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 1rwt_1_F DATA FIRST_RESID 14 DATA SEQUENCE SPWYGPDRVK YLGPFSGESP SYLTGEFPGD YGWDTAGLSA DPETFAKNRE DATA SEQUENCE LEVIHCRWAM LGALGCVFPE LLARNGVKFG EAVWFKAGSQ IFSEGGLDYL DATA SEQUENCE GNPSLVHAQS ILAIWACQVI LMGAVEGYRI AGGPLGEVVD PLYPGGSFDP DATA SEQUENCE LGLADDPEAF AELKVKEIKN GRLAMFSMFG FFVQAIVTGK GPLENLADHL DATA SEQUENCE ADPVNNNAWN FATNFVPGK 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.456 174.600 -0.240 0.000 1.055 14 S CA 0.000 58.166 58.200 -0.057 0.000 1.107 14 S CB 0.000 63.251 63.200 0.085 0.000 0.593 15 P HA 0.241 nan 4.420 nan 0.000 0.233 15 P C 0.173 176.945 177.300 -0.880 0.000 1.167 15 P CA 0.723 63.295 63.100 -0.880 0.000 0.770 15 P CB -0.191 30.682 31.700 -1.378 0.000 0.837 16 W N -2.975 118.254 121.300 -0.117 0.000 3.103 16 W HA 0.300 4.960 4.660 -0.000 0.000 0.325 16 W C 0.174 176.405 176.519 -0.481 0.000 1.170 16 W CA -0.489 56.662 57.345 -0.322 0.000 1.712 16 W CB -0.017 29.238 29.460 -0.342 0.000 1.068 16 W HN -0.155 nan 8.180 nan 0.000 0.592 17 Y N 0.324 120.642 120.300 0.031 0.000 2.638 17 Y HA 0.665 5.214 4.550 -0.000 0.000 0.339 17 Y C 0.908 176.782 175.900 -0.043 0.000 1.084 17 Y CA -0.893 57.209 58.100 0.003 0.000 1.068 17 Y CB 1.273 39.733 38.460 0.001 0.000 1.294 17 Y HN -0.036 nan 8.280 nan 0.000 0.480 18 G N 0.968 109.859 108.800 0.152 0.000 2.796 18 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.571 18 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.571 18 G C -2.112 172.798 174.900 0.016 0.000 1.370 18 G CA -0.496 44.636 45.100 0.054 0.000 0.856 18 G HN 0.520 nan 8.290 nan 0.000 0.538 19 P HA 0.025 nan 4.420 nan 0.000 0.222 19 P C 0.522 177.805 177.300 -0.028 0.000 1.147 19 P CA 1.664 64.757 63.100 -0.011 0.000 0.790 19 P CB 0.153 31.845 31.700 -0.012 0.000 0.780 20 D N -0.136 120.239 120.400 -0.043 0.000 2.388 20 D HA 0.057 4.697 4.640 -0.000 0.000 0.221 20 D C 0.916 177.154 176.300 -0.102 0.000 1.133 20 D CA -0.132 53.828 54.000 -0.067 0.000 0.831 20 D CB 0.337 41.096 40.800 -0.070 0.000 0.962 20 D HN 0.412 nan 8.370 nan 0.000 0.502 21 R N 0.407 120.846 120.500 -0.101 0.000 2.784 21 R HA 0.214 4.554 4.340 -0.000 0.000 0.266 21 R C 0.679 176.875 176.300 -0.173 0.000 1.044 21 R CA -0.558 55.444 56.100 -0.164 0.000 1.151 21 R CB 0.301 30.520 30.300 -0.136 0.000 1.037 21 R HN -0.197 nan 8.270 nan 0.000 0.478 22 V N -0.933 118.830 119.914 -0.251 0.000 2.740 22 V HA 0.252 4.372 4.120 -0.000 0.000 0.303 22 V C -0.192 175.841 176.094 -0.102 0.000 1.054 22 V CA -0.535 61.661 62.300 -0.173 0.000 1.106 22 V CB 0.580 32.307 31.823 -0.161 0.000 0.957 22 V HN 0.650 nan 8.190 nan 0.000 0.486 23 K N 2.973 123.408 120.400 0.058 0.000 2.221 23 K HA 0.324 4.644 4.320 -0.000 0.000 0.243 23 K C 0.412 177.209 176.600 0.328 0.000 0.968 23 K CA -0.473 55.940 56.287 0.210 0.000 0.846 23 K CB 1.533 34.096 32.500 0.105 0.000 1.141 23 K HN 0.890 nan 8.250 nan 0.000 0.434 24 Y N -0.468 119.982 120.300 0.251 0.000 2.483 24 Y HA 0.025 4.575 4.550 -0.000 0.000 0.291 24 Y C 0.743 176.599 175.900 -0.073 0.000 1.143 24 Y CA 1.090 59.212 58.100 0.037 0.000 1.289 24 Y CB -0.185 38.197 38.460 -0.132 0.000 0.983 24 Y HN 0.330 nan 8.280 nan 0.000 0.556 25 L N 0.701 121.560 121.223 -0.607 0.000 2.910 25 L HA 0.418 4.758 4.340 -0.000 0.000 0.252 25 L C 1.519 178.309 176.870 -0.133 0.000 1.195 25 L CA 0.016 54.576 54.840 -0.466 0.000 1.003 25 L CB -0.046 41.646 42.059 -0.611 0.000 1.328 25 L HN 0.586 nan 8.230 nan 0.000 0.540 26 G N 1.789 110.534 108.800 -0.091 0.000 2.622 26 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.307 26 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.307 26 G C -1.513 173.304 174.900 -0.139 0.000 1.226 26 G CA 0.377 45.436 45.100 -0.069 0.000 0.997 26 G HN 0.266 nan 8.290 nan 0.000 0.551 27 P HA 0.082 nan 4.420 nan 0.000 0.219 27 P C 1.307 178.322 177.300 -0.475 0.000 1.146 27 P CA 1.465 64.304 63.100 -0.434 0.000 0.808 27 P CB -0.159 31.140 31.700 -0.670 0.000 0.779 28 F N -1.589 118.297 119.950 -0.107 0.000 2.660 28 F HA 0.173 4.700 4.527 -0.000 0.000 0.302 28 F C 1.892 177.604 175.800 -0.147 0.000 1.103 28 F CA 0.027 57.959 58.000 -0.113 0.000 1.340 28 F CB -0.578 38.350 39.000 -0.119 0.000 1.048 28 F HN -0.201 nan 8.300 nan 0.000 0.551 29 S N 0.198 115.872 115.700 -0.042 0.000 2.442 29 S HA 0.048 4.518 4.470 -0.000 0.000 0.236 29 S C 1.819 176.410 174.600 -0.016 0.000 1.007 29 S CA 0.697 58.842 58.200 -0.092 0.000 0.965 29 S CB -0.763 62.389 63.200 -0.080 0.000 0.773 29 S HN 0.687 nan 8.310 nan 0.000 0.504 30 G N 1.327 110.128 108.800 0.002 0.000 2.598 30 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.269 30 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.269 30 G C -0.503 174.407 174.900 0.017 0.000 1.289 30 G CA -0.188 44.922 45.100 0.016 0.000 0.926 30 G HN 0.374 nan 8.290 nan 0.000 0.567 31 E N 0.454 120.666 120.200 0.021 0.000 2.316 31 E HA 0.499 4.849 4.350 -0.000 0.000 0.275 31 E C 0.902 177.517 176.600 0.025 0.000 1.029 31 E CA 0.614 57.024 56.400 0.015 0.000 0.871 31 E CB 0.947 30.653 29.700 0.009 0.000 1.022 31 E HN 0.876 nan 8.360 nan 0.000 0.418 32 S N 3.081 118.790 115.700 0.016 0.000 2.672 32 S HA 0.611 5.080 4.470 -0.000 0.000 0.276 32 S C -2.250 172.305 174.600 -0.074 0.000 1.207 32 S CA -1.532 56.675 58.200 0.011 0.000 1.002 32 S CB 0.798 64.016 63.200 0.030 0.000 0.998 32 S HN 0.185 nan 8.310 nan 0.000 0.542 33 P HA 0.081 nan 4.420 nan 0.000 0.264 33 P C 0.852 177.939 177.300 -0.356 0.000 1.183 33 P CA -0.014 62.844 63.100 -0.403 0.000 0.763 33 P CB 0.480 31.666 31.700 -0.857 0.000 0.807 34 S N 2.089 117.648 115.700 -0.234 0.000 2.419 34 S HA -0.219 4.250 4.470 -0.000 0.000 0.233 34 S C 1.572 176.150 174.600 -0.036 0.000 1.016 34 S CA 1.071 59.223 58.200 -0.080 0.000 0.974 34 S CB -1.220 61.988 63.200 0.014 0.000 0.786 34 S HN 0.605 nan 8.310 nan 0.000 0.492 35 Y N 0.658 120.944 120.300 -0.024 0.000 2.511 35 Y HA 0.545 5.095 4.550 -0.000 0.000 0.279 35 Y C 0.585 176.460 175.900 -0.042 0.000 1.157 35 Y CA -0.787 57.291 58.100 -0.036 0.000 1.300 35 Y CB -0.371 38.032 38.460 -0.095 0.000 1.052 35 Y HN 0.124 nan 8.280 nan 0.000 0.529 36 L N 2.684 123.782 121.223 -0.208 0.000 2.360 36 L HA 0.251 4.591 4.340 -0.000 0.000 0.265 36 L C 0.826 177.712 176.870 0.027 0.000 1.066 36 L CA -0.118 54.691 54.840 -0.050 0.000 0.929 36 L CB 0.762 42.729 42.059 -0.154 0.000 1.306 36 L HN 0.330 nan 8.230 nan 0.000 0.434 37 T N -3.010 111.608 114.554 0.105 0.000 3.107 37 T HA 0.125 4.475 4.350 -0.000 0.000 0.249 37 T C 1.248 175.988 174.700 0.065 0.000 1.096 37 T CA 0.417 62.559 62.100 0.069 0.000 1.012 37 T CB 0.344 69.253 68.868 0.070 0.000 0.977 37 T HN 0.734 nan 8.240 nan 0.000 0.527 38 G N 1.466 110.326 108.800 0.099 0.000 2.165 38 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.226 38 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.226 38 G C 0.314 175.290 174.900 0.126 0.000 1.035 38 G CA 0.396 45.552 45.100 0.094 0.000 0.744 38 G HN 0.630 nan 8.290 nan 0.000 0.501 39 E N -1.199 119.022 120.200 0.035 0.000 2.166 39 E HA 0.296 4.646 4.350 -0.000 0.000 0.192 39 E C 0.406 176.875 176.600 -0.218 0.000 0.967 39 E CA -0.067 56.219 56.400 -0.189 0.000 0.840 39 E CB 0.184 29.555 29.700 -0.549 0.000 0.795 39 E HN 0.410 nan 8.360 nan 0.000 0.470 40 F N 1.255 121.346 119.950 0.235 0.000 2.440 40 F HA 0.421 4.948 4.527 -0.000 0.000 0.328 40 F C -2.091 173.758 175.800 0.080 0.000 1.070 40 F CA -3.061 55.045 58.000 0.175 0.000 1.011 40 F CB 0.560 39.607 39.000 0.079 0.000 1.226 40 F HN -0.145 nan 8.300 nan 0.000 0.491 41 P HA 0.209 nan 4.420 nan 0.000 0.268 41 P C 0.532 177.867 177.300 0.058 0.000 1.204 41 P CA 0.665 63.766 63.100 0.002 0.000 0.768 