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 1q6j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEMEKEFEQI DKSGSWAAIY QDIRHEASDF PCRVAKLPKN KNRNRYRDVS DATA SEQUENCE PFDHSRIKLH QEDNDYINAS LIKMEEAQRS YILTQGPLPN TCGHFWEMVW DATA SEQUENCE EQKSRGVVML NRVMEKGSLK CAQYWPQKEE KEMIFEDTNL KLTLISEDIK DATA SEQUENCE SYYTVRQLEL ENLTTQETRE ILHFHYTTWP DFGVPESPAS FLNFLFKVRE DATA SEQUENCE SGSLSPEHGP VVVHCSAGIG RSGTFCLADT CLLLMDKRKD PSSVDIKKVL DATA SEQUENCE LEMRKFRMGL IQTADQLRFS YLAVIEGAKF IMGDSXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXKL EF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.357 176.300 0.096 0.000 1.140 1 M CA 0.000 55.371 55.300 0.119 0.000 0.988 1 M CB 0.000 32.654 32.600 0.090 0.000 1.302 2 E N 1.374 121.620 120.200 0.077 0.000 2.012 2 E HA -0.165 4.186 4.350 0.001 0.000 0.197 2 E C 2.031 178.687 176.600 0.094 0.000 1.007 2 E CA 2.125 58.565 56.400 0.066 0.000 0.816 2 E CB -0.310 29.414 29.700 0.040 0.000 0.762 2 E HN 0.824 nan 8.360 nan 0.000 0.451 3 M N 0.679 120.330 119.600 0.085 0.000 2.088 3 M HA -0.264 4.217 4.480 0.001 0.000 0.256 3 M C 2.193 178.614 176.300 0.200 0.000 1.071 3 M CA 1.740 57.129 55.300 0.148 0.000 1.097 3 M CB -0.716 31.918 32.600 0.057 0.000 1.315 3 M HN 0.115 nan 8.290 nan 0.000 0.406 4 E N 0.345 120.625 120.200 0.134 0.000 2.110 4 E HA -0.203 4.147 4.350 0.001 0.000 0.193 4 E C 2.076 178.794 176.600 0.197 0.000 0.988 4 E CA 1.102 57.581 56.400 0.132 0.000 0.804 4 E CB -0.225 29.516 29.700 0.068 0.000 0.745 4 E HN 0.465 nan 8.360 nan 0.000 0.458 5 K N 1.061 121.552 120.400 0.152 0.000 2.097 5 K HA -0.169 4.151 4.320 0.001 0.000 0.205 5 K C 2.055 178.745 176.600 0.150 0.000 1.050 5 K CA 0.969 57.335 56.287 0.132 0.000 0.938 5 K CB 0.127 32.681 32.500 0.090 0.000 0.718 5 K HN 0.052 nan 8.250 nan 0.000 0.442 6 E N -0.255 120.048 120.200 0.171 0.000 2.028 6 E HA -0.188 4.163 4.350 0.001 0.000 0.191 6 E C 1.839 178.561 176.600 0.204 0.000 0.988 6 E CA 1.025 57.515 56.400 0.150 0.000 0.799 6 E CB -0.159 29.636 29.700 0.160 0.000 0.755 6 E HN 0.291 nan 8.360 nan 0.000 0.447 7 F N 2.012 122.091 119.950 0.215 0.000 2.091 7 F HA -0.237 4.290 4.527 0.001 0.000 0.299 7 F C 2.092 178.043 175.800 0.252 0.000 1.103 7 F CA 1.908 60.110 58.000 0.337 0.000 1.228 7 F CB 0.041 39.238 39.000 0.328 0.000 0.984 7 F HN 0.029 nan 8.300 nan 0.000 0.477 8 E N -0.371 120.101 120.200 0.452 0.000 2.085 8 E HA -0.304 4.046 4.350 0.001 0.000 0.194 8 E C 2.235 178.918 176.600 0.139 0.000 0.994 8 E CA 1.329 57.908 56.400 0.298 0.000 0.801 8 E CB -0.364 29.466 29.700 0.216 0.000 0.743 8 E HN 0.563 nan 8.360 nan 0.000 0.453 9 Q N 0.779 120.630 119.800 0.085 0.000 2.050 9 Q HA -0.200 4.141 4.340 0.001 0.000 0.202 9 Q C 2.237 178.195 176.000 -0.071 0.000 0.980 9 Q CA 1.337 57.145 55.803 0.009 0.000 0.840 9 Q CB -0.085 28.649 28.738 -0.006 0.000 0.898 9 Q HN 0.340 nan 8.270 nan 0.000 0.424 10 I N 1.065 121.532 120.570 -0.171 0.000 2.286 10 I HA -0.263 3.908 4.170 0.001 0.000 0.248 10 I C 1.800 177.744 176.117 -0.288 0.000 1.115 10 I CA 1.190 62.244 61.300 -0.411 0.000 1.392 10 I CB -0.295 37.169 38.000 -0.893 0.000 1.065 10 I HN 0.176 nan 8.210 nan 0.000 0.418 11 D N 0.765 121.134 120.400 -0.052 0.000 2.117 11 D HA -0.184 4.457 4.640 0.001 0.000 0.198 11 D C 2.078 178.421 176.300 0.071 0.000 0.982 11 D CA 1.097 55.173 54.000 0.128 0.000 0.828 11 D CB -0.015 40.911 40.800 0.210 0.000 0.967 11 D HN 0.052 nan 8.370 nan 0.000 0.464 12 K N 0.606 121.030 120.400 0.039 0.000 2.001 12 K HA -0.064 4.257 4.320 0.001 0.000 0.208 12 K C 1.812 178.413 176.600 0.001 0.000 1.048 12 K CA 1.765 58.069 56.287 0.029 0.000 0.932 12 K CB -0.565 31.950 32.500 0.026 0.000 0.715 12 K HN 0.092 nan 8.250 nan 0.000 0.437 13 S N -0.772 114.907 115.700 -0.036 0.000 2.603 13 S HA 0.083 4.553 4.470 0.001 0.000 0.229 13 S C 1.258 175.828 174.600 -0.051 0.000 0.972 13 S CA 0.482 58.651 58.200 -0.051 0.000 0.935 13 S CB -0.747 62.403 63.200 -0.084 0.000 0.769 13 S HN 0.574 nan 8.310 nan 0.000 0.536 14 G N 1.648 110.428 108.800 -0.033 0.000 2.305 14 G HA2 -0.291 3.670 3.960 0.001 0.000 0.287 14 G HA3 -0.291 3.670 3.960 0.001 0.000 0.287 14 G C 0.427 175.307 174.900 -0.033 0.000 1.036 14 G CA 0.500 45.601 45.100 0.002 0.000 0.887 14 G HN 1.334 nan 8.290 nan 0.000 0.505 15 S N -2.287 113.325 115.700 -0.146 0.000 2.583 15 S HA 0.248 4.719 4.470 0.001 0.000 0.239 15 S C 1.333 175.790 174.600 -0.238 0.000 0.966 15 S CA 0.237 58.331 58.200 -0.175 0.000 0.973 15 S CB -0.175 62.897 63.200 -0.213 0.000 0.794 15 S HN 0.515 nan 8.310 nan 0.000 0.463 16 W N 1.880 123.157 121.300 -0.039 0.000 2.381 16 W HA 0.076 4.736 4.660 0.001 0.000 0.301 16 W C 2.706 179.251 176.519 0.043 0.000 1.205 16 W CA 0.939 58.266 57.345 -0.030 0.000 1.285 16 W CB -0.380 29.044 29.460 -0.059 0.000 1.133 16 W HN 0.483 nan 8.180 nan 0.000 0.521 17 A N 0.495 123.463 122.820 0.248 0.000 1.883 17 A HA -0.191 4.129 4.320 0.001 0.000 0.217 17 A C 2.039 179.732 177.584 0.181 0.000 1.186 17 A CA 2.690 54.860 52.037 0.223 0.000 0.624 17 A CB -1.399 17.690 19.000 0.149 0.000 0.822 17 A HN 0.225 nan 8.150 nan 0.000 0.444 18 A N -0.369 122.500 122.820 0.081 0.000 1.902 18 A HA -0.068 4.253 4.320 0.001 0.000 0.217 18 A C 2.148 179.750 177.584 0.030 0.000 1.181 18 A CA 1.524 53.580 52.037 0.031 0.000 0.623 18 A CB -0.588 18.397 19.000 -0.024 0.000 0.818 18 A HN 0.508 nan 8.150 nan 0.000 0.443 19 I N -2.031 118.549 120.570 0.017 0.000 2.226 19 I HA -0.249 3.921 4.170 0.001 0.000 0.245 19 I C 2.476 178.668 176.117 0.125 0.000 1.100 19 I CA 1.671 62.977 61.300 0.010 0.000 1.374 19 I CB -0.351 37.593 38.000 -0.095 0.000 1.057 19 I HN 0.541 nan 8.210 nan 0.000 0.413 20 Y N 1.660 122.017 120.300 0.095 0.000 2.200 20 Y HA -0.252 4.298 4.550 0.001 0.000 0.290 20 Y C 2.602 178.567 175.900 0.108 0.000 1.137 20 Y CA 1.480 59.652 58.100 0.119 0.000 1.163 20 Y CB -0.264 38.286 38.460 0.151 0.000 0.988 20 Y HN 0.138 nan 8.280 nan 0.000 0.518 21 Q N 0.085 119.888 119.800 0.005 0.000 2.224 21 Q HA -0.175 4.166 4.340 0.001 0.000 0.203 21 Q C 1.809 177.850 176.000 0.069 0.000 0.970 21 Q CA 1.758 57.558 55.803 -0.006 0.000 0.865 21 Q CB -0.538 28.247 28.738 0.077 0.000 0.922 21 Q HN 0.675 nan 8.270 nan 0.000 0.445 22 D N 0.096 120.507 120.400 0.017 0.000 2.117 22 D HA -0.088 4.553 4.640 0.001 0.000 0.198 22 D C 1.831 178.132 176.300 0.002 0.000 0.982 22 D CA 0.745 54.753 54.000 0.013 0.000 0.828 22 D CB -0.005 40.790 40.800 -0.009 0.000 0.967 22 D HN 0.180 nan 8.370 nan 0.000 0.464 23 I N 0.600 121.151 120.570 -0.031 0.000 2.163 23 I HA -0.238 3.933 4.170 0.001 0.000 0.240 23 I C 2.608 178.667 176.117 -0.096 0.000 1.081 23 I CA 1.373 62.650 61.300 -0.038 0.000 1.353 23 I CB -0.386 37.617 38.000 0.006 0.000 1.054 23 I HN 0.116 nan 8.210 nan 0.000 0.407 24 R N 0.331 120.685 120.500 -0.242 0.000 2.120 24 R HA -0.174 4.167 4.340 0.001 0.000 0.234 24 R C 1.676 177.794 176.300 -0.303 0.000 1.123 24 R CA 1.683 57.597 56.100 -0.311 0.000 0.975 24 R CB -0.950 29.028 30.300 -0.538 0.000 0.866 24 R HN 0.404 nan 8.270 nan 0.000 0.446 25 H N 0.414 119.410 119.070 -0.124 0.000 2.556 25 H HA 0.131 4.687 4.556 0.001 0.000 0.268 25 H C 0.794 176.083 175.328 -0.065 0.000 0.996 25 H CA 0.624 56.622 56.048 -0.083 0.000 1.157 25 H CB 0.371 30.088 29.762 -0.075 0.000 1.355 25 H HN 0.305 nan 8.280 nan 0.000 0.597 26 E N 0.035 120.234 120.200 -0.002 0.000 2.501 26 E HA 0.249 4.599 4.350 0.001 0.000 0.201 26 E C 0.567 177.147 176.600 -0.033 0.000 1.016 26 E CA -0.099 56.293 56.400 -0.013 0.000 0.920 26 E CB 0.523 30.219 29.700 -0.006 0.000 1.023 26 E HN 0.321 nan 8.360 nan 0.000 0.474 27 A N 1.968 124.758 122.820 -0.049 0.000 2.483 27 A HA 0.220 4.541 4.320 0.001 0.000 0.238 27 A C 0.877 178.425 177.584 -0.061 0.000 1.070 27 A CA -0.088 51.932 52.037 -0.029 0.000 0.770 27 A CB 0.230 19.218 19.000 -0.021 0.000 1.008 27 A HN 0.167 nan 8.150 nan 0.000 0.497 28 S N 0.836 116.498 115.700 -0.063 0.000 2.624 28 S HA 0.513 4.984 4.470 0.001 0.000 0.263 28 S C -0.486 173.925 174.600 -0.315 0.000 1.287 28 S CA -0.260 57.798 58.200 -0.236 0.000 0.990 28 S CB 1.123 64.178 63.200 -0.241 0.000 0.950 28 S HN 0.763 nan 8.310 nan 0.000 0.561 29 D N -0.732 119.266 120.400 -0.669 0.000 2.819 29 D HA 0.671 5.312 4.640 0.001 0.000 0.232 29 D C -1.658 173.996 176.300 -1.077 0.000 1.160 29 D CA -0.448 53.211 54.000 -0.569 0.000 0.858 29 D CB 1.097 41.743 40.800 -0.258 0.000 1.610 29 D HN 0.403 nan 8.370 nan 0.000 0.481 30 F N 1.219 120.853 119.950 -0.526 0.000 2.643 30 F HA 0.550 5.077 4.527 0.001 0.000 0.314 30 F C -1.983 173.736 175.800 -0.135 0.000 1.096 30 F CA -1.813 55.920 58.000 -0.445 0.000 0.953 30 F CB 1.432 39.979 39.000 -0.756 0.000 1.345 30 F HN 0.095 nan 8.300 nan 0.000 0.468 31 P HA 0.232 nan 4.420 nan 0.000 0.272 31 P C -0.808 176.649 177.300 0.262 0.000 1.223 31 P CA -0.160 63.050 63.100 0.184 0.000 0.784 31 P CB 0.478 32.260 31.700 0.137 0.000 0.923 32 C N 2.099 121.520 119.300 0.203 0.000 3.074 32 C HA 0.242 4.702 4.460 0.001 0.000 0.224 32 C C 1.741 176.786 174.990 0.091 0.000 1.988 32 C CA -0.354 58.774 59.018 0.183 0.000 1.470 32 C CB -0.932 26.920 27.740 0.186 0.000 2.762 32 C HN 0.682 nan 8.230 nan 0.000 0.502 33 R N 0.366 120.911 120.500 0.075 0.000 2.096 33 R HA -0.072 4.269 4.340 0.001 0.000 0.235 33 R C 1.868 178.157 176.300 -0.018 0.000 1.127 33 R CA 1.306 57.423 56.100 0.029 0.000 0.968 33 R CB -0.123 30.198 30.300 0.034 0.000 0.861 33 R HN 0.466 nan 8.270 nan 0.000 0.440 34 V N 1.103 121.009 119.914 -0.012 0.000 2.358 34 V HA -0.185 3.935 4.120 0.001 0.000 0.246 34 V C 2.471 178.383 176.094 -0.304 0.000 1.047 34 V CA 1.855 64.103 62.300 -0.087 0.000 1.035 34 V CB -0.674 31.156 31.823 0.012 0.000 0.658 34 V HN 0.367 nan 8.190 nan 0.000 0.452 35 A N -0.454 122.212 122.820 -0.257 0.000 2.019 35 A HA -0.210 4.111 4.320 0.001 0.000 0.219 35 A C 2.105 179.510 177.584 -0.299 0.000 1.164 35 A CA 1.795 53.563 52.037 -0.447 0.000 0.644 35 A CB -0.374 18.619 19.000 -0.012 0.000 0.805 35 A HN 0.417 nan 8.150 