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 2v46_1_C DATA FIRST_RESID 2 DATA SEQUENCE GNKIHPIGFR LGITRDWESR WYAGKKQYRH LLLEDQRIRG LLEKELYSAG DATA SEQUENCE LARVDIERAA DNVAVTVHVA KPGVVIGRGG ERIRVLREEL AKLTGKNVAL DATA SEQUENCE NVQEVQNPNL SAPLVAQRVA EQIERRFAVR RAIKQAVQRV MESGAKGAKV DATA SEQUENCE IVSGRIGGAE QARTEWAAQG RVPLHTLRAN IDYGFALART TYGVLGVKAY DATA SEQUENCE IFLGEVI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.889 174.900 -0.019 0.000 0.946 2 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 3 N N 0.608 119.296 118.700 -0.020 0.000 2.272 3 N HA 0.026 4.766 4.740 0.000 0.000 0.228 3 N C 0.188 175.675 175.510 -0.038 0.000 1.206 3 N CA -0.037 52.996 53.050 -0.028 0.000 0.855 3 N CB -0.016 38.455 38.487 -0.027 0.000 1.248 3 N HN 0.147 nan 8.380 nan 0.000 0.476 4 K N 3.650 124.031 120.400 -0.031 0.000 4.546 4 K HA -0.155 4.165 4.320 0.000 0.000 0.278 4 K C 0.952 177.508 176.600 -0.073 0.000 0.746 4 K CA 0.201 56.463 56.287 -0.042 0.000 0.826 4 K CB -0.795 31.688 32.500 -0.028 0.000 1.996 4 K HN 0.437 nan 8.250 nan 0.000 0.387 5 I N -0.423 120.076 120.570 -0.118 0.000 3.279 5 I HA -0.157 4.013 4.170 0.000 0.000 0.294 5 I C 0.630 176.724 176.117 -0.039 0.000 1.263 5 I CA 0.435 61.665 61.300 -0.117 0.000 1.389 5 I CB 0.005 37.834 38.000 -0.284 0.000 1.329 5 I HN 0.593 nan 8.210 nan 0.000 0.594 6 H N 6.786 125.813 119.070 -0.072 0.000 3.015 6 H HA 0.189 4.745 4.556 0.000 0.000 0.268 6 H C -1.550 173.803 175.328 0.042 0.000 1.113 6 H CA -1.581 54.460 56.048 -0.013 0.000 1.479 6 H CB 0.793 30.595 29.762 0.067 0.000 1.493 6 H HN 0.469 nan 8.280 nan 0.000 0.486 7 P HA -0.267 nan 4.420 nan 0.000 0.217 7 P C 1.387 178.785 177.300 0.164 0.000 1.151 7 P CA 1.040 64.240 63.100 0.166 0.000 0.849 7 P CB 0.473 32.178 31.700 0.007 0.000 0.787 8 I N 0.553 121.180 120.570 0.095 0.000 2.087 8 I HA -0.088 4.082 4.170 0.000 0.000 0.231 8 I C 2.840 178.747 176.117 -0.350 0.000 1.058 8 I CA 1.969 63.193 61.300 -0.127 0.000 1.328 8 I CB -2.351 35.617 38.000 -0.054 0.000 1.079 8 I HN 0.023 nan 8.210 nan 0.000 0.397 9 G N 0.299 108.632 108.800 -0.778 0.000 2.605 9 G HA2 -0.329 3.631 3.960 0.000 0.000 0.222 9 G HA3 -0.329 3.631 3.960 0.000 0.000 0.222 9 G C 1.597 176.399 174.900 -0.163 0.000 1.092 9 G CA 0.752 45.598 45.100 -0.423 0.000 0.730 9 G HN 0.288 nan 8.290 nan 0.000 0.588 10 F N 1.696 121.494 119.950 -0.252 0.000 2.053 10 F HA 0.100 4.627 4.527 0.000 0.000 0.292 10 F C 2.647 178.356 175.800 -0.151 0.000 1.125 10 F CA 1.000 58.910 58.000 -0.149 0.000 1.193 10 F CB -0.302 38.640 39.000 -0.097 0.000 0.996 10 F HN -0.053 nan 8.300 nan 0.000 0.470 11 R N 0.972 121.326 120.500 -0.243 0.000 2.159 11 R HA -0.170 4.170 4.340 0.000 0.000 0.237 11 R C 2.265 178.365 176.300 -0.333 0.000 1.131 11 R CA 0.771 56.674 56.100 -0.329 0.000 0.982 11 R CB -1.474 28.732 30.300 -0.156 0.000 0.868 11 R HN 0.411 nan 8.270 nan 0.000 0.453 12 L N -0.161 120.853 121.223 -0.347 0.000 2.411 12 L HA -0.353 3.987 4.340 0.000 0.000 0.234 12 L C 1.965 178.470 176.870 -0.609 0.000 1.140 12 L CA 2.775 57.308 54.840 -0.512 0.000 0.850 12 L CB -1.681 40.105 42.059 -0.455 0.000 0.970 12 L HN 0.395 nan 8.230 nan 0.000 0.441 13 G N -1.301 107.274 108.800 -0.376 0.000 2.404 13 G HA2 -0.073 3.887 3.960 0.000 0.000 0.213 13 G HA3 -0.073 3.887 3.960 0.000 0.000 0.213 13 G C 0.975 175.817 174.900 -0.097 0.000 1.189 13 G CA 0.509 45.507 45.100 -0.170 0.000 0.796 13 G HN 0.412 nan 8.290 nan 0.000 0.532 14 I N -0.099 120.385 120.570 -0.143 0.000 2.662 14 I HA 0.275 4.445 4.170 0.000 0.000 0.291 14 I C 1.499 177.554 176.117 -0.103 0.000 1.046 14 I CA 0.395 61.635 61.300 -0.101 0.000 1.361 14 I CB 1.171 39.095 38.000 -0.126 0.000 1.429 14 I HN 0.423 nan 8.210 nan 0.000 0.558 15 T N 2.543 117.066 114.554 -0.052 0.000 13.157 15 T HA -0.327 4.023 4.350 0.000 0.000 0.419 15 T C 0.460 175.142 174.700 -0.031 0.000 1.441 15 T CA 1.749 63.828 62.100 -0.035 0.000 2.364 15 T CB -0.906 67.936 68.868 -0.042 0.000 2.813 15 T HN 0.734 nan 8.240 nan 0.000 0.644 16 R N 3.632 124.085 120.500 -0.079 0.000 2.490 16 R HA 0.468 4.808 4.340 0.000 0.000 0.278 16 R C -1.473 174.775 176.300 -0.087 0.000 1.069 16 R CA -0.115 55.933 56.100 -0.087 0.000 1.080 16 R CB 0.435 30.649 30.300 -0.143 0.000 1.030 16 R HN 0.393 nan 8.270 nan 0.000 0.491 17 D N 3.229 123.638 120.400 0.014 0.000 2.481 17 D HA 0.178 4.818 4.640 0.000 0.000 0.246 17 D C -0.217 176.224 176.300 0.236 0.000 1.109 17 D CA -0.161 53.967 54.000 0.213 0.000 0.845 17 D CB 0.529 41.462 40.800 0.222 0.000 1.160 17 D HN 0.366 nan 8.370 nan 0.000 0.534 18 W N 1.410 122.687 121.300 -0.038 0.000 2.711 18 W HA -0.154 4.506 4.660 0.000 0.000 0.323 18 W C 1.659 178.153 176.519 -0.041 0.000 1.012 18 W CA 0.328 57.640 57.345 -0.054 0.000 1.223 18 W CB 0.401 29.803 29.460 -0.096 0.000 1.120 18 W HN 0.620 nan 8.180 nan 0.000 0.550 19 E N 0.936 121.229 120.200 0.155 0.000 2.409 19 E HA -0.102 4.248 4.350 0.000 0.000 0.198 19 E C -0.073 176.599 176.600 0.120 0.000 1.024 19 E CA 0.748 57.205 56.400 0.095 0.000 0.861 19 E CB 0.204 29.935 29.700 0.051 0.000 0.788 19 E HN 0.161 nan 8.360 nan 0.000 0.521 20 S N 0.157 115.929 115.700 0.120 0.000 2.775 20 S HA 0.286 4.756 4.470 0.000 0.000 0.277 20 S C -1.084 173.380 174.600 -0.227 0.000 1.156 20 S CA -0.857 57.372 58.200 0.049 0.000 1.081 20 S CB 1.127 64.375 63.200 0.080 0.000 1.054 20 S HN 0.219 nan 8.310 nan 0.000 0.482 21 R N 2.461 122.889 120.500 -0.120 0.000 2.310 21 R HA 0.667 5.007 4.340 0.000 0.000 0.316 21 R C -1.142 175.125 176.300 -0.056 0.000 1.004 21 R CA -0.762 55.194 56.100 -0.239 0.000 0.900 21 R CB 0.861 31.105 30.300 -0.094 0.000 1.152 21 R HN 0.674 nan 8.270 nan 0.000 0.513 22 W N 2.306 123.599 121.300 -0.011 0.000 3.479 22 W HA 0.267 4.928 4.660 0.000 0.000 0.304 22 W C -1.960 174.597 176.519 0.064 0.000 1.243 22 W CA -1.605 55.759 57.345 0.031 0.000 1.202 22 W CB 0.166 29.641 29.460 0.026 0.000 1.346 22 W HN 0.381 nan 8.180 nan 0.000 0.539 23 Y N 2.590 123.059 120.300 0.282 0.000 2.304 23 Y HA 0.568 5.119 4.550 0.000 0.000 0.327 23 Y C -0.420 175.694 175.900 0.357 0.000 1.209 23 Y CA 0.148 58.374 58.100 0.211 0.000 1.299 23 Y CB 1.267 39.779 38.460 0.087 0.000 1.249 23 Y HN 0.568 nan 8.280 nan 0.000 0.519 24 A N 3.921 126.454 122.820 -0.478 0.000 2.437 24 A HA 0.558 4.878 4.320 0.000 0.000 0.293 24 A C -0.352 177.051 177.584 -0.300 0.000 1.038 24 A CA -0.322 51.686 