41 P CB 0.553 32.293 31.700 0.066 0.000 0.842 42 G N 1.947 110.754 108.800 0.011 0.000 2.179 42 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.260 42 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.260 42 G C 0.168 175.269 174.900 0.335 0.000 0.977 42 G CA -0.092 45.132 45.100 0.207 0.000 0.641 42 G HN 0.643 nan 8.290 nan 0.000 0.533 43 D N 0.100 120.614 120.400 0.190 0.000 2.367 43 D HA 0.285 4.925 4.640 -0.000 0.000 0.255 43 D C 0.452 176.865 176.300 0.189 0.000 1.300 43 D CA -0.198 53.940 54.000 0.230 0.000 0.959 43 D CB -0.115 40.804 40.800 0.198 0.000 1.064 43 D HN 0.329 nan 8.370 nan 0.000 0.509 44 Y N 1.067 121.472 120.300 0.174 0.000 2.607 44 Y HA 0.256 4.806 4.550 -0.000 0.000 0.266 44 Y C 1.861 177.921 175.900 0.266 0.000 1.178 44 Y CA 0.014 58.242 58.100 0.212 0.000 1.226 44 Y CB 0.546 39.157 38.460 0.252 0.000 1.144 44 Y HN 0.603 nan 8.280 nan 0.000 0.528 45 G N -0.180 108.807 108.800 0.311 0.000 2.176 45 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.252 45 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.252 45 G C -0.356 174.703 174.900 0.264 0.000 1.024 45 G CA 0.088 45.330 45.100 0.236 0.000 0.755 45 G HN 0.373 nan 8.290 nan 0.000 0.507 46 W N 1.202 122.429 121.300 -0.123 0.000 2.278 46 W HA 0.680 5.340 4.660 -0.000 0.000 0.317 46 W C -0.486 175.863 176.519 -0.284 0.000 1.030 46 W CA -1.561 55.473 57.345 -0.519 0.000 1.334 46 W CB 1.118 29.984 29.460 -0.990 0.000 1.215 46 W HN 0.075 nan 8.180 nan 0.000 0.405 47 D N 3.238 123.550 120.400 -0.148 0.000 3.671 47 D HA -0.038 4.602 4.640 -0.000 0.000 0.291 47 D C 1.420 177.676 176.300 -0.072 0.000 1.373 47 D CA 0.608 54.470 54.000 -0.230 0.000 0.753 47 D CB -0.207 40.544 40.800 -0.082 0.000 1.338 47 D HN 0.277 nan 8.370 nan 0.000 0.690 48 T N -2.230 112.327 114.554 0.006 0.000 2.822 48 T HA -0.155 4.195 4.350 -0.000 0.000 0.270 48 T C 1.697 176.424 174.700 0.044 0.000 1.064 48 T CA 1.204 63.372 62.100 0.114 0.000 1.131 48 T CB -0.041 68.980 68.868 0.255 0.000 0.858 48 T HN 0.203 nan 8.240 nan 0.000 0.483 49 A N 0.840 123.641 122.820 -0.032 0.000 2.275 49 A HA 0.600 4.920 4.320 -0.000 0.000 0.212 49 A C 1.910 179.480 177.584 -0.023 0.000 1.201 49 A CA 0.417 52.435 52.037 -0.032 0.000 0.843 49 A CB -0.998 17.957 19.000 -0.075 0.000 0.873 49 A HN 1.239 nan 8.150 nan 0.000 0.492 50 G N -0.088 108.717 108.800 0.008 0.000 2.341 50 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.292 50 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.292 50 G C 0.598 175.471 174.900 -0.046 0.000 1.021 50 G CA 0.655 45.788 45.100 0.055 0.000 0.905 50 G HN 0.515 nan 8.290 nan 0.000 0.508 51 L N -0.697 120.479 121.223 -0.079 0.000 2.492 51 L HA 0.128 4.468 4.340 -0.000 0.000 0.223 51 L C 1.903 178.697 176.870 -0.128 0.000 1.132 51 L CA 1.147 55.924 54.840 -0.104 0.000 0.850 51 L CB 0.217 42.209 42.059 -0.113 0.000 0.966 51 L HN 0.300 nan 8.230 nan 0.000 0.454 52 S N -0.606 114.986 115.700 -0.179 0.000 2.664 52 S HA 0.298 4.768 4.470 -0.000 0.000 0.245 52 S C 1.670 175.828 174.600 -0.737 0.000 1.019 52 S CA 0.218 58.259 58.200 -0.265 0.000 0.996 52 S CB 0.886 63.971 63.200 -0.191 0.000 0.878 52 S HN 0.319 nan 8.310 nan 0.000 0.493 53 A N 1.693 123.986 122.820 -0.879 0.000 1.940 53 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 53 A C 1.157 178.297 177.584 -0.739 0.000 1.176 53 A CA 1.147 52.366 52.037 -1.363 0.000 0.631 53 A CB -0.218 18.421 19.000 -0.602 0.000 0.814 53 A HN 0.466 nan 8.150 nan 0.000 0.446 54 D N -0.289 119.886 120.400 -0.374 0.000 2.325 54 D HA 0.150 4.790 4.640 -0.000 0.000 0.251 54 D C -1.454 174.803 176.300 -0.073 0.000 1.196 54 D CA -1.869 52.027 54.000 -0.174 0.000 0.866 54 D CB 1.258 41.996 40.800 -0.104 0.000 1.101 54 D HN 0.103 nan 8.370 nan 0.000 0.476 55 P HA -0.194 nan 4.420 nan 0.000 0.217 55 P C 1.072 178.438 177.300 0.110 0.000 1.148 55 P CA 1.040 64.229 63.100 0.148 0.000 0.828 55 P CB 0.610 32.395 31.700 0.142 0.000 0.783 56 E N -0.261 119.964 120.200 0.042 0.000 2.047 56 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 56 E C 2.036 178.638 176.600 0.003 0.000 0.987 56 E CA 1.852 58.260 56.400 0.013 0.000 0.799 56 E CB -0.785 28.916 29.700 0.001 0.000 0.752 56 E HN 0.130 nan 8.360 nan 0.000 0.449 57 T N 0.508 115.066 114.554 0.006 0.000 2.857 57 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 57 T C 1.351 176.080 174.700 0.048 0.000 1.048 57 T CA 0.852 62.951 62.100 -0.001 0.000 1.139 57 T CB -0.393 68.459 68.868 -0.027 0.000 0.874 57 T HN 0.184 nan 8.240 nan 0.000 0.455 58 F N 2.714 122.591 119.950 -0.122 0.000 2.161 58 F HA -0.025 4.502 4.527 -0.000 0.000 0.300 58 F C 2.387 178.087 175.800 -0.166 0.000 1.089 58 F CA 0.605 58.528 58.000 -0.129 0.000 1.282 58 F CB -1.009 37.931 39.000 -0.099 0.000 1.010 58 F HN 0.162 nan 8.300 nan 0.000 0.485 59 A N 0.444 123.137 122.820 -0.211 0.000 1.898 59 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 59 A C 2.284 179.727 177.584 -0.235 0.000 1.181 59 A CA 1.407 53.233 52.037 -0.352 0.000 0.620 59 A CB -0.498 18.380 19.000 -0.204 0.000 0.819 59 A HN 0.254 nan 8.150 nan 0.000 0.442 60 K N 0.378 120.702 120.400 -0.126 0.000 2.057 60 K HA -0.073 4.246 4.320 -0.000 0.000 0.206 60 K C 1.530 178.073 176.600 -0.095 0.000 1.050 60 K CA 1.180 57.412 56.287 -0.092 0.000 0.935 60 K CB -0.609 31.858 32.500 -0.055 0.000 0.715 60 K HN 0.440 nan 8.250 nan 0.000 0.439 61 N N 1.076 119.728 118.700 -0.080 0.000 2.244 61 N HA -0.097 4.643 4.740 -0.000 0.000 0.183 61 N C 1.784 177.229 175.510 -0.109 0.000 1.016 61 N CA 0.759 53.768 53.050 -0.069 0.000 0.866 61 N CB -0.078 38.409 38.487 0.001 0.000 0.980 61 N HN 0.234 nan 8.380 nan 0.000 0.430 62 R N 1.028 121.404 120.500 -0.206 0.000 2.092 62 R HA -0.023 4.317 4.340 -0.000 0.000 0.231 62 R C 1.758 177.955 176.300 -0.172 0.000 1.119 62 R CA 0.893 56.843 56.100 -0.251 0.000 0.970 62 R CB -0.035 29.961 30.300 -0.507 0.000 0.864 62 R HN 0.455 nan 8.270 nan 0.000 0.440 63 E N 0.698 120.801 120.200 -0.162 0.000 2.072 63 E HA -0.138 4.212 4.350 -0.000 0.000 0.190 63 E C 2.133 178.701 176.600 -0.052 0.000 0.982 63 E CA 0.789 57.118 56.400 -0.119 0.000 0.803 63 E CB -0.098 29.537 29.700 -0.109 0.000 0.755 63 E HN 0.256 nan 8.360 nan 0.000 0.453 64 L N 1.165 122.365 121.223 -0.039 0.000 2.042 64 L HA -0.216 4.123 4.340 -0.000 0.000 0.210 64 L C 2.676 179.564 176.870 0.029 0.000 1.076 64 L CA 1.306 56.158 54.840 0.019 0.000 0.749 64 L CB -0.279 41.741 42.059 -0.065 0.000 0.893 64 L HN 0.180 nan 8.230 nan 0.000 0.432 65 E N -0.179 119.990 120.200 -0.052 0.000 2.047 65 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 65 E C 2.238 178.857 176.600 0.032 0.000 0.987 65 E CA 1.427 57.804 56.400 -0.038 0.000 0.799 65 E CB 0.134 29.802 29.700 -0.055 0.000 0.752 65 E HN 0.238 nan 8.360 nan 0.000 0.449 66 V N 1.628 121.540 119.914 -0.003 0.000 2.343 66 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 66 V C 2.363 178.463 176.094 0.011 0.000 1.051 66 V CA 1.093 63.383 62.300 -0.016 0.000 1.036 66 V CB -0.353 31.410 31.823 -0.101 0.000 0.654 66 V HN 0.365 nan 8.190 nan 0.000 0.451 67 I N -0.259 120.339 120.570 0.047 0.000 2.202 67 I HA -0.197 3.973 4.170 -0.000 0.000 0.242 67 I C 2.424 178.681 176.117 0.234 0.000 1.091 67 I CA 1.829 63.191 61.300 0.103 0.000 1.368 67 I CB -1.489 36.594 38.000 0.140 0.000 1.058 67 I HN 0.354 nan 8.210 nan 0.000 0.410 68 H N -0.223 118.923 119.070 0.126 0.000 2.387 68 H HA -0.160 4.395 4.556 -0.000 0.000 0.299 68 H C 2.524 177.929 175.328 0.128 0.000 1.099 68 H CA 1.888 58.024 56.048 0.147 0.000 1.315 68 H CB -0.421 29.380 29.762 0.066 0.000 1.380 68 H HN 0.281 nan 8.280 nan 0.000 0.513 69 C N 0.139 119.549 119.300 0.183 0.000 2.393 69 C HA -0.180 