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 1okl_1_A DATA FIRST_RESID 5 DATA SEQUENCE WGYGKHNGPE HWHKDFPIAK GERQSPVDID THTAKYDPSL KPLSVSYDQA DATA SEQUENCE TSLRILNNGH AFNVEFDDSQ DKAVLKGGPL DGTYRLIQFH FHWGSLDGQG DATA SEQUENCE SEHTVDKKKY AAELHLVHWN TKYGDFGKAV QQPDGLAVLG IFLKVGSAKP DATA SEQUENCE GLQKVVDVLD SIKTKGKSAD FTNFDPRGLL PESLDYWTYP GSLTTPPLLE DATA SEQUENCE CVTWIVLKEP ISVSSEQVLK FRKLNFNGEG EPEELMVDNW RPAQPLKNRQ DATA SEQUENCE IKASF 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 5 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.447 176.519 -0.120 0.000 1.175 5 W CA 0.000 57.306 57.345 -0.065 0.000 1.226 5 W CB 0.000 29.288 29.460 -0.286 0.000 1.126 6 G N 0.242 109.128 108.800 0.144 0.000 2.677 6 G HA2 0.518 4.446 3.960 -0.054 0.000 0.283 6 G HA3 0.518 4.446 3.960 -0.054 0.000 0.283 6 G C -2.068 172.727 174.900 -0.174 0.000 1.221 6 G CA -0.474 44.488 45.100 -0.230 0.000 0.851 6 G HN 0.472 nan 8.290 nan 0.000 0.504 7 Y N 0.754 121.030 120.300 -0.041 0.000 2.682 7 Y HA 0.466 4.977 4.550 -0.066 0.000 0.251 7 Y C 1.465 177.314 175.900 -0.086 0.000 1.172 7 Y CA -0.187 57.901 58.100 -0.021 0.000 1.186 7 Y CB 1.033 39.479 38.460 -0.022 0.000 1.216 7 Y HN 0.653 nan 8.280 nan 0.000 0.540 8 G N 0.097 108.897 108.800 -0.000 0.000 2.557 8 G HA2 0.173 4.100 3.960 -0.054 0.000 0.292 8 G HA3 0.173 4.100 3.960 -0.054 0.000 0.292 8 G C 0.853 175.742 174.900 -0.018 0.000 1.237 8 G CA -0.387 44.713 45.100 -0.000 0.000 0.978 8 G HN 0.151 nan 8.290 nan 0.000 0.498 9 K N -1.000 119.368 120.400 -0.053 0.000 2.103 9 K HA -0.129 4.159 4.320 -0.054 0.000 0.207 9 K C 1.832 178.291 176.600 -0.236 0.000 1.048 9 K CA 1.946 58.138 56.287 -0.159 0.000 0.930 9 K CB -0.336 32.006 32.500 -0.263 0.000 0.716 9 K HN 0.637 nan 8.250 nan 0.000 0.444 10 H N -1.224 117.809 119.070 -0.061 0.000 2.592 10 H HA 0.164 4.687 4.556 -0.056 0.000 0.265 10 H C 0.230 175.197 175.328 -0.602 0.000 0.955 10 H CA 0.780 56.658 56.048 -0.284 0.000 1.175 10 H CB 0.293 29.954 29.762 -0.169 0.000 1.433 10 H HN 0.439 nan 8.280 nan 0.000 0.537 11 N N -0.465 118.123 118.700 -0.187 0.000 2.184 11 N HA 0.100 4.808 4.740 -0.054 0.000 0.234 11 N C 0.688 176.299 175.510 0.168 0.000 1.282 11 N CA 0.191 53.207 53.050 -0.057 0.000 0.877 11 N CB -0.058 38.428 38.487 -0.002 0.000 1.184 11 N HN 0.144 nan 8.380 nan 0.000 0.510 12 G N 1.418 110.287 108.800 0.115 0.000 2.611 12 G HA2 0.255 4.183 3.960 -0.054 0.000 0.273 12 G HA3 0.255 4.183 3.960 -0.054 0.000 0.273 12 G C -1.444 173.155 174.900 -0.500 0.000 1.305 12 G CA -0.998 44.072 45.100 -0.050 0.000 1.010 12 G HN -0.060 nan 8.290 nan 0.000 0.509 13 P HA -0.170 nan 4.420 nan 0.000 0.217 13 P C 1.775 178.564 177.300 -0.851 0.000 1.151 13 P CA 1.686 63.685 63.100 -1.836 0.000 0.849 13 P CB 0.155 31.160 31.700 -1.159 0.000 0.787 14 E N -1.486 118.442 120.200 -0.454 0.000 2.418 14 E HA -0.198 4.119 4.350 -0.054 0.000 0.197 14 E C 1.203 177.705 176.600 -0.162 0.000 1.026 14 E CA 1.301 57.535 56.400 -0.277 0.000 0.862 14 E CB -1.031 28.489 29.700 -0.300 0.000 0.799 14 E HN 0.481 nan 8.360 nan 0.000 0.518 15 H N -1.517 117.536 119.070 -0.029 0.000 2.750 15 H HA 0.061 4.586 4.556 -0.052 0.000 0.263 15 H C 1.049 176.479 175.328 0.171 0.000 0.964 15 H CA 0.065 56.163 56.048 0.083 0.000 1.205 15 H CB 0.003 29.814 29.762 0.082 0.000 1.454 15 H HN 0.164 nan 8.280 nan 0.000 0.503 16 W N 2.115 123.515 121.300 0.166 0.000 2.308 16 W HA -0.194 4.434 4.660 -0.053 0.000 0.301 16 W C 2.471 179.074 176.519 0.140 0.000 1.220 16 W CA 1.585 59.017 57.345 0.146 0.000 1.240 16 W CB -1.323 28.169 29.460 0.053 0.000 1.142 16 W HN 0.589 nan 8.180 nan 0.000 0.521 17 H N -0.835 118.411 119.070 0.294 0.000 2.457 17 H HA -0.076 4.448 4.556 -0.053 0.000 0.297 17 H C 1.885 177.281 175.328 0.115 0.000 1.092 17 H CA 1.967 58.122 56.048 0.178 0.000 1.309 17 H CB -0.719 29.101 29.762 0.097 0.000 1.382 17 H HN 0.051 nan 8.280 nan 0.000 0.535 18 K N 0.091 120.175 120.400 -0.526 0.000 2.057 18 K HA -0.123 4.165 4.320 -0.054 0.000 0.207 18 K C 1.350 177.828 176.600 -0.203 0.000 1.049 18 K CA 1.587 57.659 56.287 -0.358 0.000 0.931 18 K CB 0.099 32.408 32.500 -0.318 0.000 0.714 18 K HN 0.463 nan 8.250 nan 0.000 0.440 19 D N -0.860 119.407 120.400 -0.220 0.000 2.301 19 D HA 0.030 4.638 4.640 -0.054 0.000 0.206 19 D C -0.305 175.496 176.300 -0.831 0.000 0.979 19 D CA 0.706 54.390 54.000 -0.526 0.000 0.874 19 D CB 0.478 40.884 40.800 -0.656 0.000 0.968 19 D HN 0.028 nan 8.370 nan 0.000 0.510 20 F N 0.067 120.004 119.950 -0.022 0.000 2.691 20 F HA 0.306 4.800 4.527 -0.056 0.000 0.371 20 F C -1.886 173.938 175.800 0.039 0.000 1.159 20 F CA -1.996 55.990 58.000 -0.022 0.000 1.174 20 F CB 1.899 40.844 39.000 -0.092 0.000 1.419 20 F HN -0.259 nan 8.300 nan 0.000 0.514 21 P HA -0.213 nan 4.420 nan 0.000 0.217 21 P C 2.022 179.404 177.300 0.138 0.000 1.148 21 P CA 1.314 64.493 63.100 0.131 0.000 0.828 21 P CB 0.380 32.123 31.700 0.073 0.000 0.783 22 I N -1.164 119.487 120.570 0.136 0.000 2.850 22 I HA -0.220 3.918 4.170 -0.054 0.000 0.266 22 I C 1.764 177.951 176.117 0.116 0.000 1.257 22 I CA 0.612 61.976 61.300 0.107 0.000 1.465 22 I CB -0.187 37.865 38.000 0.087 0.000 1.091 22 I HN -0.094 nan 8.210 nan 0.000 0.467 23 A N 0.459 123.377 122.820 0.164 0.000 2.024 23 A HA -0.207 4.081 4.320 -0.054 0.000 0.220 23 A C 1.970 179.623 177.584 0.114 0.000 1.164 23 A CA 1.408 53.549 52.037 0.174 0.000 0.643 23 A CB -0.322 18.844 19.000 0.277 0.000 0.806 23 A HN 0.472 nan 8.150 nan 0.000 0.451 24 K N -0.029 120.427 120.400 0.093 0.000 2.570 24 K HA 0.234 4.522 4.320 -0.054 0.000 0.210 24 K C 0.882 177.507 176.600 0.041 0.000 1.048 24 K CA 0.067 56.379 56.287 0.042 0.000 1.167 24 K CB 0.493 33.002 32.500 0.015 0.000 0.892 24 K HN 0.395 nan 8.250 nan 0.000 0.480 25 G N 0.899 109.733 108.800 0.057 0.000 2.611 25 G HA2 -0.034 3.894 3.960 -0.054 0.000 0.273 25 G HA3 -0.034 3.894 3.960 -0.054 0.000 0.273 25 G C 0.605 175.534 174.900 0.047 0.000 1.305 25 G CA -0.345 44.786 45.100 0.052 0.000 1.010 25 G HN 0.083 nan 8.290 nan 0.000 0.509 26 E N -0.427 119.802 120.200 0.049 0.000 2.230 26 E HA -0.043 4.274 4.350 -0.054 0.000 0.192 26 E C 1.330 177.972 176.600 0.070 0.000 0.987 26 E CA 0.536 56.965 56.400 0.050 0.000 0.841 26 E CB 0.172 29.899 29.700 0.044 0.000 0.783 26 E HN 0.646 nan 8.360 nan 0.000 0.481 27 R N 0.964 121.517 120.500 0.089 0.000 2.835 27 R HA 0.296 4.604 4.340 -0.054 0.000 0.290 27 R C -0.097 176.297 176.300 0.157 0.000 1.410 27 R CA -0.384 55.796 56.100 0.133 0.000 1.590 27 R CB 0.467 30.850 30.300 0.138 0.000 1.288 27 R HN -0.215 nan 8.270 nan 0.000 0.637 28 Q N 0.919 120.797 119.800 0.130 0.000 2.227 28 Q HA 0.414 4.721 4.340 -0.054 0.000 0.245 28 Q C -0.438 175.645 176.000 0.138 0.000 0.926 28 Q CA -0.260 55.619 55.803 0.127 0.000 0.895 28 Q CB 2.220 31.009 28.738 0.085 0.000 1.230 28 Q HN 0.385 nan 8.270 nan 0.000 0.450 29 S N 2.020 117.794 115.700 0.124 0.000 2.638 29 S HA 0.671 5.109 4.470 -0.054 0.000 0.302 29 S C -2.336 172.219 174.600 -0.074 0.000 1.096 29 S CA -1.129 57.075 58.200 0.008 0.000 0.953 29 S CB 2.053 65.236 63.200 -0.028 0.000 1.107 29 S HN 0.455 nan 8.310 nan 0.000 0.503 30 P HA 0.528 nan 4.420 nan 0.000 0.293 30 P C -0.978 176.112 177.300 -0.350 0.000 1.304 30 P CA -0.438 62.277 63.100 -0.642 0.000 0.767 30 P CB 0.603 31.737 31.700 -0.942 0.000 1.247 31 V N -4.455 115.243 119.914 -0.361 0.000 3.159 31 V HA 0.566 4.654 4.120 -0.054 0.000 0.308 31 V C -0.933 175.062 176.094 -0.165 0.000 1.190 31 V CA -1.077 61.074 62.300 -0.248 0.000 1.037 31 V CB 1.475 33.054 31.823 -0.407 0.000 1.060 31 V HN 0.436 nan 8.190 nan 0.000 0.437 32 D N 0.855 121.162 120.400 -0.155 0.000 2.264 32 D HA 0.447 5.054 4.640 -0.054 0.000 0.250 32 D C -0.392 175.793 176.300 -0.191 0.000 1.113 32 D CA -0.180 53.743 54.000 -0.129 0.000 0.871 32 D CB 1.026 41.761 40.800 -0.108 0.000 1.167 32 D HN 0.659 nan 8.370 nan 0.000 0.447 33 I N 3.567 124.000 120.570 -0.229 0.000 2.287 33 I HA 0.110 4.247 4.170 -0.054 0.000 0.290 33 I C 0.107 176.017 176.117 -0.346 0.000 1.069 33 I CA -0.515 60.554 61.300 -0.386 0.000 1.237 33 I CB 0.858 38.456 38.000 -0.669 0.000 1.418 33 I HN 0.353 nan 8.210 nan 0.000 0.481 34 D N 5.542 125.795 120.400 -0.244 0.000 2.365 34 D HA 0.020 4.628 4.640 -0.054 0.000 0.237 34 D C 1.457 177.660 176.300 -0.161 0.000 1.190 34 D CA -0.102 53.811 54.000 -0.146 0.000 0.867 34 D CB 1.303 42.062 40.800 -0.069 0.000 1.050 34 D HN 0.648 nan 8.370 nan 0.000 0.491 35 T N 1.332 115.774 114.554 -0.186 0.000 2.929 35 T HA -0.181 4.137 4.350 -0.054 0.000 0.271 35 T C 1.444 176.042 174.700 -0.169 0.000 1.085 35 T CA 1.021 63.038 62.100 -0.138 0.000 1.125 35 T CB -0.196 68.610 68.868 -0.104 0.000 0.874 35 T HN 0.477 nan 8.240 nan 0.000 0.494 36 H N 0.717 119.805 119.070 0.030 0.000 2.512 36 H HA 0.163 4.687 4.556 -0.054 0.000 0.279 