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 3c8e_1_B DATA FIRST_RESID 6 DATA SEQUENCE YQPAKVWTWD KSAGGAFANI NRPVSGPTHE KTLPVGKHPL QLYSLGTPNG DATA SEQUENCE QKVTIMLEEL LALGVTGAEY DAWLIRIGDG DQFSSGFVEV NPNSKIPALR DATA SEQUENCE DHTHNPPIRV FESGSILLYL AEKFGYFLPQ DLAKRTETMN WLFWLQGAAP DATA SEQUENCE FLGGGFGHFY HYAPVKIEYA INRFTMEAKR LLDVLDKQLA QHKFVAGDEY DATA SEQUENCE TIADMAIWPW FGNVVLGGVY DAAEFLDAGS YKHVQRWAKE VGERPAVKRG DATA SEQUENCE RIVNRTNGPL NEQLHERHDA SDFETNTEDK RQG 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 6 Y HA 0.000 nan 4.550 nan 0.000 0.201 6 Y C 0.000 175.912 175.900 0.020 0.000 1.272 6 Y CA 0.000 58.113 58.100 0.021 0.000 1.940 6 Y CB 0.000 38.477 38.460 0.029 0.000 1.050 7 Q N 6.902 126.267 119.800 -0.726 0.000 2.347 7 Q HA 0.480 4.820 4.340 -0.000 0.000 0.271 7 Q C -2.655 172.826 176.000 -0.864 0.000 1.064 7 Q CA -2.134 53.249 55.803 -0.700 0.000 0.800 7 Q CB 2.659 31.224 28.738 -0.288 0.000 1.304 7 Q HN 0.493 nan 8.270 nan 0.000 0.438 8 P HA -0.023 nan 4.420 nan 0.000 0.265 8 P C -0.883 176.352 177.300 -0.108 0.000 1.187 8 P CA 0.244 63.204 63.100 -0.233 0.000 0.766 8 P CB 0.488 32.165 31.700 -0.039 0.000 0.820 9 A N 2.883 125.703 122.820 0.000 0.000 2.386 9 A HA 0.050 4.370 4.320 -0.000 0.000 0.246 9 A C 1.668 179.273 177.584 0.034 0.000 1.089 9 A CA -0.054 51.991 52.037 0.014 0.000 0.790 9 A CB -0.010 19.012 19.000 0.035 0.000 1.042 9 A HN 0.648 nan 8.150 nan 0.000 0.497 10 K N -0.650 119.764 120.400 0.024 0.000 2.103 10 K HA -0.023 4.296 4.320 -0.000 0.000 0.207 10 K C -0.255 176.385 176.600 0.066 0.000 1.048 10 K CA 1.467 57.774 56.287 0.034 0.000 0.930 10 K CB -0.101 32.412 32.500 0.022 0.000 0.716 10 K HN 0.445 nan 8.250 nan 0.000 0.444 11 V N 0.710 120.673 119.914 0.082 0.000 2.525 11 V HA 0.161 4.281 4.120 -0.000 0.000 0.299 11 V C -1.192 175.007 176.094 0.175 0.000 1.034 11 V CA -1.020 61.354 62.300 0.123 0.000 0.863 11 V CB 1.205 33.080 31.823 0.087 0.000 0.999 11 V HN 0.287 nan 8.190 nan 0.000 0.423 12 W N 5.174 126.499 121.300 0.042 0.000 2.216 12 W HA 0.528 5.188 4.660 -0.000 0.000 0.326 12 W C 0.591 177.155 176.519 0.076 0.000 1.319 12 W CA 0.432 57.815 57.345 0.062 0.000 1.213 12 W CB 1.082 30.577 29.460 0.058 0.000 1.171 12 W HN 0.721 nan 8.180 nan 0.000 0.557 13 T N 3.214 117.401 114.554 -0.611 0.000 2.908 13 T HA 0.342 4.692 4.350 -0.000 0.000 0.290 13 T C -1.466 172.518 174.700 -1.194 0.000 1.034 13 T CA -0.770 60.962 62.100 -0.613 0.000 1.010 13 T CB 1.170 69.870 68.868 -0.281 0.000 1.068 13 T HN 0.493 nan 8.240 nan 0.000 0.481 14 W N 3.798 124.554 121.300 -0.906 0.000 2.357 14 W HA 0.453 5.112 4.660 -0.000 0.000 0.317 14 W C -1.163 175.143 176.519 -0.354 0.000 1.101 14 W CA -1.302 55.629 57.345 -0.691 0.000 1.380 14 W CB -0.287 29.047 29.460 -0.209 0.000 1.266 14 W HN 0.693 nan 8.180 nan 0.000 0.419 15 D N 4.572 124.882 120.400 -0.149 0.000 2.332 15 D HA 0.311 4.951 4.640 -0.000 0.000 0.252 15 D C 0.227 176.410 176.300 -0.194 0.000 1.050 15 D CA -0.372 53.512 54.000 -0.193 0.000 0.970 15 D CB 1.850 42.577 40.800 -0.120 0.000 1.141 15 D HN 0.232 nan 8.370 nan 0.000 0.485 16 K N -0.634 119.633 120.400 -0.221 0.000 2.247 16 K HA 0.300 4.620 4.320 -0.000 0.000 0.264 16 K C 0.556 177.125 176.600 -0.051 0.000 1.034 16 K CA -0.226 55.985 56.287 -0.126 0.000 1.129 16 K CB 0.855 33.237 32.500 -0.197 0.000 1.646 16 K HN 0.575 nan 8.250 nan 0.000 0.738 17 S N -1.961 113.718 115.700 -0.035 0.000 2.427 17 S HA -0.190 4.280 4.470 -0.000 0.000 0.253 17 S C -0.053 174.553 174.600 0.011 0.000 1.246 17 S CA 0.745 58.934 58.200 -0.018 0.000 1.421 17 S CB -2.029 61.156 63.200 -0.026 0.000 1.769 17 S HN 0.766 nan 8.310 nan 0.000 0.620 18 A N 1.382 124.227 122.820 0.042 0.000 2.491 18 A HA 0.648 4.968 4.320 -0.000 0.000 0.261 18 A C 1.178 178.794 177.584 0.054 0.000 1.101 18 A CA 0.411 52.489 52.037 0.067 0.000 0.772 18 A CB -0.022 19.054 19.000 0.127 0.000 1.043 18 A HN 1.738 nan 8.150 nan 0.000 0.501 19 G N 2.218 111.036 108.800 0.030 0.000 3.979 19 G HA2 0.449 4.409 3.960 -0.000 0.000 0.287 19 G HA3 0.449 4.409 3.960 -0.000 0.000 0.287 19 G C 0.571 175.463 174.900 -0.013 0.000 1.011 19 G CA 0.553 45.658 45.100 0.008 0.000 0.818 19 G HN 1.101 nan 8.290 nan 0.000 0.470 20 G N 0.338 109.141 108.800 0.004 0.000 2.583 20 G HA2 0.485 4.445 3.960 -0.000 0.000 0.275 20 G HA3 0.485 4.445 3.960 -0.000 0.000 0.275 20 G C 0.628 175.496 174.900 -0.052 0.000 1.342 20 G CA 0.179 45.267 45.100 -0.019 0.000 1.030 20 G HN 0.733 nan 8.290 nan 0.000 0.520 21 A N -1.596 121.168 122.820 -0.093 0.000 2.524 21 A HA 0.477 4.797 4.320 -0.000 0.000 0.250 21 A C 0.279 177.827 177.584 -0.059 0.000 1.078 21 A CA 0.169 52.047 52.037 -0.266 0.000 0.761 21 A CB -0.759 18.026 19.000 -0.359 0.000 1.012 21 A HN 1.264 nan 8.150 nan 0.000 0.500 22 F N -0.235 119.684 119.950 -0.053 0.000 2.935 22 F HA -0.359 4.167 4.527 -0.000 0.000 0.317 22 F C 1.859 177.666 175.800 0.012 0.000 0.699 22 F CA 0.857 58.837 58.000 -0.034 0.000 1.127 22 F CB -1.856 37.115 39.000 -0.049 0.000 1.491 22 F HN 0.719 nan 8.300 nan 0.000 0.337 23 A N 0.729 123.626 122.820 0.128 0.000 2.076 23 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 23 A C 2.056 179.722 177.584 0.136 0.000 1.160 23 A CA 1.901 54.017 52.037 0.132 0.000 0.653 23 A CB -0.588 18.475 19.000 0.104 0.000 0.801 23 A HN 0.621 nan 8.150 nan 0.000 0.455 24 N N 0.568 119.330 118.700 0.104 0.000 2.515 24 N HA -0.029 4.710 4.740 -0.000 0.000 0.185 24 N C 1.119 176.710 175.510 0.135 0.000 1.109 24 N CA 1.408 54.520 53.050 0.103 0.000 0.903 24 N CB -0.540 37.983 38.487 0.059 0.000 0.969 24 N HN 0.731 nan 8.380 nan 0.000 0.450 25 I N -4.405 116.270 120.570 0.175 0.000 4.244 25 I HA 0.323 4.492 4.170 -0.000 0.000 0.318 25 I C -0.541 175.662 176.117 0.144 0.000 1.282 25 I CA -0.502 60.929 61.300 0.219 0.000 1.276 25 I CB -0.191 38.007 38.000 0.330 0.000 1.183 25 I HN -0.275 nan 8.210 nan 0.000 0.431 26 N N 3.816 122.591 118.700 0.125 0.000 2.497 26 N HA 0.387 5.126 4.740 -0.000 0.000 0.268 26 N C -0.653 174.821 175.510 -0.061 0.000 1.171 26 N CA 0.179 53.249 53.050 0.032 0.000 0.948 26 N CB 0.783 39.288 38.487 0.029 0.000 1.069 26 N HN 0.359 nan 8.380 nan 0.000 0.460 27 R N 1.368 121.737 120.500 -0.218 0.000 2.774 27 R HA 0.389 4.729 4.340 -0.000 0.000 0.272 27 R C -1.797 174.177 176.300 -0.544 0.000 1.000 27 R CA -1.309 54.482 56.100 -0.516 0.000 0.906 27 R CB 1.671 31.705 30.300 -0.442 0.000 1.227 27 R HN 0.374 nan 8.270 nan 0.000 0.468 28 P HA 0.050 nan 4.420 nan 0.000 0.249 28 P C -0.141 176.995 177.300 -0.273 0.000 1.229 28 P CA 0.420 63.257 63.100 -0.438 0.000 0.788 28 P CB 0.579 32.095 31.700 -0.306 0.000 1.072 29 V N 0.194 119.936 119.914 -0.287 0.000 2.864 29 V HA 0.541 4.661 4.120 -0.000 0.000 0.314 29 V C -0.044 175.969 176.094 -0.135 0.000 1.073 29 V CA -0.535 61.679 62.300 -0.143 0.000 0.956 29 V CB 2.387 34.170 31.823 -0.066 0.000 1.023 29 V HN 0.221 nan 8.190 nan 0.000 0.435 30 S N 3.738 119.394 115.700 -0.074 0.000 2.767 30 S HA 1.025 5.494 4.470 -0.000 0.000 0.300 30 S C 0.054 174.641 174.600 -0.022 0.000 1.123 30 S CA 0.085 58.262 58.200 -0.038 0.000 0.992 30 S CB 1.536 64.728 63.200 -0.013 0.000 1.138 30 S HN 2.576 nan 8.310 nan 0.000 0.550 31 G N 0.032 108.847 108.800 0.025 0.000 2.541 31 G HA2 0.156 4.116 3.960 -0.000 0.000 0.686 31 G HA3 0.156 4.116 3.960 -0.000 0.000 0.686 31 G C -3.547 171.385 174.900 0.053 0.000 1.286 31 G CA -0.756 44.360 45.100 0.027 0.000 0.894 31 G HN 0.773 nan 8.290 nan 0.000 0.575 32 P HA 0.313 nan 4.420 nan 0.000 0.275 32 P C 0.996 178.323 177.300 0.044 0.000 1.228 32 P CA 0.521 63.647 63.100 0.044 0.000 0.786 32 P CB 0.941 32.632 31.700 -0.016 0.000 0.927 33 T N -2.504 112.113 114.554 0.106 0.000 3.022 33 T HA 0.102 4.451 4.350 -0.000 0.000 0.250 33 T C 0.582 175.440 174.700 0.263 0.000 1.060 33 T CA 0.369 62.570 62.100 0.169 0.000 1.013 33 T CB -0.466 68.538 68.868 0.228 0.000 0.982 33 T HN 0.660 nan 8.240 nan 0.000 0.508 34 H N -1.028 118.081 119.070 0.065 0.000 2.967 34 H HA 0.533 5.089 4.556 -0.000 0.000 0.318 34 H C -1.866 173.487 175.328 0.041 0.000 1.375 34 H CA -0.885 55.191 56.048 0.046 0.000 1.132 34 H CB 1.166 30.955 29.762 0.046 0.000 1.848 34 H HN 0.230 nan 8.280 nan 0.000 0.524 35 E N 1.393 121.627 120.200 0.056 0.000 2.134 35 E HA 0.420 4.770 4.350 -0.000 0.000 0.278 35 E C -1.108 175.506 176.600 0.022 0.000 0.959 35 E CA -0.616 55.776 56.400 -0.013 0.000 0.783 35 E CB 1.055 30.762 29.700 0.012 0.000 1.095 35 E HN 0.539 nan 8.360 nan 0.000 0.399 36 K N 2.876 123.253 120.400 -0.038 0.000 2.557 36 K HA 0.184 4.504 4.320 -0.000 0.000 0.257 36 K C -1.087 175.485 176.600 -0.047 0.000 0.933 36 K CA -0.633 55.654 56.287 0.000 0.000 0.820 36 K CB 1.535 34.082 32.500 0.078 0.000 1.330 36 K HN 0.622 nan 8.250 nan 0.000 0.432 37 T N 1.000 115.525 114.554 -0.048 0.000 2.899 37 T HA 0.351 4.701 4.350 -0.000 0.000 0.295 37 T C 0.578 175.209 174.700 -0.114 0.000 1.033 37 T CA -0.790 61.262 62.100 -0.080 0.000 1.084 37 T CB 0.442 69.270 68.868 -0.067 0.000 0.979 37 T HN 0.391 nan 8.240 nan 0.000 0.532 38 L N 3.188 124.305 121.223 -0.175 0.000 2.417 38 L HA 0.366 4.706 4.340 -0.000 0.000 0.268 38 L C -1.471 175.249 176.870 -0.250 0.000 1.158 38 L CA -2.058 52.630 54.840 -0.254 0.000 0.819 38 L CB 0.229 41.979 42.059 -0.515 0.000 1.112 38 L HN 0.607 nan 8.230 nan 0.000 0.458 39 P HA 0.185 nan 4.420 nan 0.000 0.275 39 P C -1.032 175.894 177.300 -0.624 0.000 1.228 39 P CA -0.226 62.458 63.100 -0.693 0.000 0.786 39 P CB 1.503 32.380 31.700 -1.372 0.000 0.927 40 V N 2.024 121.768 119.914 -0.283 0.000 2.531 40 V HA 0.610 4.730 4.120 -0.000 0.000 0.301 40 V C 0.840 177.055 176.094 0.202 0.000 1.034 40 V CA -0.338 61.970 62.300 0.013 0.000 0.865 40 V CB 1.658 33.478 31.823 -0.005 0.000 0.995 40 V HN 0.877 nan 8.190 nan 0.000 0.424 41 G N 2.955 112.007 108.800 0.420 0.000 2.702 41 G HA2 0.426 4.385 3.960 -0.000 0.000 0.254 41 G HA3 0.426 4.385 3.960 -0.000 0.000 0.254 41 