4.280 4.460 -0.000 0.000 0.276 69 C C 2.725 177.749 174.990 0.057 0.000 1.215 69 C CA 1.289 60.362 59.018 0.091 0.000 1.743 69 C CB -0.693 27.075 27.740 0.047 0.000 2.044 69 C HN 0.587 nan 8.230 nan 0.000 0.464 70 R N -1.312 119.196 120.500 0.013 0.000 2.096 70 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 70 R C 2.093 178.349 176.300 -0.074 0.000 1.127 70 R CA 1.867 57.920 56.100 -0.078 0.000 0.968 70 R CB -0.342 29.847 30.300 -0.186 0.000 0.861 70 R HN 0.676 nan 8.270 nan 0.000 0.440 71 W N 0.390 121.667 121.300 -0.039 0.000 2.388 71 W HA -0.078 4.582 4.660 -0.000 0.000 0.294 71 W C 2.445 178.939 176.519 -0.042 0.000 1.212 71 W CA 0.894 58.210 57.345 -0.047 0.000 1.271 71 W CB -0.084 29.323 29.460 -0.088 0.000 1.126 71 W HN 0.165 nan 8.180 nan 0.000 0.535 72 A N -0.536 122.402 122.820 0.197 0.000 2.014 72 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 72 A C 1.858 179.449 177.584 0.012 0.000 1.163 72 A CA 1.323 53.403 52.037 0.072 0.000 0.652 72 A CB -0.579 18.448 19.000 0.045 0.000 0.808 72 A HN 0.263 nan 8.150 nan 0.000 0.449 73 M N -0.839 118.772 119.600 0.018 0.000 2.193 73 M HA 0.026 4.506 4.480 -0.000 0.000 0.265 73 M C 2.006 178.307 176.300 0.001 0.000 1.071 73 M CA 1.060 56.354 55.300 -0.009 0.000 1.140 73 M CB -0.342 32.248 32.600 -0.017 0.000 1.369 73 M HN 0.356 nan 8.290 nan 0.000 0.423 74 L N -0.540 120.691 121.223 0.015 0.000 2.056 74 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 74 L C 2.633 179.547 176.870 0.073 0.000 1.078 74 L CA 1.325 56.181 54.840 0.027 0.000 0.749 74 L CB -1.140 40.924 42.059 0.009 0.000 0.901 74 L HN 0.393 nan 8.230 nan 0.000 0.433 75 G N -0.622 108.239 108.800 0.101 0.000 2.422 75 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.218 75 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.218 75 G C 1.752 176.666 174.900 0.023 0.000 1.140 75 G CA 0.768 45.917 45.100 0.082 0.000 0.775 75 G HN 0.455 nan 8.290 nan 0.000 0.545 76 A N 0.600 123.408 122.820 -0.020 0.000 1.855 76 A HA 0.105 4.425 4.320 -0.000 0.000 0.215 76 A C 2.327 179.977 177.584 0.110 0.000 1.191 76 A CA 1.603 53.622 52.037 -0.030 0.000 0.613 76 A CB -0.546 18.374 19.000 -0.134 0.000 0.829 76 A HN 0.433 nan 8.150 nan 0.000 0.442 77 L N 0.285 121.552 121.223 0.074 0.000 2.046 77 L HA -0.023 4.316 4.340 -0.000 0.000 0.208 77 L C 2.343 179.298 176.870 0.141 0.000 1.077 77 L CA 2.398 57.299 54.840 0.102 0.000 0.747 77 L CB -1.074 41.007 42.059 0.037 0.000 0.896 77 L HN 0.301 nan 8.230 nan 0.000 0.432 78 G N -1.592 107.275 108.800 0.113 0.000 2.422 78 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 78 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 78 G C 1.532 176.521 174.900 0.149 0.000 1.140 78 G CA 0.930 46.111 45.100 0.135 0.000 0.775 78 G HN 0.534 nan 8.290 nan 0.000 0.545 79 C N -0.341 119.039 119.300 0.133 0.000 2.450 79 C HA 0.119 4.578 4.460 -0.000 0.000 0.279 79 C C 2.982 178.017 174.990 0.073 0.000 1.335 79 C CA 0.501 59.581 59.018 0.103 0.000 1.749 79 C CB -0.523 27.139 27.740 -0.130 0.000 1.963 79 C HN 0.287 nan 8.230 nan 0.000 0.501 80 V N -0.451 119.531 119.914 0.114 0.000 2.500 80 V HA -0.071 4.049 4.120 -0.000 0.000 0.243 80 V C 2.008 178.147 176.094 0.074 0.000 1.039 80 V CA 1.327 63.674 62.300 0.079 0.000 1.053 80 V CB -0.800 31.120 31.823 0.163 0.000 0.695 80 V HN 0.407 nan 8.190 nan 0.000 0.463 81 F N 1.890 121.838 119.950 -0.002 0.000 2.043 81 F HA -0.164 4.363 4.527 -0.000 0.000 0.297 81 F C -0.017 175.733 175.800 -0.082 0.000 1.118 81 F CA 2.472 60.464 58.000 -0.013 0.000 1.202 81 F CB -1.618 37.390 39.000 0.014 0.000 0.965 81 F HN 0.226 nan 8.300 nan 0.000 0.482 82 P HA -0.216 nan 4.420 nan 0.000 0.215 82 P C 1.468 178.427 177.300 -0.569 0.000 1.157 82 P CA 2.198 64.931 63.100 -0.613 0.000 0.868 82 P CB -0.172 31.091 31.700 -0.728 0.000 0.788 83 E N -0.703 119.293 120.200 -0.340 0.000 2.153 83 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 83 E C 1.817 178.318 176.600 -0.166 0.000 0.988 83 E CA 0.695 56.959 56.400 -0.228 0.000 0.811 83 E CB -0.506 29.104 29.700 -0.150 0.000 0.746 83 E HN 0.003 nan 8.360 nan 0.000 0.466 84 L N 0.739 121.848 121.223 -0.189 0.000 2.005 84 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 84 L C 2.132 178.899 176.870 -0.172 0.000 1.072 84 L CA 1.581 56.321 54.840 -0.166 0.000 0.744 84 L CB -0.448 41.492 42.059 -0.197 0.000 0.895 84 L HN 0.227 nan 8.230 nan 0.000 0.433 85 L N -0.570 120.499 121.223 -0.256 0.000 2.083 85 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 85 L C 2.651 179.566 176.870 0.075 0.000 1.083 85 L CA 1.109 55.888 54.840 -0.101 0.000 0.752 85 L CB -0.974 41.071 42.059 -0.023 0.000 0.899 85 L HN 0.401 nan 8.230 nan 0.000 0.433 86 A N 0.160 123.051 122.820 0.119 0.000 1.933 86 A HA -0.184 4.135 4.320 -0.000 0.000 0.218 86 A C 2.279 179.890 177.584 0.045 0.000 1.175 86 A CA 1.278 53.407 52.037 0.155 0.000 0.628 86 A CB -0.439 18.613 19.000 0.087 0.000 0.814 86 A HN 0.336 nan 8.150 nan 0.000 0.444 87 R N -0.638 119.860 120.500 -0.003 0.000 2.339 87 R HA 0.014 4.354 4.340 -0.000 0.000 0.199 87 R C 0.046 176.343 176.300 -0.005 0.000 1.018 87 R CA 0.912 57.007 56.100 -0.008 0.000 1.036 87 R CB -0.170 30.119 30.300 -0.019 0.000 0.899 87 R HN 0.561 nan 8.270 nan 0.000 0.473 88 N N -1.354 117.344 118.700 -0.004 0.000 2.238 88 N HA 0.150 4.890 4.740 -0.000 0.000 0.235 88 N C 0.335 175.842 175.510 -0.005 0.000 1.209 88 N CA 0.431 53.476 53.050 -0.007 0.000 0.879 88 N CB 1.988 40.464 38.487 -0.018 0.000 1.136 88 N HN 0.198 nan 8.380 nan 0.000 0.517 89 G N -0.734 108.067 108.800 0.001 0.000 2.253 89 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.209 89 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.209 89 G C -0.125 174.755 174.900 -0.032 0.000 0.997 89 G CA -0.220 44.874 45.100 -0.011 0.000 0.640 89 G HN 0.126 nan 8.290 nan 0.000 0.496 90 V N 2.123 122.018 119.914 -0.032 0.000 2.508 90 V HA 0.353 4.473 4.120 -0.000 0.000 0.281 90 V C 0.590 176.580 176.094 -0.174 0.000 1.041 90 V CA 0.154 62.363 62.300 -0.151 0.000 1.016 90 V CB 1.271 32.981 31.823 -0.188 0.000 0.984 90 V HN 0.297 nan 8.190 nan 0.000 0.478 91 K N 5.411 125.653 120.400 -0.263 0.000 2.264 91 K HA 0.513 4.833 4.320 -0.000 0.000 0.277 91 K C -0.983 175.442 176.600 -0.293 0.000 1.067 91 K CA -0.042 56.148 56.287 -0.161 0.000 0.900 91 K CB 0.834 33.278 32.500 -0.092 0.000 1.124 91 K HN 0.442 nan 8.250 nan 0.000 0.469 92 F N -0.518 119.401 119.950 -0.052 0.000 2.497 92 F HA 0.281 4.807 4.527 -0.000 0.000 0.331 92 F C 1.736 177.510 175.800 -0.044 0.000 1.060 92 F CA -0.526 57.440 58.000 -0.056 0.000 0.989 92 F CB 1.179 40.132 39.000 -0.077 0.000 1.245 92 F HN 0.616 nan 8.300 nan 0.000 0.486 93 G N -0.136 108.758 108.800 0.157 0.000 2.404 93 G HA2 -0.070 3.889 3.960 -0.000 0.000 0.215 93 G HA3 -0.070 3.889 3.960 -0.000 0.000 0.215 93 G C -0.200 174.738 174.900 0.062 0.000 1.174 93 G CA 0.873 46.021 45.100 0.079 0.000 0.780 93 G HN 0.460 nan 8.290 nan 0.000 0.537 94 E N -1.464 118.773 120.200 0.063 0.000 2.317 94 E HA 0.641 4.991 4.350 -0.000 0.000 0.270 94 E C 0.509 177.051 176.600 -0.097 0.000 0.899 94 E CA -0.019 56.364 56.400 -0.029 0.000 0.814 94 E CB 1.363 31.026 29.700 -0.061 0.000 1.296 94 E HN 0.041 nan 8.360 nan 0.000 0.404 95 A N 3.401 126.127 122.820 -0.157 0.000 1.984 95 A HA 0.147 4.467 4.320 -0.000 0.000 0.214 95 A C 0.531 177.922 177.584 -0.322 0.000 1.173 95 A CA 0.183 52.014 52.037 -0.345 0.000 0.673 95 A CB 0.272 19.085 19.000 -0.311 0.000 0.830 95 A HN 0.385 nan 8.150 nan 0.000 0.453 96 V N 2.706 122.417 119.914 -0.339 0.000 2.540 96 V HA -0.126 3.994 4.120 -0.000 0.000 0.297 96 V C 1.600 177.401 176.094 -0.489 0.000 1.024 96 V CA 0.211 62.224 62.300 -0.479 