36 H C 1.640 176.977 175.328 0.015 0.000 0.999 36 H CA 1.398 57.462 56.048 0.028 0.000 1.283 36 H CB 0.094 29.866 29.762 0.016 0.000 1.421 36 H HN 0.465 nan 8.280 nan 0.000 0.554 37 T N -0.055 114.550 114.554 0.086 0.000 3.040 37 T HA 0.295 4.613 4.350 -0.054 0.000 0.250 37 T C 1.010 175.725 174.700 0.026 0.000 1.058 37 T CA 0.037 62.166 62.100 0.047 0.000 0.988 37 T CB 0.269 69.150 68.868 0.023 0.000 0.993 37 T HN 0.272 nan 8.240 nan 0.000 0.519 38 A N 2.087 124.919 122.820 0.020 0.000 2.440 38 A HA 0.424 4.712 4.320 -0.054 0.000 0.251 38 A C 0.469 178.080 177.584 0.044 0.000 1.089 38 A CA -0.172 51.886 52.037 0.035 0.000 0.779 38 A CB 0.269 19.316 19.000 0.079 0.000 1.022 38 A HN -0.012 nan 8.150 nan 0.000 0.492 39 K N 2.465 122.889 120.400 0.039 0.000 2.262 39 K HA 0.137 4.425 4.320 -0.054 0.000 0.282 39 K C -1.059 175.547 176.600 0.010 0.000 1.066 39 K CA -0.316 55.988 56.287 0.028 0.000 0.901 39 K CB 0.407 32.913 32.500 0.011 0.000 1.089 39 K HN 0.656 nan 8.250 nan 0.000 0.476 40 Y N 3.666 123.910 120.300 -0.094 0.000 2.569 40 Y HA 0.012 4.529 4.550 -0.054 0.000 0.332 40 Y C -0.234 175.613 175.900 -0.089 0.000 1.120 40 Y CA -0.167 57.847 58.100 -0.143 0.000 1.416 40 Y CB 0.357 38.740 38.460 -0.129 0.000 1.210 40 Y HN 0.446 nan 8.280 nan 0.000 0.528 41 D N 9.442 129.428 120.400 -0.690 0.000 2.441 41 D HA 0.235 4.842 4.640 -0.054 0.000 0.231 41 D C -1.962 173.852 176.300 -0.809 0.000 1.073 41 D CA -2.231 51.417 54.000 -0.586 0.000 0.850 41 D CB 1.825 42.468 40.800 -0.261 0.000 1.062 41 D HN 0.401 nan 8.370 nan 0.000 0.524 42 P HA -0.108 nan 4.420 nan 0.000 0.226 42 P C 0.934 178.114 177.300 -0.200 0.000 1.153 42 P CA 0.566 63.379 63.100 -0.477 0.000 0.777 42 P CB 0.257 31.817 31.700 -0.232 0.000 0.794 43 S N -1.152 114.444 115.700 -0.173 0.000 2.562 43 S HA 0.066 4.504 4.470 -0.054 0.000 0.221 43 S C 0.990 175.557 174.600 -0.055 0.000 0.975 43 S CA -0.260 57.889 58.200 -0.084 0.000 0.918 43 S CB -1.019 62.143 63.200 -0.064 0.000 0.772 43 S HN 0.062 nan 8.310 nan 0.000 0.531 44 L N 2.576 123.754 121.223 -0.075 0.000 2.477 44 L HA 0.215 4.523 4.340 -0.054 0.000 0.272 44 L C 0.437 177.334 176.870 0.044 0.000 1.157 44 L CA -0.114 54.729 54.840 0.005 0.000 0.889 44 L CB 0.481 42.536 42.059 -0.006 0.000 1.158 44 L HN 0.176 nan 8.230 nan 0.000 0.473 45 K N 4.561 125.003 120.400 0.069 0.000 2.138 45 K HA 0.312 4.599 4.320 -0.054 0.000 0.251 45 K C -2.244 174.428 176.600 0.119 0.000 1.015 45 K CA -1.537 54.788 56.287 0.062 0.000 0.917 45 K CB 0.237 32.754 32.500 0.028 0.000 1.021 45 K HN 0.288 nan 8.250 nan 0.000 0.485 46 P HA 0.063 nan 4.420 nan 0.000 0.272 46 P C -0.667 176.665 177.300 0.053 0.000 1.230 46 P CA -0.226 62.939 63.100 0.109 0.000 0.788 46 P CB 0.485 32.212 31.700 0.047 0.000 0.949 47 L N 0.979 122.219 121.223 0.030 0.000 2.397 47 L HA 0.253 4.561 4.340 -0.054 0.000 0.271 47 L C 0.766 177.564 176.870 -0.121 0.000 1.148 47 L CA 0.215 54.982 54.840 -0.122 0.000 0.825 47 L CB 0.657 42.595 42.059 -0.203 0.000 1.117 47 L HN 0.344 nan 8.230 nan 0.000 0.456 48 S N 2.818 118.425 115.700 -0.155 0.000 2.566 48 S HA 0.512 4.950 4.470 -0.054 0.000 0.324 48 S C -0.718 173.755 174.600 -0.211 0.000 1.081 48 S CA -0.620 57.493 58.200 -0.145 0.000 1.105 48 S CB 0.809 63.945 63.200 -0.106 0.000 0.981 48 S HN 0.282 nan 8.310 nan 0.000 0.464 49 V N 5.236 124.994 119.914 -0.260 0.000 2.313 49 V HA 0.424 4.512 4.120 -0.054 0.000 0.278 49 V C -0.152 175.728 176.094 -0.357 0.000 1.017 49 V CA -0.636 61.403 62.300 -0.435 0.000 0.823 49 V CB 1.382 32.849 31.823 -0.593 0.000 1.010 49 V HN 0.864 nan 8.190 nan 0.000 0.443 50 S N 5.126 120.686 115.700 -0.234 0.000 2.567 50 S HA 0.414 4.852 4.470 -0.054 0.000 0.262 50 S C -0.107 174.573 174.600 0.134 0.000 1.237 50 S CA -0.380 57.784 58.200 -0.060 0.000 1.093 50 S CB -0.023 63.167 63.200 -0.017 0.000 1.095 50 S HN 0.647 nan 8.310 nan 0.000 0.489 51 Y N 1.775 122.061 120.300 -0.023 0.000 2.555 51 Y HA 0.114 4.633 4.550 -0.051 0.000 0.259 51 Y C 1.781 177.680 175.900 -0.001 0.000 1.179 51 Y CA -1.501 56.589 58.100 -0.018 0.000 1.230 51 Y CB -0.316 38.128 38.460 -0.026 0.000 1.146 51 Y HN 0.584 nan 8.280 nan 0.000 0.526 52 D N -0.839 119.645 120.400 0.139 0.000 2.219 52 D HA -0.149 4.459 4.640 -0.054 0.000 0.205 52 D C 0.847 177.191 176.300 0.072 0.000 0.970 52 D CA 0.952 55.001 54.000 0.082 0.000 0.851 52 D CB 0.076 40.904 40.800 0.046 0.000 0.943 52 D HN 0.255 nan 8.370 nan 0.000 0.488 53 Q N 0.464 120.312 119.800 0.081 0.000 2.222 53 Q HA 0.340 4.648 4.340 -0.054 0.000 0.206 53 Q C 0.188 176.242 176.000 0.091 0.000 0.877 53 Q CA -0.238 55.607 55.803 0.070 0.000 0.958 53 Q CB 0.905 29.678 28.738 0.058 0.000 1.075 53 Q HN 0.311 nan 8.270 nan 0.000 0.483 54 A N 1.053 123.938 122.820 0.109 0.000 2.498 54 A HA 0.259 4.546 4.320 -0.054 0.000 0.239 54 A C 0.072 177.789 177.584 0.222 0.000 1.068 54 A CA 0.500 52.636 52.037 0.166 0.000 0.766 54 A CB 0.308 19.392 19.000 0.140 0.000 1.003 54 A HN 0.095 nan 8.150 nan 0.000 0.497 55 T N 2.408 117.144 114.554 0.304 0.000 2.991 55 T HA 0.425 4.743 4.350 -0.054 0.000 0.347 55 T C 0.091 174.847 174.700 0.093 0.000 1.122 55 T CA -0.120 62.083 62.100 0.171 0.000 1.062 55 T CB 0.468 69.404 68.868 0.112 0.000 1.043 55 T HN 0.928 nan 8.240 nan 0.000 0.491 56 S N 3.181 118.799 115.700 -0.137 0.000 2.580 56 S HA 0.556 4.993 4.470 -0.054 0.000 0.274 56 S C 0.804 175.249 174.600 -0.259 0.000 1.329 56 S CA -0.790 57.057 58.200 -0.588 0.000 1.036 56 S CB 0.955 63.836 63.200 -0.531 0.000 0.919 56 S HN 0.576 nan 8.310 nan 0.000 0.515 57 L N 0.632 121.712 121.223 -0.239 0.000 2.638 57 L HA 0.492 4.800 4.340 -0.054 0.000 0.195 57 L C 1.166 178.009 176.870 -0.046 0.000 1.065 57 L CA -0.060 54.720 54.840 -0.099 0.000 0.859 57 L CB 0.155 42.176 42.059 -0.062 0.000 1.269 57 L HN 0.700 nan 8.230 nan 0.000 0.484 58 R N 0.032 120.497 120.500 -0.059 0.000 2.739 58 R HA 0.582 4.890 4.340 -0.054 0.000 0.271 58 R C -1.988 174.268 176.300 -0.073 0.000 1.010 58 R CA -0.592 55.494 56.100 -0.023 0.000 0.897 58 R CB 2.897 33.173 30.300 -0.041 0.000 1.236 58 R HN 0.006 nan 8.270 nan 0.000 0.466 59 I N 3.785 124.287 120.570 -0.112 0.000 2.509 59 I HA 0.532 4.670 4.170 -0.054 0.000 0.293 59 I C -1.758 174.270 176.117 -0.148 0.000 1.020 59 I CA -1.061 60.100 61.300 -0.231 0.000 1.088 59 I CB 1.813 39.485 38.000 -0.547 0.000 1.267 59 I HN 0.657 nan 8.210 nan 0.000 0.430 60 L N 7.286 128.453 121.223 -0.093 0.000 2.466 60 L HA 0.565 4.872 4.340 -0.054 0.000 0.258 60 L C -1.789 175.075 176.870 -0.010 0.000 0.973 60 L CA -0.428 54.375 54.840 -0.061 0.000 0.826 60 L CB 1.995 44.019 42.059 -0.058 0.000 1.372 60 L HN 0.599 nan 8.230 nan 0.000 0.409 61 N N 2.179 120.864 118.700 -0.025 0.000 2.439 61 N HA 0.236 4.944 4.740 -0.054 0.000 0.249 61 N C -0.357 175.113 175.510 -0.067 0.000 1.003 61 N CA -0.260 52.789 53.050 -0.002 0.000 0.942 61 N CB 0.906 39.387 38.487 -0.011 0.000 1.115 61 N HN 0.844 nan 8.380 nan 0.000 0.505 62 N N 2.946 121.569 118.700 -0.130 0.000 2.270 62 N HA 0.171 4.879 4.740 -0.054 0.000 0.198 62 N C 1.037 176.229 175.510 -0.529 0.000 1.117 62 N CA 0.367 53.250 53.050 -0.278 0.000 0.845 62 N CB 0.231 38.559 38.487 -0.265 0.000 0.980 62 N HN 0.645 nan 8.380 nan 0.000 0.486 63 G N -0.108 108.501 108.800 -0.318 0.000 2.213 63 G HA2 -0.329 3.599 3.960 -0.054 0.000 0.236 63 G HA3 -0.329 3.599 3.960 -0.054 0.000 0.236 63 G C 0.581 175.457 174.900 -0.040 0.000 0.991 63 G CA 0.540 45.519 45.100 -0.203 0.000 0.629 63 G HN 0.682 nan 8.290 nan 0.000 0.517 64 H N -0.513 118.655 119.070 0.163 0.000 3.091 64 H HA 0.755 5.318 4.556 0.011 0.000 0.249 64 H C 0.996 176.453 175.328 0.216 0.000 0.985 64 H CA 0.740 56.965 56.048 0.294 0.000 1.177 64 H CB 0.560 30.471 29.762 0.248 0.000 1.456 64 H HN 1.230 nan 8.280 nan 0.000 0.467 65 A N 0.770 123.664 122.820 0.124 0.000 2.483 65 A HA 0.475 4.763 4.320 -0.054 0.000 0.294 65 A C -1.874 175.778 177.584 0.114 0.000 1.077 65 A CA -0.903 51.181 52.037 0.080 0.000 0.633 65 A CB 0.319 19.285 19.000 -0.058 0.000 1.318 65 A HN 0.249 nan 8.150 nan 0.000 0.455 66 F N 0.267 120.293 119.950 0.126 0.000 2.480 66 F HA 0.789 5.270 4.527 -0.076 0.000 0.329 66 F C -0.339 175.468 175.800 0.012 0.000 1.091 66 F CA -0.827 57.171 58.000 -0.002 0.000 0.972 66 F CB 1.206 40.149 39.000 -0.095 0.000 1.150 66 F HN 0.528 nan 8.300 nan 0.000 0.467 67 N N 1.648 120.377 118.700 0.048 0.000 2.314 67 N HA 0.618 5.326 4.740 -0.054 0.000 0.304 67 N C -1.767 173.659 175.510 -0.141 0.000 1.073 67 N CA -1.085 51.932 53.050 -0.054 0.000 0.822 67 N CB 2.766 41.231 38.487 -0.037 0.000 1.280 67 N HN 0.429 nan 8.380 nan 0.000 0.489 68 V N 1.945 121.639 119.914 -0.366 0.000 2.347 68 V HA 0.226 4.314 4.120 -0.054 0.000 0.280 68 V C -0.234 175.675 176.094 -0.309 0.000 1.021 68 V CA -0.511 61.496 62.300 -0.489 0.000 0.847 68 V CB 1.083 