G C 0.552 175.489 174.900 0.062 0.000 1.380 41 G CA -0.055 45.238 45.100 0.321 0.000 1.042 41 G HN 0.764 nan 8.290 nan 0.000 0.557 42 K N -1.111 119.228 120.400 -0.101 0.000 2.356 42 K HA 0.139 4.459 4.320 -0.000 0.000 0.195 42 K C 0.193 176.699 176.600 -0.157 0.000 1.037 42 K CA 0.140 56.320 56.287 -0.178 0.000 1.014 42 K CB -0.030 32.296 32.500 -0.290 0.000 0.815 42 K HN 0.361 nan 8.250 nan 0.000 0.507 43 H N 1.500 120.605 119.070 0.060 0.000 2.508 43 H HA 0.119 4.674 4.556 -0.000 0.000 0.358 43 H C -1.659 173.737 175.328 0.113 0.000 1.212 43 H CA -2.172 53.920 56.048 0.074 0.000 1.356 43 H CB 1.077 30.872 29.762 0.055 0.000 1.525 43 H HN -0.066 nan 8.280 nan 0.000 0.578 44 P HA -0.041 nan 4.420 nan 0.000 0.219 44 P C 0.271 177.765 177.300 0.322 0.000 1.150 44 P CA 1.069 64.339 63.100 0.282 0.000 0.814 44 P CB 0.731 32.597 31.700 0.276 0.000 0.787 45 L N 0.684 122.099 121.223 0.320 0.000 2.296 45 L HA 0.333 4.673 4.340 -0.000 0.000 0.286 45 L C 0.274 177.306 176.870 0.271 0.000 1.023 45 L CA -0.635 54.395 54.840 0.318 0.000 0.812 45 L CB 1.450 43.695 42.059 0.310 0.000 1.223 45 L HN -0.172 nan 8.230 nan 0.000 0.421 46 Q N 4.174 124.128 119.800 0.257 0.000 2.348 46 Q HA 0.476 4.816 4.340 -0.000 0.000 0.265 46 Q C -1.063 174.917 176.000 -0.033 0.000 0.998 46 Q CA -0.689 55.201 55.803 0.145 0.000 0.831 46 Q CB 2.940 31.809 28.738 0.219 0.000 1.251 46 Q HN 0.398 nan 8.270 nan 0.000 0.456 47 L N 3.142 124.272 121.223 -0.155 0.000 2.329 47 L HA 0.473 4.813 4.340 -0.000 0.000 0.279 47 L C -1.642 175.027 176.870 -0.335 0.000 1.014 47 L CA -0.515 54.250 54.840 -0.126 0.000 0.814 47 L CB 0.971 43.043 42.059 0.022 0.000 1.257 47 L HN 0.391 nan 8.230 nan 0.000 0.424 48 Y N 3.961 124.455 120.300 0.323 0.000 2.376 48 Y HA 0.727 5.277 4.550 -0.000 0.000 0.326 48 Y C 0.227 176.336 175.900 0.348 0.000 0.970 48 Y CA -0.298 58.036 58.100 0.391 0.000 1.248 48 Y CB 1.727 40.449 38.460 0.436 0.000 1.117 48 Y HN 0.684 nan 8.280 nan 0.000 0.476 49 S N 2.588 118.477 115.700 0.316 0.000 2.661 49 S HA 0.809 5.279 4.470 -0.000 0.000 0.268 49 S C -2.476 172.185 174.600 0.101 0.000 1.162 49 S CA -0.531 57.783 58.200 0.191 0.000 0.817 49 S CB 1.343 64.629 63.200 0.144 0.000 1.141 49 S HN 0.493 nan 8.310 nan 0.000 0.477 50 L N 0.918 122.173 121.223 0.053 0.000 2.472 50 L HA 0.783 5.123 4.340 -0.000 0.000 0.260 50 L C 0.459 177.329 176.870 0.000 0.000 0.963 50 L CA 0.065 54.910 54.840 0.009 0.000 0.829 50 L CB 1.639 43.686 42.059 -0.019 0.000 1.348 50 L HN 0.807 nan 8.230 nan 0.000 0.408 51 G N 1.558 110.350 108.800 -0.013 0.000 3.397 51 G HA2 0.221 4.181 3.960 -0.000 0.000 0.248 51 G HA3 0.221 4.181 3.960 -0.000 0.000 0.248 51 G C 0.421 175.286 174.900 -0.059 0.000 1.284 51 G CA 0.377 45.466 45.100 -0.018 0.000 1.570 51 G HN 0.817 nan 8.290 nan 0.000 0.587 52 T N -2.357 112.150 114.554 -0.077 0.000 2.698 52 T HA 0.256 4.605 4.350 -0.000 0.000 0.295 52 T C -1.045 173.507 174.700 -0.246 0.000 1.007 52 T CA -1.153 60.854 62.100 -0.155 0.000 0.980 52 T CB 1.407 70.207 68.868 -0.114 0.000 1.036 52 T HN -0.088 nan 8.240 nan 0.000 0.526 53 P HA -0.121 nan 4.420 nan 0.000 0.216 53 P C 1.411 178.513 177.300 -0.329 0.000 1.154 53 P CA 1.129 63.819 63.100 -0.683 0.000 0.865 53 P CB -0.090 30.562 31.700 -1.748 0.000 0.789 54 N N -0.881 117.734 118.700 -0.141 0.000 2.188 54 N HA -0.065 4.674 4.740 -0.000 0.000 0.184 54 N C 2.003 177.547 175.510 0.057 0.000 1.018 54 N CA 1.609 54.708 53.050 0.082 0.000 0.858 54 N CB -1.150 37.451 38.487 0.189 0.000 0.989 54 N HN 0.177 nan 8.380 nan 0.000 0.426 55 G N 1.133 109.945 108.800 0.020 0.000 2.402 55 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.216 55 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.216 55 G C 1.469 176.382 174.900 0.022 0.000 1.162 55 G CA 0.377 45.497 45.100 0.033 0.000 0.777 55 G HN 0.348 nan 8.290 nan 0.000 0.539 56 Q N 0.285 120.087 119.800 0.003 0.000 2.135 56 Q HA -0.104 4.236 4.340 -0.000 0.000 0.204 56 Q C 2.539 178.572 176.000 0.054 0.000 0.981 56 Q CA 1.299 57.121 55.803 0.033 0.000 0.856 56 Q CB -0.162 28.599 28.738 0.037 0.000 0.902 56 Q HN 0.463 nan 8.270 nan 0.000 0.425 57 K N -0.014 120.426 120.400 0.066 0.000 2.074 57 K HA -0.164 4.156 4.320 -0.000 0.000 0.209 57 K C 2.035 178.653 176.600 0.029 0.000 1.048 57 K CA 1.602 57.941 56.287 0.086 0.000 0.926 57 K CB -0.122 32.452 32.500 0.123 0.000 0.713 57 K HN 0.040 nan 8.250 nan 0.000 0.444 58 V N 1.212 121.135 119.914 0.016 0.000 2.446 58 V HA -0.181 3.938 4.120 -0.000 0.000 0.244 58 V C 2.530 178.564 176.094 -0.099 0.000 1.039 58 V CA 2.115 64.402 62.300 -0.022 0.000 1.045 58 V CB -0.512 31.313 31.823 0.004 0.000 0.681 58 V HN 0.539 nan 8.190 nan 0.000 0.459 59 T N -1.257 113.246 114.554 -0.085 0.000 2.867 59 T HA -0.114 4.236 4.350 -0.000 0.000 0.268 59 T C 1.835 176.471 174.700 -0.105 0.000 1.057 59 T CA 1.444 63.466 62.100 -0.130 0.000 1.136 59 T CB -0.461 68.404 68.868 -0.005 0.000 0.874 59 T HN 0.361 nan 8.240 nan 0.000 0.466 60 I N 0.633 121.164 120.570 -0.065 0.000 2.179 60 I HA -0.133 4.037 4.170 -0.000 0.000 0.242 60 I C 2.692 178.717 176.117 -0.153 0.000 1.088 60 I CA 1.762 63.006 61.300 -0.094 0.000 1.357 60 I CB -0.413 37.551 38.000 -0.061 0.000 1.051 60 I HN 0.240 nan 8.210 nan 0.000 0.409 61 M N 0.944 120.453 119.600 -0.152 0.000 2.108 61 M HA -0.194 4.286 4.480 -0.000 0.000 0.261 61 M C 2.068 178.272 176.300 -0.161 0.000 1.066 61 M CA 1.965 57.154 55.300 -0.186 0.000 1.107 61 M CB -0.487 32.051 32.600 -0.103 0.000 1.356 61 M HN 0.098 nan 8.290 nan 0.000 0.406 62 L N -0.373 120.726 121.223 -0.206 0.000 2.046 62 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 62 L C 2.482 179.252 176.870 -0.167 0.000 1.077 62 L CA 1.136 55.813 54.840 -0.271 0.000 0.747 62 L CB -0.978 40.646 42.059 -0.724 0.000 0.896 62 L HN 0.300 nan 8.230 nan 0.000 0.432 63 E N -0.031 120.087 120.200 -0.137 0.000 2.106 63 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 63 E C 2.121 178.649 176.600 -0.121 0.000 0.984 63 E CA 0.810 57.154 56.400 -0.092 0.000 0.806 63 E CB -0.072 29.555 29.700 -0.121 0.000 0.750 63 E HN 0.478 nan 8.360 nan 0.000 0.458 64 E N 0.658 120.770 120.200 -0.147 0.000 2.110 64 E HA -0.111 4.238 4.350 -0.000 0.000 0.193 64 E C 2.400 179.008 176.600 0.014 0.000 0.988 64 E CA 0.472 56.802 56.400 -0.117 0.000 0.804 64 E CB -0.171 29.318 29.700 -0.351 0.000 0.745 64 E HN 0.287 nan 8.360 nan 0.000 0.458 65 L N 0.433 121.657 121.223 0.001 0.000 2.056 65 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 65 L C 2.602 179.380 176.870 -0.155 0.000 1.078 65 L CA 0.777 55.588 54.840 -0.048 0.000 0.749 65 L CB -0.367 41.613 42.059 -0.132 0.000 0.901 65 L HN 0.094 nan 8.230 nan 0.000 0.433 66 L N -0.512 120.637 121.223 -0.123 0.000 2.141 66 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 66 L C 2.791 179.593 176.870 -0.112 0.000 1.094 66 L CA 0.910 55.684 54.840 -0.111 0.000 0.763 66 L CB -0.621 41.407 42.059 -0.052 0.000 0.908 66 L HN 0.240 nan 8.230 nan 0.000 0.437 67 A N -0.082 122.672 122.820 -0.109 0.000 2.019 67 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 67 A C 2.039 179.552 177.584 -0.118 0.000 1.164 67 A CA 1.142 53.113 52.037 -0.109 0.000 0.644 67 A CB -0.523 18.413 19.000 -0.106 0.000 0.805 67 A HN 0.420 nan 8.150 nan 0.000 0.449 68 L N -1.013 120.114 121.223 -0.159 0.000 2.627 68 L HA 0.194 4.534 4.340 -0.000 0.000 0.233 68 L C 1.568 178.321 176.870 -0.195 0.000 1.144 68 L CA 0.449 55.151 54.840 -0.230 0.000 0.892 68 L CB -0.311 41.465 42.059 -0.472 0.000 1.039 68 L HN 0.552 nan 8.230 nan 0.000 0.442 69 G N 0.119 108.834 108.800 -0.143 0.000 2.143 69 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.248 69 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.248 69 G C 0.256 175.095 174.900 -0.102 0.000 0.991 69 G CA 0.082 45.121 45.100 -0.102 0.000 0.689 69 G HN 0.136 nan 8.290 nan 0.000 0.522 70 V N 2.093 121.908 119.914 -0.165 0.000 2.229 70 V HA 0.184 4.304 4.120 -0.000 0.000 0.245 70 V C 1.936 177.912 176.094 -0.195 0.000 1.243 70 V CA 0.973 63.159 62.300 -0.189 0.000 1.176 70 V CB -0.071 31.549 31.823 -0.339 0.000 1.323 70 V HN 0.417 nan 8.190 nan 0.000 0.499 71 T N 2.800 117.303 114.554 -0.086 0.000 2.897 71 T HA -0.131 4.219 4.350 -0.000 0.000 0.271 71 T C 1.997 176.683 174.700 -0.024 0.000 1.084 71 T CA 1.465 63.536 62.100 -0.048 0.000 1.123 71 T CB -0.041 68.826 68.868 -0.001 0.000 0.865 71 T HN 0.759 nan 8.240 nan 0.000 0.496 72 G N 0.564 109.361 108.800 -0.006 0.000 2.776 72 G HA2 0.166 4.125 3.960 -0.000 0.000 0.209 72 G HA3 0.166 4.125 3.960 -0.000 0.000 0.209 72 G C 1.338 176.293 174.900 0.092 0.000 1.145 72 G CA 0.485 45.674 45.100 0.148 0.000 0.791 72 G HN 0.581 nan 8.290 nan 0.000 0.530 73 A N -0.033 122.627 122.820 -0.266 0.000 2.251 73 A HA 0.277 4.597 4.320 -0.000 0.000 0.209 73 A C 0.983 178.609 177.584 0.071 0.000 1.187 73 A CA -0.156 51.772 52.037 -0.181 0.000 0.823 73 A CB 0.010 18.753 19.000 -0.428 0.000 0.846 73 A HN 0.233 nan 8.150 nan 0.000 0.486 74 E N 0.403 120.623 120.200 0.034 0.000 2.568 74 E HA 0.136 4.486 4.350 -0.000 0.000 0.262 74 E C -0.843 175.786 176.600 0.049 0.000 0.961 74 E CA 0.881 57.229 56.400 -0.086 0.000 0.945 74 E CB 0.046 29.610 29.700 -0.227 0.000 0.924 74 E HN 0.624 nan 8.360 nan 0.000 0.467 75 Y N -0.816 119.311 120.300 -0.289 0.000 2.571 75 Y HA 0.451 5.000 4.550 -0.000 0.000 0.341 75 Y C -0.801 175.052 175.900 -0.077 0.000 1.076 75 Y CA -1.276 56.777 58.100 -0.079 0.000 1.029 75 Y CB 1.474 39.903 38.460 -0.052 0.000 1.308 75 Y HN 0.091 nan 8.280 nan 0.000 0.461 76 D N 2.250 122.690 120.400 0.067 0.000 2.303 76 D HA 0.489 5.129 4.640 -0.000 0.000 0.236 76 D C -0.979 175.106 176.300 -0.359 0.000 1.068 76 D CA -0.246 53.597 54.000 -0.263 0.000 0.830 76 D CB 1.998 42.723 40.800 -0.124 0.000 1.109 76 D HN 0.814 nan 8.370 nan 0.000 0.496 77 A N 3.740 126.244 122.820 -0.526 0.000 2.322 77 A HA 0.381 4.701 4.320 -0.000 0.000 0.327 77 A C -0.875 176.463 177.584 -0.410 0.000 1.394 77 A CA -0.760 51.136 52.037 -0.235 0.000 0.921 77 A CB 0.094 19.114 19.000 0.034 0.000 1.153 77 A HN 0.490 nan 8.150 nan 0.000 0.523 78 W N 2.107 123.357 121.300 -0.084 0.000 2.315 78 W HA 0.485 5.144 4.660 -0.000 0.000 0.316 78 W C 0.174 176.747 176.519 0.091 0.000 1.211 78 W CA -0.619 56.757 57.345 0.051 0.000 1.201 78 W CB 0.948 30.497 29.460 0.149 0.000 1.184 78 W HN 0.519 nan 8.180 nan 0.000 0.544 79 L N 5.656 127.071 121.223 0.319 0.000 2.360 79 L HA 0.320 4.659 4.340 -0.000 0.000 0.276 79 L C -0.521 176.461 176.870 0.188 0.000 1.121 79 L CA 0.047 54.998 54.840 0.185 0.000 0.845 79 L CB -0.135 41.992 42.059 0.114 0.000 1.143 79 L HN 0.231 nan 8.230 nan 0.000 0.452 80 I N 6.177 126.815 120.570 0.114 0.000 2.382 80 I HA 0.314 4.484 4.170 -0.000 0.000 0.285 80 I C 0.065 176.148 176.117 -0.057 0.000 1.007 80 I CA -0.454 60.856 61.300 0.018 0.000 1.142 80 I CB 1.242 39.217 38.000 -0.042 0.000 1.289 80 I HN 0.585 nan 8.210 nan 0.000 0.453 81 R N 6.309 126.777 120.500 -0.053 0.000 2.248 81 R HA 0.274 4.614 4.340 -0.000 0.000 0.337 81 R C 1.653 177.896 176.300 -0.095 0.000 1.106 81 R CA -0.216 55.848 56.100 -0.060 0.000 0.959 81 R CB 0.592 30.872 30.300 -0.032 0.000 1.075 81 R HN 0.674 nan 8.270 nan 0.000 0.480 82 I N -0.709 119.791 120.570 -0.117 0.000 2.567 82 I HA -0.032 4.138 4.170 -0.000 0.000 0.257 82 I C 1.453 177.545 176.117 -0.040 0.000 1.184 82 I CA 1.405 62.615 61.300 -0.149 0.000 1.451 82 I CB -0.064 37.839 38.000 -0.163 0.000 1.089 82 I HN 0.540 nan 8.210 nan 0.000 0.441 83 G N 0.687 109.491 108.800 0.006 0.000 2.712 83 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.212 83 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.212 83 G C 0.853 175.777 174.900 0.039 0.000 1.142 83 G CA 0.340 45.471 45.100 0.051 0.000 0.789 83 G HN 0.375 nan 8.290 nan 0.000 0.535 84 D N -0.232 120.177 120.400 0.015 0.000 2.369 84 D HA 0.202 4.842 4.640 -0.000 0.000 0.211 84 D C 1.821 178.149 176.300 0.046 0.000 1.077 84 D CA 0.639 54.650 54.000 0.019 0.000 0.842 84 D CB 0.335 41.134 40.800 -0.001 0.000 0.947 84 D HN 0.294 nan 8.370 nan 0.000 0.509 85 G N 1.677 110.511 108.800 0.057 0.000 2.137 85 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.237 85 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.237 85 G C 0.641 175.596 174.900 0.092 0.000 1.002 85 G CA 0.241 45.443 45.100 0.169 0.000 0.702 85 G HN 0.155 nan 8.290 nan 0.000 0.515 86 D N 0.395 120.760 120.400 -0.058 0.000 2.263 86 D HA -0.067 4.573 4.640 -0.000 0.000 0.208 86 D C 2.582 178.696 176.300 -0.310 0.000 0.971 86 D CA 1.379 55.341 54.000 -0.063 0.000 0.867 86 D CB 0.017 40.764 40.800 -0.090 0.000 0.929 86 D HN 0.749 nan 8.370 nan 0.000 0.492 87 Q N -0.176 119.222 119.800 -0.669 0.000 2.482 87 Q HA -0.077 4.263 4.340 -0.000 0.000 0.209 87 Q C 0.460 176.071 176.000 -0.648 0.000 0.961 87 Q CA 0.590 55.715 55.803 -1.130 0.000 0.945 87 Q CB -0.346 27.661 28.738 -1.218 0.000 1.012 87 Q HN 0.283 nan 8.270 nan 0.000 0.515 88 F N 1.676 121.594 119.950 -0.054 0.000 2.668 88 F HA 0.251 4.778 4.527 -0.000 0.000 0.301 88 F C 0.810 176.498 175.800 -0.186 0.000 1.106 88 F CA -0.793 57.195 58.000 -0.020 0.000 1.289 88 F CB 0.165 39.189 39.000 0.040 0.000 1.006 88 F HN -0.029 nan 8.300 nan 0.000 0.535 89 S N -0.365 115.223 115.700 -0.187 0.000 2.593 89 S HA 0.112 4.582 4.470 -0.000 0.000 0.269 89 S C 1.582 176.061 174.600 -0.202 0.000 1.334 89 S CA -0.002 57.884 58.200 -0.522 0.000 1.015 89 S CB 1.292 64.311 63.200 -0.301 0.000 0.912 89 S HN 0.308 nan 8.310 nan 0.000 0.541 90 S N 2.029 117.603 115.700 -0.210 0.000 2.370 90 S HA -0.077 4.393 4.470 -0.000 0.000 0.226 90 S C 2.028 176.570 174.600 -0.097 0.000 1.033 90 S CA 1.045 59.181 58.200 -0.106 0.000 1.011 90 S CB -1.727 61.423 63.200 -0.084 0.000 0.852 90 S HN 1.089 nan 8.310 nan 0.000 0.457 91 G N 0.511 109.246 108.800 -0.108 0.000 2.440 91 G HA2 -0.150 3.809 3.960 -0.000 0.000 0.218 91 G HA3 -0.150 3.809 3.960 -0.000 0.000 0.218 91 G C 1.207 176.000 174.900 -0.178 0.000 1.154 91 G CA 0.812 45.828 45.100 -0.139 0.000 0.767 91 G HN 0.510 nan 8.290 nan 0.000 0.552 92 F N 0.975 120.791 119.950 -0.223 0.000 2.146 92 F HA -0.020 4.506 4.527 -0.000 0.000 0.298 92 F C 2.736 178.427 175.800 -0.183 0.000 1.096 92 F CA 1.046 58.914 58.000 -0.221 0.000 1.275 92 F CB -0.103 38.786 39.000 -0.185 0.000 1.008 92 F HN -0.007 nan 8.300 nan 0.000 0.480 93 V N 0.328 120.238 119.914 -0.006 0.000 2.469 93 V HA -0.311 3.809 4.120 -0.000 0.000 0.251 93 V C 2.069 178.048 176.094 -0.192 0.000 1.064 93 V CA 2.228 64.487 62.300 -0.067 0.000 1.066 93 V CB -0.704 31.116 31.823 -0.006 0.000 0.667 93 V HN 0.359 nan 8.190 nan 0.000 0.461 94 E N -0.607 119.477 120.200 -0.193 0.000 2.153 94 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 94 E C 2.186 178.644 176.600 -0.237 0.000 0.988 94 E CA 1.310 57.599 56.400 -0.185 0.000 0.811 94 E CB -0.111 29.501 29.700 -0.147 0.000 0.746 94 E HN 0.466 nan 8.360 nan 0.000 0.466 95 V N 0.671 120.361 119.914 -0.373 0.000 2.878 95 V HA 0.010 4.130 4.120 -0.000 0.000 0.250 95 V C -0.113 175.742 176.094 -0.398 0.000 1.075 95 V CA 0.793 62.876 62.300 -0.362 0.000 1.096 95 V CB 0.300 31.856 31.823 -0.445 0.000 0.724 95 V HN 0.142 nan 8.190 nan 0.000 0.467 96 N N -0.201 118.140 118.700 -0.598 0.000 2.594 96 N HA 0.330 5.070 4.740 -0.000 0.000 0.280 96 N C -2.319 172.863 175.510 -0.547 0.000 1.156 96 N CA -1.587 51.018 53.050 -0.741 0.000 0.831 96 N CB 2.017 40.185 38.487 -0.533 0.000 1.379 96 N HN 0.003 nan 8.380 nan 0.000 0.536 97 P HA -0.013 nan 4.420 nan 0.000 0.230 97 P C 0.510 177.689 177.300 -0.201 0.000 1.158 97 P CA 0.708 63.629 63.100 -0.298 0.000 0.769 97 P CB 0.458 32.005 31.700 -0.255 0.000 0.807 98 N N -0.072 118.457 118.700 -0.284 0.000 2.467 98 N HA -0.029 4.711 4.740 -0.000 0.000 0.184 98 N C 0.041 175.560 175.510 0.015 0.000 1.106 98 N CA 0.271 53.260 53.050 -0.101 0.000 0.892 98 N CB -0.458 37.976 38.487 -0.087 0.000 0.969 98 N HN -0.249 nan 8.380 nan 0.000 0.454 99 S N -0.256 115.483 115.700 0.065 0.000 3.682 99 S HA -0.157 4.313 4.470 -0.000 0.000 0.354 99 S C -0.809 173.812 174.600 0.035 0.000 1.034 99 S CA 0.718 59.009 58.200 0.153 0.000 1.084 99 S CB -1.123 62.152 63.200 0.125 0.000 0.903 99 S HN 0.372 nan 8.310 nan 0.000 0.470 100 K N 0.227 120.734 120.400 0.178 0.000 2.318 100 K HA 0.645 4.965 4.320 -0.000 0.000 0.249 100 K C 0.188 176.946 176.600 0.264 0.000 0.942 100 K CA -0.966 55.380 56.287 0.099 0.000 0.808 100 K CB 1.588 34.141 32.500 0.087 0.000 1.189 100 K HN 0.280 nan 8.250 nan 0.000 0.428 101 I N -0.510 120.143 120.570 0.137 0.000 2.713 101 I HA 0.412 4.582 4.170 -0.000 0.000 0.300 101 I C -2.207 174.019 176.117 0.183 0.000 1.009 101 I CA -1.913 59.531 61.300 0.241 0.000 1.305 101 I CB 0.025 38.089 38.000 0.107 0.000 1.430 101 I HN 0.360 nan 8.210 nan 0.000 0.546 102 P HA 0.475 nan 4.420 nan 0.000 0.276 102 P C -1.233 176.230 177.300 0.273 0.000 1.244 102 P CA -0.372 62.867 63.100 0.231 0.000 0.801 102 P CB 1.276 33.072 31.700 0.160 0.000 1.006 103 A N 1.930 124.931 122.820 0.302 0.000 2.486 103 A HA 0.717 5.037 4.320 -0.000 0.000 0.300 103 A C -1.534 176.206 177.584 0.260 0.000 1.048 103 A CA -0.725 51.440 52.037 0.213 0.000 0.696 103 A CB 1.254 20.233 19.000 -0.035 0.000 1.278 103 A HN 0.604 nan 8.150 nan 0.000 0.405 104 L N 1.394 122.731 121.223 0.189 0.000 2.409 104 L HA 0.783 5.122 4.340 -0.000 0.000 0.262 104 L C -0.743 176.229 176.870 0.171 0.000 0.992 104 L CA -0.572 54.384 54.840 0.193 0.000 0.817 104 L CB 1.921 44.044 42.059 0.106 0.000 1.350 104 L HN 0.815 nan 8.230 nan 0.000 0.411 105 R N 2.073 122.739 120.500 0.277 0.000 2.599 105 R HA 0.325 4.665 4.340 -0.000 0.000 0.295 105 R C -1.614 174.866 176.300 0.300 0.000 0.963 105 R CA -0.880 55.355 56.100 0.224 0.000 0.883 105 R CB 1.832 32.312 30.300 0.300 0.000 1.171 105 R HN 0.538 nan 8.270 nan 0.000 0.450 106 D N 1.824 122.325 120.400 0.169 0.000 2.396 106 D HA 0.086 4.725 4.640 -0.000 0.000 0.225 106 D C 0.270 176.727 176.300 0.262 0.000 1.121 106 D CA -0.135 54.034 54.000 0.282 0.000 0.853 106 D CB 0.538 41.527 40.800 0.314 0.000 1.043 106 D HN 0.548 nan 8.370 nan 0.000 0.500 107 H N 2.148 121.344 119.070 0.210 0.000 2.536 107 H HA 0.014 4.570 4.556 -0.000 0.000 0.276 107 H C 1.202 176.610 175.328 0.134 0.000 1.019 107 H CA 0.544 56.695 56.048 0.172 0.000 1.159 107 H CB 0.397 30.259 29.762 0.166 0.000 1.373 107 H HN 0.433 nan 8.280 nan 0.000 0.584 108 T N -2.255 112.418 114.554 0.198 0.000 3.148 108 T HA -0.008 4.342 4.350 -0.000 0.000 0.253 108 T C 0.728 175.298 174.700 -0.216 0.000 1.134 108 T CA 0.155 62.264 62.100 0.015 0.000 1.051 108 T CB 0.076 68.935 68.868 -0.014 0.000 0.959 108 T HN 0.303 nan 8.240 nan 0.000 0.525 109 H N 1.205 120.320 119.070 0.075 0.000 2.616 109 H HA 0.563 5.119 4.556 -0.000 0.000 0.353 109 H C -0.780 174.552 175.328 0.007 0.000 1.170 109 H CA -0.855 55.216 56.048 0.038 0.000 1.212 109 H CB 1.556 31.337 29.762 0.033 0.000 1.653 109 H HN 0.086 nan 8.280 nan 0.000 0.537 110 N N 2.616 121.389 118.700 0.121 0.000 2.504 110 N HA 0.210 4.950 4.740 -0.000 0.000 0.280 110 N C -2.569 172.973 175.510 0.053 0.000 1.052 110 N CA -1.255 51.831 53.050 0.061 0.000 0.887 110 N CB 1.227 39.742 38.487 0.046 0.000 1.323 110 N HN 0.403 nan 8.380 nan 0.000 0.509 111 P HA 0.443 nan 4.420 nan 0.000 0.274 111 P C -2.713 174.576 177.300 -0.020 0.000 1.231 111 P CA -1.070 62.024 63.100 -0.009 0.000 0.790 111 P CB -0.314 31.372 31.700 -0.022 0.000 0.951 112 P HA 0.098 nan 4.420 nan 0.000 0.267 112 P C -0.165 177.075 177.300 -0.099 0.000 1.200 112 P CA 0.380 63.380 63.100 -0.167 0.000 0.772 112 P CB 0.301 31.655 31.700 -0.576 0.000 0.855 113 I N 3.192 123.721 120.570 -0.069 0.000 2.352 113 I HA 0.187 4.357 4.170 -0.000 0.000 0.290 113 I C 1.355 177.380 176.117 -0.152 0.000 1.036 113 I CA -0.549 60.669 61.300 -0.138 0.000 1.336 113 I CB 0.478 38.341 38.000 -0.229 0.000 1.407 113 I HN 0.314 nan 8.210 nan 