0.000 1.105 96 V CB 0.037 31.396 31.823 -0.772 0.000 0.938 96 V HN 0.788 nan 8.190 nan 0.000 0.482 97 W N 6.665 127.774 121.300 -0.317 0.000 2.304 97 W HA -0.274 4.386 4.660 -0.000 0.000 0.315 97 W C 1.559 178.047 176.519 -0.051 0.000 1.233 97 W CA 1.894 59.156 57.345 -0.139 0.000 1.261 97 W CB -1.001 28.439 29.460 -0.034 0.000 1.150 97 W HN 0.718 nan 8.180 nan 0.000 0.494 98 F N 0.984 120.157 119.950 -1.295 0.000 2.769 98 F HA 0.362 4.888 4.527 -0.000 0.000 0.304 98 F C 1.582 177.090 175.800 -0.487 0.000 1.158 98 F CA 0.093 57.400 58.000 -1.154 0.000 1.398 98 F CB -0.623 37.333 39.000 -1.740 0.000 1.094 98 F HN -0.242 nan 8.300 nan 0.000 0.553 99 K N 0.123 120.213 120.400 -0.517 0.000 2.502 99 K HA 0.378 4.698 4.320 -0.000 0.000 0.211 99 K C 2.055 178.566 176.600 -0.148 0.000 1.259 99 K CA 0.676 56.788 56.287 -0.293 0.000 0.983 99 K CB 0.374 32.626 32.500 -0.413 0.000 1.054 99 K HN 0.258 nan 8.250 nan 0.000 0.572 100 A N 1.835 124.573 122.820 -0.138 0.000 1.903 100 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 100 A C 2.292 179.871 177.584 -0.008 0.000 1.191 100 A CA 2.372 54.377 52.037 -0.054 0.000 0.638 100 A CB -1.330 17.662 19.000 -0.013 0.000 0.823 100 A HN 0.359 nan 8.150 nan 0.000 0.451 101 G N -0.007 108.805 108.800 0.020 0.000 2.469 101 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.219 101 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.219 101 G C 1.914 176.807 174.900 -0.012 0.000 1.150 101 G CA 2.049 47.161 45.100 0.020 0.000 0.763 101 G HN 1.078 nan 8.290 nan 0.000 0.561 102 S N 0.254 115.990 115.700 0.060 0.000 2.493 102 S HA -0.153 4.317 4.470 -0.000 0.000 0.243 102 S C 2.082 176.726 174.600 0.073 0.000 0.991 102 S CA 1.551 59.852 58.200 0.169 0.000 0.957 102 S CB -0.383 62.926 63.200 0.182 0.000 0.756 102 S HN 0.620 nan 8.310 nan 0.000 0.521 103 Q N 0.195 119.992 119.800 -0.005 0.000 2.181 103 Q HA -0.054 4.286 4.340 -0.000 0.000 0.205 103 Q C 1.976 177.930 176.000 -0.076 0.000 0.980 103 Q CA 1.383 57.178 55.803 -0.012 0.000 0.862 103 Q CB -0.516 28.222 28.738 -0.001 0.000 0.905 103 Q HN 0.593 nan 8.270 nan 0.000 0.429 104 I N -0.090 120.350 120.570 -0.217 0.000 2.530 104 I HA -0.216 3.954 4.170 -0.000 0.000 0.257 104 I C 0.869 176.771 176.117 -0.358 0.000 1.179 104 I CA 1.243 62.340 61.300 -0.339 0.000 1.440 104 I CB 0.024 37.721 38.000 -0.504 0.000 1.087 104 I HN 0.064 nan 8.210 nan 0.000 0.440 105 F N -0.311 119.636 119.950 -0.005 0.000 2.727 105 F HA 0.252 4.779 4.527 -0.000 0.000 0.302 105 F C 1.672 177.465 175.800 -0.011 0.000 1.097 105 F CA -0.036 57.958 58.000 -0.010 0.000 1.330 105 F CB -1.133 37.860 39.000 -0.012 0.000 1.084 105 F HN -0.016 nan 8.300 nan 0.000 0.578 106 S N -0.522 115.250 115.700 0.119 0.000 2.600 106 S HA 0.071 4.541 4.470 -0.000 0.000 0.265 106 S C 1.356 175.986 174.600 0.049 0.000 1.325 106 S CA -0.508 57.738 58.200 0.077 0.000 1.002 106 S CB 1.211 64.440 63.200 0.048 0.000 0.921 106 S HN 0.334 nan 8.310 nan 0.000 0.554 107 E N 1.783 122.008 120.200 0.042 0.000 2.086 107 E HA -0.143 4.207 4.350 -0.000 0.000 0.200 107 E C 1.925 178.538 176.600 0.023 0.000 1.012 107 E CA 1.680 58.100 56.400 0.033 0.000 0.812 107 E CB -0.845 28.874 29.700 0.031 0.000 0.743 107 E HN 0.913 nan 8.360 nan 0.000 0.453 108 G N -1.067 107.748 108.800 0.024 0.000 2.880 108 G HA2 0.330 4.290 3.960 -0.000 0.000 0.209 108 G HA3 0.330 4.290 3.960 -0.000 0.000 0.209 108 G C 0.642 175.508 174.900 -0.056 0.000 1.157 108 G CA 0.359 45.475 45.100 0.027 0.000 0.779 108 G HN 0.646 nan 8.290 nan 0.000 0.539 109 G N -0.679 108.082 108.800 -0.064 0.000 2.587 109 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.212 109 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.212 109 G C -0.589 174.269 174.900 -0.070 0.000 1.327 109 G CA -0.271 44.754 45.100 -0.124 0.000 0.898 109 G HN 0.767 nan 8.290 nan 0.000 0.551 110 L N 1.187 122.368 121.223 -0.070 0.000 2.277 110 L HA 0.505 4.845 4.340 -0.000 0.000 0.284 110 L C -0.876 176.039 176.870 0.074 0.000 1.028 110 L CA -0.820 54.026 54.840 0.009 0.000 0.835 110 L CB 0.730 42.794 42.059 0.009 0.000 1.215 110 L HN 0.512 nan 8.230 nan 0.000 0.425 111 D N 4.338 124.804 120.400 0.111 0.000 2.280 111 D HA 0.103 4.743 4.640 -0.000 0.000 0.236 111 D C -0.620 175.784 176.300 0.174 0.000 1.082 111 D CA -0.104 53.994 54.000 0.163 0.000 0.834 111 D CB 1.283 42.171 40.800 0.145 0.000 1.100 111 D HN 0.320 nan 8.370 nan 0.000 0.486 112 Y N 2.701 123.057 120.300 0.093 0.000 2.721 112 Y HA -0.032 4.517 4.550 -0.000 0.000 0.329 112 Y C 1.427 177.366 175.900 0.064 0.000 1.211 112 Y CA 0.446 58.613 58.100 0.112 0.000 1.512 112 Y CB 0.177 38.697 38.460 0.099 0.000 1.249 112 Y HN 0.452 nan 8.280 nan 0.000 0.549 113 L N 5.274 126.369 121.223 -0.213 0.000 4.001 113 L HA -0.367 3.972 4.340 -0.000 0.000 0.413 113 L C 1.301 177.920 176.870 -0.418 0.000 1.185 113 L CA 0.817 55.431 54.840 -0.377 0.000 0.963 113 L CB -1.824 40.154 42.059 -0.135 0.000 1.976 113 L HN 1.136 nan 8.230 nan 0.000 0.939 114 G N -0.875 107.776 108.800 -0.249 0.000 2.189 114 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.267 114 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.267 114 G C 0.255 175.113 174.900 -0.068 0.000 0.975 114 G CA 0.597 45.598 45.100 -0.165 0.000 0.644 114 G HN 0.524 nan 8.290 nan 0.000 0.537 115 N N 0.895 119.580 118.700 -0.026 0.000 2.422 115 N HA 0.403 5.143 4.740 -0.000 0.000 0.264 115 N C -1.203 174.339 175.510 0.054 0.000 1.063 115 N CA -1.978 51.078 53.050 0.010 0.000 0.959 115 N CB 1.632 40.135 38.487 0.027 0.000 1.087 115 N HN -0.013 nan 8.380 nan 0.000 0.483 116 P HA 0.024 nan 4.420 nan 0.000 0.228 116 P C 0.406 177.668 177.300 -0.063 0.000 1.151 116 P CA 0.869 63.980 63.100 0.019 0.000 0.770 116 P CB 0.397 32.072 31.700 -0.042 0.000 0.786 117 S N -1.155 114.531 115.700 -0.025 0.000 2.575 117 S HA 0.164 4.633 4.470 -0.000 0.000 0.215 117 S C 0.558 175.171 174.600 0.021 0.000 0.966 117 S CA 0.164 58.347 58.200 -0.029 0.000 0.911 117 S CB -0.319 62.867 63.200 -0.022 0.000 0.780 117 S HN 0.107 nan 8.310 nan 0.000 0.514 118 L N 1.289 122.557 121.223 0.075 0.000 2.319 118 L HA 0.397 4.737 4.340 -0.000 0.000 0.281 118 L C 0.870 177.827 176.870 0.145 0.000 1.005 118 L CA -0.618 54.282 54.840 0.101 0.000 0.828 118 L CB 1.434 43.592 42.059 0.165 0.000 1.227 118 L HN -0.091 nan 8.230 nan 0.000 0.415 119 V N 1.380 121.350 119.914 0.094 0.000 0.565 119 V HA -0.472 3.648 4.120 -0.000 0.000 0.092 119 V C 1.073 177.271 176.094 0.174 0.000 1.978 119 V CA 2.277 64.640 62.300 0.106 0.000 3.460 119 V CB -1.579 30.314 31.823 0.116 0.000 0.751 119 V HN 1.148 nan 8.190 nan 0.000 0.781 120 H N 0.122 119.228 119.070 0.061 0.000 2.655 120 H HA -0.053 4.503 4.556 -0.000 0.000 0.313 120 H C 0.366 175.715 175.328 0.035 0.000 1.141 120 H CA 1.211 57.286 56.048 0.045 0.000 1.138 120 H CB -1.169 28.613 29.762 0.033 0.000 1.446 120 H HN 1.746 nan 8.280 nan 0.000 0.415 121 A N 0.654 123.456 122.820 -0.029 0.000 2.511 121 A HA 0.256 4.575 4.320 -0.000 0.000 0.242 121 A C 1.143 178.640 177.584 -0.146 0.000 1.069 121 A CA 0.539 52.539 52.037 -0.062 0.000 0.763 121 A CB 0.404 19.396 19.000 -0.013 0.000 1.001 121 A HN 0.635 nan 8.150 nan 0.000 0.498 122 Q N 0.689 120.420 119.800 -0.116 0.000 2.342 122 Q HA 0.135 4.475 4.340 -0.000 0.000 0.261 122 Q C 0.331 176.290 176.000 -0.068 0.000 0.841 122 Q CA 0.514 56.248 55.803 -0.115 0.000 0.969 122 Q CB 0.420 29.095 28.738 -0.106 0.000 1.136 122 Q HN 0.669 nan 8.270 nan 0.000 0.528 123 S N 1.149 116.825 115.700 -0.040 0.000 2.448 123 S HA 0.282 4.751 4.470 -0.000 0.000 0.320 123 S C 0.760 175.355 174.600 -0.009 0.000 1.071 123 S CA -0.394 57.799 58.200 -0.012 0.000 1.113 123 S CB 0.551 63.763 