52.037 -0.048 0.000 0.708 24 A CB 0.421 19.687 19.000 0.443 0.000 1.251 24 A HN 1.141 nan 8.150 nan 0.000 0.409 25 G N 1.650 110.455 108.800 0.008 0.000 2.305 25 G HA2 0.289 4.250 3.960 0.000 0.000 0.243 25 G HA3 0.289 4.250 3.960 0.000 0.000 0.243 25 G C 0.919 175.831 174.900 0.020 0.000 1.288 25 G CA 0.298 45.443 45.100 0.076 0.000 0.901 25 G HN 1.157 nan 8.290 nan 0.000 0.516 26 K N 2.186 122.571 120.400 -0.025 0.000 2.207 26 K HA -0.248 4.073 4.320 0.000 0.000 0.208 26 K C 1.958 178.578 176.600 0.034 0.000 1.046 26 K CA 1.501 57.767 56.287 -0.036 0.000 0.929 26 K CB -0.058 32.420 32.500 -0.036 0.000 0.720 26 K HN 0.366 nan 8.250 nan 0.000 0.463 27 K N 0.868 121.305 120.400 0.060 0.000 2.009 27 K HA -0.086 4.234 4.320 0.000 0.000 0.210 27 K C 0.506 177.181 176.600 0.124 0.000 1.049 27 K CA 1.454 57.792 56.287 0.085 0.000 0.929 27 K CB -0.005 32.547 32.500 0.087 0.000 0.714 27 K HN 0.462 nan 8.250 nan 0.000 0.440 28 Q N -1.002 118.884 119.800 0.143 0.000 2.381 28 Q HA 0.138 4.479 4.340 0.000 0.000 0.263 28 Q C -0.691 175.421 176.000 0.187 0.000 1.030 28 Q CA -0.200 55.719 55.803 0.194 0.000 0.772 28 Q CB 1.441 30.307 28.738 0.213 0.000 1.232 28 Q HN 0.207 nan 8.270 nan 0.000 0.476 29 Y N 2.048 122.326 120.300 -0.036 0.000 2.557 29 Y HA 0.136 4.686 4.550 0.000 0.000 0.275 29 Y C 1.742 177.646 175.900 0.006 0.000 1.163 29 Y CA 0.242 58.350 58.100 0.014 0.000 1.086 29 Y CB 0.496 38.926 38.460 -0.049 0.000 1.338 29 Y HN 0.466 nan 8.280 nan 0.000 0.534 30 R N -0.249 120.173 120.500 -0.131 0.000 2.090 30 R HA -0.107 4.233 4.340 0.000 0.000 0.228 30 R C 1.554 177.718 176.300 -0.226 0.000 1.110 30 R CA 1.930 57.892 56.100 -0.230 0.000 0.973 30 R CB -0.302 29.826 30.300 -0.288 0.000 0.869 30 R HN 0.394 nan 8.270 nan 0.000 0.440 31 H N 0.438 119.504 119.070 -0.005 0.000 2.363 31 H HA -0.085 4.471 4.556 0.000 0.000 0.301 31 H C 2.111 177.392 175.328 -0.078 0.000 1.074 31 H CA 1.142 57.172 56.048 -0.031 0.000 1.354 31 H CB -0.201 29.547 29.762 -0.022 0.000 1.397 31 H HN 0.239 nan 8.280 nan 0.000 0.516 32 L N 0.473 121.686 121.223 -0.017 0.000 2.376 32 L HA -0.116 4.224 4.340 0.000 0.000 0.219 32 L C 2.210 178.963 176.870 -0.195 0.000 1.133 32 L CA 0.241 54.947 54.840 -0.223 0.000 0.816 32 L CB 0.018 41.893 42.059 -0.306 0.000 0.933 32 L HN 0.130 nan 8.230 nan 0.000 0.449 33 L N -0.829 120.392 121.223 -0.004 0.000 2.189 33 L HA -0.068 4.272 4.340 0.000 0.000 0.199 33 L C 2.105 178.999 176.870 0.040 0.000 1.074 33 L CA 1.275 56.174 54.840 0.099 0.000 0.783 33 L CB -0.438 41.552 42.059 -0.114 0.000 0.955 33 L HN 0.064 nan 8.230 nan 0.000 0.460 34 L N -0.188 121.035 121.223 0.001 0.000 1.990 34 L HA -0.298 4.042 4.340 0.000 0.000 0.213 34 L C 2.530 179.407 176.870 0.012 0.000 1.072 34 L CA 2.297 57.145 54.840 0.014 0.000 0.755 34 L CB -0.349 41.725 42.059 0.026 0.000 0.889 34 L HN 0.579 nan 8.230 nan 0.000 0.432 35 E N -0.381 119.814 120.200 -0.007 0.000 2.077 35 E HA -0.331 4.019 4.350 0.000 0.000 0.193 35 E C 1.867 178.451 176.600 -0.026 0.000 0.989 35 E CA 1.599 57.981 56.400 -0.030 0.000 0.800 35 E CB -0.172 29.486 29.700 -0.070 0.000 0.746 35 E HN 0.588 nan 8.360 nan 0.000 0.452 36 D N -0.284 120.105 120.400 -0.019 0.000 2.182 36 D HA -0.204 4.436 4.640 0.000 0.000 0.201 36 D C 1.878 178.229 176.300 0.084 0.000 0.986 36 D CA 1.134 55.170 54.000 0.061 0.000 0.847 36 D CB 0.020 40.997 40.800 0.295 0.000 0.942 36 D HN 0.116 nan 8.370 nan 0.000 0.467 37 Q N 0.301 120.140 119.800 0.064 0.000 1.984 37 Q HA -0.009 4.331 4.340 0.000 0.000 0.196 37 Q C 2.232 178.252 176.000 0.033 0.000 0.975 37 Q CA 1.880 57.714 55.803 0.052 0.000 0.827 37 Q CB -0.425 28.337 28.738 0.041 0.000 0.894 37 Q HN 0.470 nan 8.270 nan 0.000 0.438 38 R N 0.068 120.581 120.500 0.021 0.000 2.244 38 R HA -0.189 4.152 4.340 0.000 0.000 0.252 38 R C 1.927 178.234 176.300 0.011 0.000 1.177 38 R CA 1.672 57.779 56.100 0.013 0.000 1.004 38 R CB -0.974 29.330 30.300 0.007 0.000 0.873 38 R HN 0.271 nan 8.270 nan 0.000 0.469 39 I N 1.075 121.653 120.570 0.014 0.000 2.090 39 I HA -0.241 3.929 4.170 0.000 0.000 0.236 39 I C 2.709 178.838 176.117 0.020 0.000 1.064 39 I CA 1.518 62.826 61.300 0.014 0.000 1.324 39 I CB -0.374 37.637 38.000 0.018 0.000 1.044 39 I HN 0.159 nan 8.210 nan 0.000 0.399 40 R N 0.820 121.337 120.500 0.028 0.000 2.136 40 R HA -0.219 4.121 4.340 0.000 0.000 0.242 40 R C 2.279 178.589 176.300 0.017 0.000 1.131 40 R CA 1.835 57.950 56.100 0.026 0.000 0.937 40 R CB -1.352 28.966 30.300 0.030 0.000 0.863 40 R HN 0.554 nan 8.270 nan 0.000 0.435 41 G N 1.895 110.703 108.800 0.013 0.000 2.863 41 G HA2 -0.360 3.600 3.960 0.000 0.000 0.217 41 G HA3 -0.360 3.600 3.960 0.000 0.000 0.217 41 G C 1.289 176.193 174.900 0.006 0.000 1.315 41 G CA 1.205 46.308 45.100 0.005 0.000 0.796 41 G HN 0.287 nan 8.290 nan 0.000 0.669 42 L N 0.500 121.728 121.223 0.007 0.000 2.085 42 L HA -0.143 4.197 4.340 0.000 0.000 0.218 42 L C 2.697 179.575 176.870 0.014 0.000 1.080 42 L CA 1.866 56.711 54.840 0.009 0.000 0.776 42 L CB -0.623 41.440 42.059 0.007 0.000 0.891 42 L HN 0.388 nan 8.230 nan 0.000 0.437 43 L N -0.807 120.427 121.223 0.017 0.000 1.925 43 L HA -0.249 4.091 4.340 0.000 0.000 0.215 43 L C 2.541 179.430 176.870 0.032 0.000 1.082 43 L CA 1.848 56.703 54.840 0.024 0.000 0.764 43 L CB -0.487 41.587 42.059 0.026 0.000 0.887 43 L HN 0.322 nan 8.230 nan 0.000 0.432 44 E N -0.245 119.973 120.200 0.031 0.000 2.208 44 E HA -0.315 4.035 4.350 0.000 0.000 0.202 44 E C 1.981 178.614 176.600 0.055 0.000 1.014 44 E CA 1.575 57.999 56.400 0.041 0.000 0.819 44 E CB -0.096 29.613 29.700 0.015 0.000 0.735 44 E HN 0.478 nan 8.360 nan 0.000 0.469 45 K N 1.071 121.489 120.400 0.030 0.000 1.964 45 K HA -0.129 4.191 4.320 0.000 0.000 0.218 45 K C 0.848 177.488 176.600 0.067 0.000 1.043 45 K CA 1.176 57.481 56.287 0.030 0.000 0.966 45 K CB -0.179 32.328 32.500 0.011 0.000 0.739 45 K HN 0.073 nan 8.250 nan 0.000 0.443 46 E N 1.112 121.339 120.200 0.046 0.000 2.148 46 E HA 0.048 4.398 4.350 0.000 0.000 0.308 46 E C 0.124 176.751 176.600 0.044 0.000 1.278 46 E CA 0.011 56.437 56.400 0.043 0.000 1.368 46 E CB 0.237 29.952 29.700 0.026 0.000 1.229 46 E HN 0.194 nan 8.360 nan 0.000 0.494 47 L N -0.120 121.143 121.223 0.067 0.000 3.727 47 L HA -0.004 4.336 4.340 0.000 0.000 0.408 47 L C 0.909 177.823 176.870 0.073 0.000 0.948 47 L CA 0.107 54.979 54.840 0.054 0.000 1.783 47 L CB -0.367 