nan 0.000 0.449 36 K N -0.505 119.804 120.400 -0.152 0.000 2.444 36 K HA 0.299 4.620 4.320 0.001 0.000 0.193 36 K C 0.131 176.672 176.600 -0.098 0.000 1.024 36 K CA -0.104 56.129 56.287 -0.091 0.000 1.077 36 K CB -0.369 32.113 32.500 -0.031 0.000 0.833 36 K HN 0.500 nan 8.250 nan 0.000 0.517 37 L N 1.705 122.844 121.223 -0.141 0.000 2.490 37 L HA 0.020 4.360 4.340 0.001 0.000 0.274 37 L C -1.366 175.448 176.870 -0.095 0.000 1.201 37 L CA -1.148 53.629 54.840 -0.105 0.000 0.869 37 L CB 0.392 42.381 42.059 -0.117 0.000 1.123 37 L HN -0.008 nan 8.230 nan 0.000 0.484 38 P HA -0.231 nan 4.420 nan 0.000 0.217 38 P C 1.177 178.456 177.300 -0.036 0.000 1.151 38 P CA 1.397 64.475 63.100 -0.037 0.000 0.849 38 P CB 0.068 31.755 31.700 -0.021 0.000 0.787 39 K N -1.539 118.837 120.400 -0.041 0.000 2.439 39 K HA -0.022 4.298 4.320 0.001 0.000 0.197 39 K C 1.045 177.627 176.600 -0.031 0.000 1.041 39 K CA 1.164 57.436 56.287 -0.025 0.000 0.970 39 K CB -0.415 32.075 32.500 -0.017 0.000 0.773 39 K HN 0.054 nan 8.250 nan 0.000 0.479 40 N N 1.297 119.943 118.700 -0.089 0.000 2.236 40 N HA -0.000 4.740 4.740 0.001 0.000 0.196 40 N C 0.939 176.416 175.510 -0.055 0.000 1.114 40 N CA 0.208 53.189 53.050 -0.116 0.000 0.859 40 N CB 0.508 38.717 38.487 -0.464 0.000 0.982 40 N HN 0.314 nan 8.380 nan 0.000 0.493 41 K N 1.784 122.160 120.400 -0.040 0.000 2.074 41 K HA -0.144 4.176 4.320 0.001 0.000 0.209 41 K C 0.998 177.609 176.600 0.018 0.000 1.048 41 K CA 1.572 57.852 56.287 -0.012 0.000 0.926 41 K CB 0.085 32.580 32.500 -0.008 0.000 0.713 41 K HN 0.194 nan 8.250 nan 0.000 0.444 42 N N 0.247 118.964 118.700 0.029 0.000 2.521 42 N HA -0.095 4.646 4.740 0.001 0.000 0.188 42 N C 0.731 176.278 175.510 0.062 0.000 1.146 42 N CA 0.591 53.663 53.050 0.037 0.000 0.893 42 N CB -0.017 38.492 38.487 0.037 0.000 0.975 42 N HN 0.201 nan 8.380 nan 0.000 0.451 43 R N -0.706 119.856 120.500 0.105 0.000 2.362 43 R HA 0.223 4.563 4.340 0.001 0.000 0.227 43 R C -0.455 175.932 176.300 0.146 0.000 0.905 43 R CA -0.158 56.039 56.100 0.163 0.000 1.067 43 R CB 0.135 30.613 30.300 0.297 0.000 1.078 43 R HN 0.175 nan 8.270 nan 0.000 0.516 44 N N 1.061 119.821 118.700 0.102 0.000 2.408 44 N HA 0.101 4.842 4.740 0.001 0.000 0.280 44 N C 0.257 175.739 175.510 -0.045 0.000 1.002 44 N CA -0.151 52.938 53.050 0.066 0.000 0.907 44 N CB 2.090 40.633 38.487 0.094 0.000 1.161 44 N HN 0.041 nan 8.380 nan 0.000 0.488 45 R N 2.043 122.450 120.500 -0.154 0.000 2.090 45 R HA -0.015 4.325 4.340 0.001 0.000 0.228 45 R C -0.417 175.581 176.300 -0.503 0.000 1.110 45 R CA 1.307 57.166 56.100 -0.403 0.000 0.973 45 R CB 0.201 30.121 30.300 -0.634 0.000 0.869 45 R HN 0.463 nan 8.270 nan 0.000 0.440 46 Y N -0.355 119.959 120.300 0.024 0.000 2.391 46 Y HA 0.323 4.873 4.550 0.001 0.000 0.341 46 Y C 0.795 176.713 175.900 0.030 0.000 0.965 46 Y CA -1.290 56.827 58.100 0.028 0.000 1.067 46 Y CB 1.494 39.971 38.460 0.027 0.000 1.199 46 Y HN -0.163 nan 8.280 nan 0.000 0.450 47 R N 0.763 121.381 120.500 0.196 0.000 2.103 47 R HA -0.183 4.157 4.340 0.001 0.000 0.242 47 R C -0.121 176.241 176.300 0.103 0.000 1.142 47 R CA 2.303 58.472 56.100 0.116 0.000 0.960 47 R CB 0.113 30.468 30.300 0.091 0.000 0.858 47 R HN 0.749 nan 8.270 nan 0.000 0.439 48 D N -0.455 120.012 120.400 0.111 0.000 2.363 48 D HA 0.103 4.743 4.640 0.001 0.000 0.214 48 D C -0.625 175.720 176.300 0.075 0.000 1.093 48 D CA 0.153 54.200 54.000 0.078 0.000 0.837 48 D CB 0.909 41.741 40.800 0.053 0.000 0.948 48 D HN -0.043 nan 8.370 nan 0.000 0.507 49 V N 1.005 120.984 119.914 0.108 0.000 2.334 49 V HA 0.410 4.530 4.120 0.001 0.000 0.281 49 V C -0.077 176.062 176.094 0.075 0.000 1.016 49 V CA -0.331 62.018 62.300 0.081 0.000 0.832 49 V CB 1.561 33.456 31.823 0.119 0.000 0.999 49 V HN -0.094 nan 8.190 nan 0.000 0.439 50 S N 6.504 122.221 115.700 0.028 0.000 2.569 50 S HA 0.670 5.141 4.470 0.001 0.000 0.280 50 S C -2.899 171.673 174.600 -0.047 0.000 1.111 50 S CA -1.100 57.127 58.200 0.046 0.000 0.887 50 S CB 2.801 66.048 63.200 0.077 0.000 1.095 50 S HN 0.593 nan 8.310 nan 0.000 0.476 51 P HA 0.390 nan 4.420 nan 0.000 0.282 51 P C -0.973 176.326 177.300 -0.002 0.000 1.249 51 P CA -0.476 62.568 63.100 -0.094 0.000 0.806 51 P CB 0.269 31.963 31.700 -0.010 0.000 0.984 52 F N 1.179 121.133 119.950 0.007 0.000 2.496 52 F HA 0.030 4.557 4.527 0.001 0.000 0.344 52 F C 1.944 177.718 175.800 -0.043 0.000 1.155 52 F CA 0.212 58.207 58.000 -0.008 0.000 1.302 52 F CB -0.480 38.453 39.000 -0.112 0.000 1.159 52 F HN 0.308 nan 8.300 nan 0.000 0.595 53 D N 0.147 120.688 120.400 0.236 0.000 2.144 53 D HA -0.211 4.429 4.640 0.001 0.000 0.199 53 D C 2.018 178.386 176.300 0.112 0.000 0.984 53 D CA 1.995 56.087 54.000 0.152 0.000 0.834 53 D CB -0.402 40.486 40.800 0.146 0.000 0.955 53 D HN 0.781 nan 8.370 nan 0.000 0.465 54 H N -0.325 118.794 119.070 0.082 0.000 2.495 54 H HA 0.073 4.630 4.556 0.001 0.000 0.287 54 H C 1.390 176.759 175.328 0.067 0.000 1.033 54 H CA 1.623 57.677 56.048 0.011 0.000 1.307 54 H CB -0.093 29.577 29.762 -0.154 0.000 1.401 54 H HN 0.036 nan 8.280 nan 0.000 0.555 55 S N 0.139 115.675 115.700 -0.274 0.000 2.701 55 S HA 0.153 4.623 4.470 0.001 0.000 0.242 55 S C 0.710 175.305 174.600 -0.008 0.000 1.025 55 S CA -0.824 57.342 58.200 -0.057 0.000 1.016 55 S CB 0.029 63.211 63.200 -0.030 0.000 0.977 55 S HN 0.603 nan 8.310 nan 0.000 0.546 56 R N 1.197 121.694 120.500 -0.004 0.000 2.694 56 R HA 0.343 4.684 4.340 0.001 0.000 0.268 56 R C -0.302 175.991 176.300 -0.013 0.000 1.061 56 R CA -0.494 55.604 56.100 -0.003 0.000 1.133 56 R CB 0.163 30.493 30.300 0.050 0.000 1.020 56 R HN 0.124 nan 8.270 nan 0.000 0.475 57 I N 2.090 122.621 120.570 -0.065 0.000 2.428 57 I HA 0.174 4.344 4.170 0.001 0.000 0.289 57 I C 0.384 176.451 176.117 -0.084 0.000 1.019 57 I CA -0.374 60.880 61.300 -0.077 0.000 1.351 57 I CB 1.227 39.151 38.000 -0.127 0.000 1.412 57 I HN 0.648 nan 8.210 nan 0.000 0.513 58 K N 6.487 126.864 120.400 -0.038 0.000 2.182 58 K HA 0.570 4.891 4.320 0.001 0.000 0.262 58 K C -0.847 175.715 176.600 -0.063 0.000 0.957 58 K CA -0.765 55.514 56.287 -0.012 0.000 0.842 58 K CB 2.079 34.624 32.500 0.075 0.000 1.099 58 K HN 0.397 nan 8.250 nan 0.000 0.438 59 L N 3.457 124.632 121.223 -0.080 0.000 2.305 59 L HA 0.216 4.556 4.340 0.001 0.000 0.281 59 L C 0.375 177.265 176.870 0.033 0.000 1.085 59 L CA -0.428 54.342 54.840 -0.117 0.000 0.813 59 L CB 0.293 42.285 42.059 -0.111 0.000 1.157 59 L HN 0.603 nan 8.230 nan 0.000 0.436 60 H N 2.659 121.741 119.070 0.020 0.000 2.966 60 H HA 0.093 4.650 4.556 0.001 0.000 0.217 60 H C -0.024 175.326 175.328 0.037 0.000 1.906 60 H CA -0.515 55.553 56.048 0.033 0.000 1.351 60 H CB 0.005 29.797 29.762 0.051 0.000 1.722 60 H HN 0.564 nan 8.280 nan 0.000 0.562 61 Q N -0.582 119.293 119.800 0.125 0.000 2.572 61 Q HA 0.285 4.625 4.340 0.001 0.000 0.284 61 Q C 0.261 176.301 176.000 0.066 0.000 1.091 61 Q CA -0.987 54.867 55.803 0.085 0.000 0.840 61 Q CB 1.553 30.328 28.738 0.061 0.000 1.433 61 Q HN 0.104 nan 8.270 nan 0.000 0.471 62 E N 0.969 121.203 120.200 0.056 0.000 1.997 62 E HA -0.177 4.173 4.350 0.001 0.000 0.196 62 E C 1.064 177.687 176.600 0.039 0.000 0.990 62 E CA 1.623 58.051 56.400 0.046 0.000 0.845 62 E CB -0.345 29.381 29.700 0.043 0.000 0.795 62 E HN 0.875 nan 8.360 nan 0.000 0.479 63 D N 0.845 121.268 120.400 0.039 0.000 2.286 63 D HA -0.154 4.486 4.640 0.001 0.000 0.197 63 D C 0.553 176.869 176.300 0.028 0.000 1.015 63 D CA 1.207 55.228 54.000 0.035 0.000 0.871 63 D CB -0.040 40.786 40.800 0.042 0.000 1.044 63 D HN -0.041 nan 8.370 nan 0.000 0.459 64 N N -0.516 118.195 118.700 0.018 0.000 2.354 64 N HA 0.116 4.856 4.740 0.001 0.000 0.287 64 N C -1.071 174.429 175.510 -0.016 0.000 1.016 64 N CA -0.404 52.651 53.050 0.008 0.000 0.871 64 N CB 1.596 40.084 38.487 0.002 0.000 1.299 64 N HN 0.162 nan 8.380 nan 0.000 0.482 65 D N 1.952 122.364 120.400 0.020 0.000 2.340 65 D HA -0.046 4.595 4.640 0.001 0.000 0.217 65 D C -0.055 176.244 176.300 -0.002 0.000 1.081 65 D CA -0.093 53.912 54.000 0.009 0.000 0.842 65 D CB -0.508 40.322 40.800 0.050 0.000 0.934 65 D HN 0.373 nan 8.370 nan 0.000 0.511 66 Y N 1.049 121.278 120.300 -0.118 0.000 2.319 66 Y HA 0.475 5.025 4.550 0.001 0.000 0.328 66 Y C -0.556 175.251 175.900 -0.156 0.000 1.133 66 Y CA -0.834 57.199 58.100 -0.112 0.000 1.265 66 Y CB 0.589 39.002 38.460 -0.078 0.000 1.218 66 Y HN -0.007 nan 8.280 nan 0.000 0.508 67 I N 6.230 126.129 120.570 -1.118 0.000 2.692 67 I HA 0.223 4.393 4.170 0.001 0.000 0.293 67 I C -1.307 174.184 176.117 -1.043 0.000 1.200 67 I CA -0.829 59.933 61.300 -0.897 0.000 1.036 67 I CB 1.521 39.273 38.000 -0.414 0.000 1.258 67 I HN 0.637 nan 8.210 nan 0.000 0.421 68 N N 6.513 124.803 118.700 -0.684 0.000 2.549 68 N HA 0.485 5.225 4.740 0.001 0.000 0.267 68 N C -1.170 174.210 175.510 -0.217 0.000 1.182 68 N CA 0.318 53.178 53.050 -0.316 0.000 1.019 68 N CB 0.368 38.810 38.487 -0.076 0.000 1.380 68 N HN 0.671 nan 8.380 nan 0.000 0.505 69 A N 1.733 124.427 122.820 -0.211 0.000 2.577 69 A HA 0.627 4.948 4.320 0.001 0.000 0.297 69 A C -1.085 176.434 177.584 -0.109 0.000 1.060 69 A CA -0.658 51.291 52.037 -0.147 0.000 0.697 69 A CB 1.094 19.987 19.000 -0.179 0.000 1.281 69 A HN 0.367 nan 8.150 nan 0.000 0.402 70 S N 0.351 116.009 115.700 -0.070 0.000 2.548 70 S HA 0.678 5.149 4.470 0.001 0.000 0.286 70 S C -1.113 173.482 174.600 -0.008 0.000 1.098 70 S CA -0.546 57.632 58.200 -0.036 0.000 0.930 70 S CB 1.645 64.825 63.200 -0.034 0.000 1.070 70 S HN 1.147 nan 8.310 nan 0.000 0.480 71 L N 3.418 124.647 121.223 0.010 0.000 2.264 71 L HA 0.556 4.896 4.340 0.001 0.000 0.289 71 L C -1.295 175.535 176.870 -0.067 0.000 1.044 71 L CA -0.301 54.529 54.840 -0.017 0.000 0.807 71 L CB 0.294 42.341 42.059 -0.021 0.000 1.192 71 L HN 0.505 nan 8.230 nan 0.000 0.425 72 I N 5.600 126.097 120.570 -0.122 0.000 2.328 72 I HA 0.342 4.513 4.170 0.001 0.000 0.287 72 I C -0.143 175.684 176.117 -0.484 0.000 1.012 72 I CA -0.412 60.681 61.300 -0.345 