63.200 0.020 0.000 0.972 123 S HN 0.174 nan 8.310 nan 0.000 0.465 124 I N 6.330 126.877 120.570 -0.038 0.000 2.394 124 I HA -0.025 4.145 4.170 -0.000 0.000 0.251 124 I C 1.656 177.829 176.117 0.093 0.000 1.136 124 I CA 1.430 62.714 61.300 -0.028 0.000 1.425 124 I CB -0.245 37.685 38.000 -0.116 0.000 1.079 124 I HN 0.793 nan 8.210 nan 0.000 0.425 125 L N 0.207 121.489 121.223 0.098 0.000 2.046 125 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 125 L C 2.653 179.697 176.870 0.290 0.000 1.077 125 L CA 1.448 56.405 54.840 0.195 0.000 0.747 125 L CB -0.915 41.215 42.059 0.119 0.000 0.896 125 L HN 0.324 nan 8.230 nan 0.000 0.432 126 A N 0.085 122.999 122.820 0.157 0.000 1.930 126 A HA -0.152 4.167 4.320 -0.000 0.000 0.217 126 A C 2.192 179.833 177.584 0.096 0.000 1.175 126 A CA 1.302 53.407 52.037 0.113 0.000 0.627 126 A CB -0.578 18.461 19.000 0.064 0.000 0.815 126 A HN 0.351 nan 8.150 nan 0.000 0.443 127 I N -2.251 118.380 120.570 0.101 0.000 2.179 127 I HA -0.274 3.895 4.170 -0.000 0.000 0.242 127 I C 2.451 178.634 176.117 0.110 0.000 1.088 127 I CA 1.756 63.105 61.300 0.082 0.000 1.357 127 I CB -0.416 37.627 38.000 0.071 0.000 1.051 127 I HN 0.746 nan 8.210 nan 0.000 0.409 128 W N 2.087 123.383 121.300 -0.006 0.000 2.335 128 W HA -0.258 4.402 4.660 -0.000 0.000 0.311 128 W C 2.570 179.089 176.519 0.001 0.000 1.213 128 W CA 2.024 59.368 57.345 -0.001 0.000 1.274 128 W CB -0.355 29.105 29.460 -0.000 0.000 1.148 128 W HN 0.098 nan 8.180 nan 0.000 0.498 129 A N -0.027 122.668 122.820 -0.209 0.000 1.883 129 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 129 A C 2.031 179.398 177.584 -0.361 0.000 1.186 129 A CA 2.085 53.816 52.037 -0.510 0.000 0.624 129 A CB -1.567 17.366 19.000 -0.113 0.000 0.822 129 A HN 0.460 nan 8.150 nan 0.000 0.444 130 C N -1.110 118.086 119.300 -0.174 0.000 2.425 130 C HA -0.122 4.338 4.460 -0.000 0.000 0.277 130 C C 2.846 177.748 174.990 -0.146 0.000 1.280 130 C CA 1.292 60.236 59.018 -0.123 0.000 1.744 130 C CB -1.298 26.411 27.740 -0.052 0.000 1.989 130 C HN 0.759 nan 8.230 nan 0.000 0.491 131 Q N 0.344 120.046 119.800 -0.164 0.000 2.167 131 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 131 Q C 2.144 178.025 176.000 -0.199 0.000 0.970 131 Q CA 1.437 57.160 55.803 -0.133 0.000 0.855 131 Q CB 0.069 28.759 28.738 -0.080 0.000 0.911 131 Q HN 0.567 nan 8.270 nan 0.000 0.438 132 V N 0.958 120.651 119.914 -0.369 0.000 2.358 132 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 132 V C 2.290 178.242 176.094 -0.237 0.000 1.047 132 V CA 1.128 63.214 62.300 -0.356 0.000 1.035 132 V CB -0.418 31.050 31.823 -0.591 0.000 0.658 132 V HN 0.395 nan 8.190 nan 0.000 0.452 133 I N -0.274 120.159 120.570 -0.227 0.000 2.133 133 I HA -0.177 3.993 4.170 -0.000 0.000 0.238 133 I C 2.394 178.434 176.117 -0.128 0.000 1.074 133 I CA 1.753 62.958 61.300 -0.159 0.000 1.342 133 I CB -1.107 36.814 38.000 -0.132 0.000 1.053 133 I HN 0.254 nan 8.210 nan 0.000 0.404 134 L N -0.380 120.781 121.223 -0.104 0.000 1.994 134 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 134 L C 2.700 179.530 176.870 -0.068 0.000 1.071 134 L CA 1.226 56.024 54.840 -0.069 0.000 0.745 134 L CB -0.541 41.497 42.059 -0.035 0.000 0.892 134 L HN 0.209 nan 8.230 nan 0.000 0.431 135 M N -0.270 119.298 119.600 -0.055 0.000 2.175 135 M HA -0.055 4.425 4.480 -0.000 0.000 0.264 135 M C 2.413 178.673 176.300 -0.067 0.000 1.063 135 M CA 1.675 56.963 55.300 -0.020 0.000 1.119 135 M CB -1.840 30.768 32.600 0.014 0.000 1.377 135 M HN 0.291 nan 8.290 nan 0.000 0.415 136 G N 0.080 108.817 108.800 -0.104 0.000 2.440 136 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.218 136 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.218 136 G C 1.669 176.458 174.900 -0.186 0.000 1.154 136 G CA 1.427 46.454 45.100 -0.121 0.000 0.767 136 G HN 0.537 nan 8.290 nan 0.000 0.552 137 A N 0.540 123.210 122.820 -0.250 0.000 1.855 137 A HA 0.039 4.359 4.320 -0.000 0.000 0.215 137 A C 2.721 179.879 177.584 -0.711 0.000 1.191 137 A CA 2.744 54.483 52.037 -0.496 0.000 0.613 137 A CB -0.985 17.757 19.000 -0.429 0.000 0.829 137 A HN 0.963 nan 8.150 nan 0.000 0.442 138 V N -2.568 117.136 119.914 -0.350 0.000 2.759 138 V HA -0.127 3.993 4.120 -0.000 0.000 0.256 138 V C 1.843 177.908 176.094 -0.048 0.000 1.080 138 V CA 2.200 64.428 62.300 -0.120 0.000 1.101 138 V CB -0.722 31.131 31.823 0.050 0.000 0.698 138 V HN 0.438 nan 8.190 nan 0.000 0.477 139 E N 1.575 121.732 120.200 -0.073 0.000 2.112 139 E HA 0.001 4.351 4.350 -0.000 0.000 0.190 139 E C 2.295 178.875 176.600 -0.035 0.000 0.979 139 E CA 1.382 57.770 56.400 -0.021 0.000 0.814 139 E CB -0.523 29.174 29.700 -0.006 0.000 0.762 139 E HN 0.706 nan 8.360 nan 0.000 0.460 140 G N -0.142 108.595 108.800 -0.105 0.000 2.408 140 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 140 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 140 G C 1.464 176.395 174.900 0.052 0.000 1.150 140 G CA 0.297 45.356 45.100 -0.068 0.000 0.776 140 G HN 0.300 nan 8.290 nan 0.000 0.542 141 Y N 0.097 120.401 120.300 0.006 0.000 2.242 141 Y HA -0.065 4.485 4.550 -0.000 0.000 0.291 141 Y C 3.039 178.936 175.900 -0.006 0.000 1.137 141 Y CA 0.893 59.000 58.100 0.012 0.000 1.181 141 Y CB 0.009 38.489 38.460 0.033 0.000 0.989 141 Y HN 0.104 nan 8.280 nan 0.000 0.527 142 R N 0.467 121.045 120.500 0.129 0.000 2.120 142 R HA -0.160 4.180 4.340 -0.000 0.000 0.234 142 R C 1.701 178.006 176.300 0.009 0.000 1.123 142 R CA 1.240 57.350 56.100 0.018 0.000 0.975 142 R CB -0.063 30.219 30.300 -0.029 0.000 0.866 142 R HN 0.257 nan 8.270 nan 0.000 0.446 143 I N -0.125 120.463 120.570 0.030 0.000 2.429 143 I HA 0.003 4.173 4.170 -0.000 0.000 0.247 143 I C 2.138 178.274 176.117 0.031 0.000 1.099 143 I CA 1.247 62.558 61.300 0.018 0.000 1.422 143 I CB -1.001 37.006 38.000 0.013 0.000 1.112 143 I HN 0.224 nan 8.210 nan 0.000 0.430 144 A N -0.223 122.633 122.820 0.059 0.000 2.169 144 A HA 0.512 4.832 4.320 -0.000 0.000 0.210 144 A C 1.206 178.828 177.584 0.063 0.000 1.168 144 A CA 0.680 52.753 52.037 0.060 0.000 0.813 144 A CB -0.204 18.839 19.000 0.072 0.000 0.861 144 A HN 0.525 nan 8.150 nan 0.000 0.481 145 G N -2.865 105.985 108.800 0.083 0.000 2.662 145 G HA2 0.482 4.442 3.960 -0.000 0.000 0.686 145 G HA3 0.482 4.442 3.960 -0.000 0.000 0.686 145 G C 0.073 174.985 174.900 0.020 0.000 1.271 145 G CA -0.375 44.755 45.100 0.049 0.000 0.816 145 G HN 1.860 nan 8.290 nan 0.000 0.608 146 G N -1.026 107.708 108.800 -0.110 0.000 2.450 146 G HA2 0.763 4.723 3.960 -0.000 0.000 0.273 146 G HA3 0.763 4.723 3.960 -0.000 0.000 0.273 146 G C -1.975 172.706 174.900 -0.365 0.000 1.221 146 G CA 0.673 45.542 45.100 -0.385 0.000 0.900 146 G HN 0.756 nan 8.290 nan 0.000 0.483 147 P HA -0.040 nan 4.420 nan 0.000 0.218 147 P C 1.431 178.627 177.300 -0.173 0.000 1.150 147 P CA 1.089 64.010 63.100 -0.300 0.000 0.841 147 P CB 0.104 31.612 31.700 -0.319 0.000 0.784 148 L N -2.613 118.531 121.223 -0.132 0.000 2.700 148 L HA 0.408 4.748 4.340 -0.000 0.000 0.234 148 L C 0.918 177.813 176.870 0.041 0.000 1.156 148 L CA -0.199 54.614 54.840 -0.044 0.000 0.946 148 L CB -0.300 41.758 42.059 -0.003 0.000 1.216 148 L HN 0.085 nan 8.230 nan 0.000 0.493 149 G N -0.224 108.580 108.800 0.007 0.000 2.359 149 G HA2 0.042 4.002 3.960 -0.000 0.000 0.314 149 G HA3 0.042 4.002 3.960 -0.000 0.000 0.314 149 G C -1.733 173.179 174.900 0.020 0.000 1.364 149 G CA -0.832 44.289 45.100 0.035 0.000 0.978 149 G HN -0.091 nan 8.290 nan 0.000 0.615 150 E N -1.001 119.214 120.200 0.024 0.000 2.222 150 E HA 0.626 4.976 4.350 -0.000 0.000 0.272 150 E C 0.229 176.846 176.600 0.028 0.000 0.982 150 E CA -0.522 55.889 56.400 0.018 0.000 0.842 150 E CB 1.821 