41.724 42.059 0.053 0.000 2.507 47 L HN 0.302 nan 8.230 nan 0.000 0.572 48 Y N 1.316 121.605 120.300 -0.020 0.000 2.256 48 Y HA -0.174 4.376 4.550 0.000 0.000 0.288 48 Y C 2.231 178.115 175.900 -0.028 0.000 1.155 48 Y CA 1.900 59.983 58.100 -0.028 0.000 1.203 48 Y CB -0.518 37.921 38.460 -0.035 0.000 0.980 48 Y HN 0.320 nan 8.280 nan 0.000 0.530 49 S N 0.771 116.398 115.700 -0.122 0.000 2.414 49 S HA -0.388 4.082 4.470 0.000 0.000 0.238 49 S C 2.306 176.759 174.600 -0.246 0.000 1.055 49 S CA 2.085 60.166 58.200 -0.197 0.000 1.174 49 S CB -1.290 61.868 63.200 -0.071 0.000 1.087 49 S HN 0.675 nan 8.310 nan 0.000 0.428 50 A N 0.640 123.375 122.820 -0.142 0.000 2.019 50 A HA 0.372 4.692 4.320 0.000 0.000 0.219 50 A C 1.459 178.956 177.584 -0.145 0.000 1.164 50 A CA 1.095 53.063 52.037 -0.114 0.000 0.644 50 A CB -1.141 17.826 19.000 -0.055 0.000 0.805 50 A HN 1.506 nan 8.150 nan 0.000 0.449 51 G N -0.224 108.469 108.800 -0.178 0.000 2.738 51 G HA2 -0.092 3.868 3.960 0.000 0.000 0.262 51 G HA3 -0.092 3.868 3.960 0.000 0.000 0.262 51 G C 0.111 174.989 174.900 -0.036 0.000 1.032 51 G CA 0.088 45.098 45.100 -0.150 0.000 1.278 51 G HN 1.241 nan 8.290 nan 0.000 0.537 52 L N 0.132 121.364 121.223 0.015 0.000 2.491 52 L HA 0.712 5.052 4.340 0.000 0.000 0.158 52 L C 1.618 178.499 176.870 0.019 0.000 1.029 52 L CA 0.520 55.374 54.840 0.025 0.000 1.656 52 L CB 0.042 42.121 42.059 0.034 0.000 2.075 52 L HN 1.665 nan 8.230 nan 0.000 0.484 53 A N -1.077 121.746 122.820 0.006 0.000 2.378 53 A HA 0.383 4.703 4.320 0.000 0.000 0.220 53 A C 0.144 177.696 177.584 -0.053 0.000 2.858 53 A CA 0.038 52.068 52.037 -0.012 0.000 1.613 53 A CB -0.356 18.647 19.000 0.004 0.000 0.255 53 A HN 0.756 nan 8.150 nan 0.000 0.587 54 R N -1.516 118.938 120.500 -0.077 0.000 3.652 54 R HA 0.371 4.711 4.340 0.000 0.000 0.274 54 R C -2.310 173.911 176.300 -0.131 0.000 0.967 54 R CA -0.030 55.987 56.100 -0.138 0.000 0.907 54 R CB 0.500 30.633 30.300 -0.278 0.000 1.311 54 R HN 0.443 nan 8.270 nan 0.000 0.552 55 V N 2.733 122.590 119.914 -0.096 0.000 2.763 55 V HA 0.151 4.271 4.120 0.000 0.000 0.257 55 V C -0.610 175.487 176.094 0.005 0.000 0.906 55 V CA -0.678 61.602 62.300 -0.033 0.000 0.894 55 V CB 1.050 32.878 31.823 0.009 0.000 1.052 55 V HN 0.799 nan 8.190 nan 0.000 0.491 56 D N 3.074 123.474 120.400 0.001 0.000 2.378 56 D HA 0.425 5.065 4.640 0.000 0.000 0.238 56 D C -0.379 175.992 176.300 0.118 0.000 1.180 56 D CA 0.560 54.604 54.000 0.072 0.000 0.895 56 D CB 0.801 41.666 40.800 0.108 0.000 1.192 56 D HN 0.443 nan 8.370 nan 0.000 0.438 57 I N 1.557 122.230 120.570 0.173 0.000 2.667 57 I HA 0.209 4.379 4.170 0.000 0.000 0.288 57 I C -0.605 175.722 176.117 0.349 0.000 1.267 57 I CA -0.533 60.901 61.300 0.223 0.000 1.055 57 I CB 1.788 39.940 38.000 0.254 0.000 1.294 57 I HN 0.446 nan 8.210 nan 0.000 0.429 58 E N 5.338 125.693 120.200 0.259 0.000 2.378 58 E HA 0.728 5.078 4.350 0.000 0.000 0.265 58 E C -1.043 175.634 176.600 0.127 0.000 0.932 58 E CA -0.914 55.669 56.400 0.306 0.000 0.795 58 E CB 3.068 32.886 29.700 0.197 0.000 1.296 58 E HN 0.452 nan 8.360 nan 0.000 0.438 59 R N -0.426 120.155 120.500 0.135 0.000 3.015 59 R HA 0.791 5.131 4.340 0.000 0.000 0.258 59 R C -0.469 175.869 176.300 0.063 0.000 1.172 59 R CA -0.276 55.822 56.100 -0.004 0.000 1.003 59 R CB 1.265 31.441 30.300 -0.207 0.000 1.326 59 R HN 0.519 nan 8.270 nan 0.000 0.449 60 A N -0.590 122.247 122.820 0.029 0.000 1.475 60 A HA 0.547 4.867 4.320 0.000 0.000 0.201 60 A C -1.047 176.556 177.584 0.031 0.000 1.981 60 A CA 0.611 52.678 52.037 0.049 0.000 1.612 60 A CB 0.469 19.491 19.000 0.036 0.000 1.532 60 A HN 0.913 nan 8.150 nan 0.000 0.294 61 A N 0.214 123.033 122.820 -0.002 0.000 1.677 61 A HA 0.502 4.822 4.320 0.000 0.000 0.266 61 A C -0.664 176.903 177.584 -0.028 0.000 1.270 61 A CA 0.301 52.333 52.037 -0.009 0.000 0.989 61 A CB -0.956 18.049 19.000 0.007 0.000 1.101 61 A HN 1.093 nan 8.150 nan 0.000 0.456 62 D N 1.073 121.439 120.400 -0.056 0.000 2.897 62 D HA -0.110 4.530 4.640 0.000 0.000 0.250 62 D C -0.220 176.048 176.300 -0.053 0.000 1.086 62 D CA 1.937 55.901 54.000 -0.060 0.000 0.799 62 D CB -1.025 39.750 40.800 -0.040 0.000 1.043 62 D HN 1.102 nan 8.370 nan 0.000 0.427 63 N N -1.723 116.936 118.700 -0.070 0.000 2.928 63 N HA 0.474 5.214 4.740 0.000 0.000 0.247 63 N C -1.509 173.961 175.510 -0.067 0.000 1.141 63 N CA -0.799 52.221 53.050 -0.051 0.000 0.977 63 N CB 1.134 39.607 38.487 -0.024 0.000 1.663 63 N HN -0.013 nan 8.380 nan 0.000 0.509 64 V N 0.378 120.264 119.914 -0.046 0.000 2.569 64 V HA 0.606 4.726 4.120 0.000 0.000 0.301 64 V C 1.376 177.476 176.094 0.010 0.000 1.044 64 V CA -0.357 61.921 62.300 -0.037 0.000 0.874 64 V CB 0.997 32.784 31.823 -0.060 0.000 1.002 64 V HN 1.000 nan 8.190 nan 0.000 0.424 65 A N 3.616 126.461 122.820 0.043 0.000 1.873 65 A HA -0.037 4.283 4.320 0.000 0.000 0.218 65 A C 1.437 179.057 177.584 0.060 0.000 1.193 65 A CA 1.804 53.878 52.037 0.061 0.000 0.629 65 A CB -0.438 18.618 19.000 0.093 0.000 0.826 65 A HN 1.772 nan 8.150 nan 0.000 0.447 66 V N 0.631 120.586 119.914 0.069 0.000 5.359 66 V HA -0.228 3.892 4.120 0.000 0.000 0.278 66 V C 0.544 176.682 176.094 0.073 0.000 0.622 66 V CA 1.021 63.359 62.300 0.064 0.000 0.649 66 V CB -3.012 28.835 31.823 0.039 0.000 0.408 66 V HN 0.628 nan 8.190 nan 0.000 0.918 67 T N 0.489 115.102 114.554 0.099 0.000 2.904 67 T HA 0.564 4.915 4.350 0.000 0.000 0.290 67 T C 0.094 174.888 174.700 0.156 0.000 1.018 67 T CA -0.307 61.870 62.100 0.129 0.000 1.075 67 T CB 2.102 71.070 68.868 0.168 0.000 0.986 67 T HN 0.318 nan 8.240 nan 0.000 0.523 68 V N 3.270 123.297 119.914 0.188 0.000 2.524 68 V HA 0.272 4.392 4.120 0.000 0.000 0.297 68 V C -0.567 175.693 176.094 0.277 0.000 1.035 68 V CA -0.951 61.453 62.300 0.174 0.000 0.867 68 V CB 1.276 33.152 31.823 0.088 0.000 1.004 68 V HN 0.940 nan 8.190 nan 0.000 0.426 69 H N 3.310 122.392 119.070 0.021 0.000 2.604 69 H HA 0.720 5.276 4.556 0.000 0.000 0.306 69 H C -0.736 174.597 175.328 0.009 0.000 1.075 69 H CA -0.782 55.275 56.048 0.015 0.000 1.357 69 H CB 1.889 31.661 29.762 0.017 0.000 1.426 69 H HN 0.419 nan 8.280 nan 0.000 0.470 70 V N 1.400 121.385 119.914 0.117 0.000 3.007 70 V HA 0.258 4.378 4.120 0.000 0.000 0.311 70 V C 0.663 176.776 176.094 0.032 0.000 1.120 70 V CA -0.663 61.671 62.300 0.057 0.000 0.980 70 V CB 1.845 33.688 31.823 0.032 