32.310 31.823 -0.993 0.000 0.990 68 V HN 0.664 nan 8.190 nan 0.000 0.444 69 E N 3.997 124.061 120.200 -0.227 0.000 2.242 69 E HA 0.637 4.955 4.350 -0.054 0.000 0.275 69 E C -1.370 175.106 176.600 -0.205 0.000 1.002 69 E CA -0.357 55.993 56.400 -0.084 0.000 0.841 69 E CB 1.765 31.429 29.700 -0.059 0.000 1.109 69 E HN 0.488 nan 8.360 nan 0.000 0.394 70 F N 0.482 120.430 119.950 -0.003 0.000 2.579 70 F HA 0.175 4.670 4.527 -0.053 0.000 0.324 70 F C 0.149 175.975 175.800 0.043 0.000 1.058 70 F CA -1.123 56.893 58.000 0.027 0.000 0.944 70 F CB 1.334 40.346 39.000 0.020 0.000 1.245 70 F HN 0.305 nan 8.300 nan 0.000 0.477 71 D N 1.623 122.159 120.400 0.226 0.000 2.359 71 D HA 0.062 4.670 4.640 -0.054 0.000 0.250 71 D C -0.024 176.393 176.300 0.194 0.000 1.264 71 D CA -0.136 53.962 54.000 0.163 0.000 0.911 71 D CB 0.237 41.106 40.800 0.115 0.000 1.056 71 D HN 0.502 nan 8.370 nan 0.000 0.499 72 D N 1.315 121.846 120.400 0.219 0.000 2.587 72 D HA -0.051 4.557 4.640 -0.054 0.000 0.233 72 D C 0.713 177.178 176.300 0.275 0.000 1.213 72 D CA -0.229 53.930 54.000 0.266 0.000 0.827 72 D CB -0.328 40.739 40.800 0.445 0.000 1.006 72 D HN 0.195 nan 8.370 nan 0.000 0.490 73 S N -1.299 114.513 115.700 0.187 0.000 2.562 73 S HA 0.067 4.504 4.470 -0.054 0.000 0.221 73 S C 0.676 175.352 174.600 0.126 0.000 0.975 73 S CA -0.054 58.244 58.200 0.162 0.000 0.918 73 S CB 0.015 63.283 63.200 0.113 0.000 0.772 73 S HN 0.311 nan 8.310 nan 0.000 0.531 74 Q N -0.135 119.726 119.800 0.101 0.000 2.590 74 Q HA 0.302 4.610 4.340 -0.054 0.000 0.295 74 Q C -1.945 174.073 176.000 0.030 0.000 0.973 74 Q CA -0.926 54.912 55.803 0.058 0.000 0.768 74 Q CB 1.067 29.836 28.738 0.051 0.000 1.479 74 Q HN 0.063 nan 8.270 nan 0.000 0.419 75 D N 1.841 122.242 120.400 0.001 0.000 2.489 75 D HA 0.057 4.665 4.640 -0.054 0.000 0.237 75 D C 0.149 176.458 176.300 0.014 0.000 1.212 75 D CA 0.547 54.536 54.000 -0.018 0.000 1.058 75 D CB 0.478 41.258 40.800 -0.032 0.000 1.098 75 D HN 0.301 nan 8.370 nan 0.000 0.509 76 K N 0.327 120.746 120.400 0.033 0.000 2.214 76 K HA 0.211 4.499 4.320 -0.054 0.000 0.201 76 K C 0.598 177.239 176.600 0.069 0.000 1.049 76 K CA 0.281 56.601 56.287 0.055 0.000 0.978 76 K CB 0.731 33.277 32.500 0.076 0.000 0.842 76 K HN 0.162 nan 8.250 nan 0.000 0.474 77 A N 1.910 124.765 122.820 0.059 0.000 2.410 77 A HA 0.488 4.776 4.320 -0.054 0.000 0.289 77 A C -0.563 177.117 177.584 0.160 0.000 1.200 77 A CA -0.679 51.427 52.037 0.116 0.000 0.751 77 A CB 0.726 19.638 19.000 -0.146 0.000 1.161 77 A HN 0.022 nan 8.150 nan 0.000 0.459 78 V N 0.459 120.492 119.914 0.199 0.000 3.001 78 V HA 0.931 5.019 4.120 -0.054 0.000 0.314 78 V C -0.956 175.186 176.094 0.080 0.000 1.099 78 V CA -1.035 61.344 62.300 0.130 0.000 0.989 78 V CB 1.718 33.551 31.823 0.017 0.000 1.040 78 V HN 1.003 nan 8.190 nan 0.000 0.434 79 L N 2.781 124.006 121.223 0.003 0.000 2.386 79 L HA 0.932 5.240 4.340 -0.054 0.000 0.271 79 L C -0.463 176.326 176.870 -0.135 0.000 0.993 79 L CA -0.058 54.668 54.840 -0.190 0.000 0.819 79 L CB 1.622 43.369 42.059 -0.520 0.000 1.294 79 L HN 1.151 nan 8.230 nan 0.000 0.414 80 K N 2.906 123.209 120.400 -0.161 0.000 2.614 80 K HA 0.896 5.183 4.320 -0.054 0.000 0.293 80 K C -0.199 176.321 176.600 -0.135 0.000 1.045 80 K CA -0.515 55.709 56.287 -0.104 0.000 0.880 80 K CB 0.792 33.262 32.500 -0.049 0.000 1.552 80 K HN 1.187 nan 8.250 nan 0.000 0.404 81 G N -0.389 108.356 108.800 -0.093 0.000 2.542 81 G HA2 0.194 4.121 3.960 -0.054 0.000 0.235 81 G HA3 0.194 4.121 3.960 -0.054 0.000 0.235 81 G C 0.619 175.454 174.900 -0.108 0.000 1.286 81 G CA 0.492 45.543 45.100 -0.081 0.000 0.904 81 G HN 1.914 nan 8.290 nan 0.000 0.577 82 G N -0.451 108.306 108.800 -0.071 0.000 2.614 82 G HA2 -0.046 3.882 3.960 -0.054 0.000 0.303 82 G HA3 -0.046 3.882 3.960 -0.054 0.000 0.303 82 G C -0.345 174.548 174.900 -0.012 0.000 1.270 82 G CA 1.742 46.809 45.100 -0.056 0.000 0.988 82 G HN 1.573 nan 8.290 nan 0.000 0.551 83 P HA 0.241 nan 4.420 nan 0.000 0.255 83 P C 0.654 177.921 177.300 -0.054 0.000 1.248 83 P CA 0.217 63.311 63.100 -0.009 0.000 0.807 83 P CB -0.019 31.695 31.700 0.024 0.000 1.150 84 L N 0.474 121.632 121.223 -0.107 0.000 2.375 84 L HA 0.361 4.669 4.340 -0.054 0.000 0.271 84 L C 0.339 177.220 176.870 0.018 0.000 1.107 84 L CA -0.232 54.561 54.840 -0.080 0.000 0.806 84 L CB 0.427 42.362 42.059 -0.206 0.000 1.146 84 L HN -0.216 nan 8.230 nan 0.000 0.447 85 D N 2.162 122.621 120.400 0.098 0.000 2.425 85 D HA 0.547 5.154 4.640 -0.054 0.000 0.240 85 D C 0.331 176.684 176.300 0.089 0.000 1.080 85 D CA 0.310 54.350 54.000 0.066 0.000 0.836 85 D CB 2.000 42.828 40.800 0.047 0.000 1.125 85 D HN 0.778 nan 8.370 nan 0.000 0.525 86 G N 1.968 110.785 108.800 0.028 0.000 2.685 86 G HA2 -0.149 3.778 3.960 -0.054 0.000 0.387 86 G HA3 -0.149 3.778 3.960 -0.054 0.000 0.387 86 G C -0.523 174.380 174.900 0.006 0.000 1.324 86 G CA -0.892 44.188 45.100 -0.034 0.000 0.878 86 G HN 0.419 nan 8.290 nan 0.000 0.527 87 T N 0.587 115.078 114.554 -0.106 0.000 2.829 87 T HA 0.624 4.941 4.350 -0.054 0.000 0.282 87 T C -1.039 173.539 174.700 -0.204 0.000 0.990 87 T CA 0.035 62.087 62.100 -0.080 0.000 1.028 87 T CB 1.308 70.105 68.868 -0.118 0.000 0.951 87 T HN 0.504 nan 8.240 nan 0.000 0.460 88 Y N 1.574 121.763 120.300 -0.184 0.000 2.331 88 Y HA 0.440 4.957 4.550 -0.055 0.000 0.334 88 Y C 0.756 176.554 175.900 -0.171 0.000 0.960 88 Y CA -1.023 56.961 58.100 -0.193 0.000 1.130 88 Y CB 1.210 39.592 38.460 -0.131 0.000 1.164 88 Y HN 0.365 nan 8.280 nan 0.000 0.458 89 R N 2.609 122.913 120.500 -0.327 0.000 2.308 89 R HA 0.332 4.640 4.340 -0.054 0.000 0.305 89 R C -0.841 175.390 176.300 -0.115 0.000 1.053 89 R CA -1.007 54.914 56.100 -0.299 0.000 0.957 89 R CB 0.927 30.843 30.300 -0.640 0.000 1.022 89 R HN 0.543 nan 8.270 nan 0.000 0.461 90 L N 4.599 125.785 121.223 -0.063 0.000 2.410 90 L HA 0.095 4.403 4.340 -0.054 0.000 0.273 90 L C 0.511 177.319 176.870 -0.104 0.000 1.144 90 L CA 0.830 55.475 54.840 -0.325 0.000 0.863 90 L CB 0.541 42.262 42.059 -0.564 0.000 1.140 90 L HN 0.788 nan 8.230 nan 0.000 0.463 91 I N 2.626 123.205 120.570 0.016 0.000 3.883 91 I HA 0.183 4.321 4.170 -0.054 0.000 0.305 91 I C -0.328 175.898 176.117 0.182 0.000 1.247 91 I CA 0.067 61.482 61.300 0.192 0.000 1.350 91 I CB 0.285 38.464 38.000 0.298 0.000 1.194 91 I HN 0.906 nan 8.210 nan 0.000 0.441 92 Q N 0.485 120.354 119.800 0.116 0.000 2.702 92 Q HA 0.366 4.674 4.340 -0.054 0.000 0.289 92 Q C -1.338 174.781 176.000 0.197 0.000 0.923 92 Q CA -0.811 55.108 55.803 0.194 0.000 0.787 92 Q CB 1.309 30.106 28.738 0.098 0.000 1.476 92 Q HN 0.140 nan 8.270 nan 0.000 0.402 93 F N -0.769 119.268 119.950 0.144 0.000 2.588 93 F HA 0.914 5.413 4.527 -0.047 0.000 0.310 93 F C -1.066 174.698 175.800 -0.060 0.000 1.082 93 F CA -0.530 57.450 58.000 -0.034 0.000 0.929 93 F CB 1.900 40.852 39.000 -0.079 0.000 1.254 93 F HN 0.886 nan 8.300 nan 0.000 0.455 94 H N -0.031 119.104 119.070 0.109 0.000 2.942 94 H HA 0.667 5.194 4.556 -0.048 0.000 0.316 94 H C -2.180 172.956 175.328 -0.320 0.000 1.323 94 H CA -1.105 54.854 56.048 -0.149 0.000 1.144 94 H CB 1.880 31.567 29.762 -0.125 0.000 1.866 94 H HN 0.665 nan 8.280 nan 0.000 0.545 95 F N -0.451 119.436 119.950 -0.106 0.000 2.640 95 F HA 0.505 4.995 4.527 -0.061 0.000 0.324 95 F C 0.039 175.840 175.800 0.002 0.000 1.077 95 F CA -0.660 57.367 58.000 0.045 0.000 0.965 95 F CB 2.013 41.118 39.000 0.176 0.000 1.351 95 F HN 0.425 nan 8.300 nan 0.000 0.487 96 H N -0.094 119.312 119.070 0.559 0.000 2.759 96 H HA 0.344 4.872 4.556 -0.047 0.000 0.354 96 H C -1.616 174.050 175.328 0.563 0.000 1.074 96 H CA -0.936 55.318 56.048 0.344 0.000 1.226 96 H CB 2.203 32.130 29.762 0.276 0.000 1.648 96 H HN 0.802 nan 8.280 nan 0.000 0.529 97 W N 1.598 123.146 121.300 0.413 0.000 3.042 97 W HA 0.702 5.319 4.660 -0.072 0.000 0.342 97 W C -0.802 175.944 176.519 0.378 0.000 1.240 97 W CA -1.292 56.270 57.345 0.362 0.000 1.166 97 W CB 0.571 30.271 29.460 0.400 0.000 1.469 97 W HN 0.694 nan 8.180 nan 0.000 0.579 98 G N -0.267 108.835 108.800 0.503 0.000 2.820 98 G HA2 0.437 4.365 3.960 -0.054 0.000 0.291 98 G HA3 0.437 4.365 3.960 -0.054 0.000 0.291 98 G C 0.154 175.289 174.900 0.391 0.000 1.323 98 G CA -0.443 44.909 45.100 0.420 0.000 1.055 98 G HN 0.876 nan 8.290 nan 0.000 0.520 99 S N -1.489 114.393 115.700 0.302 0.000 2.501 99 S HA 0.287 4.725 4.470 -0.054 0.000 0.220 99 S C 0.638 175.347 174.600 0.182 0.000 0.997 99 S CA 0.072 58.413 58.200 0.235 0.000 0.919 99 S CB -0.237 63.077 63.200 0.190 0.000 0.778 99 S HN 0.288 nan 8.310 nan 0.000 0.523 100 L N 0.948 122.274 121.223 0.171 0.000 2.350 100 L HA 0.502 4.810 4.340 -0.054 0.000 0.260 100 L C -0.016 176.914 176.870 0.101 0.000 1.015 100 L CA -0.869 54.040 54.840 0.115 0.000 0.821 100 L CB 1.492 43.608 42.059 0.094 0.000 1.370 