848 63.200 -0.076 0.000 0.906 104 S HN 0.451 nan 8.310 nan 0.000 0.528 105 R N 0.948 121.371 120.500 -0.129 0.000 2.257 105 R HA 0.310 4.651 4.340 0.002 0.000 0.195 105 R C 0.550 176.820 176.300 -0.051 0.000 0.921 105 R CA 0.702 56.667 56.100 -0.225 0.000 1.069 105 R CB -0.044 29.872 30.300 -0.639 0.000 1.115 105 R HN 0.692 nan 8.270 nan 0.000 0.571 106 G N -0.502 108.303 108.800 0.008 0.000 2.612 106 G HA2 0.571 4.532 3.960 0.002 0.000 0.298 106 G HA3 0.571 4.532 3.960 0.002 0.000 0.298 106 G C -1.763 173.201 174.900 0.107 0.000 1.336 106 G CA -0.482 44.692 45.100 0.123 0.000 0.953 106 G HN -0.006 nan 8.290 nan 0.000 0.482 107 V N 0.772 120.779 119.914 0.155 0.000 2.531 107 V HA 0.495 4.616 4.120 0.002 0.000 0.301 107 V C -0.371 175.706 176.094 -0.028 0.000 1.034 107 V CA -0.724 61.638 62.300 0.104 0.000 0.865 107 V CB 1.703 33.686 31.823 0.267 0.000 0.995 107 V HN 0.571 nan 8.190 nan 0.000 0.424 108 V N 5.960 125.813 119.914 -0.101 0.000 2.370 108 V HA 0.483 4.604 4.120 0.002 0.000 0.283 108 V C -0.073 175.835 176.094 -0.310 0.000 1.023 108 V CA -0.314 61.854 62.300 -0.221 0.000 0.857 108 V CB 1.519 33.045 31.823 -0.494 0.000 0.985 108 V HN 0.907 nan 8.190 nan 0.000 0.443 109 M N 5.846 125.255 119.600 -0.319 0.000 2.114 109 M HA 0.493 4.974 4.480 0.002 0.000 0.332 109 M C -0.373 175.843 176.300 -0.140 0.000 1.014 109 M CA -0.415 54.607 55.300 -0.463 0.000 0.956 109 M CB 1.067 33.377 32.600 -0.483 0.000 1.551 109 M HN 0.575 nan 8.290 nan 0.000 0.427 110 L N 4.061 125.157 121.223 -0.211 0.000 2.818 110 L HA 0.306 4.647 4.340 0.002 0.000 0.243 110 L C -0.251 176.621 176.870 0.003 0.000 1.185 110 L CA -0.336 54.474 54.840 -0.051 0.000 0.988 110 L CB -0.737 41.227 42.059 -0.158 0.000 1.292 110 L HN 0.720 nan 8.230 nan 0.000 0.519 111 N N -1.024 117.711 118.700 0.058 0.000 2.571 111 N HA 0.529 5.270 4.740 0.002 0.000 0.273 111 N C -0.667 175.028 175.510 0.307 0.000 1.340 111 N CA -0.976 52.143 53.050 0.115 0.000 0.789 111 N CB 1.285 39.805 38.487 0.055 0.000 1.514 111 N HN -0.118 nan 8.380 nan 0.000 0.499 112 R N 0.011 120.658 120.500 0.244 0.000 2.540 112 R HA 0.392 4.733 4.340 0.002 0.000 0.287 112 R C 0.711 177.151 176.300 0.233 0.000 0.980 112 R CA -0.918 55.357 56.100 0.292 0.000 0.966 112 R CB 1.577 31.974 30.300 0.162 0.000 1.106 112 R HN 0.444 nan 8.270 nan 0.000 0.480 113 V N 1.807 121.874 119.914 0.255 0.000 2.370 113 V HA -0.226 3.895 4.120 0.002 0.000 0.252 113 V C 1.046 177.200 176.094 0.100 0.000 1.068 113 V CA 1.729 64.129 62.300 0.168 0.000 1.061 113 V CB -0.383 31.501 31.823 0.102 0.000 0.656 113 V HN 0.676 nan 8.190 nan 0.000 0.455 114 M N -0.182 119.468 119.600 0.084 0.000 2.263 114 M HA 0.473 4.954 4.480 0.002 0.000 0.295 114 M C -1.373 174.951 176.300 0.040 0.000 1.028 114 M CA -0.223 55.106 55.300 0.048 0.000 0.921 114 M CB 2.162 34.780 32.600 0.029 0.000 1.601 114 M HN 0.141 nan 8.290 nan 0.000 0.440 115 E N 3.721 123.933 120.200 0.020 0.000 2.275 115 E HA 0.356 4.707 4.350 0.002 0.000 0.270 115 E C -1.013 175.563 176.600 -0.039 0.000 0.882 115 E CA -0.722 55.671 56.400 -0.013 0.000 0.758 115 E CB 1.905 31.594 29.700 -0.018 0.000 1.195 115 E HN 0.710 nan 8.360 nan 0.000 0.419 116 K N 1.023 121.384 120.400 -0.065 0.000 3.129 116 K HA -0.256 4.065 4.320 0.002 0.000 0.273 116 K C 0.566 177.164 176.600 -0.003 0.000 1.123 116 K CA 0.565 56.819 56.287 -0.056 0.000 0.800 116 K CB -1.549 30.891 32.500 -0.099 0.000 1.238 116 K HN 1.084 nan 8.250 nan 0.000 0.492 117 G N -0.675 108.127 108.800 0.003 0.000 2.153 117 G HA2 -0.339 3.622 3.960 0.002 0.000 0.252 117 G HA3 -0.339 3.622 3.960 0.002 0.000 0.252 117 G C -0.087 174.820 174.900 0.011 0.000 0.994 117 G CA 0.554 45.661 45.100 0.012 0.000 0.698 117 G HN 0.405 nan 8.290 nan 0.000 0.521 118 S N -0.859 114.847 115.700 0.009 0.000 2.568 118 S HA 0.732 5.203 4.470 0.002 0.000 0.293 118 S C 0.042 174.649 174.600 0.012 0.000 1.089 118 S CA -0.846 57.359 58.200 0.010 0.000 0.945 118 S CB 1.878 65.085 63.200 0.013 0.000 1.077 118 S HN 0.416 nan 8.310 nan 0.000 0.485 119 L N 2.734 123.961 121.223 0.007 0.000 2.319 119 L HA 0.390 4.731 4.340 0.002 0.000 0.280 119 L C 0.885 177.764 176.870 0.014 0.000 1.099 119 L CA -0.381 54.466 54.840 0.011 0.000 0.828 119 L CB 0.456 42.514 42.059 -0.002 0.000 1.150 119 L HN 0.547 nan 8.230 nan 0.000 0.442 120 K N 2.083 122.507 120.400 0.040 0.000 2.353 120 K HA 0.224 4.545 4.320 0.002 0.000 0.195 120 K C -0.099 176.533 176.600 0.053 0.000 1.031 120 K CA 0.190 56.509 56.287 0.052 0.000 1.079 120 K CB 0.187 32.736 32.500 0.082 0.000 0.857 120 K HN 0.830 nan 8.250 nan 0.000 0.535 121 C N -3.189 116.141 119.300 0.051 0.000 3.045 121 C HA 0.713 5.174 4.460 0.002 0.000 0.338 121 C C -0.517 174.507 174.990 0.057 0.000 1.267 121 C CA -1.535 57.502 59.018 0.033 0.000 1.177 121 C CB 0.398 28.172 27.740 0.057 0.000 1.380 121 C HN 0.238 nan 8.230 nan 0.000 0.469 122 A N 0.585 123.434 122.820 0.048 0.000 2.313 122 A HA 0.624 4.945 4.320 0.002 0.000 0.261 122 A C 0.195 177.831 177.584 0.087 0.000 1.090 122 A CA 0.077 52.145 52.037 0.053 0.000 0.807 122 A CB 0.276 19.305 19.000 0.048 0.000 1.055 122 A HN 1.318 nan 8.150 nan 0.000 0.492 123 Q N 0.869 120.628 119.800 -0.069 0.000 2.431 123 Q HA 0.254 4.595 4.340 0.002 0.000 0.234 123 Q C -0.366 175.541 176.000 -0.155 0.000 1.203 123 Q CA 0.407 56.006 55.803 -0.340 0.000 0.902 123 Q CB -0.454 28.050 28.738 -0.390 0.000 1.455 123 Q HN 0.683 nan 8.270 nan 0.000 0.515 124 Y N 1.698 122.011 120.300 0.021 0.000 2.461 124 Y HA 0.371 4.921 4.550 0.001 0.000 0.277 124 Y C -0.705 175.586 175.900 0.652 0.000 1.182 124 Y CA -1.245 57.057 58.100 0.338 0.000 1.276 124 Y CB -0.348 38.239 38.460 0.211 0.000 1.087 124 Y HN 0.413 nan 8.280 nan 0.000 0.519 125 W N 0.505 121.776 121.300 -0.050 0.000 3.032 125 W HA 0.756 5.417 4.660 0.002 0.000 0.335 125 W C -3.205 173.253 176.519 -0.100 0.000 1.154 125 W CA -3.246 54.069 57.345 -0.051 0.000 1.204 125 W CB 0.892 30.200 29.460 -0.254 0.000 1.416 125 W HN -0.299 nan 8.180 nan 0.000 0.521 126 P HA 0.048 nan 4.420 nan 0.000 0.271 126 P C -0.233 177.002 177.300 -0.109 0.000 1.220 126 P CA 0.459 63.485 63.100 -0.123 0.000 0.768 126 P CB 1.872 33.538 31.700 -0.056 0.000 0.848 127 Q N 1.437 121.122 119.800 -0.193 0.000 2.354 127 Q HA 0.052 4.393 4.340 0.002 0.000 0.203 