0.000 1.195 72 I CB 0.861 38.878 38.000 0.029 0.000 1.350 72 I HN 0.581 nan 8.210 nan 0.000 0.464 73 K N 6.908 126.698 120.400 -1.017 0.000 2.339 73 K HA 0.536 4.856 4.320 0.001 0.000 0.264 73 K C -0.678 175.676 176.600 -0.409 0.000 0.986 73 K CA -0.753 55.217 56.287 -0.529 0.000 0.866 73 K CB 2.049 34.344 32.500 -0.342 0.000 1.103 73 K HN 0.354 nan 8.250 nan 0.000 0.441 74 M N 3.178 122.684 119.600 -0.158 0.000 2.080 74 M HA 0.119 4.599 4.480 0.001 0.000 0.350 74 M C 0.977 177.278 176.300 0.002 0.000 1.143 74 M CA -0.305 54.995 55.300 -0.001 0.000 1.064 74 M CB 0.798 33.442 32.600 0.074 0.000 1.429 74 M HN 0.595 nan 8.290 nan 0.000 0.418 75 E N 2.647 122.873 120.200 0.042 0.000 2.023 75 E HA -0.217 4.133 4.350 0.001 0.000 0.196 75 E C 1.599 178.215 176.600 0.027 0.000 1.003 75 E CA 2.065 58.486 56.400 0.035 0.000 0.809 75 E CB 0.186 29.923 29.700 0.063 0.000 0.755 75 E HN 0.722 nan 8.360 nan 0.000 0.449 76 E N -0.930 119.296 120.200 0.044 0.000 2.106 76 E HA -0.144 4.206 4.350 0.001 0.000 0.192 76 E C 1.702 178.319 176.600 0.029 0.000 0.984 76 E CA 0.897 57.319 56.400 0.037 0.000 0.806 76 E CB -0.149 29.580 29.700 0.048 0.000 0.750 76 E HN 0.311 nan 8.360 nan 0.000 0.458 77 A N 0.222 123.062 122.820 0.033 0.000 2.167 77 A HA -0.064 4.256 4.320 0.001 0.000 0.214 77 A C 0.598 178.178 177.584 -0.007 0.000 1.151 77 A CA 0.493 52.546 52.037 0.026 0.000 0.735 77 A CB 0.134 19.165 19.000 0.052 0.000 0.802 77 A HN 0.326 nan 8.150 nan 0.000 0.467 78 Q N -1.965 117.821 119.800 -0.022 0.000 2.481 78 Q HA -0.190 4.150 4.340 0.001 0.000 0.283 78 Q C -0.152 175.792 176.000 -0.093 0.000 1.292 78 Q CA 1.438 57.213 55.803 -0.047 0.000 0.819 78 Q CB -1.660 27.058 28.738 -0.033 0.000 1.202 78 Q HN 0.804 nan 8.270 nan 0.000 0.446 79 R N -0.596 119.822 120.500 -0.138 0.000 2.584 79 R HA 0.583 4.923 4.340 0.001 0.000 0.276 79 R C -1.262 174.801 176.300 -0.395 0.000 1.046 79 R CA -0.166 55.764 56.100 -0.282 0.000 0.906 79 R CB 1.683 31.774 30.300 -0.348 0.000 1.215 79 R HN 0.041 nan 8.270 nan 0.000 0.449 80 S N 2.446 117.871 115.700 -0.457 0.000 2.532 80 S HA 0.691 5.162 4.470 0.001 0.000 0.301 80 S C -1.587 172.718 174.600 -0.492 0.000 1.083 80 S CA -0.490 57.481 58.200 -0.382 0.000 1.025 80 S CB 0.914 63.988 63.200 -0.211 0.000 1.056 80 S HN 0.446 nan 8.310 nan 0.000 0.494 81 Y N 0.244 120.504 120.300 -0.067 0.000 2.562 81 Y HA 0.570 5.120 4.550 0.001 0.000 0.345 81 Y C -0.430 175.442 175.900 -0.046 0.000 1.045 81 Y CA -0.993 57.093 58.100 -0.023 0.000 1.028 81 Y CB 1.116 39.592 38.460 0.026 0.000 1.297 81 Y HN 0.417 nan 8.280 nan 0.000 0.463 82 I N 3.612 124.261 120.570 0.131 0.000 2.362 82 I HA 0.294 4.464 4.170 0.001 0.000 0.289 82 I C -1.272 174.871 176.117 0.042 0.000 0.994 82 I CA -0.654 60.667 61.300 0.035 0.000 1.158 82 I CB 1.165 39.143 38.000 -0.036 0.000 1.315 82 I HN 0.308 nan 8.210 nan 0.000 0.451 83 L N 6.247 127.482 121.223 0.020 0.000 2.296 83 L HA 0.570 4.911 4.340 0.001 0.000 0.286 83 L C 0.148 177.006 176.870 -0.019 0.000 1.023 83 L CA 0.196 55.040 54.840 0.006 0.000 0.812 83 L CB 1.720 43.777 42.059 -0.003 0.000 1.223 83 L HN 0.536 nan 8.230 nan 0.000 0.421 84 T N 1.657 116.211 114.554 -0.000 0.000 2.838 84 T HA 0.496 4.846 4.350 0.001 0.000 0.292 84 T C -0.995 173.698 174.700 -0.012 0.000 1.113 84 T CA -0.635 61.449 62.100 -0.027 0.000 1.008 84 T CB 1.385 70.228 68.868 -0.041 0.000 1.259 84 T HN 0.648 nan 8.240 nan 0.000 0.520 85 Q N 0.833 120.594 119.800 -0.065 0.000 2.317 85 Q HA 0.595 4.936 4.340 0.001 0.000 0.229 85 Q C 0.479 176.354 176.000 -0.207 0.000 0.984 85 Q CA -0.911 54.849 55.803 -0.072 0.000 0.911 85 Q CB 0.355 29.044 28.738 -0.082 0.000 1.217 85 Q HN 0.763 nan 8.270 nan 0.000 0.501 86 G N 1.854 110.560 108.800 -0.157 0.000 2.365 86 G HA2 0.285 4.246 3.960 0.001 0.000 0.249 86 G HA3 0.285 4.246 3.960 0.001 0.000 0.249 86 G C -2.379 172.275 174.900 -0.411 0.000 1.288 86 G CA -0.958 43.944 45.100 -0.329 0.000 0.887 86 G HN 0.461 nan 8.290 nan 0.000 0.524 87 P HA 0.041 nan 4.420 nan 0.000 0.265 87 P C 0.147 177.304 177.300 -0.239 0.000 1.187 87 P CA 0.152 62.959 63.100 -0.489 0.000 0.766 87 P CB 0.661 31.898 31.700 -0.771 0.000 0.820 88 L N 5.953 127.075 121.223 -0.168 0.000 2.416 88 L HA 0.286 4.626 4.340 0.001 0.000 0.262 88 L C -1.190 175.643 176.870 -0.063 0.000 1.093 88 L CA -1.969 52.810 54.840 -0.102 0.000 0.801 88 L CB 0.692 42.703 42.059 -0.080 0.000 1.191 88 L HN 0.281 nan 8.230 nan 0.000 0.459 89 P HA -0.134 nan 4.420 nan 0.000 0.219 89 P C 0.447 177.744 177.300 -0.005 0.000 1.146 89 P CA 1.105 64.203 63.100 -0.004 0.000 0.808 89 P CB 0.044 31.742 31.700 -0.004 0.000 0.779 90 N N -2.128 116.557 118.700 -0.025 0.000 2.236 90 N HA 0.009 4.750 4.740 0.001 0.000 0.196 90 N C 0.683 176.110 175.510 -0.138 0.000 1.114 90 N CA 0.766 53.791 53.050 -0.042 0.000 0.859 90 N CB -0.805 37.683 38.487 0.002 0.000 0.982 90 N HN 0.140 nan 8.380 nan 0.000 0.493 91 T N -4.260 110.219 114.554 -0.124 0.000 3.132 91 T HA 0.230 4.581 4.350 0.001 0.000 0.274 91 T C 1.440 176.021 174.700 -0.198 0.000 1.011 91 T CA -0.271 61.728 62.100 -0.170 0.000 0.899 91 T CB -0.910 67.984 68.868 0.045 0.000 1.089 91 T HN 0.082 nan 8.240 nan 0.000 0.543 92 C N 1.579 120.784 119.300 -0.158 0.000 2.425 92 C HA 0.156 4.616 4.460 0.001 0.000 0.277 92 C C 3.045 177.851 174.990 -0.307 0.000 1.280 92 C CA 1.028 59.962 59.018 -0.140 0.000 1.744 92 C CB -1.302 26.510 27.740 0.120 0.000 1.989 92 C HN 0.790 nan 8.230 nan 0.000 0.491 93 G N -0.717 107.908 108.800 -0.291 0.000 2.408 93 G HA2 -0.181 3.779 3.960 0.001 0.000 0.217 93 G HA3 -0.181 3.779 3.960 0.001 0.000 0.217 93 G C 1.116 175.940 174.900 -0.127 0.000 1.150 93 G CA 0.771 45.711 45.100 -0.268 0.000 0.776 93 G HN 0.734 nan 8.290 nan 0.000 0.542 94 H N -1.207 117.824 119.070 -0.066 0.000 2.353 94 H HA -0.020 4.536 4.556 0.001 0.000 0.300 94 H C 2.190 177.433 175.328 -0.143 0.000 1.090 94 H CA 1.039 57.037 56.048 -0.084 0.000 1.327 94 H CB -0.136 29.576 29.762 -0.084 0.000 1.383 94 H HN 0.368 nan 8.280 nan 0.000 0.508 95 F N 0.414 120.215 119.950 -0.247 0.000 2.095 95 F HA -0.245 4.283 4.527 0.001 0.000 0.298 95 F C 1.581 177.086 175.800 -0.492 0.000 1.104 95 F CA 1.427 59.145 58.000 -0.469 0.000 1.232 95 F CB -0.378 38.181 39.000 -0.736 0.000 0.987 95 F HN 0.111 nan 8.300 nan 0.000 0.475 96 W N 0.889 122.135 121.300 -0.089 0.000 2.436 96 W HA -0.071 4.590 4.660 0.001 0.000 0.284 96 W C 2.567 179.040 176.519 -0.076 0.000 1.225 96 W CA 1.134 58.411 57.345 -0.112 0.000 1.271 96 W CB -0.556 28.825 29.460 -0.132 0.000 1.114 96 W HN 0.142 nan 8.180 nan 0.000 0.559 97 E N 0.863 121.121 120.200 0.097 0.000 2.085 97 E HA -0.327 4.024 4.350 0.001 0.000 0.194 97 E C 2.130 178.751 176.600 0.034 0.000 0.994 97 E CA 1.886 58.341 56.400 0.092 0.000 0.801 97 E CB -0.394 29.344 29.700 0.063 0.000 0.743 97 E HN 0.319 nan 8.360 nan 0.000 0.453 98 M N 0.284 119.810 119.600 -0.124 0.000 2.117 98 M HA -0.142 4.338 4.480 0.001 0.000 0.262 98 M C 2.067 178.249 176.300 -0.196 0.000 1.065 98 M CA 1.297 56.467 55.300 -0.216 0.000 1.114 98 M CB 0.067 32.470 32.600 -0.329 0.000 1.361 98 M HN 0.087 nan 8.290 nan 0.000 0.408 99 V N 0.170 119.940 119.914 -0.240 0.000 2.332 99 V HA -0.315 3.805 4.120 0.001 0.000 0.248 99 V C 2.136 178.266 176.094 0.060 0.000 1.055 99 V CA 2.205 64.432 62.300 -0.122 0.000 1.038 99 V CB -1.074 30.754 31.823 0.008 0.000 0.651 99 V HN 0.751 nan 8.190 nan 0.000 0.450 100 W N 1.201 122.502 121.300 0.001 0.000 2.348 100 W HA -0.178 4.482 4.660 0.000 0.000 0.324 100 W C 2.463 178.979 176.519 -0.005 0.000 1.209 100 W CA 2.064 59.427 57.345 0.031 0.000 1.275 100 W CB -0.418 29.077 29.460 0.057 0.000 1.175 100 W HN 0.314 nan 8.180 nan 0.000 0.461 101 E N -0.275 120.027 120.200 0.171 0.000 2.187 101 E HA -0.283 4.067 4.350 0.001 0.000 0.199 101 E C 1.891 178.455 176.600 -0.059 0.000 1.004 101 E CA 1.463 57.877 56.400 0.024 0.000 0.813 101 E CB -0.249 29.316 29.700 -0.225 0.000 0.736 101 E HN 0.265 nan 8.360 nan 0.000 0.468 102 Q N -0.029 119.713 119.800 -0.096 0.000 2.360 102 Q HA 0.062 4.403 4.340 0.001 0.000 0.202 102 Q C -0.036 175.914 176.000 -0.084 0.000 0.915 102 Q CA 0.185 55.939 55.803 -0.082 0.000 0.943 102 Q CB 0.495 29.172 28.738 -0.102 0.000 1.064 102 Q HN 0.211 nan 8.270 nan 0.000 0.511 103 K N 0.407 120.725 120.400 -0.135 0.000 3.016 103 K HA -0.124 4.196 4.320 0.001 0.000 0.262 103 K C -0.447 176.109 176.600 -0.074 0.000 1.043 103 K CA 0.370 56.562 56.287 -0.158 0.000 0.761 103 K CB -1.743 30.682 32.500 -0.126 0.000 1.230 103 K HN 0.069 nan 8.250 nan 0.000 0.485 104 S N 0.027 115.690 115.700 -0.063 0.000 2.572 104 S HA 0.100 4.570 4.470 0.001 0.000 0.279 104 S C 1.351 175.933 174.600 -0.029 0.000 1.341 104 S CA -0.319 57.863 58.200 -0.029 0.000 1.043 104 S CB 1.546 64.721 63.200 -0.041 0.000 0.887 104 S HN 0.482 nan 8.310 nan 0.000 0.516 105 R N 1.287 121.751 120.500 -0.060 0.000 2.279 105 R HA 0.249 4.589 4.340 0.001 0.000 0.195 105 R C 0.679 176.971 176.300 -0.013 0.000 0.905 105 R CA 0.336 56.348 56.100 -0.147 0.000 1.044 105 R CB 0.152 30.116 30.300 -0.561 0.000 1.056 105 R HN 0.667 nan 8.270 nan 0.000 0.535 106 G N 0.028 108.861 108.800 0.055 0.000 2.574 106 G HA2 0.555 4.515 3.960 0.001 0.000 0.299 106 G HA3 0.555 4.515 3.960 0.001 0.000 0.299 106 G C -1.725 173.272 174.900 0.161 0.000 1.298 106 G CA -0.455 44.744 45.100 0.165 0.000 0.952 106 G HN -0.005 nan 8.290 nan 0.000 0.477 107 V N 0.710 120.741 119.914 0.195 0.000 2.577 107 V HA 0.465 4.586 4.120 0.001 0.000 0.303 107 V C -0.534 175.564 176.094 0.007 0.000 1.042 107 V CA -0.667 61.707 62.300 0.123 0.000 0.872 107 V CB 1.810 33.775 31.823 0.235 0.000 0.998 107 V HN 0.580 nan 8.190 nan 0.000 0.423 108 V N 6.077 125.962 119.914 -0.048 0.000 2.357 108 V HA 0.506 4.626 4.120 0.001 0.000 0.284 108 V C -0.073 175.826 176.094 -0.326 0.000 1.018 108 V CA -0.331 61.881 62.300 -0.147 0.000 0.841 108 V CB 1.505 33.118 31.823 -0.350 0.000 0.991 108 V HN 0.916 nan 8.190 nan 0.000 0.437 109 M N 5.736 125.112 