100 L HN -0.191 nan 8.230 nan 0.000 0.416 101 D N 1.297 121.735 120.400 0.064 0.000 2.309 101 D HA -0.075 4.532 4.640 -0.054 0.000 0.212 101 D C 1.643 177.955 176.300 0.021 0.000 0.968 101 D CA 1.108 55.136 54.000 0.047 0.000 0.882 101 D CB 0.134 40.949 40.800 0.024 0.000 0.918 101 D HN 0.805 nan 8.370 nan 0.000 0.503 102 G N -0.063 108.741 108.800 0.007 0.000 3.088 102 G HA2 0.032 3.960 3.960 -0.054 0.000 0.212 102 G HA3 0.032 3.960 3.960 -0.054 0.000 0.212 102 G C 0.394 175.250 174.900 -0.073 0.000 1.173 102 G CA -0.108 44.968 45.100 -0.040 0.000 0.779 102 G HN 0.345 nan 8.290 nan 0.000 0.540 103 Q N -3.281 116.485 119.800 -0.056 0.000 2.534 103 Q HA 0.631 4.939 4.340 -0.054 0.000 0.290 103 Q C 0.112 176.002 176.000 -0.182 0.000 0.991 103 Q CA -0.559 55.124 55.803 -0.199 0.000 0.783 103 Q CB 1.612 30.276 28.738 -0.122 0.000 1.470 103 Q HN 0.340 nan 8.270 nan 0.000 0.406 104 G N 0.596 109.062 108.800 -0.556 0.000 3.345 104 G HA2 -0.165 3.763 3.960 -0.054 0.000 0.199 104 G HA3 -0.165 3.763 3.960 -0.054 0.000 0.199 104 G C 0.050 174.856 174.900 -0.156 0.000 1.057 104 G CA 0.039 44.995 45.100 -0.240 0.000 0.865 104 G HN 1.146 nan 8.290 nan 0.000 0.449 105 S N 0.661 116.313 115.700 -0.080 0.000 2.585 105 S HA 0.568 5.006 4.470 -0.054 0.000 0.273 105 S C 0.837 175.451 174.600 0.024 0.000 1.339 105 S CA 0.675 58.971 58.200 0.161 0.000 1.028 105 S CB 2.045 65.497 63.200 0.420 0.000 0.906 105 S HN 0.413 nan 8.310 nan 0.000 0.528 106 E N 0.809 121.112 120.200 0.170 0.000 2.079 106 E HA 0.030 4.347 4.350 -0.054 0.000 0.191 106 E C -0.096 176.501 176.600 -0.006 0.000 0.961 106 E CA 0.513 56.960 56.400 0.079 0.000 0.823 106 E CB -0.146 29.551 29.700 -0.005 0.000 0.789 106 E HN 0.777 nan 8.360 nan 0.000 0.459 107 H N 0.616 119.782 119.070 0.160 0.000 2.615 107 H HA 0.147 4.671 4.556 -0.054 0.000 0.363 107 H C 0.044 175.524 175.328 0.253 0.000 1.148 107 H CA 0.359 56.501 56.048 0.158 0.000 1.401 107 H CB 1.029 30.910 29.762 0.199 0.000 1.461 107 H HN 0.024 nan 8.280 nan 0.000 0.588 108 T N -0.953 113.715 114.554 0.189 0.000 2.916 108 T HA 0.616 4.934 4.350 -0.054 0.000 0.292 108 T C -0.830 173.837 174.700 -0.056 0.000 1.064 108 T CA -1.016 61.100 62.100 0.028 0.000 1.011 108 T CB 1.290 70.127 68.868 -0.052 0.000 1.152 108 T HN 0.268 nan 8.240 nan 0.000 0.510 109 V N 2.200 122.034 119.914 -0.133 0.000 2.349 109 V HA 0.363 4.451 4.120 -0.054 0.000 0.284 109 V C -0.583 175.430 176.094 -0.134 0.000 1.014 109 V CA -0.641 61.551 62.300 -0.180 0.000 0.826 109 V CB 0.657 32.406 31.823 -0.124 0.000 1.009 109 V HN 1.106 nan 8.190 nan 0.000 0.431 110 D N 4.699 125.018 120.400 -0.135 0.000 2.723 110 D HA -0.168 4.439 4.640 -0.054 0.000 0.236 110 D C 1.066 177.322 176.300 -0.075 0.000 1.138 110 D CA 0.925 54.877 54.000 -0.078 0.000 0.676 110 D CB -0.454 40.324 40.800 -0.037 0.000 1.069 110 D HN 0.793 nan 8.370 nan 0.000 0.430 111 K N -2.538 117.809 120.400 -0.089 0.000 3.587 111 K HA -0.247 4.041 4.320 -0.054 0.000 0.294 111 K C 0.546 177.078 176.600 -0.114 0.000 1.279 111 K CA 1.295 57.531 56.287 -0.085 0.000 1.004 111 K CB -1.237 31.225 32.500 -0.063 0.000 1.276 111 K HN 0.570 nan 8.250 nan 0.000 0.459 112 K N 2.433 122.746 120.400 -0.145 0.000 2.379 112 K HA 0.110 4.398 4.320 -0.054 0.000 0.284 112 K C -0.358 176.078 176.600 -0.273 0.000 1.044 112 K CA 0.202 56.353 56.287 -0.228 0.000 0.974 112 K CB 0.483 32.816 32.500 -0.278 0.000 0.962 112 K HN -0.009 nan 8.250 nan 0.000 0.474 113 K N 3.494 123.717 120.400 -0.294 0.000 2.159 113 K HA 0.217 4.505 4.320 -0.054 0.000 0.266 113 K C -0.907 175.493 176.600 -0.333 0.000 0.975 113 K CA -0.651 55.486 56.287 -0.249 0.000 0.865 113 K CB 0.991 33.340 32.500 -0.252 0.000 1.087 113 K HN 0.382 nan 8.250 nan 0.000 0.446 114 Y N -0.230 119.991 120.300 -0.132 0.000 2.519 114 Y HA 0.226 4.743 4.550 -0.055 0.000 0.324 114 Y C 1.344 177.253 175.900 0.014 0.000 1.214 114 Y CA -0.316 57.761 58.100 -0.038 0.000 1.260 114 Y CB 1.229 39.718 38.460 0.049 0.000 1.311 114 Y HN 0.743 nan 8.280 nan 0.000 0.505 115 A N 0.890 123.847 122.820 0.228 0.000 1.972 115 A HA 0.317 4.605 4.320 -0.054 0.000 0.219 115 A C 0.827 178.569 177.584 0.264 0.000 1.169 115 A CA 1.794 53.937 52.037 0.177 0.000 0.635 115 A CB -0.559 18.523 19.000 0.136 0.000 0.810 115 A HN 0.766 nan 8.150 nan 0.000 0.446 116 A N -1.887 121.140 122.820 0.346 0.000 2.581 116 A HA 0.680 4.967 4.320 -0.054 0.000 0.290 116 A C -1.009 176.852 177.584 0.461 0.000 1.119 116 A CA -0.155 52.153 52.037 0.452 0.000 0.670 116 A CB 0.792 20.103 19.000 0.519 0.000 1.280 116 A HN 0.239 nan 8.150 nan 0.000 0.425 117 E N -0.121 120.364 120.200 0.476 0.000 2.291 117 E HA 0.495 4.812 4.350 -0.054 0.000 0.276 117 E C -2.081 174.626 176.600 0.178 0.000 0.896 117 E CA -0.605 55.978 56.400 0.305 0.000 0.774 117 E CB 1.739 31.596 29.700 0.261 0.000 1.227 117 E HN 0.773 nan 8.360 nan 0.000 0.413 118 L N 4.568 125.823 121.223 0.053 0.000 2.307 118 L HA 0.459 4.767 4.340 -0.054 0.000 0.282 118 L C -1.494 175.293 176.870 -0.139 0.000 1.051 118 L CA -0.074 54.593 54.840 -0.287 0.000 0.804 118 L CB 1.027 42.881 42.059 -0.343 0.000 1.197 118 L HN 0.638 nan 8.230 nan 0.000 0.431 119 H N 5.470 124.371 119.070 -0.281 0.000 2.646 119 H HA 0.467 4.991 4.556 -0.054 0.000 0.328 119 H C -1.083 174.101 175.328 -0.241 0.000 0.998 119 H CA -0.851 55.078 56.048 -0.199 0.000 1.225 119 H CB 1.421 31.073 29.762 -0.182 0.000 1.457 119 H HN 0.493 nan 8.280 nan 0.000 0.505 120 L N 4.594 125.839 121.223 0.037 0.000 2.264 120 L HA 0.247 4.555 4.340 -0.054 0.000 0.287 120 L C -0.341 176.525 176.870 -0.007 0.000 1.039 120 L CA -0.654 54.198 54.840 0.020 0.000 0.829 120 L CB 1.042 43.161 42.059 0.100 0.000 1.211 120 L HN 0.365 nan 8.230 nan 0.000 0.427 121 V N 2.876 122.754 119.914 -0.059 0.000 2.498 121 V HA 0.315 4.403 4.120 -0.054 0.000 0.279 121 V C -0.366 175.652 176.094 -0.128 0.000 1.048 121 V CA -0.475 61.842 62.300 0.029 0.000 0.967 121 V CB 0.773 32.703 31.823 0.177 0.000 0.988 121 V HN 0.638 nan 8.190 nan 0.000 0.473 122 H N 3.072 122.247 119.070 0.175 0.000 2.821 122 H HA 0.651 5.176 4.556 -0.051 0.000 0.373 122 H C -0.820 174.761 175.328 0.423 0.000 1.165 122 H CA -0.716 55.467 56.048 0.224 0.000 1.154 122 H CB 1.592 31.428 29.762 0.125 0.000 1.765 122 H HN 0.786 nan 8.280 nan 0.000 0.549 123 W N 1.006 122.550 121.300 0.407 0.000 2.819 123 W HA 0.439 5.066 4.660 -0.054 0.000 0.337 123 W C -0.787 175.747 176.519 0.024 0.000 1.077 123 W CA -0.897 56.614 57.345 0.277 0.000 1.226 123 W CB 1.021 30.634 29.460 0.255 0.000 1.419 123 W HN 0.454 nan 8.180 nan 0.000 0.502 124 N N 2.482 121.122 118.700 -0.100 0.000 2.438 124 N HA -0.056 4.652 4.740 -0.054 0.000 0.267 124 N C 1.524 176.896 175.510 -0.230 0.000 1.222 124 N CA 0.916 53.559 53.050 -0.677 0.000 0.930 124 N CB 1.214 39.391 38.487 -0.517 0.000 1.083 124 N HN 0.534 nan 8.380 nan 0.000 0.476 125 T N 1.256 115.518 114.554 -0.487 0.000 2.929 125 T HA -0.219 4.098 4.350 -0.054 0.000 0.271 125 T C 1.513 176.140 174.700 -0.121 0.000 1.085 125 T CA 1.318 63.221 62.100 -0.328 0.000 1.125 125 T CB -0.130 68.513 68.868 -0.375 0.000 0.874 125 T HN 0.713 nan 8.240 nan 0.000 0.494 126 K N -0.085 120.128 120.400 -0.311 0.000 2.442 126 K HA -0.072 4.216 4.320 -0.054 0.000 0.198 126 K C 0.876 177.270 176.600 -0.344 0.000 1.042 126 K CA 0.818 56.885 56.287 -0.367 0.000 0.958 126 K CB -0.409 31.772 32.500 -0.531 0.000 0.766 126 K HN 0.396 nan 8.250 nan 0.000 0.474 127 Y N 0.480 120.835 120.300 0.092 0.000 2.468 127 Y HA 0.275 4.792 4.550 -0.054 0.000 0.268 127 Y C 1.808 177.777 175.900 0.116 0.000 1.177 127 Y CA -0.171 57.982 58.100 0.089 0.000 1.265 127 Y CB 0.498 38.992 38.460 0.057 0.000 1.103 127 Y HN 0.364 nan 8.280 nan 0.000 0.522 128 G N 0.854 109.844 108.800 0.316 0.000 3.078 128 G HA2 -0.372 3.556 3.960 -0.054 0.000 0.227 128 G HA3 -0.372 3.556 3.960 -0.054 0.000 0.227 128 G C -0.039 174.948 174.900 0.145 0.000 1.306 128 G CA 0.808 46.054 45.100 0.243 0.000 0.841 128 G HN 0.519 nan 8.290 nan 0.000 0.530 129 D N -2.045 118.244 120.400 -0.185 0.000 2.599 129 D HA 0.565 5.173 4.640 -0.054 0.000 0.252 129 D C 0.569 176.335 176.300 -0.891 0.000 1.232 129 D CA -0.263 53.288 54.000 -0.747 0.000 0.819 129 D CB 0.173 40.780 40.800 -0.322 0.000 1.401 129 D HN 0.300 nan 8.370 nan 0.000 0.429 130 F N 1.209 120.343 119.950 -1.359 0.000 2.120 130 F HA -0.017 4.481 4.527 -0.048 0.000 0.300 130 F C 2.125 177.714 175.800 -0.352 0.000 1.095 130 F CA 2.486 59.983 58.000 -0.839 0.000 1.249 130 F CB -0.332 38.249 39.000 -0.698 0.000 0.995 130 F HN 0.542 nan 8.300 nan 0.000 0.480 131 G N 0.110 108.797 108.800 -0.188 0.000 2.432 131 G HA2 -0.222 3.706 3.960 -0.054 0.000 0.219 131 G HA3 -0.222 3.706 3.960 -0.054 0.000 0.219 131 G C 1.706 176.477 174.900 -0.216 0.000 1.135 131 G CA 0.674 45.687 45.100 -0.146 0.000 0.767 131 G HN 