127 Q C 0.322 176.307 176.000 -0.026 0.000 0.933 127 Q CA 0.995 56.735 55.803 -0.105 0.000 0.901 127 Q CB 0.223 28.861 28.738 -0.166 0.000 1.007 127 Q HN 0.480 nan 8.270 nan 0.000 0.495 128 K N 0.482 120.856 120.400 -0.044 0.000 2.378 128 K HA 0.108 4.429 4.320 0.002 0.000 0.252 128 K C 0.285 176.870 176.600 -0.025 0.000 0.931 128 K CA -0.310 55.961 56.287 -0.027 0.000 0.794 128 K CB 1.567 34.044 32.500 -0.038 0.000 1.181 128 K HN 0.020 nan 8.250 nan 0.000 0.425 129 E N 1.992 122.184 120.200 -0.013 0.000 2.153 129 E HA -0.221 4.130 4.350 0.002 0.000 0.194 129 E C 0.272 176.857 176.600 -0.025 0.000 0.988 129 E CA 1.571 57.963 56.400 -0.015 0.000 0.811 129 E CB 0.066 29.762 29.700 -0.007 0.000 0.746 129 E HN 0.560 nan 8.360 nan 0.000 0.466 130 E N 1.246 121.430 120.200 -0.027 0.000 2.338 130 E HA -0.010 4.341 4.350 0.002 0.000 0.197 130 E C 0.192 176.767 176.600 -0.042 0.000 1.007 130 E CA 0.745 57.126 56.400 -0.031 0.000 0.849 130 E CB -0.029 29.654 29.700 -0.029 0.000 0.774 130 E HN 0.173 nan 8.360 nan 0.000 0.506 131 K N 1.850 122.220 120.400 -0.051 0.000 2.530 131 K HA 0.183 4.504 4.320 0.002 0.000 0.230 131 K C -0.790 175.761 176.600 -0.081 0.000 1.002 131 K CA -0.383 55.863 56.287 -0.067 0.000 1.014 131 K CB 1.060 33.516 32.500 -0.073 0.000 1.286 131 K HN 0.018 nan 8.250 nan 0.000 0.480 132 E N 1.820 121.970 120.200 -0.084 0.000 2.421 132 E HA 0.262 4.613 4.350 0.002 0.000 0.253 132 E C -0.045 176.465 176.600 -0.151 0.000 1.277 132 E CA -0.167 56.172 56.400 -0.101 0.000 0.968 132 E CB 0.601 30.246 29.700 -0.091 0.000 1.040 132 E HN 0.280 nan 8.360 nan 0.000 0.512 133 M N 0.668 120.148 119.600 -0.199 0.000 2.395 133 M HA 0.424 4.905 4.480 0.002 0.000 0.307 133 M C -1.220 174.799 176.300 -0.468 0.000 1.091 133 M CA -0.746 54.341 55.300 -0.355 0.000 0.919 133 M CB 1.683 34.045 32.600 -0.397 0.000 1.662 133 M HN 0.292 nan 8.290 nan 0.000 0.440 134 I N 2.988 123.228 120.570 -0.549 0.000 2.418 134 I HA 0.350 4.521 4.170 0.002 0.000 0.287 134 I C -1.176 174.602 176.117 -0.563 0.000 1.008 134 I CA -0.386 60.656 61.300 -0.430 0.000 1.104 134 I CB 1.308 39.179 38.000 -0.216 0.000 1.264 134 I HN 0.621 nan 8.210 nan 0.000 0.438 135 F N 4.956 124.895 119.950 -0.018 0.000 2.329 135 F HA 0.334 4.862 4.527 0.001 0.000 0.362 135 F C 1.676 177.471 175.800 -0.008 0.000 1.113 135 F CA -0.490 57.514 58.000 0.006 0.000 1.212 135 F CB 0.390 39.423 39.000 0.055 0.000 1.509 135 F HN 0.489 nan 8.300 nan 0.000 0.546 136 E N 1.019 121.259 120.200 0.065 0.000 2.097 136 E HA -0.265 4.086 4.350 0.002 0.000 0.196 136 E C 1.532 178.171 176.600 0.064 0.000 1.000 136 E CA 1.866 58.290 56.400 0.040 0.000 0.804 136 E CB -0.123 29.582 29.700 0.008 0.000 0.740 136 E HN 0.676 nan 8.360 nan 0.000 0.454 137 D N 0.798 121.250 120.400 0.087 0.000 2.117 137 D HA -0.151 4.491 4.640 0.002 0.000 0.197 137 D C 1.915 178.271 176.300 0.093 0.000 0.987 137 D CA 2.051 56.102 54.000 0.085 0.000 0.829 137 D CB -0.827 40.026 40.800 0.087 0.000 0.961 137 D HN 0.278 nan 8.370 nan 0.000 0.460 138 T N -4.004 110.619 114.554 0.114 0.000 3.069 138 T HA 0.097 4.448 4.350 0.002 0.000 0.252 138 T C 0.408 175.134 174.700 0.044 0.000 1.053 138 T CA -0.382 61.771 62.100 0.088 0.000 0.964 138 T CB -0.489 68.436 68.868 0.096 0.000 1.005 138 T HN 0.031 nan 8.240 nan 0.000 0.532 139 N N 1.572 120.305 118.700 0.054 0.000 2.667 139 N HA -0.108 4.633 4.740 0.002 0.000 0.263 139 N C -1.083 174.403 175.510 -0.039 0.000 1.038 139 N CA 0.557 53.610 53.050 0.004 0.000 0.749 139 N CB -1.375 37.093 38.487 -0.032 0.000 0.892 139 N HN 0.620 nan 8.380 nan 0.000 0.546 140 L N -0.137 121.116 121.223 0.051 0.000 2.422 140 L HA 0.470 4.811 4.340 0.002 0.000 0.264 140 L C 0.230 177.167 176.870 0.112 0.000 0.984 140 L CA -0.739 54.112 54.840 0.020 0.000 0.819 140 L CB 2.497 44.590 42.059 0.057 0.000 1.330 140 L HN -0.004 nan 8.230 nan 0.000 0.410 141 K N 2.500 122.903 120.400 0.004 0.000 2.221 141 K HA 0.687 5.008 4.320 0.002 0.000 0.258 141 K C -1.675 174.907 176.600 -0.029 0.000 0.944 141 K CA -0.666 55.608 56.287 -0.021 0.000 0.823 141 K CB 1.950 34.416 32.500 -0.057 0.000 1.113 141 K HN 0.408 nan 8.250 nan 0.000 0.431 142 L N 3.002 124.192 121.223 -0.055 0.000 2.356 142 L HA 0.522 4.863 4.340 0.002 0.000 0.277 142 L C -1.441 175.370 176.870 -0.099 0.000 0.996 142 L CA 0.180 54.948 54.840 -0.120 0.000 0.822 142 L CB 2.105 44.054 42.059 -0.184 0.000 1.256 142 L HN 0.684 nan 8.230 nan 0.000 0.413 143 T N 5.464 119.970 114.554 -0.081 0.000 2.879 143 T HA 0.409 4.760 4.350 0.002 0.000 0.290 143 T C -0.903 173.779 174.700 -0.030 0.000 0.993 143 T CA -0.397 61.673 62.100 -0.050 0.000 0.975 143 T CB 1.407 70.253 68.868 -0.037 0.000 0.981 143 T HN 0.536 nan 8.240 nan 0.000 0.439 144 L N 5.086 126.303 121.223 -0.010 0.000 2.433 144 L HA 0.270 4.611 4.340 0.002 0.000 0.275 144 L C 0.652 177.523 176.870 0.003 0.000 1.128 144 L CA 0.055 54.902 54.840 0.012 0.000 0.875 144 L CB -0.300 41.783 42.059 0.041 0.000 1.171 144 L HN 0.587 nan 8.230 nan 0.000 0.463 145 I N 2.493 123.063 120.570 0.001 0.000 2.494 145 I HA 0.134 4.305 4.170 0.002 0.000 0.250 145 I C 0.773 176.892 176.117 0.004 0.000 1.112 145 I CA 1.019 62.320 61.300 0.001 0.000 1.438 145 I CB -1.120 36.881 38.000 0.001 0.000 1.111 145 I HN 0.799 nan 8.210 nan 0.000 0.431 146 S N -0.432 115.270 115.700 0.003 0.000 2.586 146 S HA 0.484 4.955 4.470 0.002 0.000 0.277 146 S C -0.978 173.624 174.600 0.004 0.000 1.131 146 S CA -0.924 57.279 58.200 0.006 0.000 0.848 146 S CB 2.625 65.827 63.200 0.004 0.000 1.091 146 S HN 0.186 nan 8.310 nan 0.000 0.453 147 E N -0.126 120.082 120.200 0.013 0.000 2.312 147 E HA 0.585 4.936 4.350 0.002 0.000 0.267 147 E C -2.011 174.598 176.600 0.015 0.000 0.894 147 E CA -0.515 55.896 56.400 0.019 0.000 0.773 147 E CB 1.783 31.509 29.700 0.043 0.000 1.241 147 E HN 0.639 nan 8.360 nan 0.000 0.432 148 D N 3.645 124.054 120.400 0.015 0.000 2.336 148 D HA 0.256 4.897 4.640 0.002 0.000 0.248 148 D C -1.197 175.096 176.300 -0.012 0.000 1.326 148 D CA -0.360 53.645 54.000 0.009 0.000 0.973 148 D CB 0.544 41.359 40.800 0.025 0.000 1.255 148 D HN 0.345 nan 8.370 nan 0.000 0.558 149 I N 4.445 124.998 120.570 -0.028 0.000 2.294 149 I HA 0.150 4.321 4.170 0.002 0.000 0.295 149 I C 0.755 176.801 176.117 -0.120 0.000 1.098 149 I CA -0.469 