0.000 1.033 70 V HN 0.921 nan 8.190 nan 0.000 0.429 71 A N 2.190 125.019 122.820 0.013 0.000 2.123 71 A HA 0.191 4.511 4.320 0.000 0.000 0.214 71 A C 0.888 178.466 177.584 -0.009 0.000 1.152 71 A CA 0.934 52.972 52.037 0.002 0.000 0.728 71 A CB -0.003 18.994 19.000 -0.006 0.000 0.814 71 A HN 0.653 nan 8.150 nan 0.000 0.464 72 K N 0.061 120.453 120.400 -0.013 0.000 2.668 72 K HA 0.283 4.603 4.320 0.000 0.000 0.246 72 K C -2.481 174.110 176.600 -0.016 0.000 0.976 72 K CA -1.553 54.722 56.287 -0.019 0.000 0.902 72 K CB 2.084 34.565 32.500 -0.032 0.000 1.172 72 K HN -0.022 nan 8.250 nan 0.000 0.452 73 P HA -0.011 nan 4.420 nan 0.000 0.236 73 P C 1.243 178.537 177.300 -0.010 0.000 1.177 73 P CA 0.452 63.548 63.100 -0.006 0.000 0.773 73 P CB 0.354 32.052 31.700 -0.004 0.000 0.878 74 G N 0.960 109.752 108.800 -0.014 0.000 2.785 74 G HA2 -0.284 3.676 3.960 0.000 0.000 0.225 74 G HA3 -0.284 3.676 3.960 0.000 0.000 0.225 74 G C 1.325 176.217 174.900 -0.014 0.000 1.093 74 G CA 1.481 46.572 45.100 -0.015 0.000 0.740 74 G HN 0.345 nan 8.290 nan 0.000 0.629 75 V N -0.044 119.862 119.914 -0.015 0.000 3.485 75 V HA 0.022 4.142 4.120 0.000 0.000 0.280 75 V C 2.540 178.630 176.094 -0.006 0.000 1.495 75 V CA 0.646 62.939 62.300 -0.012 0.000 1.018 75 V CB 0.661 32.474 31.823 -0.018 0.000 0.818 75 V HN 0.351 nan 8.190 nan 0.000 0.436 76 V N 0.089 120.001 119.914 -0.004 0.000 2.252 76 V HA -0.271 3.849 4.120 0.000 0.000 0.249 76 V C 2.011 178.107 176.094 0.005 0.000 1.056 76 V CA 2.616 64.918 62.300 0.004 0.000 1.022 76 V CB -0.760 31.068 31.823 0.008 0.000 0.641 76 V HN 0.465 nan 8.190 nan 0.000 0.445 77 I N 0.512 121.084 120.570 0.002 0.000 2.400 77 I HA 0.480 4.650 4.170 0.000 0.000 0.248 77 I C 1.650 177.767 176.117 0.000 0.000 1.109 77 I CA 0.971 62.272 61.300 0.002 0.000 1.425 77 I CB -0.695 37.305 38.000 0.000 0.000 1.094 77 I HN 0.721 nan 8.210 nan 0.000 0.425 78 G N 1.900 110.699 108.800 -0.002 0.000 2.460 78 G HA2 -0.149 3.811 3.960 0.000 0.000 0.207 78 G HA3 -0.149 3.811 3.960 0.000 0.000 0.207 78 G C -0.445 174.453 174.900 -0.004 0.000 1.170 78 G CA -0.341 44.757 45.100 -0.003 0.000 1.151 78 G HN 0.414 nan 8.290 nan 0.000 0.575 79 R N 0.800 121.298 120.500 -0.003 0.000 2.346 79 R HA 0.573 4.913 4.340 0.000 0.000 0.309 79 R C 1.164 177.462 176.300 -0.003 0.000 1.119 79 R CA 0.405 56.503 56.100 -0.004 0.000 1.112 79 R CB 0.769 31.067 30.300 -0.004 0.000 1.132 79 R HN 2.533 nan 8.270 nan 0.000 0.538 80 G N 1.846 110.644 108.800 -0.003 0.000 3.078 80 G HA2 -0.307 3.653 3.960 0.000 0.000 0.227 80 G HA3 -0.307 3.653 3.960 0.000 0.000 0.227 80 G C 0.457 175.356 174.900 -0.002 0.000 1.306 80 G CA -0.052 45.046 45.100 -0.003 0.000 0.841 80 G HN 1.291 nan 8.290 nan 0.000 0.530 81 G N -0.944 107.855 108.800 -0.001 0.000 3.391 81 G HA2 0.571 4.531 3.960 0.000 0.000 0.257 81 G HA3 0.571 4.531 3.960 0.000 0.000 0.257 81 G C -0.298 174.601 174.900 -0.001 0.000 3.853 81 G CA 0.883 45.983 45.100 -0.001 0.000 0.453 81 G HN 0.532 nan 8.290 nan 0.000 0.287 82 E N -0.086 120.114 120.200 -0.000 0.000 2.661 82 E HA 0.078 4.428 4.350 0.000 0.000 0.202 82 E C 2.086 178.687 176.600 0.001 0.000 0.911 82 E CA -0.369 56.031 56.400 -0.000 0.000 1.581 82 E CB 0.647 30.347 29.700 -0.001 0.000 1.667 82 E HN 0.238 nan 8.360 nan 0.000 0.911 83 R N 2.069 122.569 120.500 0.001 0.000 2.070 83 R HA 0.041 4.381 4.340 0.000 0.000 0.227 83 R C 2.263 178.565 176.300 0.004 0.000 1.147 83 R CA 1.455 57.556 56.100 0.002 0.000 0.924 83 R CB -0.825 29.477 30.300 0.002 0.000 0.827 83 R HN 0.182 nan 8.270 nan 0.000 0.431 84 I N 0.459 121.031 120.570 0.005 0.000 2.229 84 I HA -0.417 3.753 4.170 0.000 0.000 0.250 84 I C 1.782 177.901 176.117 0.004 0.000 1.096 84 I CA 1.646 62.949 61.300 0.006 0.000 1.358 84 I CB -0.060 37.944 38.000 0.006 0.000 1.047 84 I HN 0.140 nan 8.210 nan 0.000 0.422 85 R N 0.638 121.139 120.500 0.003 0.000 2.075 85 R HA -0.165 4.175 4.340 0.000 0.000 0.230 85 R C 2.279 178.580 176.300 0.001 0.000 1.140 85 R CA 2.356 58.456 56.100 0.001 0.000 0.928 85 R CB -1.298 29.003 30.300 0.000 0.000 0.834 85 R HN 0.563 nan 8.270 nan 0.000 0.429 86 V N -0.768 119.147 119.914 0.001 0.000 2.568 86 V HA -0.172 3.948 4.120 0.000 0.000 0.253 86 V C 2.000 178.095 176.094 0.002 0.000 1.072 86 V CA 1.641 63.942 62.300 0.001 0.000 1.084 86 V CB -0.761 31.062 31.823 0.002 0.000 0.676 86 V HN 0.204 nan 8.190 nan 0.000 0.469 87 L N -0.072 121.153 121.223 0.004 0.000 1.961 87 L HA -0.117 4.223 4.340 0.000 0.000 0.210 87 L C 3.148 180.021 176.870 0.004 0.000 1.072 87 L CA 2.342 57.185 54.840 0.006 0.000 0.749 87 L CB -0.729 41.335 42.059 0.009 0.000 0.889 87 L HN 0.189 nan 8.230 nan 0.000 0.432 88 R N -0.106 120.396 120.500 0.004 0.000 2.154 88 R HA -0.256 4.085 4.340 0.000 0.000 0.248 88 R C 2.148 178.447 176.300 -0.002 0.000 1.155 88 R CA 1.752 57.853 56.100 0.002 0.000 0.979 88 R CB -0.409 29.892 30.300 0.001 0.000 0.869 88 R HN 0.375 nan 8.270 nan 0.000 0.452 89 E N 1.486 121.685 120.200 -0.001 0.000 2.007 89 E HA -0.203 4.147 4.350 0.000 0.000 0.194 89 E C 1.706 178.304 176.600 -0.003 0.000 0.999 89 E CA 1.727 58.125 56.400 -0.003 0.000 0.811 89 E CB -0.150 29.549 29.700 -0.002 0.000 0.762 89 E HN 0.179 nan 8.360 nan 0.000 0.450 90 E N 0.854 121.053 120.200 -0.001 0.000 2.113 90 E HA -0.252 4.098 4.350 0.000 0.000 0.210 90 E C 2.428 179.026 176.600 -0.003 0.000 1.040 90 E CA 1.687 58.086 56.400 -0.001 0.000 0.847 90 E CB -0.792 28.910 29.700 0.002 0.000 0.755 90 E HN 0.405 nan 8.360 nan 0.000 0.459 91 L N 0.426 121.648 121.223 -0.003 0.000 1.989 91 L HA -0.178 4.162 4.340 0.000 0.000 0.211 91 L C 2.629 179.491 176.870 -0.013 0.000 1.071 91 L CA 1.524 56.360 54.840 -0.007 0.000 0.749 91 L CB -0.633 41.423 42.059 -0.005 0.000 0.890 91 L HN 0.112 nan 8.230 nan 0.000 0.431 92 A N -0.422 122.391 122.820 -0.013 0.000 2.066 92 A HA -0.178 4.142 4.320 0.000 0.000 0.218 92 A C 2.273 179.848 177.584 -0.015 0.000 1.157 92 A CA 1.046 53.073 52.037 -0.017 0.000 0.670 92 A CB -0.430 18.561 19.000 -0.015 0.000 0.804 92 A HN 0.324 nan 8.150 nan 0.000 0.453 93 K N -0.252 120.141 120.400 -0.011 0.000 2.520 93 K HA -0.112 4.208 4.320 0.000 0.000 0.197 93 K C 1.224 177.817 176.600 -0.011 0.000 1.043 93 K CA 1.563 57.844 56.287 -0.010 0.000 0.944 93 K CB -0.216 32.280 32.500 -0.006 0.000 0.770 93 K HN 0.612 nan 8.250 nan 0.000 0.480 94 L N -4.809 116.405 121.223 -0.014 0.000 2.658 