0.212 nan 8.290 nan 0.000 0.550 132 K N 0.765 121.038 120.400 -0.212 0.000 2.186 132 K HA 0.235 4.523 4.320 -0.054 0.000 0.202 132 K C 2.808 179.233 176.600 -0.291 0.000 1.052 132 K CA 0.892 57.071 56.287 -0.179 0.000 0.965 132 K CB -0.599 31.861 32.500 -0.066 0.000 0.746 132 K HN 0.235 nan 8.250 nan 0.000 0.457 133 A N 1.698 124.343 122.820 -0.291 0.000 1.940 133 A HA -0.128 4.160 4.320 -0.054 0.000 0.219 133 A C 2.126 179.475 177.584 -0.393 0.000 1.176 133 A CA 1.873 53.732 52.037 -0.298 0.000 0.631 133 A CB -0.830 18.116 19.000 -0.090 0.000 0.814 133 A HN 0.150 nan 8.150 nan 0.000 0.446 134 V N -2.720 116.908 119.914 -0.477 0.000 3.488 134 V HA -0.059 4.029 4.120 -0.054 0.000 0.273 134 V C 1.156 177.104 176.094 -0.243 0.000 1.209 134 V CA 1.660 63.739 62.300 -0.367 0.000 1.179 134 V CB -1.089 30.505 31.823 -0.381 0.000 0.842 134 V HN 0.624 nan 8.190 nan 0.000 0.515 135 Q N -0.238 119.399 119.800 -0.271 0.000 2.194 135 Q HA 0.307 4.615 4.340 -0.054 0.000 0.214 135 Q C -0.108 175.745 176.000 -0.245 0.000 0.838 135 Q CA -0.074 55.600 55.803 -0.214 0.000 0.972 135 Q CB 0.659 29.282 28.738 -0.193 0.000 1.131 135 Q HN 0.643 nan 8.270 nan 0.000 0.498 136 Q N 0.360 119.973 119.800 -0.311 0.000 2.377 136 Q HA 0.241 4.549 4.340 -0.054 0.000 0.271 136 Q C -2.040 173.879 176.000 -0.134 0.000 1.077 136 Q CA -2.041 53.586 55.803 -0.295 0.000 0.820 136 Q CB 1.656 30.005 28.738 -0.648 0.000 1.347 136 Q HN -0.089 nan 8.270 nan 0.000 0.444 137 P HA -0.107 nan 4.420 nan 0.000 0.226 137 P C 0.057 177.382 177.300 0.041 0.000 1.153 137 P CA 1.180 64.280 63.100 0.001 0.000 0.777 137 P CB 0.443 32.154 31.700 0.018 0.000 0.794 138 D N -1.601 118.850 120.400 0.084 0.000 2.650 138 D HA 0.134 4.742 4.640 -0.054 0.000 0.265 138 D C 1.472 177.945 176.300 0.288 0.000 1.339 138 D CA -0.440 53.669 54.000 0.182 0.000 0.816 138 D CB -0.853 40.073 40.800 0.209 0.000 1.091 138 D HN 0.003 nan 8.370 nan 0.000 0.483 139 G N 0.234 109.124 108.800 0.150 0.000 2.511 139 G HA2 0.192 4.119 3.960 -0.054 0.000 0.217 139 G HA3 0.192 4.119 3.960 -0.054 0.000 0.217 139 G C 0.607 175.672 174.900 0.275 0.000 1.133 139 G CA 0.303 45.500 45.100 0.162 0.000 0.792 139 G HN 0.278 nan 8.290 nan 0.000 0.539 140 L N -0.467 120.907 121.223 0.251 0.000 2.371 140 L HA 0.769 5.077 4.340 -0.054 0.000 0.262 140 L C -0.705 176.211 176.870 0.077 0.000 1.006 140 L CA -1.185 53.811 54.840 0.260 0.000 0.818 140 L CB 2.545 44.655 42.059 0.085 0.000 1.354 140 L HN -0.016 nan 8.230 nan 0.000 0.415 141 A N 1.748 124.542 122.820 -0.044 0.000 2.375 141 A HA 0.776 5.064 4.320 -0.054 0.000 0.295 141 A C -1.226 176.190 177.584 -0.280 0.000 1.066 141 A CA -0.454 51.341 52.037 -0.403 0.000 0.722 141 A CB 1.644 20.117 19.000 -0.879 0.000 1.206 141 A HN 0.334 nan 8.150 nan 0.000 0.435 142 V N 3.038 122.627 119.914 -0.541 0.000 2.448 142 V HA 0.441 4.529 4.120 -0.054 0.000 0.295 142 V C -0.558 175.308 176.094 -0.379 0.000 1.025 142 V CA -0.561 61.418 62.300 -0.535 0.000 0.859 142 V CB 1.464 32.561 31.823 -1.210 0.000 0.988 142 V HN 0.816 nan 8.190 nan 0.000 0.431 143 L N 4.890 126.052 121.223 -0.102 0.000 2.257 143 L HA 0.794 5.102 4.340 -0.054 0.000 0.290 143 L C 0.558 177.474 176.870 0.076 0.000 1.044 143 L CA 0.404 55.225 54.840 -0.031 0.000 0.810 143 L CB 0.775 42.848 42.059 0.023 0.000 1.193 143 L HN 0.735 nan 8.230 nan 0.000 0.425 144 G N 6.386 115.266 108.800 0.133 0.000 2.372 144 G HA2 0.636 4.564 3.960 -0.054 0.000 0.323 144 G HA3 0.636 4.564 3.960 -0.054 0.000 0.323 144 G C -0.916 173.944 174.900 -0.066 0.000 1.152 144 G CA -0.439 44.777 45.100 0.193 0.000 0.906 144 G HN 0.586 nan 8.290 nan 0.000 0.460 145 I N 1.633 122.149 120.570 -0.090 0.000 2.466 145 I HA 0.317 4.454 4.170 -0.054 0.000 0.289 145 I C -0.807 175.218 176.117 -0.154 0.000 1.026 145 I CA -0.678 60.537 61.300 -0.141 0.000 1.078 145 I CB 2.088 40.074 38.000 -0.023 0.000 1.249 145 I HN 0.250 nan 8.210 nan 0.000 0.429 146 F N 5.952 125.891 119.950 -0.019 0.000 2.389 146 F HA 0.399 4.894 4.527 -0.054 0.000 0.337 146 F C -0.074 175.695 175.800 -0.053 0.000 1.112 146 F CA -0.359 57.551 58.000 -0.149 0.000 1.192 146 F CB 0.641 39.202 39.000 -0.732 0.000 1.185 146 F HN 0.143 nan 8.300 nan 0.000 0.552 147 L N 3.268 124.662 121.223 0.285 0.000 2.341 147 L HA 0.471 4.779 4.340 -0.054 0.000 0.278 147 L C -0.464 176.579 176.870 0.289 0.000 1.005 147 L CA -0.784 54.205 54.840 0.249 0.000 0.818 147 L CB 1.820 44.034 42.059 0.258 0.000 1.259 147 L HN 0.591 nan 8.230 nan 0.000 0.418 148 K N 1.657 122.201 120.400 0.239 0.000 2.267 148 K HA 0.813 5.101 4.320 -0.054 0.000 0.246 148 K C -1.165 175.503 176.600 0.114 0.000 0.954 148 K CA -0.944 55.484 56.287 0.236 0.000 0.824 148 K CB 2.045 34.710 32.500 0.275 0.000 1.167 148 K HN 0.139 nan 8.250 nan 0.000 0.431 149 V N 2.011 121.969 119.914 0.073 0.000 2.432 149 V HA 0.464 4.551 4.120 -0.054 0.000 0.271 149 V C 0.497 176.605 176.094 0.022 0.000 1.046 149 V CA 0.727 63.042 62.300 0.025 0.000 0.945 149 V CB 0.230 32.057 31.823 0.007 0.000 0.992 149 V HN 1.094 nan 8.190 nan 0.000 0.471 150 G N 3.750 112.558 108.800 0.013 0.000 3.218 150 G HA2 0.210 4.137 3.960 -0.054 0.000 0.143 150 G HA3 0.210 4.137 3.960 -0.054 0.000 0.143 150 G C -0.212 174.690 174.900 0.004 0.000 1.220 150 G CA -0.106 45.001 45.100 0.012 0.000 1.382 150 G HN 0.530 nan 8.290 nan 0.000 0.682 151 S N 0.778 116.484 115.700 0.011 0.000 2.592 151 S HA 0.609 5.046 4.470 -0.054 0.000 0.271 151 S C 0.609 175.212 174.600 0.005 0.000 1.326 151 S CA 0.210 58.414 58.200 0.007 0.000 1.024 151 S CB 1.311 64.519 63.200 0.013 0.000 0.921 151 S HN 1.143 nan 8.310 nan 0.000 0.527 152 A N 1.750 124.571 122.820 0.001 0.000 2.425 152 A HA 0.415 4.703 4.320 -0.054 0.000 0.249 152 A C 0.138 177.733 177.584 0.018 0.000 1.084 152 A CA -0.227 51.810 52.037 -0.001 0.000 0.781 152 A CB 0.037 19.035 19.000 -0.002 0.000 1.019 152 A HN 0.563 nan 8.150 nan 0.000 0.490 153 K N 3.126 123.543 120.400 0.027 0.000 2.268 153 K HA 0.429 4.717 4.320 -0.054 0.000 0.276 153 K C -2.246 174.397 176.600 0.071 0.000 1.080 153 K CA -2.192 54.129 56.287 0.056 0.000 0.910 153 K CB 0.956 33.504 32.500 0.080 0.000 1.163 153 K HN 0.293 nan 8.250 nan 0.000 0.465 154 P HA -0.147 nan 4.420 nan 0.000 0.216 154 P C 0.845 178.209 177.300 0.107 0.000 1.153 154 P CA 1.326 64.468 63.100 0.069 0.000 0.858 154 P CB 0.233 31.962 31.700 0.049 0.000 0.789 155 G N -1.076 107.795 108.800 0.119 0.000 2.625 155 G HA2 -0.166 3.761 3.960 -0.054 0.000 0.214 155 G HA3 -0.166 3.761 3.960 -0.054 0.000 0.214 155 G C 1.249 176.352 174.900 0.339 0.000 1.132 155 G CA 0.144 45.345 45.100 0.169 0.000 0.782 155 G HN 0.232 nan 8.290 nan 0.000 0.538 156 L N -0.544 120.850 121.223 0.286 0.000 2.463 156 L HA 0.326 4.634 4.340 -0.054 0.000 0.219 156 L C 2.474 179.504 176.870 0.267 0.000 1.088 156 L CA 0.876 55.917 54.840 0.335 0.000 0.849 156 L CB 0.056 42.252 42.059 0.228 0.000 1.012 156 L HN 0.146 nan 8.230 nan 0.000 0.468 157 Q N 0.409 120.327 119.800 0.197 0.000 2.152 157 Q HA -0.257 4.050 4.340 -0.054 0.000 0.206 157 Q C 2.082 178.186 176.000 0.174 0.000 0.985 157 Q CA 1.993 57.880 55.803 0.141 0.000 0.863 157 Q CB -0.091 28.707 28.738 0.100 0.000 0.904 157 Q HN 0.460 nan 8.270 nan 0.000 0.422 158 K N -1.229 119.337 120.400 0.276 0.000 2.147 158 K HA -0.090 4.198 4.320 -0.054 0.000 0.205 158 K C 1.924 178.745 176.600 0.367 0.000 1.049 158 K CA 1.273 57.755 56.287 0.326 0.000 0.936 158 K CB -0.006 32.738 32.500 0.406 0.000 0.722 158 K HN 0.065 nan 8.250 nan 0.000 0.446 159 V N 0.454 120.550 119.914 0.304 0.000 2.379 159 V HA -0.181 3.907 4.120 -0.054 0.000 0.245 159 V C 2.128 178.145 176.094 -0.128 0.000 1.044 159 V CA 1.271 63.581 62.300 0.016 0.000 1.036 159 V CB -0.103 31.771 31.823 0.084 0.000 0.664 159 V HN 0.072 nan 8.190 nan 0.000 0.453 160 V N 0.313 120.224 119.914 -0.005 0.000 2.407 160 V HA -0.252 3.836 4.120 -0.054 0.000 0.248 160 V C 2.212 178.257 176.094 -0.082 0.000 1.055 160 V CA 2.160 64.430 62.300 -0.050 0.000 1.049 160 V CB -0.607 31.214 31.823 -0.003 0.000 0.662 160 V HN 0.577 nan 8.190 nan 0.000 0.455 161 D N -0.714 119.671 120.400 -0.024 0.000 2.183 161 D HA -0.092 4.516 4.640 -0.054 0.000 0.203 161 D C 1.948 178.214 176.300 -0.056 0.000 0.969 161 D CA 0.992 54.979 54.000 -0.021 0.000 0.842 161 D CB -0.030 40.789 40.800 0.030 0.000 0.957 161 D HN 0.348 nan 8.370 nan 0.000 0.484 162 V N 0.808 120.668 119.914 -0.090 0.000 3.306 162 V HA -0.033 4.054 4.120 -0.054 0.000 0.264 162 V C 2.097 178.040 176.094 -0.252 0.000 1.149 162 V CA 0.402 62.615 62.300 -0.144 0.000 1.143 162 V CB -0.286 31.434 31.823 -0.171 0.000 0.767 162 V HN 0.164 nan 8.190 nan 0.000 0.476 163 L N -0.378 120.658 121.223 -0.312 0.000 2.127 163 L HA -0.190 4.118 4.340 -0.054 0.000 0.211 163 L C 2.280 179.012 176.870 -0.230 0.000 1.089 163 L CA 1.745 56.364 54.840 -0.367 