60.792 61.300 -0.065 0.000 1.277 149 I CB 0.196 38.176 38.000 -0.033 0.000 1.434 149 I HN 0.021 nan 8.210 nan 0.000 0.498 150 K N 3.328 123.576 120.400 -0.254 0.000 2.399 150 K HA 0.324 4.645 4.320 0.002 0.000 0.247 150 K C 1.322 177.815 176.600 -0.178 0.000 1.036 150 K CA -0.356 55.770 56.287 -0.268 0.000 0.977 150 K CB 0.645 32.805 32.500 -0.566 0.000 1.272 150 K HN 0.498 nan 8.250 nan 0.000 0.501 151 S N -0.450 115.234 115.700 -0.026 0.000 2.383 151 S HA -0.166 4.305 4.470 0.002 0.000 0.227 151 S C 1.852 176.495 174.600 0.072 0.000 1.026 151 S CA 1.328 59.547 58.200 0.031 0.000 0.981 151 S CB -0.607 62.619 63.200 0.044 0.000 0.818 151 S HN 0.713 nan 8.310 nan 0.000 0.472 152 Y N 0.095 120.262 120.300 -0.221 0.000 2.442 152 Y HA 0.572 5.123 4.550 0.002 0.000 0.250 152 Y C 0.441 176.182 175.900 -0.266 0.000 1.113 152 Y CA -1.404 56.564 58.100 -0.220 0.000 1.273 152 Y CB 0.118 38.540 38.460 -0.064 0.000 1.138 152 Y HN 0.380 nan 8.280 nan 0.000 0.522 153 Y N -1.490 118.560 120.300 -0.416 0.000 2.713 153 Y HA 0.760 5.311 4.550 0.002 0.000 0.335 153 Y C -1.499 174.292 175.900 -0.183 0.000 1.222 153 Y CA -2.080 55.792 58.100 -0.379 0.000 1.061 153 Y CB 1.223 39.494 38.460 -0.315 0.000 1.314 153 Y HN -0.173 nan 8.280 nan 0.000 0.453 154 T N 1.852 116.540 114.554 0.223 0.000 2.893 154 T HA 0.707 5.058 4.350 0.002 0.000 0.291 154 T C -1.502 173.385 174.700 0.312 0.000 1.028 154 T CA -0.675 61.528 62.100 0.172 0.000 0.995 154 T CB 1.803 70.724 68.868 0.089 0.000 1.051 154 T HN 0.623 nan 8.240 nan 0.000 0.470 155 V N 3.594 123.607 119.914 0.165 0.000 2.588 155 V HA 0.602 4.723 4.120 0.002 0.000 0.304 155 V C -0.343 175.694 176.094 -0.095 0.000 1.042 155 V CA -0.922 61.340 62.300 -0.063 0.000 0.877 155 V CB 1.868 33.631 31.823 -0.100 0.000 0.996 155 V HN 0.733 nan 8.190 nan 0.000 0.425 156 R N 3.154 123.560 120.500 -0.157 0.000 2.686 156 R HA 0.618 4.959 4.340 0.002 0.000 0.286 156 R C -1.045 175.190 176.300 -0.109 0.000 0.969 156 R CA -0.822 55.217 56.100 -0.102 0.000 0.898 156 R CB 2.495 32.723 30.300 -0.120 0.000 1.183 156 R HN 0.652 nan 8.270 nan 0.000 0.456 157 Q N 2.240 122.004 119.800 -0.061 0.000 2.271 157 Q HA 0.504 4.845 4.340 0.002 0.000 0.258 157 Q C -0.885 175.105 176.000 -0.018 0.000 0.936 157 Q CA -0.438 55.343 55.803 -0.037 0.000 0.909 157 Q CB 1.721 30.448 28.738 -0.019 0.000 1.253 157 Q HN 0.339 nan 8.270 nan 0.000 0.440 158 L N 1.258 122.478 121.223 -0.004 0.000 2.371 158 L HA 0.513 4.854 4.340 0.002 0.000 0.262 158 L C -0.601 176.266 176.870 -0.006 0.000 1.006 158 L CA -0.741 54.091 54.840 -0.014 0.000 0.818 158 L CB 2.372 44.411 42.059 -0.033 0.000 1.354 158 L HN 0.572 nan 8.230 nan 0.000 0.415 159 E N 2.185 122.375 120.200 -0.018 0.000 2.158 159 E HA 0.490 4.842 4.350 0.002 0.000 0.271 159 E C -1.763 174.833 176.600 -0.006 0.000 0.911 159 E CA -0.790 55.616 56.400 0.009 0.000 0.767 159 E CB 2.018 31.726 29.700 0.013 0.000 1.120 159 E HN 0.386 nan 8.360 nan 0.000 0.405 160 L N 4.505 125.766 121.223 0.064 0.000 2.325 160 L HA 0.400 4.742 4.340 0.002 0.000 0.281 160 L C -0.962 176.016 176.870 0.180 0.000 1.004 160 L CA -0.237 54.658 54.840 0.091 0.000 0.823 160 L CB 1.541 43.719 42.059 0.197 0.000 1.236 160 L HN 0.645 nan 8.230 nan 0.000 0.415 161 E N 4.019 124.234 120.200 0.025 0.000 2.199 161 E HA 0.268 4.619 4.350 0.002 0.000 0.269 161 E C -1.081 175.337 176.600 -0.303 0.000 0.899 161 E CA -0.738 55.631 56.400 -0.052 0.000 0.772 161 E CB 1.244 30.928 29.700 -0.027 0.000 1.155 161 E HN 0.598 nan 8.360 nan 0.000 0.408 162 N N 5.953 124.324 118.700 -0.549 0.000 2.521 162 N HA 0.077 4.818 4.740 0.002 0.000 0.236 162 N C 0.825 176.155 175.510 -0.301 0.000 1.067 162 N CA -0.040 52.585 53.050 -0.709 0.000 0.939 162 N CB 0.506 38.328 38.487 -1.109 0.000 1.201 162 N HN 0.728 nan 8.380 nan 0.000 0.511 163 L N 1.878 122.978 121.223 -0.206 0.000 2.263 163 L HA -0.212 4.129 4.340 0.002 0.000 0.216 163 L C 1.882 178.699 176.870 -0.087 0.000 1.111 163 L CA 1.127 55.901 54.840 -0.111 0.000 0.773 163 L CB -0.462 41.550 42.059 -0.080 0.000 0.906 163 L HN 0.467 nan 8.230 nan 0.000 0.439 164 T N -1.472 113.016 114.554 -0.110 0.000 2.668 164 T HA -0.171 4.180 4.350 0.002 0.000 0.262 164 T C 1.946 176.625 174.700 -0.035 0.000 1.045 164 T CA 2.043 64.106 62.100 -0.063 0.000 1.152 164 T CB -0.403 68.428 68.868 -0.062 0.000 0.864 164 T HN 0.551 nan 8.240 nan 0.000 0.419 165 T N -1.134 113.399 114.554 -0.036 0.000 2.976 165 T HA 0.086 4.437 4.350 0.002 0.000 0.257 165 T C 1.292 176.005 174.700 0.021 0.000 1.051 165 T CA 1.043 63.154 62.100 0.020 0.000 1.141 165 T CB -0.188 68.730 68.868 0.083 0.000 0.881 165 T HN 0.431 nan 8.240 nan 0.000 0.461 166 Q N -0.069 119.725 119.800 -0.009 0.000 2.400 166 Q HA -0.145 4.196 4.340 0.002 0.000 0.206 166 Q C -0.148 175.888 176.000 0.059 0.000 0.638 166 Q CA 0.677 56.483 55.803 0.005 0.000 1.330 166 Q CB -1.326 27.420 28.738 0.013 0.000 1.274 166 Q HN 0.872 nan 8.270 nan 0.000 0.870 167 E N 0.380 120.657 120.200 0.129 0.000 2.392 167 E HA 0.321 4.672 4.350 0.002 0.000 0.259 167 E C -0.521 176.265 176.600 0.310 0.000 1.108 167 E CA 0.493 57.038 56.400 0.242 0.000 0.916 167 E CB 1.160 31.088 29.700 0.379 0.000 0.989 167 E HN 0.062 nan 8.360 nan 0.000 0.432 168 T N 2.456 117.176 114.554 0.276 0.000 2.876 168 T HA 0.540 4.891 4.350 0.002 0.000 0.289 168 T C -1.140 173.697 174.700 0.230 0.000 1.014 168 T CA -0.624 61.631 62.100 0.259 0.000 0.986 168 T CB 0.780 69.727 68.868 0.132 0.000 1.021 168 T HN 0.481 nan 8.240 nan 0.000 0.458 169 R N 2.211 122.861 120.500 0.250 0.000 2.744 169 R HA 0.432 4.773 4.340 0.002 0.000 0.279 169 R C -1.043 175.313 176.300 0.094 0.000 0.977 169 R CA -0.960 55.208 56.100 0.112 0.000 0.906 169 R CB 2.130 32.431 30.300 0.002 0.000 1.197 169 R HN 0.651 nan 8.270 nan 0.000 0.463 170 E N 3.532 123.762 120.200 0.049 0.000 2.146 170 E HA 0.233 4.584 4.350 0.002 0.000 0.282 170 E C -0.697 175.923 176.600 0.033 0.000 0.989 170 E CA -0.531 55.893 56.400 0.040 0.000 0.799 170 E CB 0.773 30.489 29.700 0.028 0.000 1.088 170 E HN 0.292 nan 8.360 nan 0.000 0.397 171 I N 5.699 126.305 120.570 0.060 0.000 2.404 171 I HA 0.279 4.450 4.170 0.002 0.000 0.293 171 I C -0.030 176.139 176.117 0.086 0.000 0.992 171 I CA -0.815 60.544 61.300 0.099 0.000 1.149 171 I CB 1.202 39.329 38.000 