0.000 0.497 114 R N 6.230 126.664 120.500 -0.110 0.000 2.410 114 R HA 0.660 5.000 4.340 -0.000 0.000 0.288 114 R C -1.550 174.681 176.300 -0.115 0.000 1.051 114 R CA -0.488 55.575 56.100 -0.061 0.000 1.021 114 R CB 1.213 31.521 30.300 0.014 0.000 1.032 114 R HN 0.362 nan 8.270 nan 0.000 0.481 115 V N 4.279 124.139 119.914 -0.090 0.000 2.569 115 V HA 0.503 4.623 4.120 -0.000 0.000 0.301 115 V C -0.912 175.194 176.094 0.020 0.000 1.044 115 V CA -0.819 61.378 62.300 -0.172 0.000 0.874 115 V CB 0.859 32.483 31.823 -0.331 0.000 1.002 115 V HN 0.803 nan 8.190 nan 0.000 0.424 116 F N 1.333 121.249 119.950 -0.056 0.000 2.613 116 F HA 0.958 5.485 4.527 -0.000 0.000 0.314 116 F C -0.447 175.357 175.800 0.006 0.000 1.075 116 F CA -0.957 57.031 58.000 -0.020 0.000 0.945 116 F CB 1.678 40.654 39.000 -0.039 0.000 1.310 116 F HN 0.491 nan 8.300 nan 0.000 0.467 117 E N 0.680 121.036 120.200 0.259 0.000 7.527 117 E HA -0.149 4.201 4.350 -0.000 0.000 0.372 117 E C 0.576 177.225 176.600 0.081 0.000 0.613 117 E CA 0.623 57.104 56.400 0.135 0.000 1.157 117 E CB -0.813 28.909 29.700 0.038 0.000 0.937 117 E HN 0.988 nan 8.360 nan 0.000 0.262 118 S N 1.648 117.413 115.700 0.108 0.000 2.383 118 S HA -0.168 4.302 4.470 -0.000 0.000 0.229 118 S C 1.794 176.427 174.600 0.055 0.000 1.030 118 S CA 1.626 59.884 58.200 0.097 0.000 1.002 118 S CB -0.168 63.112 63.200 0.134 0.000 0.829 118 S HN 0.693 nan 8.310 nan 0.000 0.467 119 G N 0.751 109.563 108.800 0.021 0.000 2.422 119 G HA2 -0.130 3.829 3.960 -0.000 0.000 0.218 119 G HA3 -0.130 3.829 3.960 -0.000 0.000 0.218 119 G C 1.596 176.450 174.900 -0.075 0.000 1.140 119 G CA 0.865 45.934 45.100 -0.051 0.000 0.775 119 G HN 0.591 nan 8.290 nan 0.000 0.545 120 S N 0.084 115.743 115.700 -0.069 0.000 2.383 120 S HA -0.030 4.440 4.470 -0.000 0.000 0.227 120 S C 2.398 177.003 174.600 0.008 0.000 1.026 120 S CA 0.884 59.044 58.200 -0.067 0.000 0.981 120 S CB -0.245 62.866 63.200 -0.148 0.000 0.818 120 S HN 0.377 nan 8.310 nan 0.000 0.472 121 I N 1.230 121.814 120.570 0.022 0.000 2.179 121 I HA -0.176 3.994 4.170 -0.000 0.000 0.242 121 I C 2.228 178.418 176.117 0.122 0.000 1.088 121 I CA 1.034 62.381 61.300 0.079 0.000 1.357 121 I CB -0.399 37.643 38.000 0.070 0.000 1.051 121 I HN 0.284 nan 8.210 nan 0.000 0.409 122 L N -0.070 121.197 121.223 0.074 0.000 2.012 122 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 122 L C 2.613 179.533 176.870 0.084 0.000 1.073 122 L CA 1.098 55.981 54.840 0.072 0.000 0.748 122 L CB -0.554 41.529 42.059 0.039 0.000 0.891 122 L HN 0.281 nan 8.230 nan 0.000 0.431 123 L N -0.915 120.339 121.223 0.052 0.000 2.042 123 L HA -0.284 4.055 4.340 -0.000 0.000 0.210 123 L C 2.453 179.366 176.870 0.072 0.000 1.076 123 L CA 1.814 56.682 54.840 0.047 0.000 0.749 123 L CB -0.768 41.297 42.059 0.010 0.000 0.893 123 L HN 0.191 nan 8.230 nan 0.000 0.432 124 Y N -0.460 119.835 120.300 -0.009 0.000 2.114 124 Y HA -0.263 4.287 4.550 -0.000 0.000 0.284 124 Y C 2.253 178.152 175.900 -0.003 0.000 1.143 124 Y CA 2.143 60.231 58.100 -0.018 0.000 1.135 124 Y CB -0.277 38.169 38.460 -0.024 0.000 0.980 124 Y HN 0.185 nan 8.280 nan 0.000 0.499 125 L N -0.286 121.043 121.223 0.177 0.000 2.046 125 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 125 L C 2.808 179.785 176.870 0.179 0.000 1.077 125 L CA 1.138 56.096 54.840 0.196 0.000 0.747 125 L CB -1.074 41.179 42.059 0.324 0.000 0.896 125 L HN 0.343 nan 8.230 nan 0.000 0.432 126 A N -0.077 122.833 122.820 0.150 0.000 1.908 126 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 126 A C 2.196 179.800 177.584 0.034 0.000 1.181 126 A CA 1.778 53.910 52.037 0.158 0.000 0.627 126 A CB -0.385 18.694 19.000 0.131 0.000 0.818 126 A HN 0.477 nan 8.150 nan 0.000 0.445 127 E N -0.850 119.304 120.200 -0.077 0.000 2.158 127 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 127 E C 2.044 178.490 176.600 -0.257 0.000 0.982 127 E CA 0.885 57.197 56.400 -0.147 0.000 0.823 127 E CB -0.062 29.542 29.700 -0.160 0.000 0.766 127 E HN 0.654 nan 8.360 nan 0.000 0.468 128 K N 0.290 120.430 120.400 -0.434 0.000 2.057 128 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 128 K C 1.274 177.528 176.600 -0.577 0.000 1.050 128 K CA 1.204 57.097 56.287 -0.657 0.000 0.935 128 K CB 0.079 31.949 32.500 -1.051 0.000 0.715 128 K HN 0.025 nan 8.250 nan 0.000 0.439 129 F N -0.728 119.212 119.950 -0.017 0.000 2.717 129 F HA 0.297 4.824 4.527 -0.000 0.000 0.295 129 F C 1.290 177.045 175.800 -0.076 0.000 1.117 129 F CA 0.436 58.467 58.000 0.051 0.000 1.361 129 F CB 0.827 39.947 39.000 0.201 0.000 1.112 129 F HN 0.255 nan 8.300 nan 0.000 0.594 130 G N -0.046 108.747 108.800 -0.011 0.000 2.149 130 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.235 130 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.235 130 G C -0.503 174.129 174.900 -0.447 0.000 1.018 130 G CA -0.292 44.666 45.100 -0.236 0.000 0.728 130 G HN 0.316 nan 8.290 nan 0.000 0.508 131 Y N -1.678 118.615 120.300 -0.012 0.000 2.499 131 Y HA 0.592 5.142 4.550 -0.000 0.000 0.347 131 Y C 0.878 176.723 175.900 -0.091 0.000 0.987 131 Y CA -1.237 56.720 58.100 -0.238 0.000 1.044 131 Y CB 1.358 39.546 38.460 -0.454 0.000 1.245 131 Y HN 0.280 nan 8.280 nan 0.000 0.461 132 F N -0.469 119.577 119.950 0.161 0.000 2.699 132 F HA -0.220 4.307 4.527 -0.000 0.000 0.343 132 F C -0.850 174.954 175.800 0.007 0.000 0.633 132 F CA -0.318 57.710 58.000 0.047 0.000 1.365 132 F CB -1.552 37.461 39.000 0.020 0.000 1.795 132 F HN 0.269 nan 8.300 nan 0.000 0.304 133 L N 1.788 123.083 121.223 0.121 0.000 2.406 133 L HA 0.733 5.073 4.340 -0.000 0.000 0.270 133 L C -2.399 174.487 176.870 0.026 0.000 0.982 133 L CA -1.815 53.069 54.840 0.073 0.000 0.843 133 L CB 1.005 43.102 42.059 0.063 0.000 1.225 133 L HN -0.303 nan 8.230 nan 0.000 0.412 134 P HA 0.134 nan 4.420 nan 0.000 0.266 134 P C -0.113 177.186 177.300 -0.002 0.000 1.193 134 P CA 0.057 63.163 63.100 0.010 0.000 0.770 134 P CB 0.584 32.300 31.700 0.027 0.000 0.836 135 Q N 0.556 120.345 119.800 -0.019 0.000 2.212 135 Q HA -0.072 4.267 4.340 -0.000 0.000 0.199 135 Q C 0.382 176.377 176.000 -0.009 0.000 0.950 135 Q CA 0.530 56.320 55.803 -0.022 0.000 0.863 135 Q CB -0.125 28.590 28.738 -0.039 0.000 0.944 135 Q HN 0.597 nan 8.270 nan 0.000 0.465 136 D N 0.333 120.732 120.400 -0.001 0.000 2.493 136 D HA -0.074 4.565 4.640 -0.000 0.000 0.240 136 D C 0.778 177.085 176.300 0.011 0.000 1.142 136 D CA -0.177 53.826 54.000 0.005 0.000 0.872 136 D CB 0.800 41.607 40.800 0.011 0.000 1.173 136 D HN -0.058 nan 8.370 nan 0.000 0.467 137 L N 5.060 126.288 121.223 0.008 0.000 2.046 137 L HA -0.020 4.320 4.340 -0.000 0.000 0.208 137 L C 2.037 178.917 176.870 0.017 0.000 1.077 137 L CA 2.273 57.120 54.840 0.011 0.000 0.747 137 L CB -0.895 41.168 42.059 0.006 0.000 0.896 137 L HN 0.648 nan 8.230 nan 0.000 0.432 138 A N -0.486 122.344 122.820 0.017 0.000 1.877 138 A HA -0.242 4.078 4.320 -0.000 0.000 0.216 138 A C 2.339 179.942 177.584 0.032 0.000 1.186 138 A CA 2.076 54.126 52.037 0.021 0.000 0.620 138 A CB -0.525 18.487 19.000 0.020 0.000 0.822 138 A HN 0.506 nan 8.150 nan 0.000 0.443 139 K N -0.927 119.493 120.400 0.034 0.000 2.097 139 K HA -0.111 4.209 4.320 -0.000 0.000 0.205 139 K C 2.363 178.996 176.600 0.054 0.000 1.050 139 K CA 1.338 57.652 56.287 0.044 0.000 0.938 139 K CB -0.153 32.371 32.500 0.041 0.000 0.718 139 K HN 0.456 nan 8.250 nan 0.000 0.442 140 R N 0.642 121.168 120.500 0.044 0.000 2.073 140 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 140 R C 1.969 178.310 176.300 0.067 0.000 1.134 140 R CA 1.994 58.125 56.100 0.051 0.000 0.952 140 R CB -0.247 30.074 30.300 0.035 0.000 0.850 140 R HN 0.106 nan 8.270 nan 0.000 0.433 141 T N 0.365 114.951 114.554 0.054 0.000 2.737 141 T HA -0.150 4.200 4.350 -0.000 0.000 0.265 141 T C 1.538 176.278 174.700 0.067 0.000 1.038 141 T CA 1.589 63.721 62.100 0.053 0.000 1.144 141 T CB -0.249 68.634 68.868 0.025 0.000 0.866 141 T HN 0.318 nan 8.240 nan 0.000 0.434 142 E N 0.870 121.113 120.200 0.072 0.000 2.118 142 E HA -0.121 4.229 4.350 -0.000 0.000 0.195 142 E C 2.235 178.967 176.600 0.220 0.000 0.992 142 E CA 1.477 57.947 56.400 0.116 0.000 0.804 142 E CB -0.551 29.218 29.700 0.115 0.000 0.741 142 E HN 0.376 nan 8.360 nan 0.000 0.458 143 T N 0.629 115.289 114.554 0.176 0.000 2.708 143 T HA -0.152 4.198 4.350 -0.000 0.000 0.266 143 T C 1.636 176.462 174.700 0.210 0.000 1.037 143 T CA 1.657 63.873 62.100 0.194 0.000 1.146 143 T CB -0.135 68.807 68.868 0.124 0.000 0.865 143 T HN 0.165 nan 8.240 nan 0.000 0.435 144 M N 1.653 121.360 119.600 0.178 0.000 2.175 144 M HA -0.018 4.462 4.480 -0.000 0.000 0.264 144 M C 2.011 178.492 176.300 0.301 0.000 1.063 144 M CA 1.079 56.523 55.300 0.240 0.000 1.119 144 M CB -1.446 31.314 32.600 0.265 0.000 1.377 144 M HN 0.186 nan 8.290 nan 0.000 0.415 145 N N -0.083 118.704 118.700 0.146 0.000 2.061 145 N HA -0.201 4.539 4.740 -0.000 0.000 0.193 145 N C 1.626 177.112 175.510 -0.040 0.000 1.030 145 N CA 1.543 54.580 53.050 -0.022 0.000 0.856 145 N CB -0.588 37.746 38.487 -0.255 0.000 1.023 145 N HN 0.497 nan 8.380 nan 0.000 0.424 146 W N 0.877 122.247 121.300 0.116 0.000 2.418 146 W HA 0.070 4.730 4.660 -0.000 0.000 0.292 146 W C 2.164 178.839 176.519 0.259 0.000 1.213 146 W CA -0.198 57.224 57.345 0.129 0.000 1.283 146 W CB -0.600 28.849 29.460 -0.018 0.000 1.119 146 W HN 0.060 nan 8.180 nan 0.000 0.542 147 L N -0.701 120.734 121.223 0.353 0.000 2.017 147 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 147 L C 2.091 179.040 176.870 0.132 0.000 1.073 147 L CA 1.917 56.880 54.840 0.204 0.000 0.745 147 L CB -1.211 40.871 42.059 0.038 0.000 0.894 147 L HN -0.080 nan 8.230 nan 0.000 0.432 148 F N -1.441 118.600 119.950 0.153 0.000 2.171 148 F HA -0.222 4.305 4.527 -0.000 0.000 0.300 148 F C 2.265 178.145 175.800 0.133 0.000 1.090 148 F CA 2.022 60.085 58.000 0.104 0.000 1.293 148 F CB -0.965 38.067 39.000 0.053 0.000 1.013 148 F HN 0.323 