31.528 29.700 0.013 0.000 1.144 150 E HN 0.609 nan 8.360 nan 0.000 0.397 151 V N 5.296 125.224 119.914 0.023 0.000 2.415 151 V HA 0.069 4.189 4.120 -0.000 0.000 0.267 151 V C 0.983 177.092 176.094 0.025 0.000 1.042 151 V CA 0.226 62.538 62.300 0.020 0.000 1.000 151 V CB 0.079 31.910 31.823 0.014 0.000 1.015 151 V HN 0.645 nan 8.190 nan 0.000 0.478 152 V N 1.421 121.356 119.914 0.034 0.000 2.988 152 V HA 0.388 4.508 4.120 -0.000 0.000 0.223 152 V C 0.642 176.770 176.094 0.057 0.000 1.144 152 V CA 0.229 62.556 62.300 0.045 0.000 1.242 152 V CB -0.009 31.847 31.823 0.054 0.000 1.073 152 V HN 0.652 nan 8.190 nan 0.000 0.508 153 D N 1.436 121.884 120.400 0.081 0.000 2.373 153 D HA 0.354 4.994 4.640 -0.000 0.000 0.227 153 D C -1.899 174.428 176.300 0.045 0.000 1.091 153 D CA -2.000 52.065 54.000 0.107 0.000 0.840 153 D CB 1.849 42.782 40.800 0.222 0.000 1.060 153 D HN 0.040 nan 8.370 nan 0.000 0.502 154 P HA -0.164 nan 4.420 nan 0.000 0.219 154 P C 1.286 178.500 177.300 -0.144 0.000 1.153 154 P CA 1.226 64.289 63.100 -0.061 0.000 0.865 154 P CB 0.364 32.030 31.700 -0.057 0.000 0.788 155 L N -4.740 116.350 121.223 -0.222 0.000 2.470 155 L HA 0.065 4.405 4.340 -0.000 0.000 0.219 155 L C 0.426 176.912 176.870 -0.639 0.000 1.071 155 L CA 0.310 54.843 54.840 -0.510 0.000 0.850 155 L CB -0.029 41.556 42.059 -0.791 0.000 1.040 155 L HN -0.076 nan 8.230 nan 0.000 0.475 156 Y N -0.874 119.457 120.300 0.052 0.000 2.638 156 Y HA 0.300 4.850 4.550 -0.000 0.000 0.367 156 Y C -1.634 174.318 175.900 0.087 0.000 1.001 156 Y CA -2.243 55.934 58.100 0.129 0.000 1.133 156 Y CB -0.237 38.420 38.460 0.327 0.000 1.199 156 Y HN -0.058 nan 8.280 nan 0.000 0.642 157 P HA -0.144 nan 4.420 nan 0.000 0.215 157 P C 1.258 178.636 177.300 0.131 0.000 1.163 157 P CA 2.269 65.416 63.100 0.079 0.000 0.894 157 P CB 0.250 31.934 31.700 -0.027 0.000 0.791 158 G N -2.228 106.664 108.800 0.154 0.000 2.562 158 G HA2 0.081 4.041 3.960 -0.000 0.000 0.250 158 G HA3 0.081 4.041 3.960 -0.000 0.000 0.250 158 G C 0.739 175.713 174.900 0.125 0.000 1.269 158 G CA -0.131 45.022 45.100 0.089 0.000 0.919 158 G HN 0.659 nan 8.290 nan 0.000 0.574 159 G N -1.403 107.421 108.800 0.040 0.000 2.665 159 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.326 159 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.326 159 G C 1.737 176.622 174.900 -0.026 0.000 1.231 159 G CA 2.332 47.441 45.100 0.015 0.000 0.992 159 G HN 2.179 nan 8.290 nan 0.000 0.549 160 S N 0.432 116.085 115.700 -0.078 0.000 2.442 160 S HA 0.029 4.498 4.470 -0.000 0.000 0.236 160 S C 1.673 176.010 174.600 -0.439 0.000 1.007 160 S CA 2.014 60.038 58.200 -0.292 0.000 0.965 160 S CB -0.246 62.685 63.200 -0.447 0.000 0.773 160 S HN 0.428 nan 8.310 nan 0.000 0.504 161 F N 0.869 120.803 119.950 -0.027 0.000 2.660 161 F HA 0.286 4.813 4.527 -0.000 0.000 0.302 161 F C 0.733 176.520 175.800 -0.022 0.000 1.103 161 F CA -0.206 57.780 58.000 -0.023 0.000 1.340 161 F CB 0.369 39.360 39.000 -0.015 0.000 1.048 161 F HN 0.010 nan 8.300 nan 0.000 0.551 162 D N -0.840 119.594 120.400 0.057 0.000 3.100 162 D HA 0.214 4.854 4.640 -0.000 0.000 0.350 162 D C -1.915 174.369 176.300 -0.026 0.000 1.310 162 D CA -1.742 52.268 54.000 0.017 0.000 0.741 162 D CB 0.396 41.189 40.800 -0.011 0.000 1.248 162 D HN -0.102 nan 8.370 nan 0.000 0.527 163 P HA -0.141 nan 4.420 nan 0.000 0.215 163 P C 1.480 178.756 177.300 -0.040 0.000 1.163 163 P CA 1.013 64.081 63.100 -0.053 0.000 0.894 163 P CB 0.208 31.871 31.700 -0.063 0.000 0.791 164 L N -2.251 118.955 121.223 -0.029 0.000 2.622 164 L HA 0.078 4.418 4.340 -0.000 0.000 0.233 164 L C 1.322 178.177 176.870 -0.026 0.000 1.156 164 L CA 0.618 55.444 54.840 -0.023 0.000 0.866 164 L CB -1.448 40.602 42.059 -0.014 0.000 0.980 164 L HN 0.164 nan 8.230 nan 0.000 0.448 165 G N 0.611 109.390 108.800 -0.036 0.000 2.341 165 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.292 165 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.292 165 G C 0.839 175.710 174.900 -0.048 0.000 1.021 165 G CA 0.295 45.365 45.100 -0.051 0.000 0.905 165 G HN 0.408 nan 8.290 nan 0.000 0.508 166 L N -1.258 119.945 121.223 -0.033 0.000 2.362 166 L HA 0.083 4.422 4.340 -0.000 0.000 0.219 166 L C 2.572 179.427 176.870 -0.025 0.000 1.134 166 L CA 1.425 56.257 54.840 -0.013 0.000 0.807 166 L CB -0.191 41.876 42.059 0.014 0.000 0.927 166 L HN 0.533 nan 8.230 nan 0.000 0.447 167 A N -1.492 121.264 122.820 -0.107 0.000 2.500 167 A HA 0.074 4.394 4.320 -0.000 0.000 0.267 167 A C 1.164 178.568 177.584 -0.300 0.000 1.290 167 A CA -0.243 51.651 52.037 -0.238 0.000 0.928 167 A CB -0.114 18.532 19.000 -0.591 0.000 1.066 167 A HN 0.167 nan 8.150 nan 0.000 0.516 168 D N 0.617 120.923 120.400 -0.155 0.000 2.178 168 D HA -0.099 4.540 4.640 -0.000 0.000 0.202 168 D C 0.190 176.450 176.300 -0.067 0.000 0.974 168 D CA 0.970 54.898 54.000 -0.121 0.000 0.841 168 D CB 0.017 40.772 40.800 -0.074 0.000 0.953 168 D HN 0.522 nan 8.370 nan 0.000 0.478 169 D N 0.375 120.760 120.400 -0.025 0.000 2.325 169 D HA 0.072 4.712 4.640 -0.000 0.000 0.251 169 D C -1.750 174.587 176.300 0.062 0.000 1.196 169 D CA -2.000 52.008 54.000 0.014 0.000 0.866 169 D CB 1.784 42.597 40.800 0.021 0.000 1.101 169 D HN -0.198 nan 8.370 nan 0.000 0.476 170 P HA -0.217 nan 4.420 nan 0.000 0.217 170 P C 1.035 178.387 177.300 0.086 0.000 1.158 170 P CA 1.259 64.422 63.100 0.105 0.000 0.887 170 P CB 0.232 31.958 31.700 0.043 0.000 0.792 171 E N -0.809 119.417 120.200 0.043 0.000 2.051 171 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 171 E C 1.985 178.624 176.600 0.065 0.000 0.991 171 E CA 1.203 57.618 56.400 0.026 0.000 0.799 171 E CB -0.530 29.182 29.700 0.020 0.000 0.748 171 E HN 0.074 nan 8.360 nan 0.000 0.449 172 A N 0.648 123.520 122.820 0.087 0.000 1.933 172 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 172 A C 1.974 179.659 177.584 0.169 0.000 1.175 172 A CA 1.096 53.196 52.037 0.105 0.000 0.628 172 A CB -0.776 18.273 19.000 0.082 0.000 0.814 172 A HN 0.486 nan 8.150 nan 0.000 0.444 173 F N 1.292 121.229 119.950 -0.021 0.000 2.102 173 F HA -0.112 4.415 4.527 -0.000 0.000 0.298 173 F C 2.542 178.313 175.800 -0.048 0.000 1.105 173 F CA 0.850 58.823 58.000 -0.045 0.000 1.239 173 F CB -0.970 37.988 39.000 -0.070 0.000 0.991 173 F HN 0.260 nan 8.300 nan 0.000 0.474 174 A N -0.300 122.478 122.820 -0.071 0.000 1.940 174 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 174 A C 2.325 179.955 177.584 0.076 0.000 1.176 174 A CA 1.871 53.816 52.037 -0.154 0.000 0.631 174 A CB -0.880 17.979 19.000 -0.234 0.000 0.814 174 A HN 0.544 nan 8.150 nan 0.000 0.446 175 E N -0.423 119.839 120.200 0.104 0.000 2.051 175 E HA -0.066 4.284 4.350 -0.000 0.000 0.189 175 E C 2.000 178.615 176.600 0.025 0.000 0.979 175 E CA 0.696 57.167 56.400 0.118 0.000 0.803 175 E CB -0.156 29.624 29.700 0.133 0.000 0.761 175 E HN 0.633 nan 8.360 nan 0.000 0.451 176 L N 0.905 122.161 121.223 0.054 0.000 2.079 176 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 176 L C 2.518 179.403 176.870 0.024 0.000 1.081 176 L CA 1.260 56.134 54.840 0.057 0.000 0.752 176 L CB -0.260 41.882 42.059 0.137 0.000 0.896 176 L HN 0.054 nan 8.230 nan 0.000 0.433 177 K N -0.539 119.843 120.400 -0.030 0.000 2.057 177 K HA -0.149 4.170 4.320 -0.000 0.000 0.207 177 K C 2.034 178.613 176.600 -0.035 0.000 1.049 177 K CA 1.292 57.545 56.287 -0.055 0.000 0.931 177 K CB -0.216 32.133 32.500 -0.251 0.000 0.714 177 K HN 0.117 nan 8.250 nan 0.000 0.440 178 V N 1.865 121.722 119.914 -0.095 0.000 2.295 178 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 178 V C 2.044 178.004 176.094 -0.222 0.000 1.049 178 V CA 1.739 63.907 62.300 -0.219 0.000 1.024 178 V CB -0.391 