0.213 0.000 1.315 171 I HN 0.608 nan 8.210 nan 0.000 0.446 172 L N 5.567 126.838 121.223 0.080 0.000 2.292 172 L HA 0.345 4.686 4.340 0.002 0.000 0.284 172 L C 0.112 177.003 176.870 0.036 0.000 1.065 172 L CA -0.450 54.387 54.840 -0.005 0.000 0.806 172 L CB 0.939 43.026 42.059 0.047 0.000 1.175 172 L HN 0.525 nan 8.230 nan 0.000 0.431 173 H N 4.401 123.328 119.070 -0.238 0.000 2.685 173 H HA 0.308 4.865 4.556 0.002 0.000 0.307 173 H C -1.495 173.643 175.328 -0.316 0.000 1.017 173 H CA -0.596 55.357 56.048 -0.158 0.000 1.237 173 H CB 0.806 30.454 29.762 -0.191 0.000 1.409 173 H HN 0.321 nan 8.280 nan 0.000 0.488 174 F N 4.707 124.534 119.950 -0.205 0.000 2.371 174 F HA 0.189 4.717 4.527 0.002 0.000 0.363 174 F C 0.672 176.514 175.800 0.070 0.000 1.122 174 F CA -0.442 57.532 58.000 -0.043 0.000 1.129 174 F CB 0.569 39.429 39.000 -0.233 0.000 1.173 174 F HN 0.544 nan 8.300 nan 0.000 0.489 175 H N 3.979 123.158 119.070 0.182 0.000 2.595 175 H HA 0.196 4.754 4.556 0.002 0.000 0.313 175 H C -1.335 174.023 175.328 0.051 0.000 1.023 175 H CA -0.953 55.134 56.048 0.064 0.000 1.218 175 H CB 0.723 30.513 29.762 0.048 0.000 1.403 175 H HN 0.642 nan 8.280 nan 0.000 0.477 176 Y N 5.291 125.470 120.300 -0.202 0.000 2.486 176 Y HA 0.027 4.578 4.550 0.002 0.000 0.348 176 Y C 1.012 176.758 175.900 -0.256 0.000 1.000 176 Y CA 0.082 57.845 58.100 -0.561 0.000 1.253 176 Y CB 0.839 38.797 38.460 -0.837 0.000 1.140 176 Y HN 0.712 nan 8.280 nan 0.000 0.526 177 T N -1.491 112.720 114.554 -0.573 0.000 3.069 177 T HA -0.004 4.347 4.350 0.002 0.000 0.252 177 T C 1.074 175.588 174.700 -0.311 0.000 1.053 177 T CA 0.609 62.437 62.100 -0.454 0.000 0.964 177 T CB -0.259 68.330 68.868 -0.465 0.000 1.005 177 T HN 0.644 nan 8.240 nan 0.000 0.532 178 T N -2.862 111.391 114.554 -0.502 0.000 3.092 178 T HA 0.187 4.538 4.350 0.002 0.000 0.258 178 T C 0.272 174.961 174.700 -0.018 0.000 1.031 178 T CA -0.852 61.089 62.100 -0.265 0.000 0.925 178 T CB -0.315 68.387 68.868 -0.276 0.000 1.036 178 T HN 0.468 nan 8.240 nan 0.000 0.544 179 W N 5.146 126.479 121.300 0.055 0.000 2.264 179 W HA 0.258 4.919 4.660 0.002 0.000 0.331 179 W C -2.381 174.141 176.519 0.004 0.000 1.364 179 W CA -2.215 55.234 57.345 0.174 0.000 1.253 179 W CB 0.667 30.250 29.460 0.204 0.000 1.215 179 W HN 0.133 nan 8.180 nan 0.000 0.561 180 P HA -0.058 nan 4.420 nan 0.000 0.269 180 P C 0.354 177.727 177.300 0.122 0.000 1.215 180 P CA 0.274 63.368 63.100 -0.009 0.000 0.780 180 P CB 1.172 32.780 31.700 -0.153 0.000 0.898 181 D N 0.489 120.873 120.400 -0.026 0.000 2.104 181 D HA -0.054 4.587 4.640 0.002 0.000 0.194 181 D C 0.293 176.338 176.300 -0.426 0.000 0.994 181 D CA 1.566 55.413 54.000 -0.256 0.000 0.830 181 D CB -0.270 40.270 40.800 -0.432 0.000 0.959 181 D HN 0.325 nan 8.370 nan 0.000 0.452 182 F N -1.076 118.911 119.950 0.061 0.000 2.522 182 F HA 0.539 5.067 4.527 0.002 0.000 0.324 182 F C 1.384 177.188 175.800 0.007 0.000 1.077 182 F CA -0.303 57.721 58.000 0.038 0.000 0.944 182 F CB 1.675 40.682 39.000 0.010 0.000 1.175 182 F HN 0.124 nan 8.300 nan 0.000 0.468 183 G N 0.726 109.650 108.800 0.207 0.000 2.569 183 G HA2 0.045 4.006 3.960 0.002 0.000 0.259 183 G HA3 0.045 4.006 3.960 0.002 0.000 0.259 183 G C -0.940 173.936 174.900 -0.040 0.000 1.263 183 G CA -0.314 44.815 45.100 0.049 0.000 0.928 183 G HN 1.493 nan 8.290 nan 0.000 0.572 184 V N -3.633 116.103 119.914 -0.296 0.000 3.158 184 V HA 0.887 5.008 4.120 0.002 0.000 0.311 184 V C -2.491 173.062 176.094 -0.901 0.000 1.181 184 V CA -1.740 60.088 62.300 -0.788 0.000 1.054 184 V CB 1.487 32.813 31.823 -0.829 0.000 1.085 184 V HN 0.828 nan 8.190 nan 0.000 0.446 185 P HA 0.253 nan 4.420 nan 0.000 0.269 185 P C 0.325 177.418 177.300 -0.344 0.000 1.215 185 P CA 0.084 62.758 63.100 -0.711 0.000 0.780 185 P CB 0.503 31.824 31.700 -0.631 0.000 0.898 186 E N -0.403 119.696 120.200 -0.167 0.000 2.158 186 E HA -0.022 4.329 4.350 0.002 0.000 0.191 186 E C 0.443 177.055 176.600 0.021 0.000 0.982 186 E CA 0.785 57.147 56.400 -0.063 0.000 0.823 186 E CB 0.149 29.816 29.700 -0.055 0.000 0.766 186 E HN 0.280 nan 8.360 nan 0.000 0.468 187 S N 0.478 116.198 115.700 0.032 0.000 2.502 187 S HA 0.218 4.689 4.470 0.002 0.000 0.304 187 S C -2.100 172.597 174.600 0.161 0.000 1.097 187 S CA -1.810 56.433 58.200 0.071 0.000 1.045 187 S CB 1.369 64.583 63.200 0.023 0.000 1.019 187 S HN -0.140 nan 8.310 nan 0.000 0.481 188 P HA 0.134 nan 4.420 nan 0.000 0.241 188 P C 1.251 178.627 177.300 0.126 0.000 1.191 188 P CA 0.372 63.544 63.100 0.120 0.000 0.771 188 P CB -0.005 31.577 31.700 -0.198 0.000 0.929 189 A N 2.172 125.032 122.820 0.066 0.000 1.859 189 A HA -0.274 4.047 4.320 0.002 0.000 0.218 189 A C 2.561 180.186 177.584 0.068 0.000 1.209 189 A CA 3.273 55.319 52.037 0.015 0.000 0.639 189 A CB -1.680 17.302 19.000 -0.031 0.000 0.835 189 A HN 0.427 nan 8.150 nan 0.000 0.450 190 S N -1.408 114.377 115.700 0.142 0.000 2.356 190 S HA -0.193 4.278 4.470 0.002 0.000 0.223 190 S C 1.858 176.829 174.600 0.618 0.000 1.032 190 S CA 1.596 59.971 58.200 0.292 0.000 1.005 190 S CB -0.852 62.539 63.200 0.318 0.000 0.867 190 S HN 0.522 nan 8.310 nan 0.000 0.449 191 F N 2.479 122.651 119.950 0.371 0.000 2.120 191 F HA -0.023 4.505 4.527 0.002 0.000 0.300 191 F C 2.013 177.902 175.800 0.148 0.000 1.095 191 F CA 1.219 59.360 58.000 0.234 0.000 1.249 191 F CB -0.496 38.610 39.000 0.176 0.000 0.995 191 F HN 0.161 nan 8.300 nan 0.000 0.480 192 L N -0.193 121.039 121.223 0.014 0.000 2.056 192 L HA -0.260 4.081 4.340 0.002 0.000 0.207 192 L C 2.292 178.766 176.870 -0.661 0.000 1.078 192 L CA 1.265 55.825 54.840 -0.468 0.000 0.749 192 L CB -0.830 40.974 42.059 -0.424 0.000 0.901 192 L HN 0.127 nan 8.230 nan 0.000 0.433 193 N N -0.149 118.484 118.700 -0.111 0.000 2.149 193 N HA -0.233 4.508 4.740 0.002 0.000 0.188 193 N C 1.719 177.353 175.510 0.207 0.000 1.019 193 N CA 1.333 54.489 53.050 0.176 0.000 0.857 193 N CB -0.401 38.365 38.487 0.466 0.000 0.997 193 N HN 0.213 nan 8.380 nan 0.000 0.426 194 F N 1.857 121.850 119.950 0.073 0.000 2.075 194 F HA -0.135 4.393 4.527 0.001 0.000 0.297 194 F C 2.180 177.825 175.800 -0.259 0.000 1.113 194 F CA 0.773 58.668 58.000 -0.176 0.000 1.218 194 F CB -0.654 38.327 39.000 -0.033 0.000 0.984 194 F HN -0.042 nan 8.300 nan 0.000 0.472 195 L N 