nan 8.300 nan 0.000 0.486 149 W N 0.554 121.934 121.300 0.133 0.000 2.338 149 W HA -0.232 4.428 4.660 -0.000 0.000 0.304 149 W C 2.285 178.869 176.519 0.108 0.000 1.212 149 W CA 1.492 58.861 57.345 0.039 0.000 1.264 149 W CB -0.382 29.007 29.460 -0.118 0.000 1.142 149 W HN -0.006 nan 8.180 nan 0.000 0.512 150 L N 0.937 122.323 121.223 0.271 0.000 2.046 150 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 150 L C 2.155 178.991 176.870 -0.056 0.000 1.077 150 L CA 2.028 56.904 54.840 0.060 0.000 0.747 150 L CB -1.274 40.989 42.059 0.340 0.000 0.896 150 L HN 0.144 nan 8.230 nan 0.000 0.432 151 Q N -0.416 119.399 119.800 0.025 0.000 2.224 151 Q HA -0.071 4.269 4.340 -0.000 0.000 0.203 151 Q C 1.982 177.972 176.000 -0.016 0.000 0.970 151 Q CA 1.407 57.213 55.803 0.005 0.000 0.865 151 Q CB -0.430 28.317 28.738 0.014 0.000 0.922 151 Q HN 0.630 nan 8.270 nan 0.000 0.445 152 G N -0.380 108.411 108.800 -0.015 0.000 2.777 152 G HA2 0.165 4.125 3.960 -0.000 0.000 0.211 152 G HA3 0.165 4.125 3.960 -0.000 0.000 0.211 152 G C 1.287 176.176 174.900 -0.018 0.000 1.149 152 G CA 0.636 45.739 45.100 0.004 0.000 0.785 152 G HN 0.385 nan 8.290 nan 0.000 0.536 153 A N 0.704 123.385 122.820 -0.231 0.000 1.973 153 A HA 0.630 4.949 4.320 -0.000 0.000 0.210 153 A C 2.609 180.118 177.584 -0.125 0.000 1.200 153 A CA 1.340 53.231 52.037 -0.243 0.000 0.707 153 A CB -0.431 18.057 19.000 -0.854 0.000 0.862 153 A HN 0.496 nan 8.150 nan 0.000 0.461 154 A N 0.841 123.465 122.820 -0.328 0.000 1.978 154 A HA -0.043 4.277 4.320 -0.000 0.000 0.220 154 A C 0.044 177.274 177.584 -0.590 0.000 1.170 154 A CA 1.950 53.538 52.037 -0.749 0.000 0.636 154 A CB -1.602 16.715 19.000 -1.139 0.000 0.810 154 A HN 0.419 nan 8.150 nan 0.000 0.448 155 P HA -0.137 nan 4.420 nan 0.000 0.216 155 P C 0.980 178.071 177.300 -0.349 0.000 1.150 155 P CA 1.063 63.966 63.100 -0.328 0.000 0.837 155 P CB -0.172 31.332 31.700 -0.327 0.000 0.786 156 F N -1.658 118.183 119.950 -0.182 0.000 2.206 156 F HA -0.071 4.456 4.527 -0.000 0.000 0.298 156 F C 2.163 177.902 175.800 -0.100 0.000 1.090 156 F CA 0.700 58.644 58.000 -0.093 0.000 1.323 156 F CB -1.082 37.954 39.000 0.060 0.000 1.028 156 F HN -0.161 nan 8.300 nan 0.000 0.492 157 L N -0.089 121.143 121.223 0.015 0.000 2.093 157 L HA 0.051 4.391 4.340 -0.000 0.000 0.208 157 L C 2.179 179.124 176.870 0.126 0.000 1.085 157 L CA 2.088 56.938 54.840 0.016 0.000 0.755 157 L CB -1.152 40.731 42.059 -0.293 0.000 0.904 157 L HN 0.095 nan 8.230 nan 0.000 0.435 158 G N -1.865 106.883 108.800 -0.086 0.000 2.570 158 G HA2 0.036 3.996 3.960 -0.000 0.000 0.209 158 G HA3 0.036 3.996 3.960 -0.000 0.000 0.209 158 G C 1.357 176.289 174.900 0.053 0.000 1.168 158 G CA 0.324 45.543 45.100 0.198 0.000 0.831 158 G HN 0.477 nan 8.290 nan 0.000 0.564 159 G N -0.021 108.706 108.800 -0.122 0.000 2.813 159 G HA2 0.364 4.324 3.960 -0.000 0.000 0.209 159 G HA3 0.364 4.324 3.960 -0.000 0.000 0.209 159 G C 1.162 175.874 174.900 -0.313 0.000 1.150 159 G CA 1.259 46.246 45.100 -0.188 0.000 0.785 159 G HN 0.633 nan 8.290 nan 0.000 0.535 160 G N 0.332 108.846 108.800 -0.476 0.000 2.613 160 G HA2 0.184 4.144 3.960 -0.000 0.000 0.218 160 G HA3 0.184 4.144 3.960 -0.000 0.000 0.218 160 G C 1.271 176.035 174.900 -0.227 0.000 1.508 160 G CA 0.440 44.890 45.100 -1.084 0.000 0.788 160 G HN 0.155 nan 8.290 nan 0.000 0.603 161 F N 2.431 122.310 119.950 -0.118 0.000 2.075 161 F HA 0.056 4.583 4.527 -0.000 0.000 0.297 161 F C 2.541 178.340 175.800 -0.003 0.000 1.113 161 F CA 2.261 60.341 58.000 0.133 0.000 1.218 161 F CB -0.487 38.606 39.000 0.154 0.000 0.984 161 F HN 0.150 nan 8.300 nan 0.000 0.472 162 G N -1.486 107.072 108.800 -0.403 0.000 2.440 162 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.218 162 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.218 162 G C 1.470 176.103 174.900 -0.445 0.000 1.154 162 G CA 1.242 45.644 45.100 -1.164 0.000 0.767 162 G HN 0.564 nan 8.290 nan 0.000 0.552 163 H N -0.409 118.533 119.070 -0.213 0.000 2.293 163 H HA 0.008 4.563 4.556 -0.000 0.000 0.300 163 H C 2.095 177.269 175.328 -0.257 0.000 1.082 163 H CA 1.800 57.759 56.048 -0.149 0.000 1.308 163 H CB -0.180 29.390 29.762 -0.319 0.000 1.375 163 H HN 0.353 nan 8.280 nan 0.000 0.495 164 F N -1.693 118.245 119.950 -0.020 0.000 2.270 164 F HA -0.004 4.522 4.527 -0.000 0.000 0.295 164 F C 2.093 177.826 175.800 -0.112 0.000 1.087 164 F CA 0.726 58.734 58.000 0.012 0.000 1.365 164 F CB -0.489 38.645 39.000 0.223 0.000 1.056 164 F HN 0.197 nan 8.300 nan 0.000 0.506 165 Y N -0.735 119.418 120.300 -0.246 0.000 2.243 165 Y HA -0.148 4.402 4.550 -0.000 0.000 0.293 165 Y C 2.657 178.321 175.900 -0.392 0.000 1.124 165 Y CA 2.102 59.934 58.100 -0.447 0.000 1.159 165 Y CB -0.411 37.454 38.460 -0.992 0.000 1.008 165 Y HN 0.111 nan 8.280 nan 0.000 0.527 166 H N -2.037 116.678 119.070 -0.591 0.000 2.368 166 H HA 0.057 4.613 4.556 -0.000 0.000 0.311 166 H C 1.618 176.636 175.328 -0.517 0.000 1.042 166 H CA 1.698 57.374 56.048 -0.620 0.000 1.377 166 H CB -0.682 28.756 29.762 -0.539 0.000 1.473 166 H HN 0.170 nan 8.280 nan 0.000 0.593 167 Y N 0.997 121.034 120.300 -0.438 0.000 2.206 167 Y HA 0.308 4.858 4.550 -0.000 0.000 0.292 167 Y C 1.508 177.097 175.900 -0.519 0.000 1.123 167 Y CA 0.738 58.538 58.100 -0.500 0.000 1.142 167 Y CB -0.647 37.624 38.460 -0.315 0.000 1.006 167 Y HN 0.271 nan 8.280 nan 0.000 0.518 168 A N 1.883 124.442 122.820 -0.434 0.000 2.537 168 A HA 0.058 4.378 4.320 -0.000 0.000 0.260 168 A C -1.625 175.815 177.584 -0.240 0.000 1.082 168 A CA -0.876 50.944 52.037 -0.361 0.000 0.765 168 A CB -0.326 18.461 19.000 -0.355 0.000 1.019 168 A HN 0.210 nan 8.150 nan 0.000 0.507 169 P HA -0.049 nan 4.420 nan 0.000 0.219 169 P C 0.125 177.359 177.300 -0.109 0.000 1.150 169 P CA 0.680 63.686 63.100 -0.157 0.000 0.814 169 P CB -0.005 31.620 31.700 -0.125 0.000 0.787 170 V N 2.103 121.975 119.914 -0.069 0.000 2.455 170 V HA 0.093 4.213 4.120 -0.000 0.000 0.273 170 V C 0.627 176.728 176.094 0.010 0.000 1.045 170 V CA -0.322 61.966 62.300 -0.020 0.000 0.976 170 V CB 0.413 32.243 31.823 0.011 0.000 0.993 170 V HN -0.020 nan 8.190 nan 0.000 0.475 171 K N 6.087 126.494 120.400 0.011 0.000 2.262 171 K HA 0.493 4.812 4.320 -0.000 0.000 0.282 171 K C -0.500 176.166 176.600 0.109 0.000 1.066 171 K CA -0.135 56.178 56.287 0.044 0.000 0.901 171 K CB 1.427 33.924 32.500 -0.006 0.000 1.089 171 K HN 0.544 nan 8.250 nan 0.000 0.476 172 I N 2.782 123.463 120.570 0.185 0.000 2.291 172 I HA 0.034 4.204 4.170 -0.000 0.000 0.290 172 I C 1.748 177.964 176.117 0.165 0.000 1.050 172 I CA -0.231 61.178 61.300 0.182 0.000 1.245 172 I CB 0.942 39.083 38.000 0.235 0.000 1.405 172 I HN 0.673 nan 8.210 nan 0.000 0.478 173 E N 5.660 125.948 120.200 0.147 0.000 2.070 173 E HA -0.298 4.052 4.350 -0.000 0.000 0.197 173 E C 1.748 178.421 176.600 0.121 0.000 1.004 173 E CA 1.909 58.395 56.400 0.143 0.000 0.805 173 E CB 0.001 29.778 29.700 0.128 0.000 0.744 173 E HN 0.701 nan 8.360 nan 0.000 0.451 174 Y N 0.533 120.840 120.300 0.012 0.000 2.114 174 Y HA -0.295 4.255 4.550 -0.000 0.000 0.282 174 Y C 2.099 177.936 175.900 -0.105 0.000 1.165 174 Y CA 2.256 60.335 58.100 -0.036 0.000 1.148 174 Y CB -0.440 37.995 38.460 -0.042 0.000 0.972 174 Y HN 0.174 nan 8.280 nan 0.000 0.504 175 A N 0.091 122.921 122.820 0.017 0.000 1.897 175 A HA -0.103 4.216 4.320 -0.000 0.000 0.215 175 A C 2.260 179.792 177.584 -0.085 0.000 1.181 175 A CA 1.622 53.504 52.037 -0.258 0.000 0.620 175 A CB -1.026 17.496 19.000 -0.796 0.000 0.821 175 A HN 0.569 nan 8.150 nan 0.000 0.443 176 I N 0.250 120.880 120.570 0.100 0.000 2.208 176 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 176 I C 2.114 178.374 176.117 0.238 0.000 1.097 176 I CA 1.192 62.663 61.300 0.284 0.000 1.363 176 I CB -0.414 37.779 38.000 0.321 0.000 1.051 176 I HN 0.308 nan 8.210 nan 0.000 0.413 177 N N 0.709 119.447 118.700 0.063 0.000 2.106 177 N HA -0.184 4.556 4.740 -0.000 0.000 0.188 177 N C 1.858 177.300 175.510 -0.113 0.000 1.029 177 N CA 1.069 54.112 53.050 -0.011 0.000 0.848 177 N CB -0.438 37.991 38.487 -0.096 0.000 1.007 177 N HN 0.302 nan 8.380 nan 0.000 0.423 178 R N -0.171 120.133 120.500 -0.327 0.000 2.094 178 R HA -0.113 4.226 4.340 -0.000 0.000 0.239 178 R C 1.503 177.645 176.300 -0.264 0.000 1.137 178 R CA 1.580 57.409 56.100 -0.451 0.000 0.943 178 R CB -0.286 29.536 30.300 -0.796 0.000 0.850 178 R HN 0.114 nan 8.270 nan 0.000 0.433 179 F N -0.073 119.946 119.950 0.116 0.000 2.473 179 F HA 0.083 4.610 4.527 -0.000 0.000 0.294 179 F C 2.387 178.362 175.800 0.291 0.000 1.103 179 F CA 0.975 59.126 58.000 0.252 0.000 1.442 179 F CB -0.353 38.856 39.000 0.349 0.000 1.097 179 F HN 0.019 nan 8.300 nan 0.000 0.547 180 T N 0.359 115.191 114.554 0.463 0.000 2.777 180 T HA -0.232 4.118 4.350 -0.000 0.000 0.266 180 T C 2.172 176.910 174.700 0.063 0.000 1.040 180 T CA 1.320 63.591 62.100 0.286 0.000 1.141 180 T CB -0.336 68.749 68.868 0.360 0.000 0.868 180 T HN 0.220 nan 8.240 nan 0.000 0.444 181 M N 0.962 120.589 119.600 0.046 0.000 2.082 181 M HA -0.207 4.273 4.480 -0.000 0.000 0.258 181 M C 2.350 178.652 176.300 0.002 0.000 1.069 181 M CA 1.976 57.272 55.300 -0.007 0.000 1.102 181 M CB -0.100 32.476 32.600 -0.041 0.000 1.336 181 M HN 0.108 nan 8.290 nan 0.000 0.404 182 E N 0.256 120.475 120.200 0.032 0.000 2.072 182 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 182 E C 1.758 178.381 176.600 0.039 0.000 0.985 182 E CA 1.875 58.283 56.400 0.014 0.000 0.801 182 E CB -0.367 29.353 29.700 0.033 0.000 0.750 182 E HN 0.548 nan 8.360 nan 0.000 0.452 183 A N 0.847 123.707 122.820 0.067 0.000 1.917 183 A HA -0.278 4.042 4.320 -0.000 0.000 0.219 183 A C 2.100 179.674 177.584 -0.017 0.000 1.182 183 A CA 2.130 54.170 52.037 0.004 0.000 0.633 183 A CB -0.521 18.306 19.000 -0.288 0.000 0.819 183 A HN 0.250 nan 8.150 nan 0.000 0.448 184 K N -1.186 119.186 120.400 -0.047 0.000 2.103 184 