119.600 -0.374 0.000 2.268 109 M HA 0.543 5.023 4.480 0.001 0.000 0.344 109 M C -0.593 175.517 176.300 -0.317 0.000 1.106 109 M CA -0.280 54.632 55.300 -0.648 0.000 1.010 109 M CB 1.352 33.606 32.600 -0.576 0.000 1.649 109 M HN 0.574 nan 8.290 nan 0.000 0.443 110 L N 3.659 124.651 121.223 -0.385 0.000 2.858 110 L HA 0.272 4.612 4.340 0.001 0.000 0.251 110 L C 0.375 177.194 176.870 -0.084 0.000 1.149 110 L CA -0.452 54.271 54.840 -0.195 0.000 0.955 110 L CB -0.296 41.484 42.059 -0.464 0.000 1.289 110 L HN 0.731 nan 8.230 nan 0.000 0.542 111 N N 0.232 118.888 118.700 -0.072 0.000 2.741 111 N HA 0.426 5.167 4.740 0.001 0.000 0.310 111 N C -0.545 175.116 175.510 0.251 0.000 1.295 111 N CA -0.718 52.359 53.050 0.045 0.000 0.893 111 N CB 1.222 39.708 38.487 -0.002 0.000 1.247 111 N HN -0.091 nan 8.380 nan 0.000 0.596 112 R N -0.617 120.027 120.500 0.240 0.000 2.778 112 R HA 0.483 4.823 4.340 0.001 0.000 0.277 112 R C -0.723 175.722 176.300 0.241 0.000 0.977 112 R CA -0.989 55.301 56.100 0.317 0.000 0.950 112 R CB 1.974 32.409 30.300 0.225 0.000 1.165 112 R HN 0.321 nan 8.270 nan 0.000 0.474 113 V N 3.473 123.546 119.914 0.265 0.000 2.529 113 V HA 0.050 4.171 4.120 0.001 0.000 0.292 113 V C 0.033 176.189 176.094 0.105 0.000 1.028 113 V CA 0.665 63.065 62.300 0.167 0.000 1.074 113 V CB 0.692 32.572 31.823 0.095 0.000 0.958 113 V HN 0.627 nan 8.190 nan 0.000 0.481 114 M N 3.772 123.421 119.600 0.081 0.000 2.142 114 M HA 0.312 4.792 4.480 0.001 0.000 0.299 114 M C 0.646 176.968 176.300 0.036 0.000 0.960 114 M CA -0.208 55.127 55.300 0.059 0.000 0.920 114 M CB 1.785 34.427 32.600 0.070 0.000 1.541 114 M HN 0.688 nan 8.290 nan 0.000 0.429 115 E N 2.416 122.629 120.200 0.022 0.000 2.152 115 E HA -0.000 4.350 4.350 0.001 0.000 0.192 115 E C -0.471 176.138 176.600 0.015 0.000 0.983 115 E CA 1.377 57.783 56.400 0.010 0.000 0.818 115 E CB 0.550 30.250 29.700 0.001 0.000 0.758 115 E HN 0.519 nan 8.360 nan 0.000 0.467 116 K N -1.044 119.370 120.400 0.024 0.000 2.395 116 K HA 0.718 5.038 4.320 0.001 0.000 0.247 116 K C -0.692 175.934 176.600 0.043 0.000 0.973 116 K CA -0.213 56.092 56.287 0.029 0.000 0.828 116 K CB 2.295 34.809 32.500 0.024 0.000 1.272 116 K HN 0.213 nan 8.250 nan 0.000 0.439 117 G N -0.479 108.350 108.800 0.048 0.000 2.440 117 G HA2 -0.083 3.878 3.960 0.001 0.000 0.684 117 G HA3 -0.083 3.878 3.960 0.001 0.000 0.684 117 G C 0.024 174.975 174.900 0.085 0.000 1.309 117 G CA -0.209 44.931 45.100 0.066 0.000 0.931 117 G HN 0.641 nan 8.290 nan 0.000 0.612 118 S N -1.305 114.462 115.700 0.113 0.000 2.548 118 S HA 0.379 4.849 4.470 0.001 0.000 0.215 118 S C 0.889 175.645 174.600 0.260 0.000 0.976 118 S CA 0.574 58.873 58.200 0.166 0.000 0.908 118 S CB -0.056 63.235 63.200 0.152 0.000 0.781 118 S HN 0.915 nan 8.310 nan 0.000 0.519 119 L N 2.606 123.948 121.223 0.199 0.000 2.502 119 L HA 0.506 4.847 4.340 0.001 0.000 0.247 119 L C -0.076 176.881 176.870 0.145 0.000 1.180 119 L CA -0.538 54.433 54.840 0.220 0.000 0.956 119 L CB 0.611 42.760 42.059 0.150 0.000 1.282 119 L HN 0.246 nan 8.230 nan 0.000 0.470 120 K N -0.026 120.445 120.400 0.118 0.000 2.270 120 K HA 0.906 5.227 4.320 0.001 0.000 0.248 120 K C -0.773 175.855 176.600 0.047 0.000 1.076 120 K CA -0.926 55.401 56.287 0.068 0.000 0.957 120 K CB 2.243 34.767 32.500 0.040 0.000 1.400 120 K HN 0.171 nan 8.250 nan 0.000 0.573 121 C N 0.066 119.391 119.300 0.042 0.000 3.259 121 C HA 0.563 5.024 4.460 0.001 0.000 0.431 121 C C -0.850 174.175 174.990 0.059 0.000 0.967 121 C CA -0.291 58.752 59.018 0.043 0.000 1.175 121 C CB 0.455 28.268 27.740 0.120 0.000 1.566 121 C HN 0.982 nan 8.230 nan 0.000 0.615 122 A N 3.582 126.424 122.820 0.036 0.000 2.366 122 A HA 0.523 4.843 4.320 0.001 0.000 0.249 122 A C 0.217 177.862 177.584 0.102 0.000 1.084 122 A CA 0.131 52.197 52.037 0.048 0.000 0.794 122 A CB 0.255 19.273 19.000 0.030 0.000 1.034 122 A HN 1.075 nan 8.150 nan 0.000 0.491 123 Q N 1.105 120.892 119.800 -0.022 0.000 2.664 123 Q HA 0.241 4.581 4.340 0.001 0.000 0.223 123 Q C -0.133 175.805 176.000 -0.103 0.000 1.298 123 Q CA 0.299 55.961 55.803 -0.236 0.000 0.965 123 Q CB -0.665 27.887 28.738 -0.310 0.000 1.510 123 Q HN 0.710 nan 8.270 nan 0.000 0.567 124 Y N 1.028 121.368 120.300 0.068 0.000 2.529 124 Y HA 0.272 4.823 4.550 0.001 0.000 0.290 124 Y C -0.425 175.866 175.900 0.652 0.000 1.177 124 Y CA -1.039 57.243 58.100 0.303 0.000 1.305 124 Y CB -0.322 38.183 38.460 0.075 0.000 1.047 124 Y HN 0.415 nan 8.280 nan 0.000 0.522 125 W N -0.110 121.121 121.300 -0.114 0.000 2.962 125 W HA 0.765 5.425 4.660 0.001 0.000 0.341 125 W C -3.275 173.182 176.519 -0.103 0.000 1.155 125 W CA -3.406 53.901 57.345 -0.063 0.000 1.165 125 W CB 0.631 29.933 29.460 -0.263 0.000 1.435 125 W HN -0.376 nan 8.180 nan 0.000 0.546 126 P HA 0.046 nan 4.420 nan 0.000 0.267 126 P C 0.175 177.362 177.300 -0.189 0.000 1.209 126 P CA 0.312 63.332 63.100 -0.132 0.000 0.763 126 P CB 1.004 32.678 31.700 -0.043 0.000 0.816 127 Q N 1.549 121.187 119.800 -0.269 0.000 2.331 127 Q HA -0.001 4.339 4.340 0.001 0.000 0.203 127 Q C -0.033 175.925 176.000 -0.070 0.000 0.944 127 Q CA 1.020 56.702 55.803 -0.200 0.000 0.892 127 Q CB 0.074 28.673 28.738 -0.232 0.000 0.983 127 Q HN 0.465 nan 8.270 nan 0.000 0.482 128 K N 0.094 120.452 120.400 -0.070 0.000 2.376 128 K HA 0.173 4.493 4.320 0.001 0.000 0.257 128 K C -0.282 176.298 176.600 -0.033 0.000 0.939 128 K CA -0.363 55.898 56.287 -0.043 0.000 0.809 128 K CB 1.816 34.284 32.500 -0.054 0.000 1.121 128 K HN -0.163 nan 8.250 nan 0.000 0.425 129 E N 1.772 121.961 120.200 -0.018 0.000 2.086 129 E HA -0.284 4.067 4.350 0.001 0.000 0.200 129 E C 1.496 178.078 176.600 -0.030 0.000 1.012 129 E CA 1.857 58.246 56.400 -0.017 0.000 0.812 129 E CB 0.107 29.800 29.700 -0.012 0.000 0.743 129 E HN 0.654 nan 8.360 nan 0.000 0.453 130 E N 0.757 120.938 120.200 -0.032 0.000 2.478 130 E HA -0.128 4.222 4.350 0.001 0.000 0.198 130 E C 0.234 176.805 176.600 -0.049 0.000 1.046 130 E CA 0.688 57.065 56.400 -0.037 0.000 0.870 130 E CB 0.043 29.723 29.700 -0.033 0.000 0.818 130 E HN 0.019 nan 8.360 nan 0.000 0.527 131 K N 2.445 122.810 120.400 -0.058 0.000 2.562 131 K HA 0.054 4.375 4.320 0.001 0.000 0.206 131 K C -0.156 176.389 176.600 -0.091 0.000 1.033 131 K CA -0.440 55.802 56.287 -0.074 0.000 1.029 131 K CB 0.665 33.118 32.500 -0.078 0.000 1.393 131 K HN 0.097 nan 8.250 nan 0.000 0.539 132 E N 4.032 124.175 120.200 -0.094 0.000 2.369 132 E HA 0.136 4.487 4.350 0.001 0.000 0.255 132 E C -0.286 176.213 176.600 -0.169 0.000 1.172 132 E CA -0.344 55.986 56.400 -0.117 0.000 0.932 132 E CB 0.855 30.493 29.700 -0.104 0.000 1.040 132 E HN 0.448 nan 8.360 nan 0.000 0.454 133 M N 0.089 119.547 119.600 -0.236 0.000 2.535 133 M HA 0.549 5.030 4.480 0.001 0.000 0.314 133 M C -0.920 175.053 176.300 -0.544 0.000 1.153 133 M CA -1.165 53.906 55.300 -0.382 0.000 0.924 133 M CB 1.820 34.158 32.600 -0.436 0.000 1.710 133 M HN 0.194 nan 8.290 nan 0.000 0.451 134 I N 2.730 122.976 120.570 -0.540 0.000 2.433 134 I HA 0.442 4.613 4.170 0.001 0.000 0.292 134 I C -1.302 174.469 176.117 -0.576 0.000 1.001 134 I CA -0.627 60.398 61.300 -0.457 0.000 1.119 134 I CB 1.279 39.148 38.000 -0.219 0.000 1.289 134 I HN 0.679 nan 8.210 nan 0.000 0.438 135 F N 4.607 124.552 119.950 -0.008 0.000 2.303 135 F HA 0.356 4.883 4.527 0.001 0.000 0.368 135 F C 1.650 177.449 175.800 -0.001 0.000 1.105 135 F CA -0.537 57.474 58.000 0.017 0.000 1.153 135 F CB 0.562 39.605 39.000 0.071 0.000 1.362 135 F HN 0.432 nan 8.300 nan 0.000 0.511 136 E N 1.711 121.964 120.200 0.089 0.000 2.049 136 E HA -0.237 4.113 4.350 0.001 0.000 0.198 136 E C 1.754 178.398 176.600 0.073 0.000 1.007 136 E CA 1.921 58.353 56.400 0.053 0.000 0.809 136 E CB -0.319 29.396 29.700 0.024 0.000 0.749 136 E HN 0.684 nan 8.360 nan 0.000 0.450 137 D N 0.710 121.163 120.400 0.089 0.000 2.158 137 D HA -0.160 4.480 4.640 0.001 0.000 0.197 137 D C 1.692 178.048 176.300 0.094 0.000 0.995 137 D CA 2.197 56.247 54.000 0.084 0.000 0.846 137 D CB -0.868 39.978 40.800 0.077 0.000 0.941 137 D HN 0.318 nan 8.370 nan 0.000 0.456 138 T N -4.347 110.275 114.554 0.113 0.000 3.092 138 T HA 0.151 4.502 4.350 0.001 0.000 0.258 138 T C 0.439 175.172 174.700 0.055 0.000 1.031 138 T CA -0.084 62.072 62.100 0.094 0.000 0.925 138 T CB -0.565 68.367 68.868 0.107 0.000 1.036 138 T HN 0.078 nan 8.240 nan 0.000 0.544 139 N N 0.842 119.578 118.700 0.059 0.000 2.688 139 N HA -0.128 4.612 4.740 0.001 0.000 0.258 139 N C -1.034 174.462 175.510 -0.022 0.000 1.016 139 N CA 0.411 53.468 53.050 0.011 0.000 0.747 139 N CB -1.722 36.753 38.487 -0.020 0.000 0.895 139 N HN 0.706 nan 8.380 nan 0.000 0.543 140 L N -0.525 120.737 121.223 0.065 0.000 2.371 140 L HA 0.563 4.904 4.340 0.001 0.000 0.262 140 L C 0.131 177.056 176.870 0.093 0.000 1.006 140 L CA -0.919 53.954 54.840 0.055 0.000 0.818 140 L CB 2.200 44.349 42.059 0.151 0.000 1.354 140 L HN 0.107 nan 8.230 nan 0.000 0.415 141 K N 2.037 122.437 120.400 -0.000 0.000 2.422 141 K HA 0.746 5.066 4.320 0.001 0.000 0.251 141 K C -2.096 174.460 176.600 -0.073 0.000 0.933 141 K CA -0.625 55.615 56.287 -0.078 0.000 0.798 141 K CB 2.693 35.137 32.500 -0.095 0.000 1.238 141 K HN 0.432 nan 8.250 nan 0.000 0.428 142 L N 1.698 122.843 121.223 -0.130 0.000 2.422 142 L HA 0.595 4.936 4.340 0.001 0.000 0.264 142 L C -1.619 175.175 176.870 -0.128 0.000 0.984 142 L CA 0.116 54.864 54.840 -0.153 0.000 0.819 142 L CB 2.596 44.508 42.059 -0.246 0.000 1.330 142 L HN 0.740 nan 8.230 nan 0.000 0.410 143 T N 4.361 118.857 114.554 -0.097 0.000 2.916 143 T HA 0.472 4.823 4.350 0.001 0.000 0.298 143 T C -1.296 173.383 174.700 -0.036 0.000 1.031 143 T CA -0.386 61.677 62.100 -0.062 0.000 0.993 143 T CB 1.562 70.401 68.868 -0.049 0.000 1.045 143 T HN 0.610 nan 8.240 nan 0.000 0.454 144 L N 4.467 125.683 121.223 -0.012 0.000 2.313 144 L HA 0.382 4.723 4.340 0.001 0.000 0.282 144 L C 0.425 177.295 176.870 0.001 0.000 1.092 144 L CA -0.009 54.840 54.840 0.016 0.000 0.831 144 L CB -0.112 41.978 42.059 0.052 0.000 1.159 144 L HN 0.602 nan 8.230 nan 0.000 0.442 145 I N 2.279 122.848 120.570 -0.002 0.000 2.729 145 I HA 0.168 4.338 4.170 0.001 0.000 0.256 145 I C 0.903 177.020 176.117 -0.000 0.000 1.115 145 I CA 1.025 62.323 61.300 -0.003 0.000 1.446 145 I CB -0.762 37.236 38.000 -0.003 0.000 1.176 145 I HN 0.791 nan 8.210 nan 0.000 0.446 146 S N 0.043 115.742 115.700 -0.001 0.000 2.638 146 S HA 0.650 5.121 4.470 0.001 0.000 0.274 146 S C -0.866 173.736 174.600 0.003 0.000 1.157 146 S CA -0.684 57.517 58.200 0.001 0.000 0.826 146 S CB 3.211 66.411 63.200 -0.001 0.000 1.139 146 S HN 0.207 nan 8.310 nan 0.000 0.474 147 E N 0.055 120.260 120.200 0.008 0.000 2.311 147 E HA 0.370 4.721 4.350 0.001 0.000 0.281 147 E C -2.445 174.161 176.600 0.010 0.000 0.905 147 E CA -0.288 56.121 56.400 0.016 0.000 0.778 147 E CB 1.714 31.436 29.700 0.038 0.000 1.240 147 E HN 0.635 nan 8.360 nan 0.000 0.410 148 D N 5.410 125.816 120.400 0.010 0.000 2.438 148 D HA 0.288 4.929 4.640 0.001 0.000 0.257 148 D C -0.771 175.514 176.300 -0.026 0.000 1.148 148 D CA -0.393 53.606 54.000 -0.002 0.000 0.902 148 D CB 0.506 41.314 40.800 0.014 0.000 1.062 148 D HN 0.426 nan 8.370 nan 0.000 0.518 149 I N 4.151 124.695 120.570 -0.044 0.000 2.436 149 I HA 0.136 4.307 4.170 0.001 0.000 0.289 149 I C 0.975 176.998 176.117 -0.156 0.000 1.083 149 I CA -0.026 61.223 61.300 -0.084 0.000 1.372 149 I CB 0.416 38.378 38.000 -0.063 0.000 1.408 149 I HN 0.122 nan 8.210 nan 0.000 0.516 150 K N 3.374 123.614 120.400 -0.267 0.000 2.354 150 K HA 0.335 4.655 4.320 0.001 0.000 0.238 150 K C 0.997 177.366 176.600 -0.384 0.000 1.068 150 K CA -0.687 55.388 56.287 -0.353 0.000 0.925 150 K CB 1.213 33.382 32.500 -0.552 0.000 1.286 150 K HN 0.402 nan 8.250 nan 0.000 0.500 151 S N -0.194 115.238 115.700 -0.446 0.000 2.353 151 S HA -0.167 4.303 4.470 0.001 0.000 0.222 151 S C 1.453 175.616 174.600 -0.729 0.000 1.035 151 S CA 1.715 59.542 58.200 -0.621 0.000 1.025 151 S CB -0.161 62.536 63.200 -0.839 0.000 0.902 151 S HN 0.528 nan 8.310 nan 0.000 0.440 152 Y N -0.044 120.105 120.300 -0.252 0.000 2.442 152 Y HA 0.352 4.902 4.550 0.001 0.000 0.250 152 Y C 0.310 175.947 175.900 -0.439 0.000 1.113 152 Y CA -0.696 57.198 58.100 -0.343 0.000 1.273 152 Y CB 0.101 38.400 38.460 -0.268 0.000 1.138 152 Y HN 0.523 nan 8.280 nan 0.000 0.522 153 Y N -3.724 116.452 120.300 -0.207 0.000 2.689 153 Y HA 0.750 5.301 4.550 0.001 0.000 0.333 153 Y C -1.040 174.866 175.900 0.009 0.000 1.208 153 Y CA -1.838 56.184 58.100 -0.129 0.000 1.055 153 Y CB 1.022 39.519 38.460 0.061 0.000 1.304 153 Y HN -0.316 nan 8.280 nan 0.000 0.455 154 T N 2.062 116.758 114.554 0.237 0.000 2.861 154 T HA 0.626 4.976 4.350 0.001 0.000 0.287 154 T C -1.355 173.538 174.700 0.320 0.000 1.003 154 T CA -0.699 61.494 62.100 0.156 0.000 0.977 154 T CB 1.711 70.629 68.868 0.083 0.000 0.996 154 T HN 0.613 nan 8.240 nan 0.000 0.448 155 V N 4.160 124.196 119.914 0.203 0.000 2.459 155 V HA 0.606 4.726 4.120 0.001 0.000 0.295 155 V C 0.014 176.086 176.094 -0.036 0.000 1.029 155 V CA -0.848 61.489 62.300 0.061 0.000 0.874 155 V CB 1.563 33.446 31.823 0.099 0.000 0.985 155 V HN 0.721 nan 8.190 nan 0.000 0.438 156 R N 2.943 123.367 120.500 -0.128 0.000 2.807 156 R HA 0.603 4.944 4.340 0.001 0.000 0.276 156 R C -1.045 175.180 176.300 -0.125 0.000 0.979 156 R CA -0.820 55.221 56.100 -0.098 0.000 0.928 156 R CB 2.603 32.828 30.300 -0.125 0.000 1.191 156 R HN 0.667 nan 8.270 nan 0.000 0.471 157 Q N 2.309 122.068 119.800 -0.069 0.000 2.322 157 Q HA 0.506 4.846 4.340 0.001 0.000 0.265 157 Q C -1.281 174.702 176.000 -0.028 0.000 0.985 157 Q CA -0.510 55.263 55.803 -0.050 0.000 0.849 157 Q CB 1.422 30.143 28.738 -0.029 0.000 1.274 157 Q HN 0.446 nan 8.270 nan 0.000 0.449 158 L N 1.578 122.792 121.223 -0.014 0.000 2.283 158 L HA 0.625 4.965 4.340 0.001 0.000 0.259 158 L C -0.674 176.190 176.870 -0.010 0.000 1.027 158 L CA -0.822 54.006 54.840 -0.020 0.000 0.828 158 L CB 2.253 44.289 42.059 -0.037 0.000 1.380 158 L HN 0.582 nan 8.230 nan 0.000 0.425 159 E N 1.492 121.675 120.200 -0.027 0.000 2.244 159 E HA 0.448 4.799 4.350 0.001 0.000 0.260 159 E C -1.889 174.703 176.600 -0.014 0.000 0.884 159 E CA -0.718 55.684 56.400 0.003 0.000 0.777 159 E CB 2.287 31.992 29.700 0.008 0.000 1.197 159 E HN 0.369 nan 8.360 nan 0.000 0.416 160 L N 4.058 125.314 121.223 0.055 0.000 2.307 160 L HA 0.487 4.827 4.340 0.001 0.000 0.284 160 L C -0.969 176.002 176.870 0.167 0.000 1.023 160 L CA -0.163 54.722 54.840 0.076 0.000 0.810 160 L CB 1.565 43.732 42.059 0.180 0.000 1.231 160 L HN 0.615 nan 8.230 nan 0.000 0.423 161 E N 3.778 123.981 120.200 0.005 0.000 2.234 161 E HA 0.245 4.596 4.350 0.001 0.000 0.266 161 E C -1.257 175.143 176.600 -0.334 0.000 0.877 161 E CA -0.786 55.560 56.400 -0.089 0.000 0.758 161 E CB 1.212 30.886 29.700 -0.045 0.000 1.170 161 E HN 0.625 nan 8.360 nan 0.000 0.415 162 N N 5.659 123.977 118.700 -0.637 0.000 2.402 162 N HA 0.074 4.814 4.740 0.001 0.000 0.252 162 N C 0.861 176.191 175.510 -0.299 0.000 1.118 162 N CA 0.045 52.671 53.050 -0.707 0.000 0.945 162 N CB 0.632 38.501 38.487 -1.030 0.000 1.147 162 N HN 0.705 nan 8.380 nan 0.000 0.495 163 L N 2.229 123.332 121.223 -0.201 0.000 2.265 163 L HA -0.149 4.191 4.340 0.001 0.000 0.215 163 L C 1.816 178.638 176.870 -0.081 0.000 1.117 163 L CA 0.986 55.761 54.840 -0.109 0.000 0.782 163 L CB -0.374 41.639 42.059 -0.078 0.000 0.914 163 L HN 0.484 nan 8.230 nan 0.000 0.441 164 T N -1.500 112.998 114.554 -0.094 0.000 2.821 164 T HA -0.116 4.234 4.350 0.001 0.000 0.267 164 T C 1.740 176.423 174.700 -0.028 0.000 1.046 164 T CA 1.852 63.922 62.100 -0.051 0.000 1.139 164 T CB -0.151 68.689 68.868 -0.046 0.000 0.871 164 T HN 0.537 nan 8.240 nan 0.000 0.454 165 T N -1.721 112.812 114.554 -0.035 0.000 3.040 165 T HA 0.267 4.617 4.350 0.001 0.000 0.266 165 T C 0.783 175.496 174.700 0.021 0.000 1.005 165 T CA -0.075 62.033 62.100 0.014 0.000 0.906 165 T CB 0.127 69.035 68.868 0.066 0.000 1.082 165 T HN 0.176 nan 8.240 nan 0.000 0.531 166 Q N 0.479 120.272 119.800 -0.012 0.000 2.284 166 Q HA -0.216 4.124 4.340 0.001 0.000 0.205 166 Q C 0.177 176.203 176.000 0.043 0.000 0.682 166 Q CA 1.587 57.390 55.803 0.001 0.000 1.401 166 Q CB -1.753 26.991 28.738 0.011 0.000 1.643 166 Q HN 0.895 nan 8.270 nan 0.000 0.717 167 E N 0.592 120.846 120.200 0.091 0.000 2.408 167 E HA 0.323 4.674 4.350 0.001 0.000 0.259 167 E C -0.032 176.728 176.600 0.268 0.000 1.110 167 E CA 0.745 57.272 56.400 0.212 0.000 0.929 167 E CB 0.673 30.597 29.700 0.374 0.000 0.971 167 E HN 0.248 nan 8.360 nan 0.000 0.438 168 T N 0.917 115.659 114.554 0.313 0.000 2.894 168 T HA 0.655 5.005 4.350 0.001 0.000 0.309 168 T C -0.698 174.164 174.700 0.270 0.000 1.208 168 T CA -1.016 61.264 62.100 0.299 0.000 1.016 168 T CB 1.478 70.431 68.868 0.142 0.000 1.192 168 T HN 0.529 nan 8.240 nan 0.000 0.491 169 R N 0.378 121.036 120.500 0.265 0.000 2.808 169 R HA 0.548 4.888 4.340 0.001 0.000 0.272 169 R C -1.119 175.242 176.300 0.101 0.000 0.995 169 R CA -0.996 55.177 56.100 0.121 0.000 0.917 169 R CB 2.231 32.538 30.300 0.012 0.000 1.217 169 R HN 0.819 nan 8.270 nan 0.000 0.471 170 E N 2.976 123.208 120.200 0.053 0.000 2.146 170 E HA 0.221 4.571 4.350 0.001 0.000 0.282 170 E C -0.764 175.858 176.600 0.036 0.000 0.989 170 E CA -0.470 55.954 56.400 0.040 0.000 0.799 170 E CB 0.807 30.522 29.700 0.025 0.000 1.088 170 E HN 0.298 nan 8.360 nan 0.000 0.397 171 I N 5.877 126.484 120.570 0.061 0.000 2.378 171 I HA 0.276 4.446 4.170 0.001 0.000 0.291 171 I C 0.043 176.202 176.117 0.071 0.000 0.992 171 I CA -0.811 60.549 61.300 0.100 0.000 1.154 171 I CB 1.257 39.392 38.000 0.225 0.000 1.315 171 I HN 0.541 nan 8.210 nan 0.000 0.448 172 L N 5.774 127.024 121.223 0.045 0.000 2.292 172 L HA 0.357 4.697 4.340 0.001 0.000 0.284 172 L C 0.112 176.928 176.870 -0.089 0.000 1.065 172 L CA -0.376 54.407 54.840 -0.095 0.000 0.806 172 L CB 0.771 42.777 42.059 -0.088 0.000 1.175 172 L HN 0.506 nan 8.230 nan 0.000 0.431 173 H N 4.220 123.074 119.070 -0.359 0.000 2.539 173 H HA 0.377 4.933 4.556 0.001 0.000 0.332 173 H C -1.616 173.477 175.328 -0.392 0.000 1.031 173 H CA -0.569 55.343 56.048 -0.228 0.000 1.206 173 H CB 1.213 30.845 29.762 -0.216 0.000 1.446 173 H HN 0.350 nan 8.280 nan 0.000 0.496 174 F N 4.582 124.489 119.950 -0.072 0.000 2.382 174 F HA 0.192 4.720 4.527 0.001 0.000 0.361 174 F C 0.405 176.372 175.800 0.279 0.000 1.109 174 F CA -0.606 57.483 58.000 0.147 0.000 1.031 174 F CB 0.821 39.782 39.000 -0.065 0.000 1.234 174 F HN 0.553 nan 8.300 nan 0.000 0.445 175 H N 3.792 123.097 119.070 0.393 0.000 2.623 175 H HA 0.214 4.771 4.556 0.001 0.000 0.299 175 H C -1.326 174.138 175.328 0.225 0.000 1.052 175 H CA -0.896 55.294 56.048 0.236 0.000 1.231 175 H CB 0.686 30.559 29.762 0.185 0.000 1.389 175 H HN 0.653 nan 8.280 nan 0.000 0.469 176 Y N 5.236 125.574 120.300 0.064 0.000 2.452 176 Y HA 0.023 4.573 4.550 0.001 0.000 0.348 176 Y C 1.201 177.122 175.900 0.036 0.000 0.985 176 Y CA 0.019 57.965 58.100 -0.255 0.000 1.214 176 Y CB 0.965 38.980 38.460 -0.742 0.000 1.136 176 Y HN 0.729 nan 8.280 nan 0.000 0.523 177 T N -1.345 113.087 114.554 -0.203 0.000 3.081 177 T HA -0.027 4.323 4.350 0.001 0.000 0.255 177 T C 0.823 175.533 174.700 0.017 0.000 1.113 177 T CA 0.738 62.742 62.100 -0.160 0.000 1.082 177 T CB -0.336 68.344 68.868 -0.313 0.000 0.939 177 T HN 0.632 nan 8.240 nan 0.000 0.506 178 T N -1.456 113.120 114.554 0.037 0.000 3.256 178 T HA 0.321 4.671 4.350 0.001 0.000 0.249 178 T C -0.939 174.012 174.700 0.418 0.000 0.975 178 T CA -0.847 61.363 62.100 0.184 0.000 1.011 178 T CB -0.533 68.417 68.868 0.136 0.000 1.127 178 T HN 0.380 nan 8.240 nan 0.000 0.543 179 W N 3.871 125.307 121.300 0.227 0.000 2.466 179 W HA 0.465 5.125 4.660 0.001 0.000 0.303 179 W C -3.036 173.493 176.519 0.017 0.000 0.999 179 W CA -3.374 54.022 57.345 0.085 0.000 1.437 179 W CB 1.462 30.915 29.460 -0.011 0.000 1.274 179 W HN 0.174 nan 8.180 nan 0.000 0.417 180 P