31.150 31.823 -0.470 0.000 0.648 178 V HN 0.302 nan 8.190 nan 0.000 0.447 179 K N -0.268 120.017 120.400 -0.191 0.000 2.103 179 K HA -0.248 4.072 4.320 -0.000 0.000 0.207 179 K C 2.242 178.799 176.600 -0.071 0.000 1.048 179 K CA 1.803 58.005 56.287 -0.143 0.000 0.930 179 K CB -0.173 32.276 32.500 -0.085 0.000 0.716 179 K HN 0.561 nan 8.250 nan 0.000 0.444 180 E N 0.804 120.990 120.200 -0.024 0.000 2.047 180 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 180 E C 2.006 178.608 176.600 0.004 0.000 0.987 180 E CA 0.828 57.236 56.400 0.014 0.000 0.799 180 E CB 0.159 29.904 29.700 0.074 0.000 0.752 180 E HN 0.127 nan 8.360 nan 0.000 0.449 181 I N 1.489 122.062 120.570 0.005 0.000 2.286 181 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 181 I C 2.231 178.337 176.117 -0.018 0.000 1.115 181 I CA 1.349 62.654 61.300 0.009 0.000 1.392 181 I CB -0.707 37.309 38.000 0.028 0.000 1.065 181 I HN 0.163 nan 8.210 nan 0.000 0.418 182 K N 0.331 120.697 120.400 -0.056 0.000 2.025 182 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 182 K C 1.797 178.358 176.600 -0.065 0.000 1.049 182 K CA 0.910 57.152 56.287 -0.076 0.000 0.933 182 K CB -0.300 32.122 32.500 -0.130 0.000 0.714 182 K HN 0.385 nan 8.250 nan 0.000 0.438 183 N N 0.674 119.341 118.700 -0.055 0.000 2.166 183 N HA -0.117 4.623 4.740 -0.000 0.000 0.186 183 N C 1.988 177.479 175.510 -0.031 0.000 1.019 183 N CA 1.342 54.367 53.050 -0.042 0.000 0.856 183 N CB -0.195 38.274 38.487 -0.030 0.000 0.993 183 N HN 0.305 nan 8.380 nan 0.000 0.426 184 G N 1.303 110.091 108.800 -0.019 0.000 2.421 184 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.216 184 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.216 184 G C 1.730 176.631 174.900 0.002 0.000 1.171 184 G CA 0.366 45.465 45.100 -0.002 0.000 0.775 184 G HN 0.295 nan 8.290 nan 0.000 0.543 185 R N -0.631 119.865 120.500 -0.006 0.000 2.096 185 R HA 0.011 4.351 4.340 -0.000 0.000 0.235 185 R C 2.451 178.753 176.300 0.003 0.000 1.127 185 R CA 1.025 57.126 56.100 0.002 0.000 0.968 185 R CB -0.463 29.824 30.300 -0.021 0.000 0.861 185 R HN 0.364 nan 8.270 nan 0.000 0.440 186 L N 0.707 121.906 121.223 -0.040 0.000 2.046 186 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 186 L C 2.186 179.049 176.870 -0.013 0.000 1.077 186 L CA 1.946 56.755 54.840 -0.052 0.000 0.747 186 L CB -0.656 41.357 42.059 -0.078 0.000 0.896 186 L HN 0.121 nan 8.230 nan 0.000 0.432 187 A N -0.637 122.159 122.820 -0.041 0.000 1.902 187 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 187 A C 2.273 179.792 177.584 -0.108 0.000 1.181 187 A CA 2.155 54.137 52.037 -0.092 0.000 0.623 187 A CB -0.540 18.420 19.000 -0.067 0.000 0.818 187 A HN 0.539 nan 8.150 nan 0.000 0.443 188 M N -2.212 117.374 119.600 -0.023 0.000 2.086 188 M HA -0.082 4.398 4.480 -0.000 0.000 0.261 188 M C 2.185 178.483 176.300 -0.003 0.000 1.067 188 M CA 1.850 57.146 55.300 -0.007 0.000 1.116 188 M CB -0.515 32.115 32.600 0.050 0.000 1.348 188 M HN 0.514 nan 8.290 nan 0.000 0.407 189 F N 1.027 120.913 119.950 -0.106 0.000 2.091 189 F HA -0.265 4.262 4.527 -0.000 0.000 0.299 189 F C 2.467 178.201 175.800 -0.109 0.000 1.103 189 F CA 2.033 59.981 58.000 -0.086 0.000 1.228 189 F CB -0.198 38.753 39.000 -0.081 0.000 0.984 189 F HN 0.032 nan 8.300 nan 0.000 0.477 190 S N -0.033 115.676 115.700 0.016 0.000 2.402 190 S HA -0.151 4.319 4.470 -0.000 0.000 0.229 190 S C 1.954 176.142 174.600 -0.687 0.000 1.021 190 S CA 1.114 59.148 58.200 -0.276 0.000 0.974 190 S CB -0.209 62.794 63.200 -0.329 0.000 0.800 190 S HN 0.298 nan 8.310 nan 0.000 0.484 191 M N 0.245 119.464 119.600 -0.635 0.000 2.175 191 M HA 0.065 4.545 4.480 -0.000 0.000 0.264 191 M C 1.815 177.615 176.300 -0.834 0.000 1.063 191 M CA 1.049 55.823 55.300 -0.877 0.000 1.119 191 M CB -1.150 31.043 32.600 -0.677 0.000 1.377 191 M HN 0.348 nan 8.290 nan 0.000 0.415 192 F N 0.882 120.502 119.950 -0.550 0.000 2.171 192 F HA -0.080 4.447 4.527 -0.000 0.000 0.300 192 F C 2.181 177.834 175.800 -0.245 0.000 1.090 192 F CA 1.691 59.510 58.000 -0.300 0.000 1.293 192 F CB -0.692 38.151 39.000 -0.261 0.000 1.013 192 F HN 0.179 nan 8.300 nan 0.000 0.486 193 G N -0.367 108.319 108.800 -0.191 0.000 2.418 193 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 193 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 193 G C 1.887 176.804 174.900 0.029 0.000 1.158 193 G CA 0.767 45.793 45.100 -0.123 0.000 0.771 193 G HN 0.465 nan 8.290 nan 0.000 0.545 194 F N -0.156 119.644 119.950 -0.251 0.000 2.095 194 F HA -0.093 4.434 4.527 -0.000 0.000 0.298 194 F C 2.572 178.435 175.800 0.104 0.000 1.104 194 F CA 0.386 58.296 58.000 -0.150 0.000 1.232 194 F CB -0.233 38.451 39.000 -0.526 0.000 0.987 194 F HN 0.042 nan 8.300 nan 0.000 0.475 195 F N 0.165 120.187 119.950 0.119 0.000 2.095 195 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 195 F C 2.367 178.092 175.800 -0.124 0.000 1.104 195 F CA 0.709 58.736 58.000 0.045 0.000 1.232 195 F CB -1.571 37.353 39.000 -0.127 0.000 0.987 195 F HN -0.265 nan 8.300 nan 0.000 0.475 196 V N -0.271 119.583 119.914 -0.100 0.000 2.379 196 V HA -0.247 3.873 4.120 -0.000 0.000 0.245 196 V C 2.243 178.233 176.094 -0.173 0.000 1.044 196 V CA 1.618 63.779 62.300 -0.232 0.000 1.036 196 V CB -0.775 30.820 31.823 -0.379 0.000 0.664 196 V HN 0.352 nan 8.190 nan 0.000 0.453 197 Q N -0.070 119.674 119.800 -0.093 0.000 2.124 197 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 197 Q C 2.437 178.362 176.000 -0.125 0.000 0.977 197 Q CA 1.637 57.377 55.803 -0.105 0.000 0.850 197 Q CB -0.399 28.338 28.738 -0.002 0.000 0.901 197 Q HN 0.672 nan 8.270 nan 0.000 0.429 198 A N 1.331 124.110 122.820 -0.068 0.000 1.865 198 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 198 A C 2.070 179.390 177.584 -0.440 0.000 1.191 198 A CA 1.314 53.130 52.037 -0.367 0.000 0.623 198 A CB -0.746 17.945 19.000 -0.514 0.000 0.826 198 A HN 0.300 nan 8.150 nan 0.000 0.444 199 I N -0.438 119.953 120.570 -0.299 0.000 2.264 199 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 199 I C 2.242 178.278 176.117 -0.134 0.000 1.111 199 I CA 1.236 62.403 61.300 -0.222 0.000 1.382 199 I CB -0.207 37.688 38.000 -0.174 0.000 1.060 199 I HN 0.174 nan 8.210 nan 0.000 0.418 200 V N 0.233 120.028 119.914 -0.198 0.000 2.535 200 V HA -0.163 3.957 4.120 -0.000 0.000 0.246 200 V C 2.484 178.327 176.094 -0.417 0.000 1.045 200 V CA 2.188 64.363 62.300 -0.208 0.000 1.058 200 V CB -0.633 30.968 31.823 -0.369 0.000 0.689 200 V HN 0.607 nan 8.190 nan 0.000 0.461 201 T N -3.202 111.075 114.554 -0.461 0.000 3.040 201 T HA 0.266 4.616 4.350 -0.000 0.000 0.252 201 T C 1.697 176.345 174.700 -0.087 0.000 1.064 201 T CA 1.092 62.952 62.100 -0.401 0.000 1.110 201 T CB 0.609 69.306 68.868 -0.285 0.000 0.921 201 T HN 0.913 nan 8.240 nan 0.000 0.480 202 G N 1.533 110.272 108.800 -0.103 0.000 2.184 202 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.264 202 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.264 202 G C 0.017 175.018 174.900 0.168 0.000 0.975 202 G CA 0.609 45.700 45.100 -0.016 0.000 0.642 202 G HN 0.731 nan 8.290 nan 0.000 0.536 203 K N -0.355 120.143 120.400 0.164 0.000 2.316 203 K HA 0.648 4.968 4.320 -0.000 0.000 0.234 203 K C 0.782 177.540 176.600 0.264 0.000 1.054 203 K CA -0.503 55.900 56.287 0.195 0.000 0.879 203 K CB 1.188 33.751 32.500 0.106 0.000 1.252 203 K HN 0.270 nan 8.250 nan 0.000 0.471 204 G N 0.792 109.646 108.800 0.089 0.000 2.503 204 G HA2 0.173 4.133 3.960 -0.000 0.000 0.257 204 G HA3 0.173 4.133 3.960 -0.000 0.000 0.257 204 G C -1.996 172.938 174.900 0.056 0.000 1.214 204 G CA -1.245 43.878 45.100 0.039 0.000 0.839 204 G HN 0.244 nan 8.290 nan 0.000 0.559 205 P HA -0.144 