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 184 K C 2.375 178.976 176.600 0.002 0.000 1.052 184 K CA 1.080 57.355 56.287 -0.021 0.000 0.945 184 K CB -0.149 32.382 32.500 0.051 0.000 0.722 184 K HN 0.449 nan 8.250 nan 0.000 0.443 185 R N 1.200 121.709 120.500 0.015 0.000 2.091 185 R HA -0.114 4.226 4.340 -0.000 0.000 0.238 185 R C 2.147 178.466 176.300 0.033 0.000 1.136 185 R CA 1.231 57.345 56.100 0.024 0.000 0.959 185 R CB -0.195 30.105 30.300 0.001 0.000 0.856 185 R HN 0.135 nan 8.270 nan 0.000 0.437 186 L N 0.467 121.719 121.223 0.049 0.000 2.056 186 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 186 L C 2.454 179.319 176.870 -0.009 0.000 1.078 186 L CA 0.939 55.849 54.840 0.115 0.000 0.749 186 L CB -0.356 41.776 42.059 0.121 0.000 0.901 186 L HN 0.238 nan 8.230 nan 0.000 0.433 187 L N -0.155 121.010 121.223 -0.097 0.000 2.043 187 L HA -0.301 4.039 4.340 -0.000 0.000 0.212 187 L C 2.203 178.871 176.870 -0.338 0.000 1.075 187 L CA 1.666 56.289 54.840 -0.361 0.000 0.752 187 L CB -0.493 41.023 42.059 -0.905 0.000 0.891 187 L HN 0.326 nan 8.230 nan 0.000 0.432 188 D N -0.767 119.546 120.400 -0.145 0.000 2.144 188 D HA -0.147 4.493 4.640 -0.000 0.000 0.200 188 D C 2.146 178.460 176.300 0.024 0.000 0.978 188 D CA 0.822 54.875 54.000 0.088 0.000 0.833 188 D CB 0.188 41.088 40.800 0.167 0.000 0.961 188 D HN 0.006 nan 8.370 nan 0.000 0.470 189 V N 0.501 120.412 119.914 -0.005 0.000 2.252 189 V HA -0.237 3.883 4.120 -0.000 0.000 0.249 189 V C 2.494 178.501 176.094 -0.145 0.000 1.056 189 V CA 1.588 63.865 62.300 -0.038 0.000 1.022 189 V CB -0.614 31.210 31.823 0.001 0.000 0.641 189 V HN 0.306 nan 8.190 nan 0.000 0.445 190 L N 0.440 121.523 121.223 -0.233 0.000 2.046 190 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 190 L C 2.051 178.753 176.870 -0.279 0.000 1.077 190 L CA 2.467 57.064 54.840 -0.405 0.000 0.747 190 L CB -0.828 40.998 42.059 -0.388 0.000 0.896 190 L HN 0.431 nan 8.230 nan 0.000 0.432 191 D N -0.814 119.529 120.400 -0.094 0.000 2.117 191 D HA -0.197 4.443 4.640 -0.000 0.000 0.198 191 D C 2.107 178.415 176.300 0.014 0.000 0.982 191 D CA 1.338 55.379 54.000 0.069 0.000 0.828 191 D CB 0.065 41.032 40.800 0.277 0.000 0.967 191 D HN 0.289 nan 8.370 nan 0.000 0.464 192 K N -0.524 119.864 120.400 -0.020 0.000 2.211 192 K HA -0.163 4.157 4.320 -0.000 0.000 0.203 192 K C 2.032 178.558 176.600 -0.125 0.000 1.050 192 K CA 0.915 57.165 56.287 -0.061 0.000 0.945 192 K CB -0.015 32.474 32.500 -0.020 0.000 0.732 192 K HN 0.121 nan 8.250 nan 0.000 0.451 193 Q N 1.143 120.836 119.800 -0.178 0.000 2.096 193 Q HA -0.011 4.329 4.340 -0.000 0.000 0.197 193 Q C 1.649 177.529 176.000 -0.200 0.000 0.964 193 Q CA 1.262 56.939 55.803 -0.210 0.000 0.838 193 Q CB 0.004 28.408 28.738 -0.556 0.000 0.906 193 Q HN 0.254 nan 8.270 nan 0.000 0.444 194 L N 0.127 121.175 121.223 -0.292 0.000 2.465 194 L HA 0.086 4.426 4.340 -0.000 0.000 0.224 194 L C 2.134 178.857 176.870 -0.245 0.000 1.145 194 L CA 0.505 55.197 54.840 -0.247 0.000 0.834 194 L CB -0.498 41.414 42.059 -0.244 0.000 0.944 194 L HN 0.285 nan 8.230 nan 0.000 0.451 195 A N -0.491 122.065 122.820 -0.441 0.000 1.972 195 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 195 A C 2.112 179.432 177.584 -0.441 0.000 1.169 195 A CA 1.276 52.814 52.037 -0.832 0.000 0.635 195 A CB -0.082 18.444 19.000 -0.790 0.000 0.810 195 A HN 0.394 nan 8.150 nan 0.000 0.446 196 Q N -1.107 118.478 119.800 -0.358 0.000 2.217 196 Q HA 0.171 4.511 4.340 -0.000 0.000 0.217 196 Q C -0.738 174.817 176.000 -0.742 0.000 0.844 196 Q CA 0.309 55.823 55.803 -0.482 0.000 0.957 196 Q CB 0.478 28.927 28.738 -0.482 0.000 1.127 196 Q HN 0.867 nan 8.270 nan 0.000 0.503 197 H N -1.054 117.918 119.070 -0.163 0.000 2.806 197 H HA 0.246 4.802 4.556 -0.000 0.000 0.367 197 H C 0.466 175.711 175.328 -0.137 0.000 1.136 197 H CA -0.524 55.448 56.048 -0.127 0.000 1.178 197 H CB 2.203 31.874 29.762 -0.153 0.000 1.718 197 H HN -0.216 nan 8.280 nan 0.000 0.540 198 K N 1.649 122.052 120.400 0.004 0.000 2.097 198 K HA 0.026 4.346 4.320 -0.000 0.000 0.205 198 K C -0.488 175.893 176.600 -0.365 0.000 1.050 198 K CA 1.281 57.453 56.287 -0.191 0.000 0.938 198 K CB 0.323 32.688 32.500 -0.226 0.000 0.718 198 K HN 0.291 nan 8.250 nan 0.000 0.442 199 F N -1.370 118.667 119.950 0.145 0.000 2.618 199 F HA 0.120 4.646 4.527 -0.000 0.000 0.332 199 F C 1.190 176.899 175.800 -0.152 0.000 1.061 199 F CA -1.015 57.082 58.000 0.162 0.000 0.974 199 F CB 1.200 40.352 39.000 0.252 0.000 1.310 199 F HN -0.268 nan 8.300 nan 0.000 0.491 200 V N -0.665 119.195 119.914 -0.090 0.000 2.407 200 V HA -0.109 4.010 4.120 -0.000 0.000 0.248 200 V C 1.417 177.051 176.094 -0.768 0.000 1.055 200 V CA 1.971 63.891 62.300 -0.633 0.000 1.049 200 V CB -1.446 29.963 31.823 -0.690 0.000 0.662 200 V HN 0.767 nan 8.190 nan 0.000 0.455 201 A N -0.619 121.995 122.820 -0.343 0.000 2.308 201 A HA 0.704 5.023 4.320 -0.000 0.000 0.217 201 A C 1.139 178.615 177.584 -0.179 0.000 1.216 201 A CA 0.808 52.692 52.037 -0.255 0.000 0.864 201 A CB -0.315 18.699 19.000 0.023 0.000 0.902 201 A HN 1.382 nan 8.150 nan 0.000 0.499 202 G N -0.627 108.105 108.800 -0.112 0.000 2.403 202 G HA2 0.111 4.070 3.960 -0.000 0.000 0.223 202 G HA3 0.111 4.070 3.960 -0.000 0.000 0.223 202 G C -0.236 174.804 174.900 0.233 0.000 1.287 202 G CA 0.255 45.385 45.100 0.049 0.000 0.982 202 G HN -0.036 nan 8.290 nan 0.000 0.471 203 D N 0.446 120.988 120.400 0.236 0.000 2.349 203 D HA 0.222 4.862 4.640 -0.000 0.000 0.215 203 D C 0.495 177.064 176.300 0.448 0.000 1.016 203 D CA 0.831 55.009 54.000 0.297 0.000 0.870 203 D CB 0.247 41.161 40.800 0.191 0.000 0.917 203 D HN 0.371 nan 8.370 nan 0.000 0.524 204 E N -0.500 119.889 120.200 0.315 0.000 2.288 204 E HA 0.117 4.466 4.350 -0.000 0.000 0.268 204 E C -1.184 175.273 176.600 -0.238 0.000 0.885 204 E CA -1.071 55.376 56.400 0.078 0.000 0.767 204 E CB 1.649 31.384 29.700 0.058 0.000 1.220 204 E HN 0.084 nan 8.360 nan 0.000 0.427 205 Y N 2.407 122.106 120.300 -1.002 0.000 2.526 205 Y HA 0.082 4.631 4.550 -0.000 0.000 0.330 205 Y C 0.122 175.925 175.900 -0.161 0.000 1.156 205 Y CA 0.467 58.024 58.100 -0.906 0.000 1.419 205 Y CB 0.412 38.314 38.460 -0.930 0.000 1.250 205 Y HN 0.541 nan 8.280 nan 0.000 0.540 206 T N 2.801 117.133 114.554 -0.370 0.000 2.716 206 T HA 0.303 4.653 4.350 -0.000 0.000 0.286 206 T C 1.151 175.671 174.700 -0.300 0.000 1.052 206 T CA -0.299 61.708 62.100 -0.155 0.000 1.024 206 T CB 0.407 69.271 68.868 -0.006 0.000 1.349 206 T HN 0.694 nan 8.240 nan 0.000 0.525 207 I N -0.653 119.865 120.570 -0.087 0.000 2.567 207 I HA 0.097 4.267 4.170 -0.000 0.000 0.257 207 I C 2.490 178.604 176.117 -0.005 0.000 1.184 207 I CA 1.343 62.598 61.300 -0.075 0.000 1.451 207 I CB -0.920 37.091 38.000 0.019 0.000 1.089 207 I HN 0.661 nan 8.210 nan 0.000 0.441 208 A N 1.863 124.712 122.820 0.049 0.000 1.902 208 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 208 A C 2.042 179.757 177.584 0.218 0.000 1.181 208 A CA 1.998 54.132 52.037 0.162 0.000 0.623 208 A CB -0.728 18.398 19.000 0.211 0.000 0.818 208 A HN 0.537 nan 8.150 nan 0.000 0.443 209 D N -0.244 120.256 120.400 0.167 0.000 2.123 209 D HA -0.166 4.473 4.640 -0.000 0.000 0.196 209 D C 2.007 178.528 176.300 0.368 0.000 0.992 209 D CA 1.617 55.877 54.000 0.434 0.000 0.833 209 D CB -0.281 40.744 40.800 0.375 0.000 0.954 209 D HN 0.504 nan 8.370 nan 0.000 0.455 210 M N 0.780 120.404 119.600 0.039 0.000 2.159 210 M HA -0.106 4.374 4.480 -0.000 0.000 0.263 210 M C 2.453 178.888 176.300 0.225 0.000 1.063 210 M CA 1.072 56.416 55.300 0.073 0.000 1.110 210 M CB -0.167 32.363 32.600 -0.117 0.000 1.374 210 M HN -0.044 nan 8.290 nan 0.000 0.411 211 A N 0.476 123.439 122.820 0.238 0.000 1.930 211 A HA -0.073 4.246 4.320 -0.000 0.000 0.217 211 A C 2.031 179.902 177.584 0.477 0.000 1.175 211 A CA 1.338 53.562 52.037 0.311 0.000 0.627 211 A CB -0.632 18.523 19.000 0.260 0.000 0.815 211 A HN 0.465 nan 8.150 nan 0.000 0.443 212 I N -3.232 117.681 120.570 0.572 0.000 2.585 212 I HA -0.115 4.054 4.170 -0.000 0.000 0.254 212 I C 2.296 178.924 176.117 0.852 0.000 1.129 212 I CA 0.560 62.309 61.300 0.749 0.000 1.455 212 I CB -0.255 38.157 38.000 0.687 0.000 1.111 212 I HN 0.640 nan 8.210 nan 0.000 0.433 213 W N 3.772 125.441 121.300 0.615 0.000 2.335 213 W HA -0.141 4.519 4.660 -0.000 0.000 0.311 213 W C -0.994 175.645 176.519 0.201 0.000 1.213 213 W CA 1.811 59.356 57.345 0.333 0.000 1.274 213 W CB -1.385 28.057 29.460 -0.031 0.000 1.148 213 W HN -0.007 nan 8.180 nan 0.000 0.498 214 P HA -0.116 nan 4.420 nan 0.000 0.226 214 P C 0.579 177.660 177.300 -0.365 0.000 1.153 214 P CA 1.856 64.834 63.100 -0.203 0.000 0.777 214 P CB -0.226 31.429 31.700 -0.076 0.000 0.794 215 W N -1.787 119.477 121.300 -0.059 0.000 2.816 215 W HA 0.181 4.840 4.660 -0.000 0.000 0.302 215 W C 1.989 178.366 176.519 -0.236 0.000 1.063 215 W CA -0.007 57.235 57.345 -0.170 0.000 1.644 215 W CB -1.006 28.375 29.460 -0.131 0.000 1.201 215 W HN -0.258 nan 8.180 nan 0.000 0.506 216 F N 0.560 120.729 119.950 0.365 0.000 2.259 216 F HA 0.038 4.565 4.527 -0.000 0.000 0.298 216 F C 2.337 178.248 175.800 0.185 0.000 1.088 216 F CA 1.439 59.595 58.000 0.260 0.000 1.358 216 F CB -1.210 37.969 39.000 0.299 0.000 1.040 216 F HN -0.030 nan 8.300 nan 0.000 0.505 217 G N -0.031 108.941 108.800 0.286 0.000 2.414 217 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.215 217 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.215 217 G C 1.551 176.210 174.900 -0.401 0.000 1.188 217 G CA 0.807 45.847 45.100 -0.100 0.000 0.783 217 G HN 0.309 nan 8.290 nan 0.000 0.537 218 N N 0.112 118.424 118.700 -0.647 0.000 2.309 218 N HA -0.082 4.658 4.740 -0.000 0.000 0.182 218 N C 2.189 177.551 175.510 -0.245 0.000 1.018 218 N CA 0.801 53.534 53.050 -0.528 0.000 0.876 218 N CB 0.029 38.132 38.487 -0.641 0.000 0.972 218 N HN 0.165 nan 8.380 nan 0.000 0.434 219 V N 1.864 121.689 119.914 -0.148 0.000 2.407 219 V HA -0.167 3.952 4.120 -0.000 0.000 0.248 219 V C 2.372 178.484 176.094 0.029 0.000 1.055 219 V CA 1.538 63.818 62.300 -0.034 0.000 1.049 219 V CB -0.202 31.631 31.823 0.017 0.000 0.662 219 V HN 0.243 nan 8.190 nan 0.000 0.455 220 V N -1.964 117.985 119.914 0.058 0.000 2.871 220 V HA -0.019 4.101 4.120 -0.000 0.000 0.256 220 V C 1.973 178.114 176.094 0.077 0.000 1.082 220 V CA 1.682 64.050 62.300 0.114 0.000 1.105 220 V CB -0.730 31.204 31.823 0.186 0.000 0.713 220 V HN 0.467 nan 8.190 nan 0.000 0.473 221 L N 1.242 122.475 121.223 0.017 0.000 2.591 221 L HA 0.508 4.848 4.340 -0.000 0.000 0.228 221 L C 1.900 178.772 176.870 0.003 0.000 1.133 221 L CA 0.730 55.578 54.840 0.013 0.000 0.880 221 L CB -0.397 41.655 42.059 -0.013 0.000 1.033 221 L HN 0.589 nan 8.230 nan 0.000 0.450 222 G N -0.190 108.611 108.800 0.000 0.000 2.157 222 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.248 222 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.248 222 G C 0.885 175.761 174.900 -0.041 0.000 0.979 222 G CA 0.106 45.211 45.100 0.009 0.000 0.650 222 G HN 0.441 nan 8.290 nan 0.000 0.529 223 G N -1.024 107.717 108.800 -0.099 0.000 2.572 223 G HA2 0.390 4.350 3.960 -0.000 0.000 0.216 223 G HA3 0.390 4.350 3.960 -0.000 0.000 0.216 223 G C 0.467 175.235 174.900 -0.221 0.000 1.133 223 G CA 1.183 46.193 45.100 -0.149 0.000 0.791 223 G HN 1.120 nan 8.290 nan 0.000 0.538 224 V N -0.128 119.632 119.914 -0.257 0.000 2.531 224 V HA 0.452 4.572 4.120 -0.000 0.000 0.301 224 V C -0.117 175.778 176.094 -0.333 0.000 1.034 224 V CA -0.826 61.194 62.300 -0.465 0.000 0.865 224 V CB 1.193 32.627 31.823 -0.647 0.000 0.995 224 V HN 0.419 nan 8.190 nan 0.000 0.424 225 Y N 1.846 121.950 120.300 -0.326 0.000 4.936 225 Y HA -0.213 4.337 4.550 -0.000 0.000 0.260 225 Y C 1.113 176.807 175.900 -0.343 0.000 0.928 225 Y CA 0.851 58.602 58.100 -0.582 0.000 1.869 225 Y CB -2.230 36.182 38.460 -0.080 0.000 1.344 225 Y HN 1.013 nan 8.280 nan 0.000 0.521 226 D N -0.909 119.466 120.400 -0.040 0.000 2.697 226 D HA -0.093 4.547 4.640 -0.000 0.000 0.238 226 D C 0.658 177.121 176.300 0.270 0.000 1.152 226 D CA 1.234 55.288 54.000 0.090 0.000 0.666 226 D CB -0.991 39.857 40.800 0.079 0.000 1.037 226 D HN 0.729 nan 8.370 nan 0.000 0.423 227 A N -0.547 122.458 122.820 0.308 0.000 2.551 227 A HA 0.656 4.976 4.320 -0.000 0.000 0.252 227 A C 2.075 179.844 177.584 0.309 0.000 1.199 227 A CA 0.902 53.197 52.037 0.429 0.000 0.972 227 A CB 0.181 19.555 19.000 0.623 0.000 1.153 227 A HN 0.502 nan 8.150 nan 0.000 0.559 228 A N 0.614 123.564 122.820 0.217 0.000 1.902 228 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 228 A C 1.889 179.578 177.584 0.174 0.000 1.181 228 A CA 1.853 53.992 52.037 0.170 0.000 0.623 228 A CB -0.397 18.677 19.000 0.124 0.000 0.818 228 A HN 0.616 nan 8.150 nan 0.000 0.443 229 E N -1.435 118.879 120.200 0.191 0.000 2.047 229 E HA -0.192 4.157 4.350 -0.000 0.000 0.191 229 E C 1.786 178.517 176.600 0.218 0.000 0.987 229 E CA 1.211 57.717 56.400 0.177 0.000 0.799 229 E CB -0.275 29.534 29.700 0.181 0.000 0.752 229 E HN 0.534 nan 8.360 nan 0.000 0.449 230 F N 1.244 121.254 119.950 0.101 0.000 2.126 230 F HA -0.138 4.389 4.527 -0.000 0.000 0.299 230 F C 1.845 177.656 175.800 0.018 0.000 1.096 230 F CA 1.330 59.362 58.000 0.055 0.000 1.255 230 F CB -0.092 38.881 39.000 -0.045 0.000 0.997 230 F HN 0.023 nan 8.300 nan 0.000 0.479 231 L N -0.284 120.995 121.223 0.093 0.000 2.552 231 L HA -0.049 4.291 4.340 -0.000 0.000 0.227 231 L C 0.404 177.315 176.870 0.068 0.000 1.146 231 L CA 0.892 55.726 54.840 -0.011 0.000 0.858 231 L CB -0.613 41.459 42.059 0.022 0.000 0.969 231 L HN 0.134 nan 8.230 nan 0.000 0.451 232 D N -0.460 119.968 120.400 0.048 0.000 2.716 232 D HA -0.222 4.418 4.640 -0.000 0.000 0.239 232 D C 1.212 177.544 176.300 0.053 0.000 1.125 232 D CA 0.684 54.690 54.000 0.011 0.000 0.681 232 D CB -0.450 40.304 40.800 -0.077 0.000 1.070 232 D HN 0.357 nan 8.370 nan 0.000 0.432 233 A N 0.018 122.934 122.820 0.160 0.000 2.019 233 A HA 0.130 4.450 4.320 -0.000 0.000 0.219 233 A C 2.421 180.108 177.584 0.171 0.000 1.164 233 A CA 1.903 54.108 52.037 0.280 0.000 0.644 233 A CB -0.515 18.613 19.000 0.214 0.000 0.805 233 A HN 0.608 nan 8.150 nan 0.000 0.449 234 G N -0.061 108.772 108.800 0.055 0.000 2.559 234 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.216 234 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.216 234 G C 1.720 176.570 174.900 -0.084 0.000 1.126 234 G CA 1.377 46.480 45.100 0.006 0.000 0.778 234 G HN 0.832 nan 8.290 nan 0.000 0.543 235 S N -0.508 115.058 115.700 -0.224 0.000 2.489 235 S HA 0.057 4.526 4.470 -0.000 0.000 0.228 235 S C 0.711 175.035 174.600 -0.459 0.000 0.995 235 S CA -0.043 57.922 58.200 -0.392 0.000 0.934 235 S CB -0.316 62.559 63.200 -0.541 0.000 0.771 235 S HN 0.290 nan 8.310 nan 0.000 0.522 236 Y N 3.652 123.954 120.300 0.004 0.000 2.724 236 Y HA 0.375 4.925 4.550 -0.000 0.000 0.332 236 Y C 1.525 177.411 175.900 -0.023 0.000 1.276 236 Y CA -1.180 56.930 58.100 0.016 0.000 1.597 236 Y CB 0.055 38.554 38.460 0.065 0.000 1.584 236 Y HN 0.341 nan 8.280 nan 0.000 0.478 237 K N -0.396 119.954 120.400 -0.085 0.000 2.217 237 K HA -0.135 4.185 4.320 -0.000 0.000 0.202 237 K C 0.719 177.191 176.600 -0.213 0.000 1.051 237 K CA 1.422 57.600 56.287 -0.182 0.000 0.952 237 K CB -0.097 32.223 32.500 -0.300 0.000 0.736 237 K HN 0.544 nan 8.250 nan 0.000 0.453 238 H N 0.976 120.106 119.070 0.099 0.000 2.403 238 H HA 0.011 4.567 4.556 -0.000 0.000 0.298 238 H C 2.432 177.851 175.328 0.151 0.000 1.059 238 H CA 1.290 57.389 56.048 0.084 0.000 1.363 238 H CB -0.185 29.589 29.762 0.020 0.000 1.410 238 H HN 0.021 nan 8.280 nan 0.000 0.528 239 V N 1.872 121.946 119.914 0.267 0.000 2.332 239 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 239 V C 2.563 178.901 176.094 0.408 0.000 1.055 239 V CA 1.572 64.077 62.300 0.342 0.000 1.038 239 V CB -0.419 31.573 31.823 0.282 0.000 0.651 239 V HN 0.365 nan 8.190 nan 0.000 0.450 240 Q N -0.121 119.838 119.800 0.265 0.000 2.050 240 Q HA -0.208 4.131 4.340 -0.000 0.000 0.202 240 Q C 2.471 178.588 176.000 0.195 0.000 0.980 240 Q CA 1.421 57.347 55.803 0.204 0.000 0.840 240 Q CB -0.518 28.293 28.738 0.121 0.000 0.898 240 Q HN 0.516 nan 8.270 nan 0.000 0.424 241 R N 0.286 120.891 120.500 0.175 0.000 2.080 241 R HA -0.188 4.152 4.340 -0.000 0.000 0.236 241 R C 1.967 178.386 176.300 0.198 0.000 1.137 241 R CA 1.810 57.997 56.100 0.145 0.000 0.943 241 R CB -0.772 29.605 30.300 0.129 0.000 0.846 241 R HN 0.392 nan 8.270 nan 0.000 0.431 242 W N 1.196 122.535 121.300 0.065 0.000 2.358 242 W HA -0.113 4.547 4.660 -0.000 0.000 0.303 242 W C 2.053 178.689 176.519 0.195 0.000 1.208 242 W CA 2.127 59.514 57.345 0.069 0.000 1.274 242 W CB -0.384 29.122 29.460 0.076 0.000 1.138 242 W HN 0.227 nan 8.180 nan 0.000 0.515 243 A N 0.751 123.724 122.820 0.255 0.000 1.933 243 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 243 A C 1.961 179.665 177.584 0.201 0.000 1.175 243 A CA 1.995 54.131 52.037 0.164 0.000 0.628 243 A CB -0.636 18.516 19.000 0.252 0.000 0.814 243 A HN 0.420 nan 8.150 nan 0.000 0.444 244 K N -0.710 119.758 120.400 0.113 0.000 2.062 244 K HA -0.118 4.202 4.320 -0.000 0.000 0.205 244 K C 2.113 178.693 176.600 -0.033 0.000 1.051 244 K CA 1.323 57.649 56.287 0.064 0.000 0.941 244 K CB -0.104 32.429 32.500 0.056 0.000 0.719 244 K HN 0.687 nan 8.250 nan 0.000 0.440 245 E N 0.967 121.124 120.200 -0.072 0.000 2.051 245 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 245 E C 1.870 178.331 176.600 -0.231 0.000 0.991 245 E CA 1.140 57.465 56.400 -0.124 0.000 0.799 245 E CB 0.156 29.790 29.700 -0.111 0.000 0.748 245 E HN -0.009 nan 8.360 nan 0.000 0.449 246 V N 0.491 120.172 119.914 -0.388 0.000 2.427 246 V HA -0.135 3.985 4.120 -0.000 0.000 0.248 246 V C 2.339 177.983 176.094 -0.749 0.000 1.051 246 V CA 1.743 63.670 62.300 -0.621 0.000 1.048 246 V CB -0.680 30.561 31.823 -0.970 0.000 0.666 246 V HN 0.528 nan 8.190 nan 0.000 0.456 247 G N -0.699 107.766 108.800 -0.558 0.000 2.498 247 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.219 247 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.219 247 G C 1.384 176.132 174.900 -0.253 0.000 1.119 247 G CA 0.353 45.224 45.100 -0.381 0.000 0.766 247 G HN 0.454 nan 8.290 nan 0.000 0.552 248 E N 0.204 120.270 120.200 -0.225 0.000 2.442 248 E HA 0.068 4.418 4.350 -0.000 0.000 0.195 248 E C 1.034 177.513 176.600 -0.202 0.000 1.030 248 E CA -0.110 56.193 56.400 -0.161 0.000 0.869 248 E CB 0.149 29.779 29.700 -0.117 0.000 0.857 248 E HN 0.392 nan 8.360 nan 0.000 0.505 249 R N 1.298 121.620 120.500 -0.296 0.000 2.489 249 R HA 0.034 4.374 4.340 -0.000 0.000 0.287 249 R C -1.547 174.597 176.300 -0.260 0.000 1.053 249 R CA -1.223 54.696 56.100 -0.302 0.000 1.036 249 R CB 0.244 30.282 30.300 -0.437 0.000 0.966 249 R HN -0.125 nan 8.270 nan 0.000 0.432 250 P HA -0.241 nan 4.420 nan 0.000 0.215 250 P C 0.833 177.998 177.300 -0.225 0.000 1.157 250 P CA 1.580 64.565 63.100 -0.192 0.000 0.874 250 P CB 0.181 31.781 31.700 -0.166 0.000 0.790 251 A N -1.043 121.636 122.820 -0.234 0.000 2.015 251 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 251 A C 2.269 179.711 177.584 -0.236 0.000 1.163 251 A CA 1.301 53.197 52.037 -0.235 0.000 0.646 251 A CB -1.488 17.390 19.000 -0.204 0.000 0.806 251 A HN 0.045 nan 8.150 nan 0.000 0.448 252 V N 0.110 119.854 119.914 -0.283 0.000 2.379 252 V HA -0.229 3.891 4.120 -0.000 0.000 0.245 252 V C 2.373 178.333 176.094 -0.223 0.000 1.044 252 V CA 2.148 64.252 62.300 -0.327 0.000 1.036 252 V CB -0.601 30.870 31.823 -0.587 0.000 0.664 252 V HN 0.528 nan 8.190 nan 0.000 0.453 253 K N -0.138 120.141 120.400 -0.202 0.000 2.063 253 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 253 K C 2.403 178.957 176.600 -0.078 0.000 1.048 253 K CA 1.581 57.800 56.287 -0.113 0.000 0.928 253 K CB -0.233 32.199 32.500 -0.114 0.000 0.713 253 K HN 0.400 nan 8.250 nan 