0.218 121.211 121.223 -0.385 0.000 2.013 195 L HA -0.238 4.103 4.340 0.002 0.000 0.212 195 L C 2.278 179.000 176.870 -0.247 0.000 1.073 195 L CA 2.014 56.594 54.840 -0.433 0.000 0.753 195 L CB -1.376 40.329 42.059 -0.590 0.000 0.890 195 L HN 0.273 nan 8.230 nan 0.000 0.432 196 F N -0.518 119.336 119.950 -0.160 0.000 2.171 196 F HA -0.214 4.314 4.527 0.002 0.000 0.300 196 F C 2.312 178.025 175.800 -0.145 0.000 1.090 196 F CA 0.446 58.389 58.000 -0.095 0.000 1.293 196 F CB -0.346 38.682 39.000 0.047 0.000 1.013 196 F HN 0.076 nan 8.300 nan 0.000 0.486 197 K N 0.504 120.887 120.400 -0.028 0.000 2.097 197 K HA -0.086 4.235 4.320 0.002 0.000 0.205 197 K C 2.068 178.436 176.600 -0.388 0.000 1.050 197 K CA 0.848 57.069 56.287 -0.110 0.000 0.938 197 K CB -0.869 31.541 32.500 -0.150 0.000 0.718 197 K HN 0.181 nan 8.250 nan 0.000 0.442 198 V N 1.486 120.950 119.914 -0.749 0.000 2.295 198 V HA -0.227 3.894 4.120 0.002 0.000 0.246 198 V C 2.483 178.266 176.094 -0.518 0.000 1.049 198 V CA 1.628 63.266 62.300 -1.103 0.000 1.024 198 V CB -0.461 30.833 31.823 -0.882 0.000 0.648 198 V HN 0.286 nan 8.190 nan 0.000 0.447 199 R N -0.016 120.326 120.500 -0.263 0.000 2.070 199 R HA -0.183 4.158 4.340 0.002 0.000 0.233 199 R C 2.343 178.587 176.300 -0.094 0.000 1.137 199 R CA 1.808 57.830 56.100 -0.130 0.000 0.945 199 R CB -0.417 29.854 30.300 -0.048 0.000 0.845 199 R HN 0.588 nan 8.270 nan 0.000 0.430 200 E N 0.393 120.555 120.200 -0.064 0.000 2.233 200 E HA -0.207 4.144 4.350 0.002 0.000 0.199 200 E C 1.984 178.589 176.600 0.009 0.000 1.004 200 E CA 1.673 58.065 56.400 -0.012 0.000 0.819 200 E CB -0.044 29.675 29.700 0.032 0.000 0.738 200 E HN 0.388 nan 8.360 nan 0.000 0.478 201 S N -1.181 114.513 115.700 -0.010 0.000 2.428 201 S HA 0.034 4.505 4.470 0.002 0.000 0.230 201 S C 1.737 176.369 174.600 0.052 0.000 1.014 201 S CA 0.713 58.959 58.200 0.076 0.000 0.957 201 S CB 0.380 63.709 63.200 0.215 0.000 0.784 201 S HN 0.398 nan 8.310 nan 0.000 0.499 202 G N 0.235 109.041 108.800 0.010 0.000 2.176 202 G HA2 -0.261 3.700 3.960 0.002 0.000 0.232 202 G HA3 -0.261 3.700 3.960 0.002 0.000 0.232 202 G C 0.931 175.874 174.900 0.072 0.000 0.986 202 G CA 0.383 45.520 45.100 0.062 0.000 0.643 202 G HN 0.546 nan 8.290 nan 0.000 0.522 203 S N -0.148 115.535 115.700 -0.029 0.000 2.442 203 S HA 0.108 4.579 4.470 0.002 0.000 0.236 203 S C 2.090 176.663 174.600 -0.044 0.000 1.007 203 S CA 1.232 59.394 58.200 -0.064 0.000 0.965 203 S CB -0.109 63.050 63.200 -0.067 0.000 0.773 203 S HN 0.514 nan 8.310 nan 0.000 0.504 204 L N 0.640 121.830 121.223 -0.056 0.000 2.554 204 L HA 0.181 4.522 4.340 0.002 0.000 0.225 204 L C 0.579 177.398 176.870 -0.085 0.000 1.104 204 L CA -0.054 54.735 54.840 -0.084 0.000 0.866 204 L CB -0.134 41.874 42.059 -0.086 0.000 1.047 204 L HN 0.085 nan 8.230 nan 0.000 0.468 205 S N 0.728 116.415 115.700 -0.023 0.000 2.579 205 S HA 0.083 4.554 4.470 0.002 0.000 0.275 205 S C -1.397 173.180 174.600 -0.039 0.000 1.345 205 S CA -0.949 57.236 58.200 -0.026 0.000 1.031 205 S CB 1.036 64.238 63.200 0.004 0.000 0.892 205 S HN -0.045 nan 8.310 nan 0.000 0.529 206 P HA -0.190 nan 4.420 nan 0.000 0.216 206 P C 1.143 178.374 177.300 -0.116 0.000 1.157 206 P CA 1.044 64.089 63.100 -0.092 0.000 0.880 206 P CB -0.033 31.614 31.700 -0.088 0.000 0.791 207 E N -0.144 119.949 120.200 -0.178 0.000 2.357 207 E HA -0.107 4.244 4.350 0.002 0.000 0.194 207 E C -0.379 175.925 176.600 -0.494 0.000 1.177 207 E CA 0.581 56.799 56.400 -0.304 0.000 0.998 207 E CB -1.155 28.334 29.700 -0.351 0.000 1.106 207 E HN 0.434 nan 8.360 nan 0.000 0.470 208 H N -1.993 117.035 119.070 -0.070 0.000 3.008 208 H HA 0.516 5.073 4.556 0.002 0.000 0.354 208 H C 0.255 175.531 175.328 -0.086 0.000 1.252 208 H CA -0.632 55.372 56.048 -0.074 0.000 1.117 208 H CB 1.627 31.352 29.762 -0.062 0.000 1.857 208 H HN 0.180 nan 8.280 nan 0.000 0.547 209 G N 0.697 109.539 108.800 0.071 0.000 2.684 209 G HA2 0.244 4.205 3.960 0.002 0.000 0.255 209 G HA3 0.244 4.205 3.960 0.002 0.000 0.255 209 G C -2.409 172.470 174.900 -0.036 0.000 1.219 209 G CA -1.029 44.061 45.100 -0.017 0.000 0.901 209 G HN 0.311 nan 8.290 nan 0.000 0.548 210 P HA 0.127 nan 4.420 nan 0.000 0.268 210 P C 0.262 177.527 177.300 -0.057 0.000 1.204 210 P CA -0.378 62.670 63.100 -0.086 0.000 0.768 210 P CB 1.083 32.734 31.700 -0.081 0.000 0.842 211 V N 5.201 125.092 119.914 -0.039 0.000 2.843 211 V HA 0.028 4.150 4.120 0.002 0.000 0.305 211 V C -0.191 175.914 176.094 0.018 0.000 1.065 211 V CA 0.108 62.409 62.300 0.002 0.000 1.116 211 V CB 0.716 32.571 31.823 0.052 0.000 0.968 211 V HN 0.156 nan 8.190 nan 0.000 0.487 212 V N 7.338 127.245 119.914 -0.011 0.000 2.350 212 V HA 0.403 4.524 4.120 0.002 0.000 0.276 212 V C -0.046 176.062 176.094 0.025 0.000 1.028 212 V CA -0.275 62.009 62.300 -0.026 0.000 0.860 212 V CB 1.409 33.146 31.823 -0.144 0.000 0.990 212 V HN 0.694 nan 8.190 nan 0.000 0.453 213 V N 5.460 125.397 119.914 0.038 0.000 2.628 213 V HA 0.712 4.833 4.120 0.002 0.000 0.306 213 V C -0.490 175.645 176.094 0.067 0.000 1.045 213 V CA -0.587 61.705 62.300 -0.014 0.000 0.905 213 V CB 1.841 33.639 31.823 -0.042 0.000 0.997 213 V HN 1.175 nan 8.190 nan 0.000 0.436 214 H N 1.524 120.560 119.070 -0.056 0.000 3.042 214 H HA 0.800 5.358 4.556 0.002 0.000 0.346 214 H C -0.507 174.784 175.328 -0.062 0.000 1.294 214 H CA -0.212 55.807 56.048 -0.050 0.000 1.141 214 H CB 1.337 31.066 29.762 -0.055 0.000 1.872 214 H HN 0.773 nan 8.280 nan 0.000 0.541 215 C N 0.914 120.242 119.300 0.046 0.000 4.104 215 C HA 0.576 5.037 4.460 0.002 0.000 0.150 215 C C 1.458 176.536 174.990 0.148 0.000 3.163 215 C CA 0.622 59.619 59.018 -0.035 0.000 1.743 215 C CB 0.744 28.403 27.740 -0.134 0.000 3.735 215 C HN 0.898 nan 8.230 nan 0.000 0.447 216 S N 0.930 116.674 115.700 0.073 0.000 2.355 216 S HA 0.233 4.704 4.470 0.002 0.000 0.216 216 S C 1.537 176.303 174.600 0.277 0.000 1.037 216 S CA 1.093 59.391 58.200 0.164 0.000 0.955 216 S CB -0.381 62.897 63.200 0.130 0.000 0.877 216 S HN 0.988 nan 8.310 nan 0.000 0.488 217 A N 0.234 123.138 122.820 0.140 0.000 2.348 217 A HA 0.562 4.883 4.320 0.002 0.000 0.224 217 A C 1.290 178.899 177.584 0.042 0.000 1.227 217 A CA 0.452 52.552 52.037 0.106 0.000 0.885 217 A CB -0.559 18.178 19.000 -0.439 0.000 0.933 217 A HN 