HA 0.037 nan 4.420 nan 0.000 0.272 180 P C 0.023 177.383 177.300 0.099 0.000 1.223 180 P CA 0.292 63.501 63.100 0.183 0.000 0.784 180 P CB 0.901 32.691 31.700 0.150 0.000 0.923 181 D N 2.042 122.454 120.400 0.019 0.000 2.455 181 D HA -0.073 4.568 4.640 0.001 0.000 0.241 181 D C 0.051 176.352 176.300 0.002 0.000 1.138 181 D CA -0.163 53.751 54.000 -0.143 0.000 0.877 181 D CB -0.100 40.643 40.800 -0.095 0.000 1.187 181 D HN 0.352 nan 8.370 nan 0.000 0.451 182 F N -0.203 119.725 119.950 -0.037 0.000 2.973 182 F HA -0.191 4.337 4.527 0.001 0.000 0.299 182 F C 1.246 177.056 175.800 0.016 0.000 0.737 182 F CA 1.125 59.112 58.000 -0.021 0.000 1.151 182 F CB -1.591 37.395 39.000 -0.024 0.000 1.440 182 F HN 0.664 nan 8.300 nan 0.000 0.367 183 G N -0.692 108.215 108.800 0.177 0.000 2.938 183 G HA2 0.752 4.712 3.960 0.001 0.000 0.258 183 G HA3 0.752 4.712 3.960 0.001 0.000 0.258 183 G C -0.471 174.542 174.900 0.189 0.000 1.356 183 G CA -0.072 45.120 45.100 0.153 0.000 1.052 183 G HN 0.651 nan 8.290 nan 0.000 0.550 184 V N -3.112 116.730 119.914 -0.120 0.000 3.113 184 V HA 0.776 4.896 4.120 0.001 0.000 0.316 184 V C -2.719 172.695 176.094 -1.134 0.000 1.125 184 V CA -2.461 59.423 62.300 -0.694 0.000 1.026 184 V CB 1.589 32.941 31.823 -0.785 0.000 1.080 184 V HN 0.527 nan 8.190 nan 0.000 0.444 185 P HA 0.217 nan 4.420 nan 0.000 0.274 185 P C 0.763 177.716 177.300 -0.579 0.000 1.260 185 P CA -0.159 62.178 63.100 -1.272 0.000 0.793 185 P CB 0.518 31.368 31.700 -1.416 0.000 1.048 186 E N -0.195 119.877 120.200 -0.213 0.000 2.070 186 E HA -0.124 4.227 4.350 0.001 0.000 0.197 186 E C 0.570 177.064 176.600 -0.176 0.000 1.004 186 E CA 1.709 58.008 56.400 -0.167 0.000 0.805 186 E CB -0.178 29.349 29.700 -0.289 0.000 0.744 186 E HN 0.608 nan 8.360 nan 0.000 0.451 187 S N -3.298 112.313 115.700 -0.148 0.000 2.615 187 S HA 0.312 4.782 4.470 0.001 0.000 0.268 187 S C -2.625 172.066 174.600 0.151 0.000 1.146 187 S CA -1.073 57.122 58.200 -0.009 0.000 0.818 187 S CB 1.870 65.016 63.200 -0.090 0.000 1.111 187 S HN -0.296 nan 8.310 nan 0.000 0.465 188 P HA 0.037 nan 4.420 nan 0.000 0.215 188 P C 1.770 179.063 177.300 -0.012 0.000 1.157 188 P CA 2.307 65.368 63.100 -0.065 0.000 0.863 188 P CB -0.289 31.235 31.700 -0.293 0.000 0.787 189 A N -0.432 122.346 122.820 -0.069 0.000 1.884 189 A HA -0.290 4.030 4.320 0.001 0.000 0.219 189 A C 2.542 180.102 177.584 -0.039 0.000 1.197 189 A CA 2.668 54.654 52.037 -0.085 0.000 0.637 189 A CB -1.804 17.150 19.000 -0.077 0.000 0.827 189 A HN 0.209 nan 8.150 nan 0.000 0.450 190 S N -1.628 114.045 115.700 -0.045 0.000 2.359 190 S HA -0.208 4.262 4.470 0.001 0.000 0.223 190 S C 1.779 176.488 174.600 0.180 0.000 1.039 190 S CA 1.917 60.106 58.200 -0.017 0.000 1.042 190 S CB -0.550 62.458 63.200 -0.319 0.000 0.915 190 S HN 0.643 nan 8.310 nan 0.000 0.439 191 F N 1.897 121.855 119.950 0.014 0.000 2.102 191 F HA -0.005 4.522 4.527 0.001 0.000 0.298 191 F C 1.897 177.665 175.800 -0.052 0.000 1.105 191 F CA 1.576 59.555 58.000 -0.035 0.000 1.239 191 F CB -0.485 38.484 39.000 -0.053 0.000 0.991 191 F HN 0.195 nan 8.300 nan 0.000 0.474 192 L N 0.394 121.471 121.223 -0.243 0.000 2.083 192 L HA -0.268 4.072 4.340 0.001 0.000 0.209 192 L C 2.525 178.967 176.870 -0.713 0.000 1.083 192 L CA 1.635 56.087 54.840 -0.646 0.000 0.752 192 L CB -0.965 40.794 42.059 -0.501 0.000 0.899 192 L HN 0.364 nan 8.230 nan 0.000 0.433 193 N N 0.312 118.869 118.700 -0.238 0.000 2.120 193 N HA -0.243 4.497 4.740 0.001 0.000 0.188 193 N C 2.031 177.503 175.510 -0.064 0.000 1.024 193 N CA 1.399 54.446 53.050 -0.005 0.000 0.852 193 N CB -0.023 38.561 38.487 0.161 0.000 1.003 193 N HN 0.227 nan 8.380 nan 0.000 0.424 194 F N 1.810 121.570 119.950 -0.316 0.000 2.102 194 F HA -0.152 4.376 4.527 0.001 0.000 0.298 194 F C 2.260 177.802 175.800 -0.431 0.000 1.105 194 F CA 0.879 58.566 58.000 -0.522 0.000 1.239 194 F CB -0.696 38.121 39.000 -0.306 0.000 0.991 194 F HN 0.033 nan 8.300 nan 0.000 0.474 195 L N -0.251 120.679 121.223 -0.489 0.000 2.042 195 L HA -0.196 4.144 4.340 0.001 0.000 0.210 195 L C 2.047 178.677 176.870 -0.399 0.000 1.076 195 L CA 1.884 56.389 54.840 -0.557 0.000 0.749 195 L CB -1.290 40.282 42.059 -0.811 0.000 0.893 195 L HN 0.117 nan 8.230 nan 0.000 0.432 196 F N -0.011 119.785 119.950 -0.257 0.000 2.234 196 F HA -0.106 4.422 4.527 0.001 0.000 0.299 196 F C 2.381 178.068 175.800 -0.189 0.000 1.087 196 F CA 0.833 58.735 58.000 -0.164 0.000 1.340 196 F CB -0.959 38.001 39.000 -0.066 0.000 1.031 196 F HN 0.065 nan 8.300 nan 0.000 0.500 197 K N 0.262 120.615 120.400 -0.078 0.000 2.097 197 K HA -0.072 4.248 4.320 0.001 0.000 0.206 197 K C 2.240 178.617 176.600 -0.371 0.000 1.049 197 K CA 0.980 57.192 56.287 -0.125 0.000 0.933 197 K CB -0.819 31.620 32.500 -0.100 0.000 0.717 197 K HN 0.176 nan 8.250 nan 0.000 0.442 198 V N 1.128 120.596 119.914 -0.743 0.000 2.379 198 V HA -0.188 3.933 4.120 0.001 0.000 0.245 198 V C 2.445 178.285 176.094 -0.424 0.000 1.044 198 V CA 1.452 63.133 62.300 -1.030 0.000 1.036 198 V CB -0.412 30.823 31.823 -0.979 0.000 0.664 198 V HN 0.272 nan 8.190 nan 0.000 0.453 199 R N 0.739 121.109 120.500 -0.218 0.000 2.070 199 R HA -0.194 4.146 4.340 0.001 0.000 0.232 199 R C 2.397 178.675 176.300 -0.036 0.000 1.138 199 R CA 1.885 57.943 56.100 -0.070 0.000 0.936 199 R CB -0.517 29.802 30.300 0.032 0.000 0.839 199 R HN 0.803 nan 8.270 nan 0.000 0.429 200 E N 0.925 121.115 120.200 -0.016 0.000 2.267 200 E HA -0.175 4.176 4.350 0.001 0.000 0.197 200 E C 1.536 178.156 176.600 0.034 0.000 0.998 200 E CA 1.545 57.953 56.400 0.013 0.000 0.830 200 E CB -0.182 29.535 29.700 0.028 0.000 0.751 200 E HN 0.290 nan 8.360 nan 0.000 0.491 201 S N -0.148 115.571 115.700 0.032 0.000 2.522 201 S HA 0.145 4.615 4.470 0.001 0.000 0.227 201 S C 1.783 176.438 174.600 0.091 0.000 0.986 201 S CA 0.511 58.774 58.200 0.104 0.000 0.929 201 S CB -0.123 63.219 63.200 0.237 0.000 0.769 201 S HN 0.640 nan 8.310 nan 0.000 0.529 202 G N 0.609 109.448 108.800 0.065 0.000 2.205 202 G HA2 -0.334 3.627 3.960 0.001 0.000 0.261 202 G HA3 -0.334 3.627 3.960 0.001 0.000 0.261 202 G C 1.035 176.011 174.900 0.127 0.000 0.980 202 G CA 0.548 45.712 45.100 0.106 0.000 0.632 202 G HN 0.648 nan 8.290 nan 0.000 0.533 203 S N -0.064 115.670 115.700 0.057 0.000 2.419 203 S HA 0.002 4.472 4.470 0.001 0.000 0.235 203 S C 2.090 176.725 174.600 0.058 0.000 1.019 203 S CA 1.404 59.620 58.200 0.026 0.000 0.982 203 S CB -0.151 63.096 63.200 0.078 0.000 0.789 203 S HN 0.554 nan 8.310 nan 0.000 0.490 204 L N 1.610 122.859 121.223 0.044 0.000 2.567 204 L HA 0.143 4.484 4.340 0.001 0.000 0.225 204 L C 1.078 177.955 176.870 0.011 0.000 1.119 204 L CA -0.217 54.632 54.840 0.015 0.000 0.871 204 L CB -0.461 41.593 42.059 -0.009 0.000 1.036 204 L HN 0.221 nan 8.230 nan 0.000 0.459 205 S N -0.123 115.619 115.700 0.069 0.000 2.568 205 S HA 0.104 4.574 4.470 0.001 0.000 0.282 205 S C -1.673 172.922 174.600 -0.007 0.000 1.338 205 S CA -0.946 57.271 58.200 0.029 0.000 1.045 205 S CB 0.671 63.894 63.200 0.038 0.000 0.873 205 S HN -0.075 nan 8.310 nan 0.000 0.516 206 P HA -0.031 nan 4.420 nan 0.000 0.225 206 P C 1.030 178.265 177.300 -0.108 0.000 1.148 206 P CA 0.860 63.917 63.100 -0.073 0.000 0.779 206 P CB 0.025 31.683 31.700 -0.070 0.000 0.780 207 E N -1.485 118.603 120.200 -0.188 0.000 2.085 207 E HA -0.167 4.184 4.350 0.001 0.000 0.194 207 E C 0.774 177.166 176.600 -0.346 0.000 0.994 207 E CA 0.965 57.170 56.400 -0.325 0.000 0.801 207 E CB -0.227 29.157 29.700 -0.528 0.000 0.743 207 E HN 0.504 nan 8.360 nan 0.000 0.453 208 H N -0.942 118.104 119.070 -0.041 0.000 2.530 208 H HA 0.347 4.903 4.556 0.001 0.000 0.342 208 H C 0.571 175.865 175.328 -0.057 0.000 1.312 208 H CA -0.262 55.757 56.048 -0.048 0.000 1.376 208 H CB 0.219 29.962 29.762 -0.032 0.000 1.692 208 H HN 0.088 nan 8.280 nan 0.000 0.622 209 G N 0.291 109.140 108.800 0.081 0.000 2.667 209 G HA2 0.200 4.160 3.960 0.001 0.000 0.250 209 G HA3 0.200 4.160 3.960 0.001 0.000 0.250 209 G C -2.418 172.485 174.900 0.004 0.000 1.212 209 G CA -0.861 44.243 45.100 0.006 0.000 0.874 209 G HN 0.306 nan 8.290 nan 0.000 0.561 210 P HA 0.112 nan 4.420 nan 0.000 0.268 210 P C 0.321 177.619 177.300 -0.003 0.000 1.205 210 P CA -0.443 62.635 63.100 -0.038 0.000 0.771 210 P CB 0.963 32.631 31.700 -0.053 0.000 0.858 211 V N 4.741 124.672 119.914 0.028 0.000 2.763 211 V HA 0.006 4.127 4.120 0.001 0.000 0.306 211 V C -0.183 175.960 176.094 0.082 0.000 1.059 211 V CA 0.137 62.481 62.300 0.074 0.000 1.138 211 V CB 0.581 32.485 31.823 0.135 0.000 0.940 211 V HN 0.157 nan 8.190 nan 0.000 0.489 212 V N 7.422 127.363 119.914 0.044 0.000 2.383 212 V HA 0.364 4.484 4.120 0.001 0.000 0.275 212 V C -0.010 176.123 176.094 0.065 0.000 1.036 212 V CA -0.270 62.040 62.300 0.018 0.000 0.889 212 V CB 1.396 33.162 31.823 -0.095 0.000 0.985 212 V HN 0.684 nan 8.190 nan 0.000 0.459 213 V N 5.912 125.863 119.914 0.061 0.000 2.495 213 V HA 0.662 4.782 4.120 0.001 0.000 0.298 213 V C -0.436 175.667 176.094 0.014 0.000 1.031 213 V CA -0.531 61.760 62.300 -0.015 0.000 0.871 213 V CB 1.608 33.427 31.823 -0.006 0.000 0.988 213 V HN 1.178 nan 8.190 nan 0.000 0.432 214 H N 2.309 121.302 119.070 -0.128 0.000 3.017 214 H HA 0.841 5.397 4.556 0.001 0.000 0.346 214 H C -0.328 174.891 175.328 -0.181 0.000 1.286 214 H CA -0.260 55.704 56.048 -0.140 0.000 1.120 214 H CB 1.467 31.149 29.762 -0.134 0.000 1.860 214 H HN 0.755 nan 8.280 nan 0.000 0.542 215 C N -0.274 118.958 119.300 -0.113 0.000 4.352 215 C HA 0.634 5.094 4.460 0.001 0.000 0.272 215 C C 1.841 176.855 174.990 0.040 0.000 4.723 215 C CA 0.301 59.209 59.018 -0.185 0.000 1.672 215 C CB 0.865 28.407 27.740 -0.331 0.000 5.549 215 C HN 0.842 nan 8.230 nan 0.000 0.506 216 S N 0.493 116.179 115.700 -0.024 0.000 2.355 216 S HA 0.217 4.687 4.470 0.001 0.000 0.216 216 S C 1.845 176.540 174.600 0.158 0.000 1.037 216 S CA 1.486 59.735 58.200 0.082 0.000 0.955 216 S CB -0.703 62.561 63.200 0.108 0.000 0.877 216 S HN 1.155 