0.000 0.442 254 R N -0.227 120.173 120.500 -0.167 0.000 2.057 254 R HA -0.057 4.283 4.340 -0.000 0.000 0.229 254 R C 2.584 178.895 176.300 0.019 0.000 1.136 254 R CA 1.297 57.272 56.100 -0.209 0.000 0.952 254 R CB -0.576 29.299 30.300 -0.708 0.000 0.848 254 R HN 0.304 nan 8.270 nan 0.000 0.430 255 G N 2.189 110.965 108.800 -0.041 0.000 2.442 255 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.219 255 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.219 255 G C 1.416 176.367 174.900 0.086 0.000 1.141 255 G CA 0.959 46.081 45.100 0.038 0.000 0.763 255 G HN 0.393 nan 8.290 nan 0.000 0.554 256 R N 0.677 121.224 120.500 0.077 0.000 2.237 256 R HA 0.118 4.458 4.340 -0.000 0.000 0.219 256 R C 2.292 178.655 176.300 0.106 0.000 1.080 256 R CA 1.362 57.534 56.100 0.120 0.000 0.995 256 R CB -0.622 29.793 30.300 0.193 0.000 0.875 256 R HN 0.580 nan 8.270 nan 0.000 0.462 257 I N -1.650 119.000 120.570 0.132 0.000 3.860 257 I HA 0.202 4.372 4.170 -0.000 0.000 0.319 257 I C -0.108 176.076 176.117 0.112 0.000 1.279 257 I CA -0.515 60.859 61.300 0.124 0.000 1.220 257 I CB 0.553 38.638 38.000 0.142 0.000 1.027 257 I HN -0.209 nan 8.210 nan 0.000 0.428 258 V N 3.842 123.837 119.914 0.135 0.000 2.585 258 V HA 0.031 4.151 4.120 -0.000 0.000 0.296 258 V C 0.599 176.721 176.094 0.046 0.000 1.035 258 V CA 0.583 62.935 62.300 0.087 0.000 1.084 258 V CB -0.471 31.448 31.823 0.159 0.000 0.953 258 V HN 0.791 nan 8.190 nan 0.000 0.483 259 N N 2.318 121.028 118.700 0.016 0.000 2.714 259 N HA -0.189 4.550 4.740 -0.000 0.000 0.250 259 N C 0.029 175.529 175.510 -0.016 0.000 1.117 259 N CA 0.469 53.519 53.050 0.000 0.000 0.719 259 N CB -0.629 37.865 38.487 0.012 0.000 1.081 259 N HN 0.668 nan 8.380 nan 0.000 0.557 260 R N 0.320 120.830 120.500 0.017 0.000 2.349 260 R HA 0.283 4.623 4.340 -0.000 0.000 0.299 260 R C 1.090 177.383 176.300 -0.012 0.000 1.027 260 R CA 0.450 56.554 56.100 0.006 0.000 0.958 260 R CB 0.797 31.118 30.300 0.036 0.000 1.047 260 R HN 0.296 nan 8.270 nan 0.000 0.468 261 T N -1.681 112.831 114.554 -0.070 0.000 3.111 261 T HA 0.115 4.465 4.350 -0.000 0.000 0.284 261 T C -0.041 174.661 174.700 0.004 0.000 0.983 261 T CA -0.547 61.466 62.100 -0.144 0.000 0.900 261 T CB -0.231 68.470 68.868 -0.277 0.000 1.132 261 T HN 0.682 nan 8.240 nan 0.000 0.531 262 N N -0.023 118.693 118.700 0.026 0.000 2.902 262 N HA 0.710 5.449 4.740 -0.000 0.000 0.268 262 N C 0.168 175.701 175.510 0.039 0.000 1.450 262 N CA -0.174 52.900 53.050 0.040 0.000 0.819 262 N CB 0.856 39.360 38.487 0.030 0.000 1.540 262 N HN 0.463 nan 8.380 nan 0.000 0.545 263 G N -1.388 107.432 108.800 0.033 0.000 2.698 263 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.225 263 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.225 263 G C -2.852 172.067 174.900 0.033 0.000 1.345 263 G CA -0.654 44.462 45.100 0.027 0.000 0.871 263 G HN 0.739 nan 8.290 nan 0.000 0.540 264 P HA 0.292 nan 4.420 nan 0.000 0.268 264 P C 1.454 178.771 177.300 0.029 0.000 1.208 264 P CA -0.332 62.784 63.100 0.025 0.000 0.777 264 P CB 0.276 31.989 31.700 0.022 0.000 0.875 265 L N 1.425 122.660 121.223 0.020 0.000 2.093 265 L HA -0.169 4.170 4.340 -0.000 0.000 0.208 265 L C 1.776 178.650 176.870 0.007 0.000 1.085 265 L CA 1.509 56.356 54.840 0.011 0.000 0.755 265 L CB -0.762 41.295 42.059 -0.002 0.000 0.904 265 L HN 0.491 nan 8.230 nan 0.000 0.435 266 N N -0.285 118.423 118.700 0.013 0.000 2.521 266 N HA -0.151 4.588 4.740 -0.000 0.000 0.188 266 N C 0.659 176.191 175.510 0.036 0.000 1.146 266 N CA 0.617 53.678 53.050 0.018 0.000 0.893 266 N CB -0.210 38.288 38.487 0.017 0.000 0.975 266 N HN 0.420 nan 8.380 nan 0.000 0.451 267 E N -0.413 119.810 120.200 0.040 0.000 2.685 267 E HA 0.174 4.524 4.350 -0.000 0.000 0.208 267 E C -0.614 176.025 176.600 0.064 0.000 0.996 267 E CA -0.159 56.275 56.400 0.056 0.000 1.054 267 E CB 0.373 30.102 29.700 0.048 0.000 1.075 267 E HN 0.404 nan 8.360 nan 0.000 0.460 268 Q N 1.424 121.260 119.800 0.059 0.000 2.309 268 Q HA 0.418 4.758 4.340 -0.000 0.000 0.270 268 Q C -1.383 174.645 176.000 0.047 0.000 1.023 268 Q CA -0.759 55.101 55.803 0.095 0.000 0.758 268 Q CB 2.411 31.235 28.738 0.144 0.000 1.247 268 Q HN 0.030 nan 8.270 nan 0.000 0.455 269 L N 2.841 124.094 121.223 0.050 0.000 2.353 269 L HA 0.321 4.661 4.340 -0.000 0.000 0.270 269 L C 0.370 177.265 176.870 0.042 0.000 1.003 269 L CA 0.130 54.929 54.840 -0.068 0.000 0.862 269 L CB 0.487 42.389 42.059 -0.261 0.000 1.221 269 L HN 0.744 nan 8.230 nan 0.000 0.430 270 H N 2.173 121.184 119.070 -0.100 0.000 2.357 270 H HA 0.089 4.645 4.556 -0.000 0.000 0.301 270 H C -0.216 175.057 175.328 -0.091 0.000 1.082 270 H CA 1.051 57.062 56.048 -0.061 0.000 1.342 270 H CB 0.684 30.432 29.762 -0.024 0.000 1.389 270 H HN 0.580 nan 8.280 nan 0.000 0.511 271 E N 0.223 120.401 120.200 -0.038 0.000 2.343 271 E HA 0.323 4.672 4.350 -0.000 0.000 0.270 271 E C -0.715 175.598 176.600 -0.478 0.000 0.895 271 E CA -0.937 55.301 56.400 -0.269 0.000 0.767 271 E CB 2.873 32.413 29.700 -0.266 0.000 1.248 271 E HN -0.014 nan 8.360 nan 0.000 0.440 272 R N 2.047 122.122 120.500 -0.707 0.000 2.393 272 R HA 0.273 4.612 4.340 -0.000 0.000 0.315 272 R C -0.589 175.118 176.300 -0.988 0.000 0.952 272 R CA -0.189 55.474 56.100 -0.729 0.000 0.842 272 R CB 0.391 30.337 30.300 -0.591 0.000 1.163 272 R HN 0.753 nan 8.270 nan 0.000 0.450 273 H N 0.896 119.722 119.070 -0.406 0.000 3.440 273 H HA 0.368 4.924 4.556 -0.000 0.000 0.259 273 H C -0.669 174.592 175.328 -0.113 0.000 1.120 273 H CA -0.135 55.730 56.048 -0.305 0.000 1.191 273 H CB 1.888 31.465 29.762 -0.308 0.000 1.537 273 H HN 0.517 nan 8.280 nan 0.000 0.547 274 D N -0.501 119.837 120.400 -0.103 0.000 2.736 274 D HA 0.277 4.917 4.640 -0.000 0.000 0.223 274 D C 0.603 176.839 176.300 -0.107 0.000 1.231 274 D CA -0.215 53.760 54.000 -0.041 0.000 0.818 274 D CB 2.477 43.280 40.800 0.006 0.000 1.587 274 D HN 0.012 nan 8.370 nan 0.000 0.463 275 A N 0.978 123.762 122.820 -0.060 0.000 2.024 275 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 275 A C 1.905 179.553 177.584 0.107 0.000 1.164 275 A CA 2.169 54.232 52.037 0.043 0.000 0.643 275 A CB -0.428 18.582 19.000 0.017 0.000 0.806 275 A HN 0.530 nan 8.150 nan 0.000 0.451 276 S N -0.095 115.623 115.700 0.030 0.000 2.515 276 S HA -0.123 4.347 4.470 -0.000 0.000 0.231 276 S C 1.095 175.694 174.600 -0.001 0.000 0.987 276 S CA 1.074 59.292 58.200 0.030 0.000 0.936 276 S CB -0.401 62.803 63.200 0.006 0.000 0.766 276 S HN 0.498 nan 8.310 nan 0.000 0.528 277 D N 1.507 121.857 120.400 -0.084 0.000 2.221 277 D HA -0.061 4.578 4.640 -0.000 0.000 0.204 277 D C 1.149 177.304 176.300 -0.241 0.000 0.982 277 D CA 0.889 54.765 54.000 -0.207 0.000 0.857 277 D CB -0.506 40.073 40.800 -0.368 0.000 0.934 277 D HN 0.512 nan 8.370 nan 0.000 0.475 278 F N 0.893 120.803 119.950 -0.066 0.000 2.365 278 F HA -0.037 4.490 4.527 -0.000 0.000 0.300 278 F C 2.248 178.022 175.800 -0.043 0.000 1.090 278 F CA 0.827 58.795 58.000 -0.052 0.000 1.408 278 F CB -0.060 38.910 39.000 -0.050 0.000 1.060 278 F HN -0.026 nan 8.300 nan 0.000 0.534 279 E N -1.216 119.046 120.200 0.103 0.000 2.276 279 E HA -0.048 4.302 4.350 -0.000 0.000 0.193 279 E C 2.023 178.628 176.600 0.007 0.000 0.983 279 E CA 1.337 57.767 56.400 0.050 0.000 0.861 279 E CB 0.046 29.768 29.700 0.037 0.000 0.817 279 E HN 0.373 nan 8.360 nan 0.000 0.485 280 T N -2.632 111.910 114.554 -0.019 0.000 2.969 280 T HA 0.168 4.517 4.350 -0.000 0.000 0.250 280 T C 1.319 175.984 174.700 -0.058 0.000 1.021 280 T CA -0.094 61.985 62.100 -0.035 0.000 1.003 280 T CB 0.266 69.114 68.868 -0.034 0.000 1.040 280 T HN -0.141 nan 8.240 nan 0.000 0.492 281 N N 1.925 120.571 118.700 -0.090 0.000 2.143 281 N HA 0.160 4.899 4.740 -0.000 0.000 0.229 281 N C -0.002 175.421 175.510 -0.146 0.000 1.294 281 N CA 0.238 53.219 53.050 -0.116 0.000 0.883 281 N CB 1.289 39.697 38.487 -0.131 0.000 1.148 281 N HN 0.662 nan 8.380 nan 0.000 0.511 282 T N -1.023 113.457 114.554 -0.125 0.000 2.855 282 T HA 0.094 4.443 4.350 -0.000 0.000 0.314 282 T C 1.334 175.962 174.700 -0.119 0.000 1.077 282 T CA -0.061 61.971 62.100 -0.112 0.000 1.095 282 T CB 1.380 70.218 68.868 -0.049 0.000 0.987 282 T HN -0.069 nan 8.240 nan 0.000 0.546 283 E N 1.315 121.430 120.200 -0.141 0.000 2.204 283 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 283 E C 1.973 178.523 176.600 -0.083 0.000 0.990 283 E CA 1.405 57.712 56.400 -0.156 0.000 0.821 283 E CB -0.259 29.340 29.700 -0.169 0.000 0.750 283 E HN 0.901 nan 8.360 nan 0.000 0.477 284 D N 0.648 121.017 120.400 -0.052 0.000 2.123 284 D HA -0.160 4.480 4.640 -0.000 0.000 0.200 284 D C 1.406 177.687 176.300 -0.033 0.000 0.976 284 D CA 0.757 54.738 54.000 -0.031 0.000 0.831 284 D CB -0.177 40.614 40.800 -0.015 0.000 0.974 284 D HN -0.032 nan 8.370 nan 0.000 0.469 285 K N 0.507 120.884 120.400 -0.039 0.000 2.365 285 K HA 0.044 4.364 4.320 -0.000 0.000 0.199 285 K C 2.091 178.666 176.600 -0.042 0.000 1.045 285 K CA 0.207 56.473 56.287 -0.035 0.000 0.962 285 K CB -0.069 32.410 32.500 -0.034 0.000 0.759 285 K HN 0.292 nan 8.250 nan 0.000 0.469 286 R N 0.703 121.169 120.500 -0.056 0.000 2.297 286 R HA 0.061 4.401 4.340 -0.000 0.000 0.197 286 R C 0.321 176.596 176.300 -0.042 0.000 0.943 286 R CA 0.023 56.090 56.100 -0.056 0.000 1.038 286 R CB 0.188 30.439 30.300 -0.081 0.000 0.957 286 R HN 0.275 nan 8.270 nan 0.000 0.484 287 Q N 0.731 120.510 119.800 -0.036 0.000 2.271 287 Q HA 0.114 4.453 4.340 -0.000 0.000 0.273 287 Q C 0.371 176.359 176.000 -0.020 0.000 1.051 287 Q CA -0.083 55.705 55.803 -0.025 0.000 0.901 287 Q CB 1.272 29.997 28.738 -0.021 0.000 1.174 287 Q HN 0.218 nan 8.270 nan 0.000 0.385 288 G N 0.000 108.790 108.800 -0.016 0.000 5.446 288 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 288 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 288 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 288 G HN 0.000 nan 8.290 nan 0.000 0.925