0.916 nan 8.150 nan 0.000 0.506 218 G N 0.161 108.983 108.800 0.036 0.000 2.314 218 G HA2 -0.227 3.734 3.960 0.002 0.000 0.292 218 G HA3 -0.227 3.734 3.960 0.002 0.000 0.292 218 G C 0.439 175.327 174.900 -0.020 0.000 1.059 218 G CA 1.221 46.336 45.100 0.024 0.000 0.982 218 G HN 1.498 nan 8.290 nan 0.000 0.505 219 I N -5.844 114.693 120.570 -0.055 0.000 5.221 219 I HA 0.408 4.579 4.170 0.002 0.000 0.332 219 I C 2.002 178.083 176.117 -0.059 0.000 1.170 219 I CA 1.242 62.511 61.300 -0.051 0.000 1.501 219 I CB -0.739 37.222 38.000 -0.065 0.000 1.706 219 I HN 0.191 nan 8.210 nan 0.000 0.564 220 G N 2.119 110.855 108.800 -0.107 0.000 2.575 220 G HA2 -0.104 3.857 3.960 0.002 0.000 0.215 220 G HA3 -0.104 3.857 3.960 0.002 0.000 0.215 220 G C 1.617 176.411 174.900 -0.176 0.000 1.262 220 G CA 1.189 46.209 45.100 -0.134 0.000 0.807 220 G HN 0.367 nan 8.290 nan 0.000 0.567 221 R N 0.288 120.594 120.500 -0.322 0.000 2.161 221 R HA 0.144 4.485 4.340 0.002 0.000 0.213 221 R C 2.945 179.174 176.300 -0.118 0.000 1.055 221 R CA 0.853 56.690 56.100 -0.438 0.000 0.996 221 R CB -0.205 29.562 30.300 -0.888 0.000 0.901 221 R HN 0.271 nan 8.270 nan 0.000 0.456 222 S N 0.764 116.410 115.700 -0.090 0.000 2.353 222 S HA -0.137 4.334 4.470 0.002 0.000 0.222 222 S C 2.125 176.764 174.600 0.066 0.000 1.035 222 S CA 1.530 59.729 58.200 -0.001 0.000 1.025 222 S CB -0.580 62.604 63.200 -0.027 0.000 0.902 222 S HN 0.615 nan 8.310 nan 0.000 0.440 223 G N 1.441 110.257 108.800 0.028 0.000 2.440 223 G HA2 -0.237 3.724 3.960 0.002 0.000 0.218 223 G HA3 -0.237 3.724 3.960 0.002 0.000 0.218 223 G C 1.462 176.405 174.900 0.073 0.000 1.154 223 G CA 1.652 46.773 45.100 0.036 0.000 0.767 223 G HN 0.524 nan 8.290 nan 0.000 0.552 224 T N 0.858 115.487 114.554 0.126 0.000 2.684 224 T HA -0.178 4.173 4.350 0.002 0.000 0.267 224 T C 1.960 176.840 174.700 0.300 0.000 1.036 224 T CA 1.238 63.457 62.100 0.198 0.000 1.148 224 T CB -0.372 68.627 68.868 0.218 0.000 0.863 224 T HN 0.243 nan 8.240 nan 0.000 0.436 225 F N 1.505 121.609 119.950 0.258 0.000 2.091 225 F HA -0.206 4.323 4.527 0.002 0.000 0.299 225 F C 2.395 178.166 175.800 -0.050 0.000 1.103 225 F CA 0.891 59.010 58.000 0.198 0.000 1.228 225 F CB -0.676 38.389 39.000 0.108 0.000 0.984 225 F HN 0.187 nan 8.300 nan 0.000 0.477 226 C N -0.329 118.886 119.300 -0.142 0.000 2.466 226 C HA -0.049 4.412 4.460 0.002 0.000 0.278 226 C C 2.606 177.381 174.990 -0.358 0.000 1.288 226 C CA 0.519 59.178 59.018 -0.597 0.000 1.722 226 C CB -1.352 25.881 27.740 -0.845 0.000 2.017 226 C HN 0.612 nan 8.230 nan 0.000 0.488 227 L N 2.148 123.279 121.223 -0.153 0.000 2.046 227 L HA -0.047 4.294 4.340 0.002 0.000 0.208 227 L C 2.560 179.390 176.870 -0.068 0.000 1.077 227 L CA 2.369 57.170 54.840 -0.065 0.000 0.747 227 L CB -0.930 41.135 42.059 0.010 0.000 0.896 227 L HN 0.270 nan 8.230 nan 0.000 0.432 228 A N -1.007 121.771 122.820 -0.070 0.000 1.930 228 A HA -0.238 4.083 4.320 0.002 0.000 0.217 228 A C 2.053 179.569 177.584 -0.114 0.000 1.175 228 A CA 1.687 53.679 52.037 -0.075 0.000 0.627 228 A CB -0.902 18.083 19.000 -0.025 0.000 0.815 228 A HN 0.567 nan 8.150 nan 0.000 0.443 229 D N -0.802 119.474 120.400 -0.207 0.000 2.078 229 D HA -0.124 4.518 4.640 0.002 0.000 0.193 229 D C 1.996 178.280 176.300 -0.027 0.000 0.990 229 D CA 2.157 56.063 54.000 -0.156 0.000 0.827 229 D CB -0.381 40.294 40.800 -0.209 0.000 0.975 229 D HN 0.308 nan 8.370 nan 0.000 0.451 230 T N -0.592 113.975 114.554 0.021 0.000 2.635 230 T HA -0.218 4.133 4.350 0.002 0.000 0.267 230 T C 2.265 176.973 174.700 0.013 0.000 1.040 230 T CA 1.576 63.710 62.100 0.057 0.000 1.156 230 T CB -0.837 68.081 68.868 0.084 0.000 0.863 230 T HN 0.299 nan 8.240 nan 0.000 0.430 231 C N 0.920 120.214 119.300 -0.010 0.000 2.398 231 C HA -0.033 4.429 4.460 0.002 0.000 0.276 231 C C 2.737 177.716 174.990 -0.018 0.000 1.222 231 C CA 0.519 59.524 59.018 -0.021 0.000 1.746 231 C CB -1.499 26.213 27.740 -0.047 0.000 2.039 231 C HN 0.519 nan 8.230 nan 0.000 0.470 232 L N -0.053 121.163 121.223 -0.013 0.000 2.017 232 L HA -0.168 4.173 4.340 0.002 0.000 0.208 232 L C 2.618 179.483 176.870 -0.008 0.000 1.073 232 L CA 1.281 56.122 54.840 0.001 0.000 0.745 232 L CB -0.724 41.358 42.059 0.038 0.000 0.894 232 L HN 0.390 nan 8.230 nan 0.000 0.432 233 L N -0.302 120.916 121.223 -0.008 0.000 2.042 233 L HA -0.275 4.066 4.340 0.002 0.000 0.210 233 L C 2.554 179.414 176.870 -0.017 0.000 1.076 233 L CA 1.374 56.204 54.840 -0.017 0.000 0.749 233 L CB -0.106 41.945 42.059 -0.012 0.000 0.893 233 L HN 0.268 nan 8.230 nan 0.000 0.432 234 L N -1.103 120.115 121.223 -0.009 0.000 2.046 234 L HA -0.264 4.077 4.340 0.002 0.000 0.208 234 L C 2.577 179.439 176.870 -0.013 0.000 1.077 234 L CA 1.420 56.255 54.840 -0.008 0.000 0.747 234 L CB -0.260 41.799 42.059 -0.000 0.000 0.896 234 L HN 0.343 nan 8.230 nan 0.000 0.432 235 M N -1.006 118.585 119.600 -0.015 0.000 2.374 235 M HA -0.199 4.282 4.480 0.002 0.000 0.264 235 M C 1.415 177.701 176.300 -0.024 0.000 1.067 235 M CA 1.192 56.482 55.300 -0.017 0.000 1.103 235 M CB -0.353 32.236 32.600 -0.017 0.000 1.402 235 M HN 0.110 nan 8.290 nan 0.000 0.444 236 D N 0.955 121.338 120.400 -0.029 0.000 2.277 236 D HA -0.094 4.547 4.640 0.002 0.000 0.208 236 D C 1.703 177.982 176.300 -0.035 0.000 0.962 236 D CA 0.994 54.971 54.000 -0.039 0.000 0.865 236 D CB 0.251 41.023 40.800 -0.047 0.000 0.939 236 D HN 0.504 nan 8.370 nan 0.000 0.510 237 K N -1.476 118.908 120.400 -0.027 0.000 2.425 237 K HA 0.227 4.548 4.320 0.002 0.000 0.201 237 K C 0.801 177.390 176.600 -0.019 0.000 1.128 237 K CA -0.475 55.797 56.287 -0.025 0.000 1.000 237 K CB 0.696 33.181 32.500 -0.025 0.000 0.961 237 K HN -0.234 nan 8.250 nan 0.000 0.555 238 R N 1.944 122.435 120.500 -0.015 0.000 2.438 238 R HA 0.156 4.497 4.340 0.002 0.000 0.287 238 R C 0.580 176.873 176.300 -0.011 0.000 1.077 238 R CA 0.062 56.156 56.100 -0.010 0.000 1.034 238 R CB 0.690 30.987 30.300 -0.006 0.000 0.993 238 R HN 0.086 nan 8.270 nan 0.000 0.459 239 K N 0.884 121.279 120.400 -0.009 0.000 2.152 239 K HA -0.165 4.156 4.320 0.002 0.000 0.206 239 K C 0.073 176.669 176.600 -0.007 0.000 1.048 239 K CA 1.312 57.594 56.287 -0.008 0.000 0.933 239 K CB 0.106 32.602 32.500 -0.006 0.000 0.721 239 K HN 0.448 nan 8.250 nan 0.000 0.447 240 D N -0.470 119.928 120.400 -0.004 0.000 2.432 240 D HA 0.158 4.799 4.640 0.002 0.000 0.265 240 D C -2.204 174.095 176.300 -0.002 0.000 1.160 240 D CA -2.541 51.458 54.000 -0.002 0.000 0.911 240 D CB 1.388 42.189 40.800 0.002 0.000 1.052 240 D HN -0.221 nan 8.370 nan 0.000 0.508 241 P HA -0.182 nan 4.420 nan 0.000 0.216 241 P C 1.191 178.490 177.300 -0.002 0.000 1.154 241 P CA 1.225 64.322 63.100 -0.006 0.000 0.865 241 P CB 0.097 31.792 31.700 -0.009 0.000 0.789 242 S N -1.247 114.455 115.700 0.003 0.000 2.595 242 S HA -0.064 4.407 4.470 0.002 0.000 0.235 242 S C 1.653 176.260 174.600 0.011 0.000 0.974 242 S CA 0.960 59.166 58.200 0.009 0.000 0.942 242 S CB -1.302 61.907 63.200 0.014 0.000 0.766 242 S HN 0.262 nan 8.310 nan 0.000 0.536 243 S N -0.007 115.698 115.700 0.007 0.000 2.556 243 S HA 0.247 4.718 4.470 0.002 0.000 0.216 243 S C 0.327 174.932 174.600 0.008 0.000 0.970 243 S CA -0.426 57.780 58.200 0.010 0.000 0.912 243 S CB -0.246 62.959 63.200 0.009 0.000 0.790 243 S HN 0.258 nan 8.310 nan 0.000 0.504 244 V N 3.386 123.300 119.914 0.000 0.000 2.415 244 V HA 0.282 4.403 4.120 0.002 0.000 0.267 244 V C -0.185 175.901 176.094 -0.014 0.000 1.042 244 V CA -0.239 62.057 62.300 -0.006 0.000 1.000 244 V CB 0.380 32.193 31.823 -0.017 0.000 1.015 244 V HN 0.392 nan 8.190 nan 0.000 0.478 245 D N 4.361 124.760 120.400 -0.003 0.000 2.392 245 D HA 0.370 5.011 4.640 0.002 0.000 0.228 245 D C 1.025 177.314 176.300 -0.017 0.000 1.074 245 D CA -0.428 53.571 54.000 -0.003 0.000 0.838 245 D CB 1.125 41.943 40.800 0.029 0.000 1.067 245 D HN 0.368 nan 8.370 nan 0.000 0.511 246 I N 3.137 123.653 120.570 -0.090 0.000 2.151 246 I HA -0.322 3.849 4.170 0.002 0.000 0.243 246 I C 2.092 178.224 176.117 0.026 0.000 1.080 246 I CA 1.042 62.281 61.300 -0.102 0.000 1.339 246 I CB -0.232 37.562 38.000 -0.342 0.000 1.039 246 I HN 0.406 nan 8.210 nan 0.000 0.409 247 K N 0.881 121.332 120.400 0.085 0.000 2.063 247 K HA -0.232 4.089 4.320 0.002 0.000 0.208 247 K C 2.214 178.878 176.600 0.106 0.000 1.048 247 K CA 1.434 57.810 56.287 0.148 0.000 0.928 247 K CB -0.233 32.371 32.500 0.174 0.000 0.713 247 K HN 0.286 nan 8.250 nan 0.000 0.442 248 K N 0.953 121.400 120.400 0.077 0.000 2.031 248 K HA -0.087 4.234 4.320 0.002 0.000 0.205 248 K C 2.063 178.709 176.600 0.076 0.000 1.049 248 K CA 0.963 57.292 56.287 0.070 0.000 0.939 248 K CB 0.112 32.645 32.500 0.054 0.000 0.717 248 K HN -0.067 nan 8.250 nan 0.000 0.438 249 V N 1.764 121.717 119.914 0.065 0.000 2.358 249 V HA -0.242 3.879 4.120 0.002 0.000 0.246 249 V C 2.257 178.410 176.094 0.099 0.000 1.047 249 V CA 1.302 63.646 62.300 0.074 0.000 1.035 249 V CB -0.407 31.444 31.823 0.046 0.000 0.658 249 V HN 0.330 nan 8.190 nan 0.000 0.452 250 L N -0.154 121.129 121.223 0.100 0.000 2.012 250 L HA -0.171 4.170 4.340 0.002 0.000 0.210 250 L C 2.185 179.140 176.870 0.142 0.000 1.073 250 L CA 1.961 56.876 54.840 0.124 0.000 0.748 250 L CB -0.584 41.564 42.059 0.147 0.000 0.891 250 L HN 0.215 nan 8.230 nan 0.000 0.431 251 L N -0.799 120.501 121.223 0.129 0.000 2.141 251 L HA -0.165 4.176 4.340 0.002 0.000 0.209 251 L C 2.539 179.496 176.870 0.145 0.000 1.094 251 L CA 1.172 56.087 54.840 0.125 0.000 0.763 251 L CB -0.565 41.551 42.059 0.094 0.000 0.908 251 L HN 0.331 nan 8.230 nan 0.000 0.437 252 E N 0.557 120.849 120.200 0.153 0.000 2.077 252 E HA -0.248 4.103 4.350 0.002 0.000 0.193 252 E C 2.224 179.016 176.600 0.320 0.000 0.989 252 E CA 1.618 58.137 56.400 0.197 0.000 0.800 252 E CB -0.162 29.651 29.700 0.188 0.000 0.746 252 E HN 0.293 nan 8.360 nan 0.000 0.452 253 M N -0.265 119.510 119.600 0.292 0.000 2.117 253 M HA -0.091 4.390 4.480 0.002 0.000 0.262 253 M C 2.007 178.543 176.300 0.392 0.000 1.065 253 M CA 1.462 56.974 55.300 0.354 0.000 1.114 253 M CB -0.018 32.698 32.600 0.193 0.000 1.361 253 M HN -0.001 nan 8.290 nan 0.000 0.408 254 R N -0.127 120.541 120.500 0.280 0.000 2.357 254 R HA -0.092 4.249 4.340 0.002 0.000 0.202 254 R C 1.539 178.069 176.300 0.382 0.000 1.047 254 R CA 0.604 56.879 56.100 0.292 0.000 1.034 254 R CB -0.194 30.239 30.300 0.222 0.000 0.875 254 R HN 0.420 nan 8.270 nan 0.000 0.473 255 K N -0.426 120.127 120.400 0.255 0.000 2.366 255 K HA -0.027 4.294 4.320 0.002 0.000 0.198 255 K C 0.820 177.406 176.600 -0.023 0.000 1.044 255 K CA 0.928 57.240 56.287 0.043 0.000 0.973 255 K CB 0.224 32.517 32.500 -0.345 0.000 0.767 255 K HN 0.155 nan 8.250 nan 0.000 0.475 256 F N -0.119 120.064 119.950 0.388 0.000 2.694 256 F HA 0.241 4.768 4.527 0.001 0.000 0.292 256 F C 0.767 176.686 175.800 0.198 0.000 1.121 256 F CA -0.328 57.855 58.000 0.305 0.000 1.352 256 F CB 0.624 39.721 39.000 0.161 0.000 1.107 256 F HN -0.228 nan 8.300 nan 0.000 0.597 257 R N 1.009 121.671 120.500 0.270 0.000 2.594 257 R HA 0.420 4.761 4.340 0.002 0.000 0.265 257 R C -0.959 175.259 176.300 -0.137 0.000 1.070 257 R CA -0.679 55.304 56.100 -0.195 0.000 0.909 257 R CB 1.672 31.924 30.300 -0.081 0.000 1.243 257 R HN 0.106 nan 8.270 nan 0.000 0.455 258 M N 1.243 120.606 119.600 -0.394 0.000 2.197 258 M HA 0.526 5.007 4.480 0.002 0.000 0.305 258 M C 0.908 177.182 176.300 -0.044 0.000 1.162 258 M CA 0.840 56.085 55.300 -0.090 0.000 1.099 258 M CB 0.969 33.513 32.600 -0.092 0.000 1.430 258 M HN 0.773 nan 8.290 nan 0.000 0.481 259 G N 0.799 109.613 108.800 0.024 0.000 2.162 259 G HA2 -0.206 3.755 3.960 0.002 0.000 0.260 259 G HA3 -0.206 3.755 3.960 0.002 0.000 0.260 259 G C -0.104 174.822 174.900 0.043 0.000 0.976 259 G CA 0.242 45.356 45.100 0.023 0.000 0.655 259 G HN 0.738 nan 8.290 nan 0.000 0.533 260 L N 1.037 122.301 121.223 0.068 0.000 2.455 260 L HA 0.346 4.687 4.340 0.002 0.000 0.272 260 L C 1.163 178.112 176.870 0.131 0.000 1.174 260 L CA -0.542 54.345 54.840 0.078 0.000 0.869 260 L CB 0.240 42.356 42.059 0.094 0.000 1.130 260 L HN 0.226 nan 8.230 nan 0.000 0.474 261 I N 2.909 123.544 120.570 0.109 0.000 7.863 261 I HA -0.227 3.944 4.170 0.002 0.000 0.126 261 I C 0.899 177.133 176.117 0.196 0.000 1.842 261 I CA 0.423 61.809 61.300 0.143 0.000 2.048 261 I CB -0.844 37.297 38.000 0.236 0.000 3.719 261 I HN 0.921 nan 8.210 nan 0.000 0.172 262 Q N 2.356 122.202 119.800 0.076 0.000 2.425 262 Q HA 0.117 4.458 4.340 0.002 0.000 0.204 262 Q C 0.981 176.981 176.000 0.001 0.000 0.933 262 Q CA 1.192 57.057 55.803 0.104 0.000 