0.000 0.757 163 L CB -0.733 41.081 42.059 -0.409 0.000 0.899 163 L HN 0.351 nan 8.230 nan 0.000 0.434 164 D N -0.186 120.120 120.400 -0.157 0.000 2.182 164 D HA -0.149 4.459 4.640 -0.054 0.000 0.201 164 D C 2.285 178.527 176.300 -0.097 0.000 0.986 164 D CA 1.746 55.683 54.000 -0.106 0.000 0.847 164 D CB 0.031 40.787 40.800 -0.074 0.000 0.942 164 D HN 0.389 nan 8.370 nan 0.000 0.467 165 S N 0.091 115.726 115.700 -0.107 0.000 2.562 165 S HA -0.030 4.408 4.470 -0.054 0.000 0.221 165 S C 1.466 176.007 174.600 -0.098 0.000 0.975 165 S CA -0.087 58.060 58.200 -0.088 0.000 0.918 165 S CB -0.454 62.701 63.200 -0.075 0.000 0.772 165 S HN 0.442 nan 8.310 nan 0.000 0.531 166 I N -2.492 117.999 120.570 -0.130 0.000 3.083 166 I HA 0.501 4.638 4.170 -0.054 0.000 0.336 166 I C 0.984 177.039 176.117 -0.104 0.000 1.497 166 I CA -0.758 60.470 61.300 -0.120 0.000 0.936 166 I CB 0.470 38.376 38.000 -0.157 0.000 1.671 166 I HN -0.063 nan 8.210 nan 0.000 0.535 167 K N 1.712 122.061 120.400 -0.085 0.000 2.103 167 K HA -0.060 4.228 4.320 -0.054 0.000 0.207 167 K C 0.729 177.308 176.600 -0.036 0.000 1.048 167 K CA 1.888 58.138 56.287 -0.063 0.000 0.930 167 K CB 0.091 32.561 32.500 -0.050 0.000 0.716 167 K HN 0.707 nan 8.250 nan 0.000 0.444 168 T N -1.678 112.858 114.554 -0.031 0.000 2.950 168 T HA 0.237 4.555 4.350 -0.054 0.000 0.288 168 T C -0.643 174.046 174.700 -0.018 0.000 1.035 168 T CA -1.108 60.983 62.100 -0.014 0.000 1.028 168 T CB 1.837 70.699 68.868 -0.010 0.000 1.109 168 T HN 0.062 nan 8.240 nan 0.000 0.514 169 K N 0.219 120.613 120.400 -0.009 0.000 2.491 169 K HA 0.305 4.593 4.320 -0.054 0.000 0.279 169 K C 1.373 177.949 176.600 -0.040 0.000 1.026 169 K CA 1.303 57.572 56.287 -0.030 0.000 1.070 169 K CB -0.697 31.787 32.500 -0.026 0.000 0.887 169 K HN 1.094 nan 8.250 nan 0.000 0.481 170 G N 3.422 112.191 108.800 -0.053 0.000 2.254 170 G HA2 -0.242 3.686 3.960 -0.054 0.000 0.225 170 G HA3 -0.242 3.686 3.960 -0.054 0.000 0.225 170 G C -0.294 174.580 174.900 -0.044 0.000 1.003 170 G CA -0.125 44.947 45.100 -0.047 0.000 0.622 170 G HN 0.598 nan 8.290 nan 0.000 0.507 171 K N 1.477 121.851 120.400 -0.044 0.000 2.326 171 K HA 0.519 4.807 4.320 -0.054 0.000 0.275 171 K C 0.396 176.962 176.600 -0.058 0.000 1.018 171 K CA 0.740 56.998 56.287 -0.048 0.000 0.962 171 K CB 1.144 33.613 32.500 -0.051 0.000 0.953 171 K HN 0.603 nan 8.250 nan 0.000 0.475 172 S N -0.068 115.599 115.700 -0.056 0.000 2.618 172 S HA 0.839 5.277 4.470 -0.054 0.000 0.277 172 S C -1.336 173.228 174.600 -0.060 0.000 1.138 172 S CA -1.037 57.125 58.200 -0.063 0.000 0.844 172 S CB 2.195 65.364 63.200 -0.051 0.000 1.127 172 S HN 0.679 nan 8.310 nan 0.000 0.474 173 A N 0.864 123.646 122.820 -0.064 0.000 2.574 173 A HA 0.671 4.959 4.320 -0.054 0.000 0.297 173 A C -1.542 176.045 177.584 0.004 0.000 1.062 173 A CA -0.824 51.191 52.037 -0.037 0.000 0.686 173 A CB 0.997 19.963 19.000 -0.056 0.000 1.285 173 A HN 0.777 nan 8.150 nan 0.000 0.403 174 D N 0.604 121.021 120.400 0.029 0.000 2.424 174 D HA 0.348 4.956 4.640 -0.054 0.000 0.244 174 D C -1.194 175.198 176.300 0.153 0.000 1.134 174 D CA 1.259 55.291 54.000 0.053 0.000 0.881 174 D CB 0.670 41.486 40.800 0.026 0.000 1.191 174 D HN 0.322 nan 8.370 nan 0.000 0.445 175 F N 2.065 121.963 119.950 -0.087 0.000 2.971 175 F HA 0.096 4.598 4.527 -0.042 0.000 0.373 175 F C -0.131 175.621 175.800 -0.079 0.000 1.288 175 F CA -0.616 57.330 58.000 -0.090 0.000 1.204 175 F CB 0.503 39.414 39.000 -0.149 0.000 1.852 175 F HN 0.099 nan 8.300 nan 0.000 0.624 176 T N -0.862 113.583 114.554 -0.182 0.000 2.927 176 T HA 0.375 4.693 4.350 -0.054 0.000 0.281 176 T C 0.387 174.963 174.700 -0.207 0.000 0.998 176 T CA -0.271 61.730 62.100 -0.164 0.000 1.019 176 T CB 1.278 70.097 68.868 -0.081 0.000 1.061 176 T HN 0.493 nan 8.240 nan 0.000 0.518 177 N N -1.279 117.351 118.700 -0.118 0.000 2.725 177 N HA -0.182 4.525 4.740 -0.054 0.000 0.249 177 N C -0.997 174.463 175.510 -0.084 0.000 1.103 177 N CA 0.547 53.548 53.050 -0.082 0.000 0.707 177 N CB -1.802 36.641 38.487 -0.073 0.000 1.043 177 N HN 0.639 nan 8.380 nan 0.000 0.553 178 F N 1.409 121.221 119.950 -0.231 0.000 2.404 178 F HA 0.382 4.882 4.527 -0.045 0.000 0.345 178 F C 0.165 176.017 175.800 0.087 0.000 1.110 178 F CA -1.017 56.897 58.000 -0.143 0.000 1.130 178 F CB 0.868 39.740 39.000 -0.213 0.000 1.129 178 F HN -0.048 nan 8.300 nan 0.000 0.500 179 D N 8.320 128.267 120.400 -0.756 0.000 2.427 179 D HA 0.284 4.892 4.640 -0.054 0.000 0.226 179 D C -1.778 174.191 176.300 -0.551 0.000 1.076 179 D CA -2.425 51.327 54.000 -0.412 0.000 0.849 179 D CB 1.709 42.356 40.800 -0.255 0.000 1.052 179 D HN 0.297 nan 8.370 nan 0.000 0.515 180 P HA -0.076 nan 4.420 nan 0.000 0.230 180 P C 1.043 178.398 177.300 0.091 0.000 1.158 180 P CA 0.345 63.507 63.100 0.103 0.000 0.769 180 P CB 0.466 32.218 31.700 0.087 0.000 0.807 181 R N -0.117 120.436 120.500 0.089 0.000 2.193 181 R HA -0.029 4.278 4.340 -0.054 0.000 0.229 181 R C 2.457 178.778 176.300 0.035 0.000 1.110 181 R CA 1.298 57.459 56.100 0.103 0.000 0.988 181 R CB -0.992 29.351 30.300 0.072 0.000 0.871 181 R HN 0.247 nan 8.270 nan 0.000 0.458 182 G N 0.260 109.049 108.800 -0.018 0.000 2.776 182 G HA2 -0.097 3.831 3.960 -0.054 0.000 0.209 182 G HA3 -0.097 3.831 3.960 -0.054 0.000 0.209 182 G C 1.127 176.071 174.900 0.074 0.000 1.145 182 G CA 0.143 45.248 45.100 0.007 0.000 0.791 182 G HN 0.183 nan 8.290 nan 0.000 0.530 183 L N -0.050 121.227 121.223 0.091 0.000 2.640 183 L HA 0.387 4.695 4.340 -0.054 0.000 0.230 183 L C 0.519 177.430 176.870 0.068 0.000 1.123 183 L CA -0.240 54.664 54.840 0.108 0.000 0.900 183 L CB 0.132 42.242 42.059 0.086 0.000 1.146 183 L HN 0.038 nan 8.230 nan 0.000 0.484 184 L N 2.064 123.318 121.223 0.053 0.000 2.371 184 L HA 0.327 4.635 4.340 -0.054 0.000 0.272 184 L C -1.779 175.103 176.870 0.020 0.000 1.124 184 L CA -1.685 53.172 54.840 0.028 0.000 0.816 184 L CB 0.518 42.583 42.059 0.009 0.000 1.129 184 L HN -0.120 nan 8.230 nan 0.000 0.448 185 P HA 0.074 nan 4.420 nan 0.000 0.279 185 P C 0.154 177.447 177.300 -0.012 0.000 1.282 185 P CA -0.490 62.614 63.100 0.006 0.000 0.788 185 P CB 1.089 32.792 31.700 0.005 0.000 1.139 186 E N -0.096 120.094 120.200 -0.016 0.000 2.047 186 E HA -0.083 4.234 4.350 -0.054 0.000 0.191 186 E C 0.527 177.102 176.600 -0.042 0.000 0.987 186 E CA 0.721 57.105 56.400 -0.026 0.000 0.799 186 E CB -0.041 29.643 29.700 -0.025 0.000 0.752 186 E HN 0.372 nan 8.360 nan 0.000 0.449 187 S N -0.449 115.217 115.700 -0.057 0.000 2.541 187 S HA 0.283 4.720 4.470 -0.054 0.000 0.283 187 S C 0.408 174.966 174.600 -0.069 0.000 1.196 187 S CA -0.678 57.475 58.200 -0.078 0.000 1.062 187 S CB 1.069 64.194 63.200 -0.126 0.000 1.009 187 S HN 0.303 nan 8.310 nan 0.000 0.502 188 L N 2.740 123.932 121.223 -0.051 0.000 2.741 188 L HA 0.308 4.616 4.340 -0.054 0.000 0.237 188 L C -0.185 176.725 176.870 0.066 0.000 1.178 188 L CA -0.247 54.590 54.840 -0.005 0.000 0.973 188 L CB -0.065 41.990 42.059 -0.007 0.000 1.255 188 L HN 0.542 nan 8.230 nan 0.000 0.498 189 D N 1.160 121.518 120.400 -0.070 0.000 2.455 189 D HA 0.216 4.823 4.640 -0.054 0.000 0.241 189 D C -0.415 175.843 176.300 -0.070 0.000 1.138 189 D CA 0.693 54.597 54.000 -0.160 0.000 0.877 189 D CB 0.699 41.159 40.800 -0.567 0.000 1.187 189 D HN 0.126 nan 8.370 nan 0.000 0.451 190 Y N -1.137 119.162 120.300 -0.002 0.000 2.655 190 Y HA 0.654 5.172 4.550 -0.053 0.000 0.336 190 Y C -1.390 174.544 175.900 0.056 0.000 1.154 190 Y CA -1.424 56.679 58.100 0.006 0.000 1.055 190 Y CB 1.132 39.612 38.460 0.032 0.000 1.295 190 Y HN 0.222 nan 8.280 nan 0.000 0.465 191 W N 0.662 122.215 121.300 0.421 0.000 2.706 191 W HA 0.643 5.270 4.660 -0.055 0.000 0.346 191 W C -0.838 175.915 176.519 0.389 0.000 1.071 191 W CA -0.750 56.761 57.345 0.276 0.000 1.206 191 W CB 2.327 31.926 29.460 0.233 0.000 1.413 191 W HN 0.725 nan 8.180 nan 0.000 0.542 192 T N 2.257 117.148 114.554 0.562 0.000 2.923 192 T HA 0.650 4.968 4.350 -0.054 0.000 0.311 192 T C -1.779 173.165 174.700 0.407 0.000 1.183 192 T CA -0.224 62.130 62.100 0.422 0.000 1.020 192 T CB 1.369 70.445 68.868 0.346 0.000 1.165 192 T HN 0.341 nan 8.240 nan 0.000 0.482 193 Y N 1.694 122.120 120.300 0.209 0.000 2.641 193 Y HA 0.752 5.269 4.550 -0.055 0.000 0.333 193 Y C -3.290 172.730 175.900 0.200 0.000 1.174 193 Y CA -2.397 55.804 58.100 0.168 0.000 1.057 193 Y CB 0.700 39.242 38.460 0.137 0.000 1.322 193 Y HN 0.404 nan 8.280 nan 0.000 0.457 194 P HA 0.475 nan 4.420 nan 0.000 0.287 194 P C -0.473 176.897 177.300 0.117 0.000 1.294 194 P CA 0.415 63.542 63.100 0.045 0.000 0.776 194 P CB 1.793 33.555 31.700 0.103 0.000 0.889 195 G N 2.085 110.943 108.800 0.097 0.000 3.214 195 G HA2 0.687 4.614 3.960 -0.054 0.000 0.188 195 G HA3 0.687 4.614 3.960 -0.054 0.000 0.188 195 G C -0.813 174.256 174.900 0.282 