nan 8.310 nan 0.000 0.488 217 A N -0.392 122.516 122.820 0.148 0.000 2.147 217 A HA 0.516 4.836 4.320 0.001 0.000 0.211 217 A C 1.592 179.207 177.584 0.052 0.000 1.160 217 A CA 0.919 53.084 52.037 0.214 0.000 0.781 217 A CB -0.809 18.238 19.000 0.078 0.000 0.842 217 A HN 1.468 nan 8.150 nan 0.000 0.475 218 G N -0.324 108.462 108.800 -0.023 0.000 2.149 218 G HA2 -0.262 3.699 3.960 0.001 0.000 0.235 218 G HA3 -0.262 3.699 3.960 0.001 0.000 0.235 218 G C 0.630 175.488 174.900 -0.070 0.000 1.018 218 G CA 0.773 45.847 45.100 -0.044 0.000 0.728 218 G HN 1.334 nan 8.290 nan 0.000 0.508 219 I N -4.930 115.578 120.570 -0.104 0.000 4.738 219 I HA 0.446 4.616 4.170 0.001 0.000 0.315 219 I C 1.878 177.928 176.117 -0.112 0.000 1.214 219 I CA 0.904 62.151 61.300 -0.087 0.000 1.337 219 I CB -0.365 37.603 38.000 -0.053 0.000 1.433 219 I HN 0.058 nan 8.210 nan 0.000 0.472 220 G N 3.028 111.709 108.800 -0.198 0.000 2.551 220 G HA2 -0.087 3.874 3.960 0.001 0.000 0.214 220 G HA3 -0.087 3.874 3.960 0.001 0.000 0.214 220 G C 1.735 176.463 174.900 -0.287 0.000 1.250 220 G CA 0.893 45.862 45.100 -0.217 0.000 0.825 220 G HN 0.405 nan 8.290 nan 0.000 0.549 221 R N 0.342 120.516 120.500 -0.543 0.000 2.115 221 R HA 0.117 4.457 4.340 0.001 0.000 0.226 221 R C 2.446 178.409 176.300 -0.562 0.000 1.100 221 R CA 1.405 56.946 56.100 -0.932 0.000 0.980 221 R CB -0.733 28.356 30.300 -2.017 0.000 0.875 221 R HN 0.239 nan 8.270 nan 0.000 0.445 222 S N 1.144 116.623 115.700 -0.368 0.000 2.382 222 S HA -0.057 4.413 4.470 0.001 0.000 0.228 222 S C 2.049 176.620 174.600 -0.047 0.000 1.027 222 S CA 1.297 59.394 58.200 -0.172 0.000 0.991 222 S CB -0.343 62.769 63.200 -0.147 0.000 0.823 222 S HN 0.684 nan 8.310 nan 0.000 0.469 223 G N 1.195 109.953 108.800 -0.070 0.000 2.402 223 G HA2 -0.160 3.800 3.960 0.001 0.000 0.216 223 G HA3 -0.160 3.800 3.960 0.001 0.000 0.216 223 G C 1.452 176.373 174.900 0.037 0.000 1.162 223 G CA 1.390 46.483 45.100 -0.011 0.000 0.777 223 G HN 0.482 nan 8.290 nan 0.000 0.539 224 T N 0.798 115.387 114.554 0.058 0.000 2.777 224 T HA -0.102 4.249 4.350 0.001 0.000 0.266 224 T C 1.916 176.761 174.700 0.242 0.000 1.040 224 T CA 1.082 63.275 62.100 0.155 0.000 1.141 224 T CB -0.296 68.736 68.868 0.273 0.000 0.868 224 T HN 0.234 nan 8.240 nan 0.000 0.444 225 F N 1.635 121.706 119.950 0.203 0.000 2.046 225 F HA -0.201 4.326 4.527 0.001 0.000 0.297 225 F C 2.457 178.335 175.800 0.131 0.000 1.123 225 F CA 1.005 59.221 58.000 0.359 0.000 1.199 225 F CB -0.818 38.331 39.000 0.247 0.000 0.972 225 F HN 0.160 nan 8.300 nan 0.000 0.474 226 C N 0.166 119.441 119.300 -0.042 0.000 2.425 226 C HA -0.114 4.347 4.460 0.001 0.000 0.277 226 C C 2.661 177.506 174.990 -0.242 0.000 1.280 226 C CA 0.801 59.548 59.018 -0.451 0.000 1.744 226 C CB -1.521 25.807 27.740 -0.687 0.000 1.989 226 C HN 0.666 nan 8.230 nan 0.000 0.491 227 L N 2.006 123.187 121.223 -0.069 0.000 2.017 227 L HA -0.051 4.289 4.340 0.001 0.000 0.208 227 L C 2.606 179.494 176.870 0.029 0.000 1.073 227 L CA 2.404 57.255 54.840 0.017 0.000 0.745 227 L CB -0.934 41.162 42.059 0.063 0.000 0.894 227 L HN 0.259 nan 8.230 nan 0.000 0.432 228 A N -0.676 122.156 122.820 0.021 0.000 1.865 228 A HA -0.299 4.021 4.320 0.001 0.000 0.217 228 A C 2.087 179.680 177.584 0.014 0.000 1.191 228 A CA 1.988 54.049 52.037 0.041 0.000 0.623 228 A CB -1.176 17.882 19.000 0.096 0.000 0.826 228 A HN 0.602 nan 8.150 nan 0.000 0.444 229 D N -1.043 119.302 120.400 -0.091 0.000 2.103 229 D HA -0.141 4.499 4.640 0.001 0.000 0.190 229 D C 1.977 178.309 176.300 0.054 0.000 0.997 229 D CA 2.246 56.195 54.000 -0.085 0.000 0.833 229 D CB -0.391 40.292 40.800 -0.195 0.000 0.961 229 D HN 0.338 nan 8.370 nan 0.000 0.447 230 T N -0.792 113.827 114.554 0.108 0.000 2.665 230 T HA -0.214 4.136 4.350 0.001 0.000 0.268 230 T C 2.235 176.999 174.700 0.107 0.000 1.035 230 T CA 1.539 63.728 62.100 0.148 0.000 1.151 230 T CB -0.771 68.204 68.868 0.178 0.000 0.862 230 T HN 0.315 nan 8.240 nan 0.000 0.438 231 C N 0.792 120.151 119.300 0.098 0.000 2.425 231 C HA 0.060 4.521 4.460 0.001 0.000 0.277 231 C C 2.713 177.763 174.990 0.100 0.000 1.280 231 C CA 0.233 59.315 59.018 0.106 0.000 1.744 231 C CB -1.457 26.361 27.740 0.129 0.000 1.989 231 C HN 0.518 nan 8.230 nan 0.000 0.491 232 L N 0.244 121.524 121.223 0.094 0.000 2.012 232 L HA -0.204 4.136 4.340 0.001 0.000 0.210 232 L C 2.594 179.523 176.870 0.098 0.000 1.073 232 L CA 1.559 56.462 54.840 0.106 0.000 0.748 232 L CB -0.607 41.518 42.059 0.111 0.000 0.891 232 L HN 0.385 nan 8.230 nan 0.000 0.431 233 L N -0.643 120.631 121.223 0.084 0.000 2.079 233 L HA -0.272 4.069 4.340 0.001 0.000 0.210 233 L C 2.475 179.383 176.870 0.063 0.000 1.081 233 L CA 1.258 56.139 54.840 0.068 0.000 0.752 233 L CB -0.402 41.691 42.059 0.056 0.000 0.896 233 L HN 0.316 nan 8.230 nan 0.000 0.433 234 L N -1.297 119.968 121.223 0.070 0.000 2.109 234 L HA -0.170 4.171 4.340 0.001 0.000 0.207 234 L C 2.585 179.491 176.870 0.059 0.000 1.086 234 L CA 1.010 55.887 54.840 0.063 0.000 0.760 234 L CB -0.311 41.790 42.059 0.070 0.000 0.910 234 L HN 0.299 nan 8.230 nan 0.000 0.437 235 M N -0.679 118.963 119.600 0.070 0.000 2.296 235 M HA -0.180 4.301 4.480 0.001 0.000 0.265 235 M C 1.556 177.898 176.300 0.069 0.000 1.064 235 M CA 1.381 56.719 55.300 0.063 0.000 1.109 235 M CB -0.428 32.219 32.600 0.080 0.000 1.396 235 M HN 0.184 nan 8.290 nan 0.000 0.430 236 D N 0.471 120.915 120.400 0.073 0.000 2.240 236 D HA -0.084 4.557 4.640 0.001 0.000 0.206 236 D C 1.892 178.218 176.300 0.044 0.000 0.963 236 D CA 0.992 55.031 54.000 0.065 0.000 0.863 236 D CB 0.200 41.038 40.800 0.064 0.000 0.973 236 D HN 0.158 nan 8.370 nan 0.000 0.501 237 K N -0.494 119.930 120.400 0.040 0.000 2.228 237 K HA 0.054 4.374 4.320 0.001 0.000 0.202 237 K C 0.431 177.047 176.600 0.026 0.000 1.051 237 K CA 0.235 56.539 56.287 0.029 0.000 0.960 237 K CB 0.315 32.831 32.500 0.028 0.000 0.743 237 K HN -0.030 nan 8.250 nan 0.000 0.458 238 R N 0.819 121.336 120.500 0.030 0.000 2.459 238 R HA 0.112 4.452 4.340 0.001 0.000 0.281 238 R C 0.879 177.191 176.300 0.020 0.000 1.050 238 R CA -0.198 55.916 56.100 0.023 0.000 1.055 238 R CB 0.908 31.222 30.300 0.023 0.000 1.045 238 R HN 0.026 nan 8.270 nan 0.000 0.495 239 K N 0.822 121.231 120.400 0.015 0.000 2.074 239 K HA -0.159 4.161 4.320 0.001 0.000 0.209 239 K C 0.352 176.958 176.600 0.010 0.000 1.048 239 K CA 1.594 57.889 56.287 0.014 0.000 0.926 239 K CB -0.005 32.502 32.500 0.011 0.000 0.713 239 K HN 0.633 nan 8.250 nan 0.000 0.444 240 D N -1.302 119.098 120.400 0.001 0.000 2.593 240 D HA 0.137 4.777 4.640 0.001 0.000 0.251 240 D C -2.536 173.742 176.300 -0.037 0.000 1.140 240 D CA -2.313 51.676 54.000 -0.019 0.000 0.855 240 D CB 1.833 42.622 40.800 -0.019 0.000 1.267 240 D HN -0.269 nan 8.370 nan 0.000 0.532 241 P HA -0.184 nan 4.420 nan 0.000 0.215 241 P C 1.566 178.802 177.300 -0.106 0.000 1.153 241 P CA 1.774 64.802 63.100 -0.121 0.000 0.853 241 P CB 0.134 31.647 31.700 -0.311 0.000 0.788 242 S N -0.736 114.888 115.700 -0.127 0.000 2.500 242 S HA -0.129 4.342 4.470 0.001 0.000 0.239 242 S C 1.873 176.469 174.600 -0.007 0.000 0.989 242 S CA 1.302 59.465 58.200 -0.062 0.000 0.951 242 S CB -1.509 61.652 63.200 -0.064 0.000 0.759 242 S HN 0.262 nan 8.310 nan 0.000 0.523 243 S N 0.384 116.079 115.700 -0.008 0.000 2.603 243 S HA 0.184 4.654 4.470 0.001 0.000 0.220 243 S C 0.435 175.050 174.600 0.024 0.000 0.967 243 S CA -0.305 57.899 58.200 0.008 0.000 0.920 243 S CB -0.499 62.705 63.200 0.006 0.000 0.773 243 S HN 0.296 nan 8.310 nan 0.000 0.529 244 V N 3.132 123.069 119.914 0.039 0.000 2.455 244 V HA 0.300 4.421 4.120 0.001 0.000 0.273 244 V C -0.135 175.997 176.094 0.063 0.000 1.045 244 V CA -0.481 61.856 62.300 0.062 0.000 0.976 244 V CB 0.929 32.804 31.823 0.087 0.000 0.993 244 V HN 0.350 nan 8.190 nan 0.000 0.475 245 D N 5.051 125.477 120.400 0.043 0.000 2.412 245 D HA 0.261 4.901 4.640 0.001 0.000 0.224 245 D C 1.076 177.388 176.300 0.020 0.000 1.093 245 D CA -0.522 53.486 54.000 0.013 0.000 0.850 245 D CB 1.127 41.932 40.800 0.007 0.000 1.046 245 D HN 0.245 nan 8.370 nan 0.000 0.507 246 I N 3.638 124.201 120.570 -0.012 0.000 2.248 246 I HA -0.275 3.896 4.170 0.001 0.000 0.248 246 I C 2.193 178.335 176.117 0.042 0.000 1.107 246 I CA 1.201 62.513 61.300 0.019 0.000 1.373 246 I CB -0.682 37.287 38.000 -0.050 0.000 1.055 246 I HN 0.533 nan 8.210 nan 0.000 0.418 247 K N 1.629 122.038 120.400 0.016 0.000 2.002 247 K HA -0.256 4.064 4.320 0.001 0.000 0.209 247 K C 2.254 178.883 176.600 0.048 0.000 1.048 247 K CA 1.977 58.285 56.287 0.036 0.000 0.930 247 K CB -0.117 32.389 32.500 0.009 0.000 0.714 247 K HN 0.086 nan 8.250 nan 0.000 0.438 248 K N 0.279 120.703 120.400 0.040 0.000 2.057 248 K HA -0.100 4.220 4.320 0.001 0.000 0.207 248 K C 1.832 178.478 176.600 0.076 0.000 1.049 248 K CA 1.494 57.811 56.287 0.050 0.000 0.931 248 K CB 0.030 32.555 32.500 0.041 0.000 0.714 248 K HN 0.069 nan 8.250 nan 0.000 0.440 249 V N 1.139 121.103 119.914 0.084 0.000 2.358 249 V HA -0.206 3.915 4.120 0.001 0.000 0.246 249 V C 2.187 178.357 176.094 0.127 0.000 1.047 249 V CA 1.392 63.758 62.300 0.109 0.000 1.035 249 V CB -0.488 31.399 31.823 0.107 0.000 0.658 249 V HN 0.341 nan 8.190 nan 0.000 0.452 250 L N -0.320 120.973 121.223 0.115 0.000 2.046 250 L HA -0.099 4.242 4.340 0.001 0.000 0.208 250 L C 2.162 179.110 176.870 0.131 0.000 1.077 250 L CA 1.784 56.700 54.840 0.128 0.000 0.747 250 L CB -0.590 41.547 42.059 0.130 0.000 0.896 250 L HN 0.195 nan 8.230 nan 0.000 0.432 251 L N -0.767 120.520 121.223 0.106 0.000 2.046 251 L HA -0.194 4.146 4.340 0.001 0.000 0.208 251 L C 2.568 179.511 176.870 0.122 0.000 1.077 251 L CA 1.396 56.294 54.840 0.096 0.000 0.747 251 L CB -0.554 41.541 42.059 0.061 0.000 0.896 251 L HN 0.310 nan 8.230 nan 0.000 0.432 252 E N 0.509 120.792 120.200 0.137 0.000 2.058 252 E HA -0.254 4.096 4.350 0.001 0.000 0.194 252 E C 2.241 179.012 176.600 0.285 0.000 0.997 252 E CA 1.749 58.256 56.400 