94 L HA 0.292 4.632 4.340 0.000 0.000 0.222 94 L C 0.164 177.020 176.870 -0.023 0.000 1.033 94 L CA -0.354 54.477 54.840 -0.016 0.000 0.949 94 L CB 0.232 42.283 42.059 -0.013 0.000 1.698 94 L HN -0.324 nan 8.230 nan 0.000 0.498 95 T N 2.047 116.584 114.554 -0.028 0.000 2.782 95 T HA 0.403 4.753 4.350 0.000 0.000 0.298 95 T C 1.323 176.001 174.700 -0.037 0.000 0.944 95 T CA 0.281 62.358 62.100 -0.039 0.000 1.001 95 T CB 0.926 69.765 68.868 -0.048 0.000 0.932 95 T HN 0.474 nan 8.240 nan 0.000 0.524 96 G N 3.499 112.277 108.800 -0.037 0.000 2.537 96 G HA2 -0.141 3.819 3.960 0.000 0.000 0.220 96 G HA3 -0.141 3.819 3.960 0.000 0.000 0.220 96 G C 0.688 175.566 174.900 -0.036 0.000 1.111 96 G CA 0.517 45.597 45.100 -0.033 0.000 0.748 96 G HN 0.506 nan 8.290 nan 0.000 0.564 97 K N 0.052 120.425 120.400 -0.045 0.000 2.117 97 K HA 0.123 4.443 4.320 0.000 0.000 0.240 97 K C 0.100 176.677 176.600 -0.038 0.000 1.031 97 K CA -0.737 55.522 56.287 -0.047 0.000 0.909 97 K CB 0.396 32.855 32.500 -0.068 0.000 1.097 97 K HN -0.012 nan 8.250 nan 0.000 0.492 98 N N 1.992 120.671 118.700 -0.035 0.000 2.508 98 N HA 0.011 4.751 4.740 0.000 0.000 0.253 98 N C -0.879 174.614 175.510 -0.028 0.000 1.145 98 N CA -0.232 52.802 53.050 -0.026 0.000 0.973 98 N CB 0.249 38.723 38.487 -0.021 0.000 1.305 98 N HN 0.379 nan 8.380 nan 0.000 0.506 99 V N 2.008 121.907 119.914 -0.026 0.000 2.370 99 V HA 0.542 4.662 4.120 0.000 0.000 0.257 99 V C 1.024 177.111 176.094 -0.011 0.000 1.064 99 V CA -1.245 61.042 62.300 -0.023 0.000 0.975 99 V CB -0.346 31.464 31.823 -0.022 0.000 1.067 99 V HN 0.546 nan 8.190 nan 0.000 0.485 100 A N 5.117 127.933 122.820 -0.007 0.000 2.310 100 A HA 0.732 5.052 4.320 0.000 0.000 0.260 100 A C 0.120 177.710 177.584 0.009 0.000 1.112 100 A CA -0.552 51.487 52.037 0.003 0.000 0.804 100 A CB 0.706 19.710 19.000 0.007 0.000 1.081 100 A HN 1.228 nan 8.150 nan 0.000 0.499 101 L N 1.199 122.431 121.223 0.014 0.000 2.527 101 L HA 0.194 4.534 4.340 0.000 0.000 0.261 101 L C -0.697 176.188 176.870 0.025 0.000 1.534 101 L CA -0.540 54.312 54.840 0.020 0.000 0.757 101 L CB -0.020 42.047 42.059 0.015 0.000 0.999 101 L HN 0.716 nan 8.230 nan 0.000 0.517 102 N N 0.612 119.331 118.700 0.033 0.000 2.381 102 N HA 0.322 5.062 4.740 0.000 0.000 0.241 102 N C -0.587 174.949 175.510 0.044 0.000 1.279 102 N CA 0.104 53.176 53.050 0.035 0.000 0.896 102 N CB 1.910 40.423 38.487 0.044 0.000 1.118 102 N HN 0.084 nan 8.380 nan 0.000 0.438 103 V N 0.974 120.910 119.914 0.036 0.000 2.752 103 V HA 0.208 4.328 4.120 0.000 0.000 0.302 103 V C -0.423 175.682 176.094 0.018 0.000 1.133 103 V CA -0.755 61.570 62.300 0.041 0.000 0.919 103 V CB 2.116 33.957 31.823 0.030 0.000 1.026 103 V HN 0.537 nan 8.190 nan 0.000 0.429 104 Q N 1.994 121.806 119.800 0.020 0.000 2.496 104 Q HA 0.625 4.965 4.340 0.000 0.000 0.286 104 Q C -0.556 175.433 176.000 -0.019 0.000 1.103 104 Q CA -0.496 55.276 55.803 -0.051 0.000 0.813 104 Q CB 3.024 31.635 28.738 -0.211 0.000 1.444 104 Q HN 0.911 nan 8.270 nan 0.000 0.443 105 E N -0.681 119.492 120.200 -0.045 0.000 3.232 105 E HA 0.638 4.988 4.350 0.000 0.000 0.248 105 E C -1.150 175.452 176.600 0.003 0.000 1.048 105 E CA -0.683 55.712 56.400 -0.009 0.000 1.204 105 E CB 1.365 31.055 29.700 -0.016 0.000 1.535 105 E HN 0.258 nan 8.360 nan 0.000 0.567 106 V N 2.165 122.086 119.914 0.011 0.000 2.567 106 V HA 0.044 4.164 4.120 0.000 0.000 0.298 106 V C -0.428 175.671 176.094 0.008 0.000 1.047 106 V CA -0.653 61.662 62.300 0.025 0.000 0.880 106 V CB 1.446 33.297 31.823 0.047 0.000 1.009 106 V HN 0.609 nan 8.190 nan 0.000 0.429 107 Q N 2.312 122.114 119.800 0.003 0.000 2.585 107 Q HA -0.012 4.328 4.340 0.000 0.000 0.219 107 Q C 0.680 176.680 176.000 -0.000 0.000 0.984 107 Q CA 1.026 56.828 55.803 -0.003 0.000 0.915 107 Q CB -0.218 28.517 28.738 -0.005 0.000 0.967 107 Q HN 0.675 nan 8.270 nan 0.000 0.530 108 N N -2.136 116.567 118.700 0.005 0.000 4.526 108 N HA -0.013 4.727 4.740 0.000 0.000 0.186 108 N C -2.717 172.797 175.510 0.005 0.000 1.053 108 N CA -0.605 52.446 53.050 0.002 0.000 1.091 108 N CB 1.032 39.519 38.487 0.000 0.000 1.605 108 N HN -0.237 nan 8.380 nan 0.000 0.717 109 P HA 0.045 nan 4.420 nan 0.000 0.215 109 P C 0.661 177.960 177.300 -0.000 0.000 1.157 109 P CA 0.856 63.955 63.100 -0.003 0.000 0.869 109 P CB 0.519 32.212 31.700 -0.012 0.000 0.781 110 N N 0.324 119.024 118.700 -0.001 0.000 2.430 110 N HA -0.065 4.675 4.740 0.000 0.000 0.186 110 N C 1.091 176.607 175.510 0.009 0.000 1.032 110 N CA 0.776 53.827 53.050 0.002 0.000 0.893 110 N CB -0.218 38.270 38.487 0.002 0.000 0.957 110 N HN 0.302 nan 8.380 nan 0.000 0.442 111 L N 0.399 121.628 121.223 0.009 0.000 3.073 111 L HA 0.219 4.559 4.340 0.000 0.000 0.242 111 L C 0.028 176.912 176.870 0.022 0.000 1.317 111 L CA -0.202 54.646 54.840 0.013 0.000 1.081 111 L CB 0.280 42.341 42.059 0.003 0.000 1.456 111 L HN -0.140 nan 8.230 nan 0.000 0.525 112 S N -0.897 114.819 115.700 0.027 0.000 2.545 112 S HA 0.431 4.901 4.470 0.000 0.000 0.259 112 S C 0.761 175.380 174.600 0.031 0.000 1.092 112 S CA 0.033 58.253 58.200 0.033 0.000 1.054 112 S CB 1.314 64.530 63.200 0.028 0.000 1.146 112 S HN 0.360 nan 8.310 nan 0.000 0.447 113 A N 6.713 129.565 122.820 0.053 0.000 1.881 113 A HA -0.020 4.300 4.320 0.000 0.000 0.219 113 A C -0.705 176.882 177.584 0.004 0.000 1.215 113 A CA 2.336 54.405 52.037 0.053 0.000 0.648 113 A CB -2.003 17.064 19.000 0.112 0.000 0.832 113 A HN 0.659 nan 8.150 nan 0.000 0.455 114 P HA -0.196 nan 4.420 nan 0.000 0.218 114 P C 1.294 178.579 177.300 -0.025 0.000 1.150 114 P CA 1.308 64.384 63.100 -0.041 0.000 0.841 114 P CB -0.162 31.518 31.700 -0.033 0.000 0.784 115 L N -1.668 119.548 121.223 -0.011 0.000 1.995 115 L HA -0.093 4.247 4.340 0.000 0.000 0.206 115 L C 2.335 179.193 176.870 -0.021 0.000 1.098 115 L CA 1.016 55.848 54.840 -0.014 0.000 0.762 115 L CB -1.661 40.392 42.059 -0.009 0.000 0.900 115 L HN -0.236 nan 8.230 nan 0.000 0.441 116 V N 0.791 120.697 119.914 -0.014 0.000 2.418 116 V HA -0.376 3.744 4.120 0.000 0.000 0.258 116 V C 2.664 178.743 176.094 -0.026 0.000 1.088 116 V CA 1.896 64.186 62.300 -0.017 0.000 1.091 116 V CB -1.420 30.404 31.823 0.000 0.000 0.669 116 V HN 0.549 nan 8.190 nan 0.000 0.461 117 A N -0.167 122.637 122.820 -0.026 0.000 1.823 117 A HA -0.296 4.024 4.320 0.000 0.000 0.214 117 A C 2.131 179.678 177.584 -0.061 0.000 1.227 