0.000 1.126 195 G CA -0.387 44.887 45.100 0.289 0.000 0.796 195 G HN 0.625 nan 8.290 nan 0.000 0.631 196 S N -1.567 114.372 115.700 0.398 0.000 2.794 196 S HA 0.688 5.125 4.470 -0.054 0.000 0.299 196 S C -0.643 174.188 174.600 0.386 0.000 1.179 196 S CA -0.816 57.553 58.200 0.282 0.000 0.838 196 S CB 0.823 64.130 63.200 0.178 0.000 1.206 196 S HN 0.616 nan 8.310 nan 0.000 0.523 197 L N 1.588 122.938 121.223 0.211 0.000 2.439 197 L HA 0.303 4.611 4.340 -0.054 0.000 0.269 197 L C 1.661 178.660 176.870 0.215 0.000 1.179 197 L CA -0.097 54.871 54.840 0.215 0.000 0.828 197 L CB 0.529 42.630 42.059 0.071 0.000 1.106 197 L HN 1.091 nan 8.230 nan 0.000 0.467 198 T N -3.309 111.421 114.554 0.293 0.000 3.107 198 T HA 0.044 4.362 4.350 -0.054 0.000 0.249 198 T C 0.623 175.432 174.700 0.180 0.000 1.096 198 T CA 0.132 62.383 62.100 0.252 0.000 1.012 198 T CB -0.328 68.707 68.868 0.279 0.000 0.977 198 T HN 0.746 nan 8.240 nan 0.000 0.527 199 T N -0.990 113.516 114.554 -0.079 0.000 2.907 199 T HA 0.625 4.943 4.350 -0.054 0.000 0.292 199 T C -3.376 170.732 174.700 -0.985 0.000 1.043 199 T CA -2.496 59.215 62.100 -0.649 0.000 1.003 199 T CB 1.871 70.484 68.868 -0.426 0.000 1.084 199 T HN -0.239 nan 8.240 nan 0.000 0.483 200 P HA 0.099 nan 4.420 nan 0.000 0.266 200 P C -1.531 175.137 177.300 -1.053 0.000 1.186 200 P CA -0.980 61.059 63.100 -1.768 0.000 0.767 200 P CB 0.120 30.176 31.700 -2.740 0.000 0.820 201 P HA 0.002 nan 4.420 nan 0.000 0.242 201 P C 0.198 177.222 177.300 -0.460 0.000 1.197 201 P CA 0.458 63.114 63.100 -0.739 0.000 0.765 201 P CB -0.126 31.430 31.700 -0.240 0.000 0.936 202 L N -2.856 118.127 121.223 -0.400 0.000 3.843 202 L HA -0.205 4.103 4.340 -0.054 0.000 0.411 202 L C 0.377 177.217 176.870 -0.050 0.000 1.205 202 L CA 0.033 54.769 54.840 -0.175 0.000 0.945 202 L CB -2.368 39.608 42.059 -0.139 0.000 1.929 202 L HN 0.069 nan 8.230 nan 0.000 0.934 203 L N 0.652 121.844 121.223 -0.052 0.000 2.490 203 L HA 0.033 4.341 4.340 -0.054 0.000 0.274 203 L C 1.182 178.063 176.870 0.018 0.000 1.201 203 L CA 0.392 55.221 54.840 -0.018 0.000 0.869 203 L CB 0.168 42.202 42.059 -0.043 0.000 1.123 203 L HN 0.164 nan 8.230 nan 0.000 0.484 204 E N 2.619 122.835 120.200 0.025 0.000 1.964 204 E HA 0.146 4.463 4.350 -0.054 0.000 0.264 204 E C -0.267 176.346 176.600 0.023 0.000 1.120 204 E CA -0.256 56.173 56.400 0.049 0.000 1.061 204 E CB 0.185 29.920 29.700 0.058 0.000 1.190 204 E HN 0.625 nan 8.360 nan 0.000 0.459 205 C N 1.102 120.407 119.300 0.008 0.000 3.512 205 C HA 0.218 4.646 4.460 -0.054 0.000 0.276 205 C C 0.493 175.473 174.990 -0.017 0.000 1.592 205 C CA -0.533 58.474 59.018 -0.019 0.000 1.803 205 C CB -0.337 27.361 27.740 -0.070 0.000 2.996 205 C HN 0.292 nan 8.230 nan 0.000 0.590 206 V N 1.506 121.407 119.914 -0.022 0.000 2.483 206 V HA 0.436 4.523 4.120 -0.054 0.000 0.295 206 V C 0.133 176.130 176.094 -0.162 0.000 1.035 206 V CA 0.296 62.514 62.300 -0.136 0.000 0.896 206 V CB 1.694 33.349 31.823 -0.280 0.000 0.986 206 V HN 0.329 nan 8.190 nan 0.000 0.447 207 T N 4.480 118.887 114.554 -0.246 0.000 2.781 207 T HA 0.320 4.638 4.350 -0.054 0.000 0.305 207 T C -0.590 173.895 174.700 -0.359 0.000 1.001 207 T CA -0.069 61.893 62.100 -0.230 0.000 0.950 207 T CB 0.082 68.822 68.868 -0.214 0.000 0.955 207 T HN 0.570 nan 8.240 nan 0.000 0.471 208 W N 3.726 124.798 121.300 -0.380 0.000 2.315 208 W HA 0.571 5.196 4.660 -0.058 0.000 0.316 208 W C 0.015 176.392 176.519 -0.237 0.000 1.211 208 W CA -0.719 56.406 57.345 -0.366 0.000 1.201 208 W CB 0.579 29.682 29.460 -0.596 0.000 1.184 208 W HN 0.448 nan 8.180 nan 0.000 0.544 209 I N 4.644 125.250 120.570 0.061 0.000 2.493 209 I HA 0.178 4.316 4.170 -0.054 0.000 0.279 209 I C -0.843 175.348 176.117 0.124 0.000 1.045 209 I CA -0.842 60.472 61.300 0.022 0.000 1.106 209 I CB 0.884 38.725 38.000 -0.265 0.000 1.216 209 I HN -0.088 nan 8.210 nan 0.000 0.459 210 V N 6.854 126.921 119.914 0.254 0.000 2.350 210 V HA 0.357 4.445 4.120 -0.054 0.000 0.276 210 V C 0.415 176.698 176.094 0.315 0.000 1.028 210 V CA -0.594 61.830 62.300 0.206 0.000 0.860 210 V CB 1.472 33.404 31.823 0.183 0.000 0.990 210 V HN 0.487 nan 8.190 nan 0.000 0.453 211 L N 4.483 125.790 121.223 0.141 0.000 2.416 211 L HA 0.254 4.562 4.340 -0.054 0.000 0.272 211 L C 1.696 178.663 176.870 0.161 0.000 1.161 211 L CA -0.023 54.885 54.840 0.112 0.000 0.845 211 L CB 0.457 42.534 42.059 0.030 0.000 1.119 211 L HN 0.716 nan 8.230 nan 0.000 0.464 212 K N 2.463 122.804 120.400 -0.099 0.000 2.057 212 K HA -0.088 4.200 4.320 -0.054 0.000 0.206 212 K C 0.682 177.288 176.600 0.010 0.000 1.050 212 K CA 0.963 57.107 56.287 -0.238 0.000 0.935 212 K CB 0.241 32.244 32.500 -0.829 0.000 0.715 212 K HN 0.638 nan 8.250 nan 0.000 0.439 213 E N 1.726 121.899 120.200 -0.045 0.000 2.229 213 E HA 0.176 4.494 4.350 -0.054 0.000 0.283 213 E C -2.452 174.184 176.600 0.060 0.000 1.030 213 E CA -2.577 53.821 56.400 -0.002 0.000 0.836 213 E CB 1.205 30.875 29.700 -0.051 0.000 1.068 213 E HN 0.103 nan 8.360 nan 0.000 0.401 214 P HA 0.265 nan 4.420 nan 0.000 0.281 214 P C -0.731 176.616 177.300 0.079 0.000 1.264 214 P CA -0.462 62.682 63.100 0.074 0.000 0.824 214 P CB 0.708 32.426 31.700 0.029 0.000 1.092 215 I N -2.604 118.023 120.570 0.094 0.000 2.607 215 I HA 0.618 4.755 4.170 -0.054 0.000 0.305 215 I C -0.350 175.827 176.117 0.100 0.000 0.995 215 I CA -0.528 60.826 61.300 0.089 0.000 1.148 215 I CB 1.878 39.937 38.000 0.098 0.000 1.323 215 I HN 0.018 nan 8.210 nan 0.000 0.461 216 S N 3.683 119.430 115.700 0.078 0.000 2.541 216 S HA 0.713 5.151 4.470 -0.054 0.000 0.283 216 S C -0.276 174.351 174.600 0.046 0.000 1.196 216 S CA -0.626 57.613 58.200 0.066 0.000 1.062 216 S CB 1.651 64.881 63.200 0.051 0.000 1.009 216 S HN 0.638 nan 8.310 nan 0.000 0.502 217 V N 0.793 120.719 119.914 0.020 0.000 3.040 217 V HA 0.873 4.961 4.120 -0.054 0.000 0.312 217 V C 0.021 176.086 176.094 -0.048 0.000 1.115 217 V CA -1.123 61.161 62.300 -0.028 0.000 0.998 217 V CB 1.553 33.321 31.823 -0.092 0.000 1.042 217 V HN 0.843 nan 8.190 nan 0.000 0.433 218 S N 0.992 116.653 115.700 -0.066 0.000 2.645 218 S HA 0.332 4.770 4.470 -0.054 0.000 0.266 218 S C 1.298 175.843 174.600 -0.092 0.000 1.258 218 S CA 0.396 58.559 58.200 -0.060 0.000 0.990 218 S CB 1.263 64.435 63.200 -0.047 0.000 0.967 218 S HN 1.264 nan 8.310 nan 0.000 0.556 219 S N 0.436 116.096 115.700 -0.066 0.000 2.382 219 S HA -0.141 4.297 4.470 -0.054 0.000 0.228 219 S C 1.629 176.174 174.600 -0.092 0.000 1.027 219 S CA 1.728 59.887 58.200 -0.069 0.000 0.991 219 S CB -0.817 62.360 63.200 -0.039 0.000 0.823 219 S HN 0.787 nan 8.310 nan 0.000 0.469 220 E N 1.078 121.229 120.200 -0.081 0.000 2.077 220 E HA -0.120 4.198 4.350 -0.054 0.000 0.193 220 E C 2.366 178.888 176.600 -0.130 0.000 0.989 220 E CA 1.275 57.625 56.400 -0.083 0.000 0.800 220 E CB -0.223 29.443 29.700 -0.058 0.000 0.746 220 E HN 0.607 nan 8.360 nan 0.000 0.452 221 Q N -0.028 119.673 119.800 -0.164 0.000 2.084 221 Q HA -0.121 4.186 4.340 -0.054 0.000 0.202 221 Q C 2.266 177.978 176.000 -0.478 0.000 0.978 221 Q CA 1.537 57.188 55.803 -0.254 0.000 0.844 221 Q CB -0.072 28.527 28.738 -0.233 0.000 0.898 221 Q HN 0.187 nan 8.270 nan 0.000 0.426 222 V N 1.173 120.799 119.914 -0.481 0.000 2.427 222 V HA -0.235 3.853 4.120 -0.054 0.000 0.248 222 V C 2.207 178.082 176.094 -0.365 0.000 1.051 222 V CA 1.307 63.236 62.300 -0.619 0.000 1.048 222 V CB -0.538 31.083 31.823 -0.337 0.000 0.666 222 V HN 0.342 nan 8.190 nan 0.000 0.456 223 L N -0.255 120.848 121.223 -0.200 0.000 2.042 223 L HA -0.233 4.075 4.340 -0.054 0.000 0.210 223 L C 2.630 179.454 176.870 -0.077 0.000 1.076 223 L CA 1.804 56.588 54.840 -0.094 0.000 0.749 223 L CB -0.552 41.469 42.059 -0.064 0.000 0.893 223 L HN 0.314 nan 8.230 nan 0.000 0.432 224 K N -0.931 119.406 120.400 -0.105 0.000 2.209 224 K HA -0.159 4.128 4.320 -0.054 0.000 0.204 224 K C 2.019 178.603 176.600 -0.027 0.000 1.048 224 K CA 1.049 57.297 56.287 -0.065 0.000 0.940 224 K CB -0.152 32.304 32.500 -0.075 0.000 0.729 224 K HN 0.099 nan 8.250 nan 0.000 0.451 225 F N 1.591 121.297 119.950 -0.408 0.000 2.134 225 F HA -0.102 4.401 4.527 -0.040 0.000 0.299 225 F C 1.958 177.545 175.800 -0.355 0.000 1.097 225 F CA 1.165 58.739 58.000 -0.711 0.000 1.264 225 F CB -0.489 37.705 39.000 -1.344 0.000 1.001 225 F HN -0.075 nan 8.300 nan 0.000 0.479 226 R N 0.166 120.706 120.500 0.066 0.000 2.339 226 R HA -0.063 4.245 4.340 -0.054 0.000 0.199 226 R C 1.431 177.807 176.300 0.126 0.000 1.018 226 R CA 0.475 56.712 56.100 0.230 0.000 1.036 226 R CB -0.217 30.196 30.300 0.188 0.000 0.899 226 R HN 0.277 nan 8.270 nan 0.000 0.473 227 K N 0.234 120.667 120.400 0.054 0.000 2.374 227 K HA 0.158 4.445 4.320 -0.054 0.000 0.196 227 K C 0.351 176.954 176.600 0.005 0.000 1.023 227 K CA 0.025 56.323 56.287 0.019 0.000 1.103 227 