0.939 262 Q CB 0.687 29.433 28.738 0.013 0.000 1.044 262 Q HN 0.891 nan 8.270 nan 0.000 0.513 263 T N -6.212 108.157 114.554 -0.308 0.000 2.843 263 T HA 0.647 4.998 4.350 0.002 0.000 0.302 263 T C 0.671 174.823 174.700 -0.913 0.000 1.232 263 T CA -0.228 61.539 62.100 -0.556 0.000 1.009 263 T CB 1.351 70.092 68.868 -0.212 0.000 1.254 263 T HN -0.139 nan 8.240 nan 0.000 0.504 264 A N 0.611 122.986 122.820 -0.740 0.000 1.930 264 A HA 0.039 4.361 4.320 0.002 0.000 0.217 264 A C 1.671 179.090 177.584 -0.274 0.000 1.175 264 A CA 1.869 53.664 52.037 -0.403 0.000 0.627 264 A CB -1.171 17.801 19.000 -0.046 0.000 0.815 264 A HN 0.896 nan 8.150 nan 0.000 0.443 265 D N -0.766 119.492 120.400 -0.237 0.000 2.144 265 D HA -0.135 4.506 4.640 0.002 0.000 0.199 265 D C 2.095 178.302 176.300 -0.155 0.000 0.984 265 D CA 1.377 55.245 54.000 -0.219 0.000 0.834 265 D CB -0.217 40.498 40.800 -0.143 0.000 0.955 265 D HN 0.589 nan 8.370 nan 0.000 0.465 266 Q N -0.401 119.329 119.800 -0.116 0.000 2.050 266 Q HA -0.144 4.197 4.340 0.002 0.000 0.202 266 Q C 2.007 178.045 176.000 0.064 0.000 0.980 266 Q CA 0.766 56.579 55.803 0.017 0.000 0.840 266 Q CB -0.111 28.619 28.738 -0.013 0.000 0.898 266 Q HN 0.212 nan 8.270 nan 0.000 0.424 267 L N 0.813 122.022 121.223 -0.022 0.000 1.970 267 L HA -0.234 4.107 4.340 0.002 0.000 0.212 267 L C 2.388 179.274 176.870 0.027 0.000 1.071 267 L CA 2.005 56.918 54.840 0.122 0.000 0.751 267 L CB -0.577 41.624 42.059 0.236 0.000 0.889 267 L HN 0.120 nan 8.230 nan 0.000 0.432 268 R N -1.446 118.772 120.500 -0.470 0.000 2.113 268 R HA -0.293 4.048 4.340 0.002 0.000 0.244 268 R C 2.394 178.617 176.300 -0.129 0.000 1.142 268 R CA 2.354 57.883 56.100 -0.952 0.000 0.953 268 R CB -0.760 28.666 30.300 -1.457 0.000 0.860 268 R HN 0.434 nan 8.270 nan 0.000 0.438 269 F N 1.267 121.100 119.950 -0.195 0.000 2.161 269 F HA -0.183 4.345 4.527 0.002 0.000 0.300 269 F C 2.227 178.012 175.800 -0.024 0.000 1.089 269 F CA 1.931 59.866 58.000 -0.108 0.000 1.282 269 F CB -0.365 38.544 39.000 -0.153 0.000 1.010 269 F HN 0.007 nan 8.300 nan 0.000 0.485 270 S N -0.485 115.230 115.700 0.026 0.000 2.359 270 S HA -0.233 4.238 4.470 0.002 0.000 0.224 270 S C 1.799 176.388 174.600 -0.020 0.000 1.035 270 S CA 1.505 59.695 58.200 -0.017 0.000 1.018 270 S CB -0.856 62.426 63.200 0.137 0.000 0.876 270 S HN 0.462 nan 8.310 nan 0.000 0.448 271 Y N 1.819 122.105 120.300 -0.024 0.000 2.081 271 Y HA -0.150 4.401 4.550 0.002 0.000 0.280 271 Y C 2.270 178.016 175.900 -0.257 0.000 1.163 271 Y CA 1.011 59.119 58.100 0.013 0.000 1.135 271 Y CB -0.654 38.027 38.460 0.368 0.000 0.970 271 Y HN 0.153 nan 8.280 nan 0.000 0.498 272 L N -1.057 120.038 121.223 -0.215 0.000 1.971 272 L HA -0.366 3.975 4.340 0.002 0.000 0.215 272 L C 2.655 179.314 176.870 -0.352 0.000 1.072 272 L CA 1.504 56.089 54.840 -0.425 0.000 0.758 272 L CB -0.984 40.872 42.059 -0.338 0.000 0.889 272 L HN 0.322 nan 8.230 nan 0.000 0.433 273 A N -0.477 122.074 122.820 -0.448 0.000 1.884 273 A HA -0.233 4.088 4.320 0.002 0.000 0.219 273 A C 2.228 179.713 177.584 -0.166 0.000 1.197 273 A CA 2.391 54.228 52.037 -0.334 0.000 0.637 273 A CB -1.083 17.700 19.000 -0.362 0.000 0.827 273 A HN 0.278 nan 8.150 nan 0.000 0.450 274 V N 0.160 119.985 119.914 -0.150 0.000 2.255 274 V HA -0.319 3.802 4.120 0.002 0.000 0.247 274 V C 2.451 178.499 176.094 -0.077 0.000 1.051 274 V CA 2.210 64.453 62.300 -0.096 0.000 1.018 274 V CB -0.812 30.939 31.823 -0.121 0.000 0.641 274 V HN 0.585 nan 8.190 nan 0.000 0.445 275 I N -0.288 120.210 120.570 -0.121 0.000 2.118 275 I HA -0.246 3.925 4.170 0.002 0.000 0.241 275 I C 2.748 178.832 176.117 -0.056 0.000 1.070 275 I CA 1.660 62.899 61.300 -0.102 0.000 1.327 275 I CB -0.450 37.437 38.000 -0.188 0.000 1.034 275 I HN 0.378 nan 8.210 nan 0.000 0.405 276 E N 0.719 120.875 120.200 -0.074 0.000 2.047 276 E HA -0.157 4.194 4.350 0.002 0.000 0.191 276 E C 2.283 178.933 176.600 0.083 0.000 0.987 276 E CA 1.477 57.870 56.400 -0.011 0.000 0.799 276 E CB -0.637 29.035 29.700 -0.046 0.000 0.752 276 E HN 0.577 nan 8.360 nan 0.000 0.449 277 G N 1.582 110.434 108.800 0.087 0.000 2.440 277 G HA2 -0.262 3.699 3.960 0.002 0.000 0.218 277 G HA3 -0.262 3.699 3.960 0.002 0.000 0.218 277 G C 1.777 176.799 174.900 0.204 0.000 1.154 277 G CA 1.550 46.791 45.100 0.236 0.000 0.767 277 G HN 0.377 nan 8.290 nan 0.000 0.552 278 A N 1.040 123.914 122.820 0.091 0.000 1.873 278 A HA -0.114 4.207 4.320 0.002 0.000 0.218 278 A C 2.313 179.930 177.584 0.054 0.000 1.193 278 A CA 2.214 54.281 52.037 0.049 0.000 0.629 278 A CB -0.470 18.538 19.000 0.012 0.000 0.826 278 A HN 0.414 nan 8.150 nan 0.000 0.447 279 K N -1.593 118.851 120.400 0.074 0.000 1.978 279 K HA -0.159 4.162 4.320 0.002 0.000 0.214 279 K C 1.826 178.497 176.600 0.118 0.000 1.049 279 K CA 1.689 58.024 56.287 0.081 0.000 0.939 279 K CB -0.497 32.055 32.500 0.086 0.000 0.721 279 K HN 0.431 nan 8.250 nan 0.000 0.441 280 F N 1.793 121.766 119.950 0.037 0.000 2.192 280 F HA -0.191 4.337 4.527 0.002 0.000 0.301 280 F C 1.702 177.498 175.800 -0.006 0.000 1.079 280 F CA 1.302 59.327 58.000 0.043 0.000 1.303 280 F CB -0.041 39.030 39.000 0.118 0.000 1.024 280 F HN -0.023 nan 8.300 nan 0.000 0.494 281 I N -0.901 119.584 120.570 -0.143 0.000 2.522 281 I HA -0.125 4.046 4.170 0.002 0.000 0.240 281 I C 1.977 177.966 176.117 -0.212 0.000 1.078 281 I CA 0.696 61.815 61.300 -0.300 0.000 1.422 281 I CB -0.340 37.559 38.000 -0.167 0.000 1.188 281 I HN -0.029 nan 8.210 nan 0.000 0.442 282 M N 1.683 121.219 119.600 -0.107 0.000 2.866 282 M HA 0.237 4.718 4.480 0.002 0.000 0.231 282 M C 0.450 176.713 176.300 -0.062 0.000 1.302 282 M CA 0.028 55.279 55.300 -0.081 0.000 1.083 282 M CB -0.888 31.683 32.600 -0.049 0.000 1.499 282 M HN 0.364 nan 8.290 nan 0.000 0.451 283 G N 1.159 109.911 108.800 -0.079 0.000 2.916 283 G HA2 -0.226 3.735 3.960 0.002 0.000 0.533 283 G HA3 -0.226 3.735 3.960 0.002 0.000 0.533 283 G C -0.646 174.248 174.900 -0.012 0.000 1.516 283 G CA -0.531 44.541 45.100 -0.047 0.000 0.944 283 G HN 0.563 nan 8.290 nan 0.000 0.555 284 D N 0.000 120.403 120.400 0.005 0.000 6.856 284 D HA 0.000 4.641 4.640 0.002 0.000 0.175 284 D CA 0.000 54.011 54.000 0.018 0.000 0.868 284 D CB 0.000 40.814 40.800 0.023 0.000 0.688 284 D HN 0.000 nan 8.370 nan 0.000 0.683