117 A CA 1.985 53.995 52.037 -0.044 0.000 0.616 117 A CB -0.812 18.151 19.000 -0.062 0.000 0.874 117 A HN 0.552 nan 8.150 nan 0.000 0.455 118 Q N -0.727 119.038 119.800 -0.058 0.000 2.268 118 Q HA -0.268 4.072 4.340 0.000 0.000 0.210 118 Q C 2.216 178.201 176.000 -0.026 0.000 0.988 118 Q CA 1.806 57.594 55.803 -0.025 0.000 0.883 118 Q CB -0.343 28.438 28.738 0.072 0.000 0.911 118 Q HN 0.661 nan 8.270 nan 0.000 0.430 119 R N 0.450 120.923 120.500 -0.046 0.000 2.096 119 R HA -0.169 4.171 4.340 0.000 0.000 0.229 119 R C 2.208 178.446 176.300 -0.103 0.000 1.134 119 R CA 1.733 57.790 56.100 -0.072 0.000 0.917 119 R CB -0.692 29.571 30.300 -0.062 0.000 0.832 119 R HN 0.207 nan 8.270 nan 0.000 0.430 120 V N 1.264 121.125 119.914 -0.087 0.000 2.392 120 V HA -0.234 3.886 4.120 0.000 0.000 0.249 120 V C 2.438 178.469 176.094 -0.104 0.000 1.059 120 V CA 1.989 64.229 62.300 -0.100 0.000 1.051 120 V CB -0.551 31.242 31.823 -0.050 0.000 0.658 120 V HN 0.632 nan 8.190 nan 0.000 0.455 121 A N -0.392 122.380 122.820 -0.080 0.000 1.873 121 A HA -0.304 4.016 4.320 0.000 0.000 0.218 121 A C 2.017 179.556 177.584 -0.076 0.000 1.193 121 A CA 2.202 54.196 52.037 -0.071 0.000 0.629 121 A CB -0.690 18.257 19.000 -0.089 0.000 0.826 121 A HN 0.680 nan 8.150 nan 0.000 0.447 122 E N -0.320 119.833 120.200 -0.079 0.000 2.070 122 E HA -0.295 4.055 4.350 0.000 0.000 0.197 122 E C 2.310 178.814 176.600 -0.161 0.000 1.004 122 E CA 1.659 58.010 56.400 -0.082 0.000 0.805 122 E CB -0.330 29.324 29.700 -0.077 0.000 0.744 122 E HN 0.767 nan 8.360 nan 0.000 0.451 123 Q N 0.261 119.873 119.800 -0.315 0.000 2.014 123 Q HA -0.225 4.115 4.340 0.000 0.000 0.207 123 Q C 2.336 178.215 176.000 -0.201 0.000 0.993 123 Q CA 1.502 56.909 55.803 -0.661 0.000 0.850 123 Q CB -0.322 27.866 28.738 -0.917 0.000 0.916 123 Q HN 0.225 nan 8.270 nan 0.000 0.417 124 I N 1.338 121.875 120.570 -0.055 0.000 2.248 124 I HA -0.267 3.903 4.170 0.000 0.000 0.248 124 I C 2.064 178.229 176.117 0.080 0.000 1.107 124 I CA 1.528 62.880 61.300 0.088 0.000 1.373 124 I CB -0.433 37.611 38.000 0.073 0.000 1.055 124 I HN 0.209 nan 8.210 nan 0.000 0.418 125 E N -0.058 120.150 120.200 0.013 0.000 2.204 125 E HA -0.136 4.214 4.350 0.000 0.000 0.195 125 E C 1.465 178.077 176.600 0.021 0.000 0.990 125 E CA 0.627 57.022 56.400 -0.008 0.000 0.821 125 E CB -0.059 29.624 29.700 -0.028 0.000 0.750 125 E HN 0.435 nan 8.360 nan 0.000 0.477 126 R N 1.032 121.577 120.500 0.075 0.000 2.721 126 R HA 0.145 4.485 4.340 0.000 0.000 0.296 126 R C -0.759 175.721 176.300 0.301 0.000 1.174 126 R CA -0.292 55.903 56.100 0.159 0.000 1.129 126 R CB 0.121 30.529 30.300 0.181 0.000 1.316 126 R HN -0.047 nan 8.270 nan 0.000 0.571 127 R N 0.072 120.703 120.500 0.219 0.000 2.386 127 R HA -0.221 4.119 4.340 0.000 0.000 0.304 127 R C -1.125 175.357 176.300 0.303 0.000 1.063 127 R CA 0.707 56.936 56.100 0.215 0.000 0.959 127 R CB -1.352 29.015 30.300 0.113 0.000 2.634 127 R HN 0.097 nan 8.270 nan 0.000 0.513 128 F N 0.220 120.196 119.950 0.044 0.000 2.593 128 F HA 0.619 5.146 4.527 0.000 0.000 0.320 128 F C 0.578 176.403 175.800 0.041 0.000 1.060 128 F CA -1.170 56.851 58.000 0.035 0.000 0.940 128 F CB 1.655 40.671 39.000 0.027 0.000 1.268 128 F HN 0.446 nan 8.300 nan 0.000 0.475 129 A N 2.300 125.194 122.820 0.124 0.000 2.897 129 A HA 0.336 4.656 4.320 0.000 0.000 0.287 129 A C 1.050 178.713 177.584 0.132 0.000 1.748 129 A CA -0.041 52.050 52.037 0.089 0.000 1.397 129 A CB -1.212 17.810 19.000 0.036 0.000 1.049 129 A HN 0.691 nan 8.150 nan 0.000 0.592 130 V N 2.561 122.556 119.914 0.135 0.000 2.317 130 V HA -0.343 3.777 4.120 0.000 0.000 0.251 130 V C 2.665 178.814 176.094 0.091 0.000 1.065 130 V CA 2.532 64.903 62.300 0.118 0.000 1.049 130 V CB -0.971 30.914 31.823 0.103 0.000 0.651 130 V HN 0.920 nan 8.190 nan 0.000 0.450 131 R N 0.398 120.944 120.500 0.076 0.000 2.096 131 R HA -0.186 4.154 4.340 0.000 0.000 0.240 131 R C 2.495 178.836 176.300 0.067 0.000 1.139 131 R CA 2.104 58.244 56.100 0.066 0.000 0.952 131 R CB -0.529 29.802 30.300 0.052 0.000 0.854 131 R HN 0.519 nan 8.270 nan 0.000 0.436 132 R N -0.588 119.955 120.500 0.071 0.000 2.080 132 R HA 0.036 4.376 4.340 0.000 0.000 0.222 132 R C 2.016 178.367 176.300 0.085 0.000 1.107 132 R CA 1.135 57.278 56.100 0.071 0.000 0.980 132 R CB -0.365 29.975 30.300 0.067 0.000 0.879 132 R HN 0.285 nan 8.270 nan 0.000 0.439 133 A N 1.579 124.467 122.820 0.114 0.000 1.958 133 A HA -0.203 4.117 4.320 0.000 0.000 0.221 133 A C 2.120 179.743 177.584 0.065 0.000 1.178 133 A CA 1.838 53.945 52.037 0.118 0.000 0.642 133 A CB -0.553 18.533 19.000 0.144 0.000 0.816 133 A HN 0.404 nan 8.150 nan 0.000 0.453 134 I N -1.496 119.109 120.570 0.059 0.000 2.400 134 I HA -0.139 4.031 4.170 0.000 0.000 0.248 134 I C 2.274 178.411 176.117 0.034 0.000 1.109 134 I CA 0.843 62.166 61.300 0.038 0.000 1.425 134 I CB -0.326 37.698 38.000 0.040 0.000 1.094 134 I HN 0.081 nan 8.210 nan 0.000 0.425 135 K N 0.897 121.324 120.400 0.045 0.000 2.103 135 K HA -0.248 4.072 4.320 0.000 0.000 0.207 135 K C 2.033 178.655 176.600 0.036 0.000 1.048 135 K CA 1.527 57.839 56.287 0.042 0.000 0.930 135 K CB -0.338 32.191 32.500 0.049 0.000 0.716 135 K HN 0.443 nan 8.250 nan 0.000 0.444 136 Q N 0.064 119.890 119.800 0.042 0.000 1.990 136 Q HA -0.113 4.227 4.340 0.000 0.000 0.200 136 Q C 2.009 178.025 176.000 0.027 0.000 0.980 136 Q CA 1.554 57.380 55.803 0.039 0.000 0.832 136 Q CB -0.168 28.603 28.738 0.055 0.000 0.897 136 Q HN 0.248 nan 8.270 nan 0.000 0.427 137 A N 0.182 123.015 122.820 0.022 0.000 1.883 137 A HA -0.318 4.002 4.320 0.000 0.000 0.222 137 A C 2.208 179.798 177.584 0.011 0.000 1.339 137 A CA 2.589 54.632 52.037 0.010 0.000 0.692 137 A CB -1.513 17.490 19.000 0.005 0.000 0.845 137 A HN 0.353 nan 8.150 nan 0.000 0.467 138 V N -0.253 119.667 119.914 0.010 0.000 2.237 138 V HA -0.319 3.802 4.120 0.000 0.000 0.245 138 V C 2.749 178.853 176.094 0.016 0.000 1.046 138 V CA 2.624 64.930 62.300 0.010 0.000 1.007 138 V CB -1.027 30.795 31.823 -0.002 0.000 0.638 138 V HN 0.787 nan 8.190 nan 0.000 0.445 139 Q N 0.868 120.679 119.800 0.018 0.000 2.133 139 Q HA -0.287 4.053 4.340 0.000 0.000 0.208 139 Q C 2.252 178.263 176.000 0.019 0.000 0.991 139 Q CA 2.441 58.257 55.803 0.020 0.000 0.867 139 Q CB -0.606 28.146 28.738 0.024 0.000 0.911 139 Q HN 0.588 nan 8.270 nan 0.000 0.417 140 R N -0.834 119.676 120.500 