0.178 0.000 0.801 252 E CB -0.152 29.663 29.700 0.193 0.000 0.746 252 E HN 0.277 nan 8.360 nan 0.000 0.450 253 M N -0.305 119.478 119.600 0.305 0.000 2.117 253 M HA -0.122 4.358 4.480 0.001 0.000 0.262 253 M C 2.346 178.876 176.300 0.383 0.000 1.065 253 M CA 1.500 57.037 55.300 0.395 0.000 1.114 253 M CB -0.360 32.386 32.600 0.243 0.000 1.361 253 M HN 0.059 nan 8.290 nan 0.000 0.408 254 R N 0.305 120.960 120.500 0.258 0.000 2.341 254 R HA -0.109 4.232 4.340 0.001 0.000 0.213 254 R C 1.823 178.335 176.300 0.353 0.000 1.082 254 R CA 0.801 57.056 56.100 0.258 0.000 1.017 254 R CB -0.096 30.315 30.300 0.185 0.000 0.860 254 R HN 0.384 nan 8.270 nan 0.000 0.473 255 K N -0.743 119.789 120.400 0.219 0.000 2.217 255 K HA -0.071 4.250 4.320 0.001 0.000 0.202 255 K C 1.085 177.790 176.600 0.175 0.000 1.051 255 K CA 1.074 57.441 56.287 0.134 0.000 0.952 255 K CB 0.127 32.461 32.500 -0.277 0.000 0.736 255 K HN 0.109 nan 8.250 nan 0.000 0.453 256 F N 0.038 120.253 119.950 0.442 0.000 2.530 256 F HA 0.179 4.707 4.527 0.001 0.000 0.292 256 F C 0.836 176.732 175.800 0.160 0.000 1.109 256 F CA 0.021 58.212 58.000 0.319 0.000 1.450 256 F CB 0.433 39.543 39.000 0.183 0.000 1.114 256 F HN -0.207 nan 8.300 nan 0.000 0.560 257 R N 0.852 121.480 120.500 0.213 0.000 2.561 257 R HA 0.371 4.712 4.340 0.001 0.000 0.266 257 R C -0.770 175.408 176.300 -0.202 0.000 1.091 257 R CA -0.725 55.229 56.100 -0.243 0.000 0.927 257 R CB 1.401 31.650 30.300 -0.086 0.000 1.240 257 R HN 0.110 nan 8.270 nan 0.000 0.449 258 M N 2.074 121.378 119.600 -0.494 0.000 2.245 258 M HA 0.362 4.842 4.480 0.001 0.000 0.330 258 M C 0.920 177.198 176.300 -0.037 0.000 1.098 258 M CA 1.337 56.560 55.300 -0.128 0.000 1.172 258 M CB 0.713 33.237 32.600 -0.127 0.000 1.467 258 M HN 0.820 nan 8.290 nan 0.000 0.454 259 G N 2.067 110.885 108.800 0.030 0.000 2.166 259 G HA2 -0.235 3.725 3.960 0.001 0.000 0.260 259 G HA3 -0.235 3.725 3.960 0.001 0.000 0.260 259 G C -0.022 174.914 174.900 0.061 0.000 0.986 259 G CA 0.340 45.466 45.100 0.043 0.000 0.683 259 G HN 0.794 nan 8.290 nan 0.000 0.527 260 L N 0.554 121.814 121.223 0.063 0.000 2.584 260 L HA 0.330 4.670 4.340 0.001 0.000 0.272 260 L C 1.304 178.242 176.870 0.113 0.000 1.195 260 L CA 0.242 55.120 54.840 0.064 0.000 0.920 260 L CB -0.004 42.100 42.059 0.074 0.000 1.173 260 L HN 0.343 nan 8.230 nan 0.000 0.489 261 I N 3.037 123.656 120.570 0.083 0.000 7.690 261 I HA -0.220 3.950 4.170 0.001 0.000 0.126 261 I C 0.626 176.854 176.117 0.185 0.000 1.844 261 I CA 0.055 61.417 61.300 0.104 0.000 2.037 261 I CB -0.265 37.826 38.000 0.151 0.000 3.696 261 I HN 0.816 nan 8.210 nan 0.000 0.169 262 Q N 2.807 122.673 119.800 0.109 0.000 2.408 262 Q HA 0.118 4.459 4.340 0.001 0.000 0.205 262 Q C 0.892 176.998 176.000 0.177 0.000 0.919 262 Q CA 1.366 57.301 55.803 0.220 0.000 0.932 262 Q CB 0.823 29.706 28.738 0.241 0.000 1.058 262 Q HN 0.868 nan 8.270 nan 0.000 0.517 263 T N -5.635 108.818 114.554 -0.169 0.000 2.868 263 T HA 0.638 4.989 4.350 0.001 0.000 0.306 263 T C 0.677 174.883 174.700 -0.823 0.000 1.224 263 T CA -0.199 61.695 62.100 -0.344 0.000 1.012 263 T CB 1.520 70.347 68.868 -0.069 0.000 1.221 263 T HN -0.118 nan 8.240 nan 0.000 0.499 264 A N 0.950 123.376 122.820 -0.657 0.000 1.933 264 A HA -0.010 4.310 4.320 0.001 0.000 0.218 264 A C 1.859 179.298 177.584 -0.241 0.000 1.175 264 A CA 1.794 53.586 52.037 -0.409 0.000 0.628 264 A CB -1.008 18.006 19.000 0.023 0.000 0.814 264 A HN 0.894 nan 8.150 nan 0.000 0.444 265 D N -0.334 119.957 120.400 -0.182 0.000 2.144 265 D HA -0.151 4.489 4.640 0.001 0.000 0.199 265 D C 2.149 178.361 176.300 -0.147 0.000 0.984 265 D CA 1.412 55.317 54.000 -0.158 0.000 0.834 265 D CB -0.386 40.360 40.800 -0.091 0.000 0.955 265 D HN 0.629 nan 8.370 nan 0.000 0.465 266 Q N -0.140 119.580 119.800 -0.134 0.000 2.124 266 Q HA -0.121 4.219 4.340 0.001 0.000 0.202 266 Q C 2.225 178.196 176.000 -0.049 0.000 0.977 266 Q CA 0.554 56.327 55.803 -0.051 0.000 0.850 266 Q CB -0.067 28.661 28.738 -0.018 0.000 0.901 266 Q HN 0.187 nan 8.270 nan 0.000 0.429 267 L N 0.940 122.076 121.223 -0.144 0.000 2.027 267 L HA -0.184 4.157 4.340 0.001 0.000 0.206 267 L C 2.441 179.224 176.870 -0.145 0.000 1.074 267 L CA 1.758 56.569 54.840 -0.049 0.000 0.745 267 L CB -0.377 41.712 42.059 0.050 0.000 0.898 267 L HN 0.052 nan 8.230 nan 0.000 0.433 268 R N -1.269 118.947 120.500 -0.473 0.000 2.073 268 R HA -0.260 4.080 4.340 0.001 0.000 0.234 268 R C 2.401 178.500 176.300 -0.336 0.000 1.134 268 R CA 2.107 57.585 56.100 -1.037 0.000 0.952 268 R CB -0.774 28.620 30.300 -1.510 0.000 0.850 268 R HN 0.409 nan 8.270 nan 0.000 0.433 269 F N 1.194 120.947 119.950 -0.328 0.000 2.126 269 F HA -0.215 4.313 4.527 0.001 0.000 0.299 269 F C 2.514 178.157 175.800 -0.261 0.000 1.096 269 F CA 1.966 59.799 58.000 -0.278 0.000 1.255 269 F CB -0.561 38.239 39.000 -0.332 0.000 0.997 269 F HN 0.035 nan 8.300 nan 0.000 0.479 270 S N -0.886 114.758 115.700 -0.095 0.000 2.353 270 S HA -0.288 4.182 4.470 0.001 0.000 0.222 270 S C 1.929 176.490 174.600 -0.066 0.000 1.035 270 S CA 1.586 59.723 58.200 -0.105 0.000 1.025 270 S CB -0.824 62.397 63.200 0.035 0.000 0.902 270 S HN 0.599 nan 8.310 nan 0.000 0.440 271 Y N 1.182 121.426 120.300 -0.092 0.000 2.373 271 Y HA 0.080 4.630 4.550 0.001 0.000 0.293 271 Y C 1.866 177.726 175.900 -0.066 0.000 1.129 271 Y CA 0.672 58.791 58.100 0.032 0.000 1.226 271 Y CB -0.408 38.207 38.460 0.258 0.000 1.000 271 Y HN 0.270 nan 8.280 nan 0.000 0.549 272 L N 0.089 121.167 121.223 -0.241 0.000 2.109 272 L HA 0.038 4.379 4.340 0.001 0.000 0.207 272 L C 2.346 178.884 176.870 -0.552 0.000 1.086 272 L CA 1.971 56.474 54.840 -0.561 0.000 0.760 272 L CB -1.026 40.698 42.059 -0.558 0.000 0.910 272 L HN 0.144 nan 8.230 nan 0.000 0.437 273 A N -1.454 120.993 122.820 -0.621 0.000 1.968 273 A HA -0.061 4.260 4.320 0.001 0.000 0.217 273 A C 2.195 179.639 177.584 -0.232 0.000 1.169 273 A CA 1.559 53.301 52.037 -0.492 0.000 0.638 273 A CB -0.789 17.837 19.000 -0.623 0.000 0.812 273 A HN 0.271 nan 8.150 nan 0.000 0.446 274 V N 0.105 119.909 119.914 -0.184 0.000 2.453 274 V HA -0.201 3.919 4.120 0.001 0.000 0.247 274 V C 2.368 178.422 176.094 -0.067 0.000 1.048 274 V CA 1.688 63.953 62.300 -0.058 0.000 1.049 274 V CB -0.565 31.279 31.823 0.035 0.000 0.672 274 V HN 0.556 nan 8.190 nan 0.000 0.457 275 I N -0.247 120.189 120.570 -0.224 0.000 2.142 275 I HA -0.185 3.985 4.170 0.001 0.000 0.240 275 I C 2.691 178.793 176.117 -0.026 0.000 1.078 275 I CA 1.481 62.699 61.300 -0.138 0.000 1.343 275 I CB -0.412 37.367 38.000 -0.368 0.000 1.046 275 I HN 0.331 nan 8.210 nan 0.000 0.405 276 E N 0.881 120.992 120.200 -0.149 0.000 2.051 276 E HA -0.174 4.176 4.350 0.001 0.000 0.192 276 E C 2.259 178.844 176.600 -0.025 0.000 0.991 276 E CA 1.534 57.861 56.400 -0.122 0.000 0.799 276 E CB -0.603 28.983 29.700 -0.190 0.000 0.748 276 E HN 0.584 nan 8.360 nan 0.000 0.449 277 G N 1.469 110.268 108.800 -0.003 0.000 2.440 277 G HA2 -0.236 3.725 3.960 0.001 0.000 0.218 277 G HA3 -0.236 3.725 3.960 0.001 0.000 0.218 277 G C 1.745 176.790 174.900 0.243 0.000 1.154 277 G CA 1.277 46.462 45.100 0.141 0.000 0.767 277 G HN 0.380 nan 8.290 nan 0.000 0.552 278 A N 0.181 123.120 122.820 0.199 0.000 2.014 278 A HA 0.123 4.444 4.320 0.001 0.000 0.218 278 A C 2.235 179.911 177.584 0.153 0.000 1.163 278 A CA 1.853 54.049 52.037 0.264 0.000 0.652 278 A CB -0.264 18.969 19.000 0.388 0.000 0.808 278 A HN 0.376 nan 8.150 nan 0.000 0.449 279 K N -1.655 118.701 120.400 -0.072 0.000 2.097 279 K HA -0.050 4.271 4.320 0.001 0.000 0.205 279 K C 1.626 178.166 176.600 -0.100 0.000 1.050 279 K CA 1.268 57.298 56.287 -0.428 0.000 0.938 279 K CB -0.263 31.971 32.500 -0.444 0.000 0.718 279 K HN 0.432 nan 8.250 nan 0.000 0.442 280 F N 1.621 121.504 119.950 -0.111 0.000 2.031 280 F HA -0.145 4.382 4.527 0.001 0.000 0.295 280 F C 1.815 177.560 175.800 -0.090 0.000 1.133 280 F CA 1.315 59.272 58.000 -0.072 0.000 1.188 280 F CB -0.332 38.681 39.000 0.022 0.000 0.974 280 F HN -0.086 nan 8.300 nan 0.000 0.473 281 I N 0.118 120.755 120.570 0.112 0.000 2.381 281 I HA -0.308 3.862 4.170 0.001 0.000 0.255 281 I C 0.792 176.859 176.117 -0.083 0.000 1.140 281 I CA 1.095 62.377 61.300 -0.030 0.000 1.404 281 I CB -0.409 37.626 38.000 0.059 0.000 1.075 281 I HN 0.159 nan 8.210 nan 0.000 0.433 282 M N 0.197 119.757 119.600 -0.068 0.000 3.003 282 M HA 0.357 4.837 4.480 0.001 0.000 0.221 282 M C 0.638 176.865 176.300 -0.122 0.000 1.126 282 M CA 0.139 55.397 55.300 -0.070 0.000 0.778 282 M CB 0.731 33.338 32.600 0.011 0.000 1.380 282 M HN 0.134 nan 8.290 nan 0.000 0.508 283 G N 0.387 109.079 108.800 -0.179 0.000 3.988 283 G HA2 0.081 4.041 3.960 0.001 0.000 0.195 283 G HA3 0.081 4.041 3.960 0.001 0.000 0.195 283 G C -0.371 174.405 174.900 -0.207 0.000 1.060 283 G CA -0.396 44.598 45.100 -0.178 0.000 0.847 283 G HN 0.494 nan 8.290 nan 0.000 0.515 284 D N 1.589 121.828 120.400 -0.268 0.000 2.881 284 D HA 0.362 5.002 4.640 0.001 0.000 0.240 284 D C 1.114 177.315 176.300 -0.165 0.000 1.249 284 D CA -0.026 53.818 54.000 -0.259 0.000 0.839 284 D CB 0.932 41.513 40.800 -0.366 0.000 1.042 284 D HN 0.164 nan 8.370 nan 0.000 0.475 1010 L N 0.288 121.570 121.223 0.098 0.000 2.129 1010 L HA -0.065 4.275 4.340 0.001 0.000 0.212 1010 L C 2.322 179.240 176.870 0.080 0.000 1.087 1010 L CA 3.188 58.076 54.840 0.080 0.000 0.757 1010 L CB -1.050 41.039 42.059 0.051 0.000 0.896 1010 L HN 0.927 nan 8.230 nan 0.000 0.434 1011 E N -1.110 119.130 120.200 0.068 0.000 2.118 1011 E HA -0.135 4.215 4.350 0.001 0.000 0.195 1011 E C 0.921 177.480 176.600 -0.068 0.000 0.992 1011 E CA 0.744 57.135 56.400 -0.016 0.000 0.804 1011 E CB -0.214 29.442 29.700 -0.073 0.000 0.741 1011 E HN 0.717 nan 8.360 nan 0.000 0.458 1012 F N 0.000 119.960 119.950 0.017 0.000 2.286 1012 F HA 0.000 4.527 4.527 0.001 0.000 0.279 1012 F CA 0.000 58.003 58.000 0.004 0.000 1.383 1012 F CB 0.000 38.994 39.000 -0.011 0.000 1.145 1012 F HN 0.000 nan 8.300 nan 0.000 0.574