nan 4.420 nan 0.000 0.215 205 P C 2.047 179.336 177.300 -0.019 0.000 1.157 205 P CA 0.977 64.024 63.100 -0.088 0.000 0.874 205 P CB 0.149 31.528 31.700 -0.536 0.000 0.790 206 L N -0.810 120.394 121.223 -0.031 0.000 2.141 206 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 206 L C 2.561 179.448 176.870 0.029 0.000 1.094 206 L CA 1.348 56.193 54.840 0.007 0.000 0.763 206 L CB -0.843 41.209 42.059 -0.012 0.000 0.908 206 L HN 0.052 nan 8.230 nan 0.000 0.437 207 E N 0.689 120.902 120.200 0.022 0.000 2.150 207 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 207 E C 1.794 178.437 176.600 0.072 0.000 0.985 207 E CA 0.928 57.352 56.400 0.040 0.000 0.814 207 E CB 0.079 29.798 29.700 0.032 0.000 0.752 207 E HN 0.549 nan 8.360 nan 0.000 0.466 208 N N 0.195 118.940 118.700 0.075 0.000 2.104 208 N HA -0.192 4.547 4.740 -0.000 0.000 0.190 208 N C 1.905 177.490 175.510 0.125 0.000 1.024 208 N CA 0.827 53.935 53.050 0.098 0.000 0.853 208 N CB -0.053 38.478 38.487 0.074 0.000 1.008 208 N HN 0.092 nan 8.380 nan 0.000 0.424 209 L N 1.198 122.488 121.223 0.112 0.000 2.056 209 L HA -0.006 4.333 4.340 -0.000 0.000 0.207 209 L C 2.169 179.126 176.870 0.146 0.000 1.078 209 L CA 1.332 56.258 54.840 0.143 0.000 0.749 209 L CB -0.738 41.390 42.059 0.116 0.000 0.901 209 L HN 0.065 nan 8.230 nan 0.000 0.433 210 A N -0.764 122.117 122.820 0.102 0.000 1.902 210 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 210 A C 2.020 179.660 177.584 0.092 0.000 1.181 210 A CA 1.929 54.014 52.037 0.081 0.000 0.623 210 A CB -0.822 18.213 19.000 0.057 0.000 0.818 210 A HN 0.530 nan 8.150 nan 0.000 0.443 211 D N -1.484 118.985 120.400 0.114 0.000 2.117 211 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 211 D C 1.772 178.164 176.300 0.154 0.000 0.987 211 D CA 1.748 55.822 54.000 0.123 0.000 0.829 211 D CB -0.514 40.370 40.800 0.141 0.000 0.961 211 D HN 0.679 nan 8.370 nan 0.000 0.460 212 H N 0.907 120.026 119.070 0.083 0.000 2.290 212 H HA -0.022 4.534 4.556 -0.000 0.000 0.298 212 H C 2.172 177.541 175.328 0.068 0.000 1.087 212 H CA 1.307 57.405 56.048 0.084 0.000 1.291 212 H CB -0.528 29.287 29.762 0.088 0.000 1.369 212 H HN 0.042 nan 8.280 nan 0.000 0.492 213 L N -0.311 120.919 121.223 0.011 0.000 2.191 213 L HA -0.124 4.216 4.340 -0.000 0.000 0.212 213 L C 2.725 179.567 176.870 -0.047 0.000 1.103 213 L CA 0.860 55.662 54.840 -0.063 0.000 0.769 213 L CB -0.588 41.481 42.059 0.017 0.000 0.908 213 L HN 0.415 nan 8.230 nan 0.000 0.438 214 A N -1.276 121.542 122.820 -0.003 0.000 2.015 214 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 214 A C 0.818 178.396 177.584 -0.009 0.000 1.163 214 A CA 1.486 53.526 52.037 0.005 0.000 0.646 214 A CB -0.037 18.980 19.000 0.028 0.000 0.806 214 A HN 0.419 nan 8.150 nan 0.000 0.448 215 D N -2.616 117.767 120.400 -0.028 0.000 2.684 215 D HA 0.078 4.718 4.640 -0.000 0.000 0.233 215 D C -2.418 173.853 176.300 -0.049 0.000 1.374 215 D CA -0.663 53.322 54.000 -0.026 0.000 0.906 215 D CB 0.662 41.468 40.800 0.009 0.000 1.526 215 D HN -0.003 nan 8.370 nan 0.000 0.518 216 P HA -0.161 nan 4.420 nan 0.000 0.216 216 P C 1.567 178.896 177.300 0.048 0.000 1.153 216 P CA 0.690 63.623 63.100 -0.277 0.000 0.858 216 P CB 0.589 32.067 31.700 -0.369 0.000 0.789 217 V N 0.359 120.302 119.914 0.048 0.000 2.548 217 V HA -0.112 4.007 4.120 -0.000 0.000 0.249 217 V C 2.318 178.480 176.094 0.114 0.000 1.055 217 V CA 1.720 64.078 62.300 0.097 0.000 1.065 217 V CB -1.063 30.795 31.823 0.059 0.000 0.681 217 V HN 0.143 nan 8.190 nan 0.000 0.462 218 N N 0.068 118.820 118.700 0.085 0.000 2.402 218 N HA 0.022 4.761 4.740 -0.000 0.000 0.174 218 N C 0.374 175.942 175.510 0.097 0.000 1.027 218 N CA 0.403 53.499 53.050 0.076 0.000 0.891 218 N CB -0.009 38.502 38.487 0.040 0.000 1.016 218 N HN 0.407 nan 8.380 nan 0.000 0.439 219 N N 2.247 121.027 118.700 0.134 0.000 2.801 219 N HA 0.131 4.871 4.740 -0.000 0.000 0.235 219 N C -0.813 174.883 175.510 0.311 0.000 1.069 219 N CA -0.156 53.002 53.050 0.180 0.000 0.946 219 N CB 0.370 38.958 38.487 0.169 0.000 1.212 219 N HN 0.389 nan 8.380 nan 0.000 0.509 220 N N -1.573 117.281 118.700 0.257 0.000 3.039 220 N HA 0.454 5.194 4.740 -0.000 0.000 0.257 220 N C 0.587 176.230 175.510 0.222 0.000 1.497 220 N CA -0.823 52.362 53.050 0.224 0.000 0.861 220 N CB 0.182 38.807 38.487 0.230 0.000 1.479 220 N HN -0.044 nan 8.380 nan 0.000 0.547 221 A N -0.447 122.419 122.820 0.077 0.000 1.958 221 A HA -0.151 4.169 4.320 -0.000 0.000 0.221 221 A C 1.329 178.941 177.584 0.048 0.000 1.178 221 A CA 1.509 53.572 52.037 0.043 0.000 0.642 221 A CB -1.407 17.433 19.000 -0.266 0.000 0.816 221 A HN 0.739 nan 8.150 nan 0.000 0.453 222 W N 0.166 121.560 121.300 0.157 0.000 2.424 222 W HA -0.146 4.514 4.660 -0.000 0.000 0.264 222 W C 2.132 178.682 176.519 0.052 0.000 1.229 222 W CA 0.774 58.180 57.345 0.102 0.000 1.208 222 W CB -0.221 29.279 29.460 0.067 0.000 1.127 222 W HN 0.491 nan 8.180 nan 0.000 0.588 223 N N 0.101 118.890 118.700 0.148 0.000 2.512 223 N HA -0.116 4.624 4.740 -0.000 0.000 0.183 223 N C 0.421 175.686 175.510 -0.408 0.000 1.073 223 N CA 0.916 53.852 53.050 -0.190 0.000 0.911 223 N CB -0.152 38.086 38.487 -0.414 0.000 0.964 223 N HN 0.150 nan 8.380 nan 0.000 0.447 224 F N -0.384 119.644 119.950 0.129 0.000 2.683 224 F HA 0.450 4.977 4.527 -0.000 0.000 0.306 224 F C 1.815 177.734 175.800 0.198 0.000 1.102 224 F CA -0.491 57.601 58.000 0.153 0.000 1.244 224 F CB -0.049 39.050 39.000 0.165 0.000 1.029 224 F HN -0.078 nan 8.300 nan 0.000 0.545 225 A N 0.201 123.214 122.820 0.320 0.000 2.131 225 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 225 A C 1.986 179.731 177.584 0.267 0.000 1.158 225 A CA 2.124 54.342 52.037 0.301 0.000 0.665 225 A CB -1.048 18.202 19.000 0.416 0.000 0.795 225 A HN 0.340 nan 8.150 nan 0.000 0.460 226 T N -4.521 110.168 114.554 0.224 0.000 3.228 226 T HA 0.184 4.534 4.350 -0.000 0.000 0.278 226 T C 0.503 175.286 174.700 0.139 0.000 1.014 226 T CA -0.035 62.164 62.100 0.166 0.000 0.904 226 T CB -0.263 68.667 68.868 0.102 0.000 1.110 226 T HN 0.236 nan 8.240 nan 0.000 0.541 227 N N 0.841 119.664 118.700 0.206 0.000 2.398 227 N HA 0.230 4.970 4.740 -0.000 0.000 0.188 227 N C -0.517 174.780 175.510 -0.355 0.000 1.122 227 N CA 0.144 53.166 53.050 -0.047 0.000 0.866 227 N CB -0.074 38.372 38.487 -0.069 0.000 0.970 227 N HN 0.493 nan 8.380 nan 0.000 0.462 228 F N -0.410 119.571 119.950 0.052 0.000 2.790 228 F HA 0.262 4.789 4.527 -0.000 0.000 0.371 228 F C 0.224 176.042 175.800 0.029 0.000 1.293 228 F CA -0.953 57.065 58.000 0.031 0.000 1.205 228 F CB 0.266 39.279 39.000 0.021 0.000 1.047 228 F HN -0.288 nan 8.300 nan 0.000 0.510 229 V N 1.248 121.248 119.914 0.144 0.000 2.465 229 V HA 0.606 4.726 4.120 -0.000 0.000 0.279 229 V C -2.282 173.851 176.094 0.064 0.000 1.045 229 V CA -2.152 60.210 62.300 0.104 0.000 0.938 229 V CB 1.228 33.102 31.823 0.085 0.000 0.986 229 V HN 0.012 nan 8.190 nan 0.000 0.467 230 P HA 0.323 nan 4.420 nan 0.000 0.267 230 P C 0.890 178.206 177.300 0.026 0.000 1.200 230 P CA 1.381 64.505 63.100 0.040 0.000 0.772 230 P CB 0.723 32.447 31.700 0.039 0.000 0.855 231 G N 0.637 109.447 108.800 0.017 0.000 2.189 231 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.267 231 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.267 231 G C 0.114 175.017 174.900 0.006 0.000 0.975 231 G CA 0.482 45.588 45.100 0.011 0.000 0.644 231 G HN 0.590 nan 8.290 nan 0.000 0.537 232 K N 0.000 120.403 120.400 0.005 0.000 2.780 232 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 232 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 232 K CB 0.000 32.502 32.500 0.004 0.000 1.064 232 K HN 0.000 nan 8.250 nan 0.000 0.543