0.017 0.000 2.152 140 R HA -0.062 4.278 4.340 0.000 0.000 0.232 140 R C 0.746 177.053 176.300 0.012 0.000 1.117 140 R CA 1.401 57.510 56.100 0.014 0.000 0.981 140 R CB 0.049 30.356 30.300 0.012 0.000 0.870 140 R HN 0.257 nan 8.270 nan 0.000 0.451 141 V N 1.046 120.969 119.914 0.015 0.000 3.415 141 V HA 0.056 4.176 4.120 0.000 0.000 0.325 141 V C 1.292 177.397 176.094 0.017 0.000 1.313 141 V CA 0.266 62.576 62.300 0.017 0.000 1.228 141 V CB 0.595 32.433 31.823 0.024 0.000 1.131 141 V HN 0.321 nan 8.190 nan 0.000 0.433 142 M N -0.742 118.868 119.600 0.016 0.000 2.669 142 M HA 0.196 4.676 4.480 0.000 0.000 0.248 142 M C 1.807 178.113 176.300 0.011 0.000 1.382 142 M CA 0.643 55.952 55.300 0.016 0.000 1.158 142 M CB -0.122 32.490 32.600 0.020 0.000 1.371 142 M HN 0.329 nan 8.290 nan 0.000 0.540 143 E N 1.009 121.216 120.200 0.011 0.000 2.516 143 E HA -0.053 4.297 4.350 0.000 0.000 0.199 143 E C 1.013 177.616 176.600 0.005 0.000 1.069 143 E CA 0.884 57.290 56.400 0.009 0.000 0.876 143 E CB 0.310 30.016 29.700 0.010 0.000 0.843 143 E HN 0.394 nan 8.360 nan 0.000 0.530 144 S N -1.144 114.558 115.700 0.004 0.000 2.559 144 S HA 0.304 4.774 4.470 0.000 0.000 0.226 144 S C 0.631 175.229 174.600 -0.004 0.000 1.000 144 S CA 0.016 58.216 58.200 0.001 0.000 0.948 144 S CB 0.875 64.076 63.200 0.002 0.000 0.870 144 S HN 0.277 nan 8.310 nan 0.000 0.497 145 G N 0.630 109.428 108.800 -0.003 0.000 3.276 145 G HA2 0.413 4.373 3.960 0.000 0.000 0.679 145 G HA3 0.413 4.373 3.960 0.000 0.000 0.679 145 G C -0.267 174.620 174.900 -0.020 0.000 0.911 145 G CA -0.418 44.676 45.100 -0.010 0.000 0.797 145 G HN 1.750 nan 8.290 nan 0.000 0.503 146 A N 2.683 125.487 122.820 -0.027 0.000 2.594 146 A HA 0.716 5.036 4.320 0.000 0.000 0.301 146 A C 0.658 178.211 177.584 -0.051 0.000 1.022 146 A CA 0.484 52.489 52.037 -0.053 0.000 0.738 146 A CB 0.491 19.477 19.000 -0.024 0.000 1.263 146 A HN 0.870 nan 8.150 nan 0.000 0.409 147 K N 0.494 120.803 120.400 -0.151 0.000 2.001 147 K HA 0.083 4.403 4.320 0.000 0.000 0.208 147 K C 1.051 177.775 176.600 0.206 0.000 1.048 147 K CA 1.639 57.876 56.287 -0.083 0.000 0.932 147 K CB 0.087 32.298 32.500 -0.482 0.000 0.715 147 K HN 0.886 nan 8.250 nan 0.000 0.437 148 G N -0.508 108.471 108.800 0.298 0.000 2.563 148 G HA2 0.656 4.616 3.960 0.000 0.000 0.302 148 G HA3 0.656 4.616 3.960 0.000 0.000 0.302 148 G C -1.793 173.237 174.900 0.216 0.000 1.301 148 G CA -0.495 44.839 45.100 0.389 0.000 0.965 148 G HN 0.214 nan 8.290 nan 0.000 0.480 149 A N 1.091 123.994 122.820 0.138 0.000 2.491 149 A HA 0.800 5.120 4.320 0.000 0.000 0.293 149 A C -0.911 176.704 177.584 0.052 0.000 1.047 149 A CA -0.666 51.434 52.037 0.104 0.000 0.735 149 A CB 1.866 20.906 19.000 0.067 0.000 1.281 149 A HN 0.731 nan 8.150 nan 0.000 0.398 150 K N 1.570 122.022 120.400 0.087 0.000 2.498 150 K HA 0.739 5.059 4.320 0.000 0.000 0.254 150 K C -1.768 174.789 176.600 -0.071 0.000 0.933 150 K CA -0.503 55.774 56.287 -0.016 0.000 0.806 150 K CB 2.388 34.937 32.500 0.081 0.000 1.301 150 K HN 0.568 nan 8.250 nan 0.000 0.432 151 V N 4.771 124.592 119.914 -0.156 0.000 2.709 151 V HA 0.574 4.694 4.120 0.000 0.000 0.308 151 V C -0.561 175.447 176.094 -0.143 0.000 1.062 151 V CA -0.822 61.397 62.300 -0.136 0.000 0.901 151 V CB 1.774 33.559 31.823 -0.062 0.000 1.003 151 V HN 0.708 nan 8.190 nan 0.000 0.425 152 I N 3.607 124.104 120.570 -0.122 0.000 2.647 152 I HA 0.650 4.820 4.170 0.000 0.000 0.295 152 I C -0.830 175.296 176.117 0.015 0.000 1.078 152 I CA -0.746 60.523 61.300 -0.051 0.000 1.048 152 I CB 2.519 40.470 38.000 -0.081 0.000 1.239 152 I HN 0.345 nan 8.210 nan 0.000 0.421 153 V N 3.774 123.718 119.914 0.051 0.000 3.103 153 V HA 0.529 4.649 4.120 0.000 0.000 0.318 153 V C 0.294 176.432 176.094 0.073 0.000 1.114 153 V CA -0.300 62.043 62.300 0.071 0.000 1.020 153 V CB 1.984 33.849 31.823 0.070 0.000 1.085 153 V HN 0.932 nan 8.190 nan 0.000 0.446 154 S N 0.860 116.608 115.700 0.079 0.000 4.041 154 S HA 0.708 5.178 4.470 0.000 0.000 0.194 154 S C 0.379 175.008 174.600 0.048 0.000 0.942 154 S CA 0.189 58.426 58.200 0.063 0.000 1.642 154 S CB 0.440 63.685 63.200 0.074 0.000 0.665 154 S HN 1.214 nan 8.310 nan 0.000 0.698 155 G N -1.820 107.006 108.800 0.042 0.000 2.685 155 G HA2 0.590 4.550 3.960 0.000 0.000 0.298 155 G HA3 0.590 4.550 3.960 0.000 0.000 0.298 155 G C -0.394 174.504 174.900 -0.003 0.000 1.277 155 G CA -0.939 44.169 45.100 0.014 0.000 0.986 155 G HN 0.514 nan 8.290 nan 0.000 0.487 156 R N -1.566 118.890 120.500 -0.072 0.000 3.728 156 R HA -0.154 4.186 4.340 0.000 0.000 0.478 156 R C 0.644 176.750 176.300 -0.322 0.000 0.932 156 R CA 0.622 56.593 56.100 -0.216 0.000 1.317 156 R CB -1.914 28.296 30.300 -0.150 0.000 1.987 156 R HN 0.624 nan 8.270 nan 0.000 0.509 157 I N 2.384 122.887 120.570 -0.112 0.000 3.446 157 I HA -0.144 4.026 4.170 0.000 0.000 0.294 157 I C 1.252 177.315 176.117 -0.089 0.000 1.185 157 I CA 1.865 63.143 61.300 -0.038 0.000 1.617 157 I CB -0.852 37.154 38.000 0.011 0.000 1.576 157 I HN 0.489 nan 8.210 nan 0.000 0.741 158 G N 4.100 112.825 108.800 -0.126 0.000 2.756 158 G HA2 0.058 4.018 3.960 0.000 0.000 0.272 158 G HA3 0.058 4.018 3.960 0.000 0.000 0.272 158 G C 0.828 175.577 174.900 -0.251 0.000 1.128 158 G CA -0.124 44.934 45.100 -0.070 0.000 1.145 158 G HN 1.299 nan 8.290 nan 0.000 0.545 159 G N 0.392 108.784 108.800 -0.679 0.000 2.746 159 G HA2 0.054 4.014 3.960 0.000 0.000 0.236 159 G HA3 0.054 4.014 3.960 0.000 0.000 0.236 159 G C 1.695 176.385 174.900 -0.349 0.000 1.172 159 G CA 1.835 46.666 45.100 -0.448 0.000 0.736 159 G HN 2.608 nan 8.290 nan 0.000 0.519 160 A N 0.580 123.250 122.820 -0.250 0.000 2.608 160 A HA 0.224 4.544 4.320 0.000 0.000 0.247 160 A C 1.160 178.654 177.584 -0.151 0.000 0.972 160 A CA 2.042 53.985 52.037 -0.157 0.000 0.838 160 A CB -0.095 18.829 19.000 -0.128 0.000 0.856 160 A HN 0.958 nan 8.150 nan 0.000 0.478 161 E N 0.453 120.601 120.200 -0.087 0.000 2.285 161 E HA -0.082 4.268 4.350 0.000 0.000 0.194 161 E C 0.598 177.168 176.600 -0.050 0.000 0.997 161 E CA 0.699 57.063 56.400 -0.061 0.000 0.845 161 E CB 0.142 29.822 29.700 -0.035 0.000 0.782 161 E HN 0.694 nan 8.360 nan 0.000 0.491 162 Q N 0.364 120.134 119.800 -0.050 0.000 2.340 162 Q HA 0.378 4.718 4.340 0.000 0.000 0.259 162 Q C -1.336 174.638 176.000 -0.042 0.000 0.964 162 Q CA -0.379 55.402 55.803 -0.037 0.000 0.900 162 Q CB 1.506 