K CB 0.430 32.923 32.500 -0.013 0.000 0.848 227 K HN 0.084 nan 8.250 nan 0.000 0.528 228 L N 1.006 122.245 121.223 0.026 0.000 2.475 228 L HA 0.108 4.416 4.340 -0.054 0.000 0.253 228 L C 0.014 176.873 176.870 -0.019 0.000 1.198 228 L CA -0.211 54.634 54.840 0.009 0.000 0.814 228 L CB 0.459 42.562 42.059 0.074 0.000 1.134 228 L HN 0.099 nan 8.230 nan 0.000 0.478 229 N N -0.859 117.824 118.700 -0.029 0.000 2.238 229 N HA 0.282 4.990 4.740 -0.054 0.000 0.302 229 N C -0.135 175.380 175.510 0.009 0.000 1.072 229 N CA -0.716 52.317 53.050 -0.028 0.000 0.792 229 N CB 1.835 40.333 38.487 0.018 0.000 1.425 229 N HN 0.337 nan 8.380 nan 0.000 0.478 230 F N 0.669 120.643 119.950 0.040 0.000 2.234 230 F HA -0.016 4.455 4.527 -0.092 0.000 0.296 230 F C 1.626 177.415 175.800 -0.019 0.000 1.089 230 F CA 0.369 58.376 58.000 0.012 0.000 1.343 230 F CB -0.265 38.751 39.000 0.028 0.000 1.040 230 F HN 0.511 nan 8.300 nan 0.000 0.498 231 N N 0.650 119.467 118.700 0.195 0.000 2.424 231 N HA 0.176 4.884 4.740 -0.054 0.000 0.257 231 N C 0.453 175.990 175.510 0.044 0.000 1.250 231 N CA 0.314 53.417 53.050 0.089 0.000 0.946 231 N CB 0.744 39.276 38.487 0.074 0.000 1.175 231 N HN 0.103 nan 8.380 nan 0.000 0.477 232 G N -0.781 108.030 108.800 0.018 0.000 2.528 232 G HA2 0.132 4.060 3.960 -0.054 0.000 0.289 232 G HA3 0.132 4.060 3.960 -0.054 0.000 0.289 232 G C -0.441 174.460 174.900 0.003 0.000 1.192 232 G CA -0.594 44.507 45.100 0.002 0.000 0.921 232 G HN 0.759 nan 8.290 nan 0.000 0.512 233 E N -0.689 119.509 120.200 -0.005 0.000 2.452 233 E HA 0.322 4.640 4.350 -0.054 0.000 0.261 233 E C 1.384 177.982 176.600 -0.003 0.000 0.987 233 E CA 0.982 57.379 56.400 -0.005 0.000 0.926 233 E CB 0.108 29.802 29.700 -0.010 0.000 0.934 233 E HN 1.028 nan 8.360 nan 0.000 0.452 234 G N 3.506 112.306 108.800 -0.000 0.000 2.225 234 G HA2 -0.292 3.636 3.960 -0.054 0.000 0.254 234 G HA3 -0.292 3.636 3.960 -0.054 0.000 0.254 234 G C 0.063 174.965 174.900 0.003 0.000 0.988 234 G CA 0.443 45.543 45.100 0.000 0.000 0.625 234 G HN 0.600 nan 8.290 nan 0.000 0.527 235 E N 1.033 121.237 120.200 0.007 0.000 2.280 235 E HA 0.488 4.805 4.350 -0.054 0.000 0.264 235 E C -2.361 174.250 176.600 0.018 0.000 1.064 235 E CA -1.978 54.428 56.400 0.011 0.000 0.900 235 E CB 0.775 30.482 29.700 0.012 0.000 1.123 235 E HN 0.116 nan 8.360 nan 0.000 0.418 236 P HA -0.052 nan 4.420 nan 0.000 0.266 236 P C -0.896 176.429 177.300 0.041 0.000 1.195 236 P CA 0.253 63.369 63.100 0.028 0.000 0.768 236 P CB 0.400 32.116 31.700 0.028 0.000 0.838 237 E N 2.633 122.858 120.200 0.042 0.000 2.257 237 E HA 0.027 4.344 4.350 -0.054 0.000 0.278 237 E C -0.607 176.038 176.600 0.076 0.000 1.049 237 E CA -0.085 56.346 56.400 0.052 0.000 0.876 237 E CB 0.257 29.980 29.700 0.038 0.000 1.035 237 E HN 0.364 nan 8.360 nan 0.000 0.419 238 E N 5.003 125.269 120.200 0.110 0.000 2.141 238 E HA 0.217 4.535 4.350 -0.054 0.000 0.259 238 E C -0.549 176.134 176.600 0.138 0.000 0.883 238 E CA -0.482 56.023 56.400 0.175 0.000 0.744 238 E CB 1.274 31.145 29.700 0.285 0.000 1.150 238 E HN 0.484 nan 8.360 nan 0.000 0.420 239 L N 3.376 124.648 121.223 0.082 0.000 2.513 239 L HA 0.097 4.405 4.340 -0.054 0.000 0.272 239 L C 0.673 177.406 176.870 -0.228 0.000 1.187 239 L CA 0.217 55.051 54.840 -0.011 0.000 0.895 239 L CB 0.245 42.330 42.059 0.043 0.000 1.147 239 L HN 0.549 nan 8.230 nan 0.000 0.483 240 M N 6.508 125.825 119.600 -0.471 0.000 2.685 240 M HA 0.278 4.726 4.480 -0.054 0.000 0.316 240 M C -0.734 175.299 176.300 -0.445 0.000 1.523 240 M CA -0.242 54.369 55.300 -1.147 0.000 1.472 240 M CB -0.176 31.981 32.600 -0.737 0.000 1.525 240 M HN 0.448 nan 8.290 nan 0.000 0.471 241 V N 1.012 120.710 119.914 -0.360 0.000 3.078 241 V HA 0.564 4.652 4.120 -0.054 0.000 0.311 241 V C -0.314 175.739 176.094 -0.069 0.000 1.138 241 V CA -0.967 61.282 62.300 -0.084 0.000 1.007 241 V CB 1.911 33.814 31.823 0.133 0.000 1.045 241 V HN 0.736 nan 8.190 nan 0.000 0.432 242 D N 2.312 122.707 120.400 -0.008 0.000 2.689 242 D HA -0.152 4.456 4.640 -0.054 0.000 0.237 242 D C 0.209 176.294 176.300 -0.359 0.000 1.148 242 D CA 1.350 55.376 54.000 0.043 0.000 0.656 242 D CB -0.880 39.945 40.800 0.041 0.000 1.050 242 D HN 1.053 nan 8.370 nan 0.000 0.426 243 N N 0.438 118.863 118.700 -0.458 0.000 3.052 243 N HA 0.073 4.781 4.740 -0.054 0.000 0.302 243 N C -0.046 175.139 175.510 -0.542 0.000 1.332 243 N CA -0.533 51.896 53.050 -1.035 0.000 1.129 243 N CB -0.426 37.641 38.487 -0.701 0.000 1.436 243 N HN 0.456 nan 8.380 nan 0.000 0.536 244 W N -0.573 120.563 121.300 -0.274 0.000 2.864 244 W HA 0.551 5.178 4.660 -0.054 0.000 0.343 244 W C -0.599 176.053 176.519 0.223 0.000 1.109 244 W CA -1.060 56.345 57.345 0.099 0.000 1.192 244 W CB 0.841 30.356 29.460 0.091 0.000 1.426 244 W HN -0.137 nan 8.180 nan 0.000 0.529 245 R N 2.593 123.362 120.500 0.449 0.000 2.407 245 R HA 0.470 4.778 4.340 -0.054 0.000 0.303 245 R C -2.352 174.121 176.300 0.289 0.000 0.981 245 R CA -1.522 54.715 56.100 0.229 0.000 0.905 245 R CB 1.473 31.909 30.300 0.228 0.000 1.099 245 R HN 0.093 nan 8.270 nan 0.000 0.459 246 P HA 0.046 nan 4.420 nan 0.000 0.272 246 P C -1.130 176.213 177.300 0.072 0.000 1.230 246 P CA -0.140 63.086 63.100 0.210 0.000 0.788 246 P CB 0.762 32.508 31.700 0.078 0.000 0.949 247 A N 2.401 125.246 122.820 0.042 0.000 2.511 247 A HA 0.135 4.423 4.320 -0.054 0.000 0.242 247 A C 0.186 177.743 177.584 -0.046 0.000 1.069 247 A CA 0.219 52.232 52.037 -0.041 0.000 0.763 247 A CB -0.351 18.616 19.000 -0.054 0.000 1.001 247 A HN 0.403 nan 8.150 nan 0.000 0.498 248 Q N 0.982 120.743 119.800 -0.065 0.000 2.215 248 Q HA 0.460 4.768 4.340 -0.054 0.000 0.256 248 Q C -2.504 173.464 176.000 -0.055 0.000 0.972 248 Q CA -2.171 53.604 55.803 -0.045 0.000 0.889 248 Q CB 0.306 29.032 28.738 -0.020 0.000 1.281 248 Q HN 0.463 nan 8.270 nan 0.000 0.456 249 P HA -0.018 nan 4.420 nan 0.000 0.264 249 P C 0.579 177.855 177.300 -0.041 0.000 1.193 249 P CA -0.107 62.969 63.100 -0.041 0.000 0.763 249 P CB 0.482 32.165 31.700 -0.028 0.000 0.810 250 L N 4.219 125.406 121.223 -0.060 0.000 2.131 250 L HA -0.158 4.149 4.340 -0.054 0.000 0.210 250 L C 1.084 177.943 176.870 -0.017 0.000 1.092 250 L CA 1.670 56.471 54.840 -0.066 0.000 0.759 250 L CB -0.789 41.215 42.059 -0.093 0.000 0.903 250 L HN 0.443 nan 8.230 nan 0.000 0.435 251 K N -1.240 119.153 120.400 -0.012 0.000 1.882 251 K HA -0.353 3.935 4.320 -0.054 0.000 0.199 251 K C 0.310 176.916 176.600 0.010 0.000 1.562 251 K CA 1.682 57.971 56.287 0.003 0.000 0.515 251 K CB -1.294 31.215 32.500 0.016 0.000 0.682 251 K HN 0.257 nan 8.250 nan 0.000 0.843 252 N N 2.100 120.814 118.700 0.023 0.000 3.303 252 N HA 0.115 4.822 4.740 -0.054 0.000 0.304 252 N C -0.996 174.539 175.510 0.042 0.000 1.302 252 N CA 0.127 53.193 53.050 0.027 0.000 1.213 252 N CB 0.223 38.726 38.487 0.027 0.000 1.481 252 N HN 0.149 nan 8.380 nan 0.000 0.546 253 R N 0.340 120.865 120.500 0.041 0.000 2.725 253 R HA 0.341 4.649 4.340 -0.054 0.000 0.277 253 R C -1.026 175.302 176.300 0.047 0.000 0.987 253 R CA -0.766 55.374 56.100 0.067 0.000 0.901 253 R CB 2.179 32.543 30.300 0.107 0.000 1.207 253 R HN 0.240 nan 8.270 nan 0.000 0.463 254 Q N 2.810 122.652 119.800 0.070 0.000 2.337 254 Q HA 0.453 4.761 4.340 -0.054 0.000 0.266 254 Q C -1.076 174.980 176.000 0.093 0.000 1.023 254 Q CA -0.649 55.187 55.803 0.055 0.000 0.829 254 Q CB 1.591 30.358 28.738 0.048 0.000 1.306 254 Q HN 0.548 nan 8.270 nan 0.000 0.449 255 I N 3.954 124.562 120.570 0.064 0.000 2.315 255 I HA 0.298 4.436 4.170 -0.054 0.000 0.291 255 I C -0.286 175.906 176.117 0.126 0.000 1.006 255 I CA -0.450 60.919 61.300 0.114 0.000 1.265 255 I CB 1.151 39.156 38.000 0.007 0.000 1.387 255 I HN 0.416 nan 8.210 nan 0.000 0.475 256 K N 5.194 125.695 120.400 0.167 0.000 2.138 256 K HA 0.778 5.066 4.320 -0.054 0.000 0.263 256 K C -0.583 176.085 176.600 0.113 0.000 0.965 256 K CA -0.636 55.711 56.287 0.101 0.000 0.868 256 K CB 2.127 34.665 32.500 0.063 0.000 1.083 256 K HN 0.663 nan 8.250 nan 0.000 0.443 257 A N 0.757 123.550 122.820 -0.045 0.000 2.350 257 A HA 0.293 4.580 4.320 -0.054 0.000 0.324 257 A C 0.561 177.915 177.584 -0.383 0.000 1.118 257 A CA -0.711 51.128 52.037 -0.330 0.000 0.783 257 A CB 1.035 19.643 19.000 -0.653 0.000 1.236 257 A HN 0.764 nan 8.150 nan 0.000 0.457 258 S N 0.500 115.880 115.700 -0.534 0.000 2.603 258 S HA 0.377 4.814 4.470 -0.054 0.000 0.220 258 S C 0.138 174.800 174.600 0.104 0.000 0.967 258 S CA 0.375 58.364 58.200 -0.352 0.000 0.920 258 S CB -0.968 61.724 63.200 -0.846 0.000 0.773 258 S HN 1.204 nan 8.310 nan 0.000 0.529 259 F N 0.000 119.960 119.950 0.017 0.000 2.286 259 F HA 0.000 4.494 4.527 -0.054 0.000 0.279 259 F CA 0.000 57.930 58.000 -0.116 0.000 1.383 259 F CB 0.000 38.866 39.000 -0.224 0.000 1.145 259 F HN 0.000 nan 8.300 nan 0.000 0.574