30.227 28.738 -0.030 0.000 1.228 162 Q HN 0.188 nan 8.270 nan 0.000 0.449 163 A N 5.755 128.556 122.820 -0.031 0.000 2.535 163 A HA 0.152 4.472 4.320 0.000 0.000 0.290 163 A C 0.350 177.925 177.584 -0.015 0.000 1.270 163 A CA 0.050 52.073 52.037 -0.024 0.000 0.937 163 A CB -0.235 18.760 19.000 -0.008 0.000 1.096 163 A HN 0.866 nan 8.150 nan 0.000 0.534 164 R N 0.699 121.189 120.500 -0.016 0.000 2.915 164 R HA 0.459 4.799 4.340 0.000 0.000 0.148 164 R C -0.064 176.243 176.300 0.012 0.000 0.743 164 R CA 0.474 56.571 56.100 -0.005 0.000 1.502 164 R CB 0.092 30.390 30.300 -0.004 0.000 0.627 164 R HN 0.582 nan 8.270 nan 0.000 0.563 165 T N -0.142 114.428 114.554 0.027 0.000 3.289 165 T HA 0.143 4.493 4.350 0.000 0.000 0.370 165 T C -2.032 172.717 174.700 0.083 0.000 1.546 165 T CA -0.597 61.534 62.100 0.052 0.000 1.144 165 T CB 1.399 70.295 68.868 0.047 0.000 1.379 165 T HN 0.297 nan 8.240 nan 0.000 0.478 166 E N 2.143 122.407 120.200 0.107 0.000 2.165 166 E HA 0.538 4.888 4.350 0.000 0.000 0.266 166 E C -1.597 175.126 176.600 0.204 0.000 0.889 166 E CA -0.464 56.022 56.400 0.142 0.000 0.756 166 E CB 0.854 30.613 29.700 0.099 0.000 1.131 166 E HN 0.506 nan 8.360 nan 0.000 0.411 167 W N 3.036 124.339 121.300 0.005 0.000 2.438 167 W HA 0.687 5.347 4.660 0.000 0.000 0.324 167 W C -0.680 175.848 176.519 0.017 0.000 1.119 167 W CA -0.348 57.002 57.345 0.008 0.000 1.221 167 W CB 1.494 30.958 29.460 0.007 0.000 1.253 167 W HN 0.533 nan 8.180 nan 0.000 0.555 168 A N 3.301 126.013 122.820 -0.180 0.000 2.521 168 A HA 0.774 5.094 4.320 0.000 0.000 0.298 168 A C -1.371 176.057 177.584 -0.260 0.000 1.044 168 A CA 0.060 52.020 52.037 -0.128 0.000 0.911 168 A CB 0.208 19.186 19.000 -0.037 0.000 1.376 168 A HN 1.438 nan 8.150 nan 0.000 0.392 169 A N 1.562 124.248 122.820 -0.223 0.000 2.544 169 A HA 0.897 5.217 4.320 0.000 0.000 0.291 169 A C -1.103 176.424 177.584 -0.094 0.000 1.055 169 A CA 0.104 52.025 52.037 -0.193 0.000 0.651 169 A CB 1.189 19.983 19.000 -0.343 0.000 1.296 169 A HN 1.849 nan 8.150 nan 0.000 0.431 170 Q N -0.105 119.668 119.800 -0.046 0.000 2.574 170 Q HA 0.493 4.833 4.340 0.000 0.000 0.265 170 Q C -0.476 175.539 176.000 0.025 0.000 0.975 170 Q CA 0.329 56.131 55.803 -0.000 0.000 0.923 170 Q CB 1.770 30.518 28.738 0.017 0.000 1.518 170 Q HN 2.936 nan 8.270 nan 0.000 0.401 171 G N 3.809 112.631 108.800 0.036 0.000 3.421 171 G HA2 -0.194 3.766 3.960 0.000 0.000 0.656 171 G HA3 -0.194 3.766 3.960 0.000 0.000 0.656 171 G C -0.516 174.427 174.900 0.071 0.000 1.007 171 G CA -0.054 45.090 45.100 0.073 0.000 0.811 171 G HN 0.723 nan 8.290 nan 0.000 0.433 172 R N -0.246 120.266 120.500 0.020 0.000 2.418 172 R HA 0.016 4.356 4.340 0.000 0.000 0.278 172 R C 0.809 176.948 176.300 -0.268 0.000 0.947 172 R CA 1.380 57.407 56.100 -0.122 0.000 1.060 172 R CB 0.102 30.298 30.300 -0.174 0.000 0.825 172 R HN 0.954 nan 8.270 nan 0.000 0.432 173 V N 1.867 121.569 119.914 -0.353 0.000 3.187 173 V HA 0.095 4.215 4.120 0.000 0.000 0.402 173 V C -2.225 173.634 176.094 -0.391 0.000 1.457 173 V CA -0.770 61.299 62.300 -0.384 0.000 1.409 173 V CB 1.114 32.809 31.823 -0.214 0.000 1.218 173 V HN 0.674 nan 8.190 nan 0.000 0.595 174 P HA -0.060 nan 4.420 nan 0.000 0.169 174 P C 1.014 178.194 177.300 -0.199 0.000 0.959 174 P CA 0.710 63.648 63.100 -0.271 0.000 1.293 174 P CB -0.223 31.329 31.700 -0.247 0.000 1.566 175 L N -0.061 121.031 121.223 -0.218 0.000 2.549 175 L HA -0.144 4.196 4.340 0.000 0.000 0.229 175 L C 2.023 178.921 176.870 0.046 0.000 1.158 175 L CA 1.392 56.135 54.840 -0.162 0.000 0.842 175 L CB -0.884 41.005 42.059 -0.282 0.000 0.952 175 L HN 0.499 nan 8.230 nan 0.000 0.452 176 H N -1.964 117.049 119.070 -0.096 0.000 2.553 176 H HA 0.134 4.690 4.556 0.000 0.000 0.276 176 H C 0.427 175.802 175.328 0.079 0.000 0.979 176 H CA -0.119 55.909 56.048 -0.034 0.000 1.268 176 H CB 0.534 30.260 29.762 -0.060 0.000 1.450 176 H HN 0.175 nan 8.280 nan 0.000 0.527 177 T N 3.357 117.995 114.554 0.141 0.000 2.779 177 T HA 0.000 4.350 4.350 0.000 0.000 0.296 177 T C 1.414 176.173 174.700 0.098 0.000 0.938 177 T CA -0.296 61.855 62.100 0.085 0.000 1.119 177 T CB 1.096 69.968 68.868 0.007 0.000 0.891 177 T HN 0.126 nan 8.240 nan 0.000 0.526 178 L N 3.571 124.840 121.223 0.077 0.000 2.023 178 L HA 0.005 4.345 4.340 0.000 0.000 0.205 178 L C 2.339 179.220 176.870 0.019 0.000 1.073 178 L CA 1.638 56.486 54.840 0.014 0.000 0.745 178 L CB -1.085 40.933 42.059 -0.068 0.000 0.900 178 L HN 0.729 nan 8.230 nan 0.000 0.435 179 R N 0.533 121.050 120.500 0.027 0.000 2.845 179 R HA 0.162 4.502 4.340 0.000 0.000 0.220 179 R C 1.164 177.521 176.300 0.095 0.000 1.528 179 R CA 0.685 56.811 56.100 0.043 0.000 1.374 179 R CB -0.434 29.888 30.300 0.036 0.000 1.104 179 R HN 0.225 nan 8.270 nan 0.000 0.510 180 A N 1.393 124.287 122.820 0.124 0.000 2.013 180 A HA 0.015 4.335 4.320 0.000 0.000 0.204 180 A C 0.363 178.118 177.584 0.285 0.000 1.262 180 A CA 0.217 52.414 52.037 0.267 0.000 0.800 180 A CB 0.005 19.105 19.000 0.167 0.000 0.909 180 A HN 0.667 nan 8.150 nan 0.000 0.472 181 N N -0.775 118.022 118.700 0.161 0.000 2.497 181 N HA -0.158 4.582 4.740 0.000 0.000 0.289 181 N C -0.967 174.651 175.510 0.179 0.000 1.565 181 N CA 0.921 54.043 53.050 0.120 0.000 0.887 181 N CB -1.405 37.122 38.487 0.068 0.000 0.952 181 N HN 0.458 nan 8.380 nan 0.000 0.465 182 I N 1.196 121.862 120.570 0.161 0.000 2.548 182 I HA 0.242 4.412 4.170 0.000 0.000 0.287 182 I C -0.302 175.921 176.117 0.176 0.000 1.103 182 I CA -0.995 60.419 61.300 0.191 0.000 1.049 182 I CB 1.649 39.760 38.000 0.185 0.000 1.232 182 I HN 0.494 nan 8.210 nan 0.000 0.429 183 D N 5.047 125.550 120.400 0.172 0.000 2.382 183 D HA 0.185 4.825 4.640 0.000 0.000 0.245 183 D C -1.432 175.058 176.300 0.316 0.000 1.120 183 D CA 0.658 54.769 54.000 0.184 0.000 0.890 183 D CB 0.910 41.782 40.800 0.121 0.000 1.201 183 D HN 0.373 nan 8.370 nan 0.000 0.433 184 Y N 1.711 122.132 120.300 0.202 0.000 2.362 184 Y HA 0.557 5.107 4.550 0.000 0.000 0.326 184 Y C -0.905 175.122 175.900 0.212 0.000 1.083 184 Y CA -0.771 57.500 58.100 0.284 0.000 1.073 184 Y CB 1.370 40.088 38.460 0.429 0.000 1.211 184 Y HN 0.374 nan 8.280 nan 0.000 0.433 185 G N 4.269 112.772 108.800 -0.494 0.000 2.563 185 G HA2 0.548 4.508 3.960 0.000 0.000 0.302 185 G HA3 0.548 4.508 3.960 0.000 0.000 0.302 185 G C -2.520 172.151 174.900 -0.381 0.000 1.301 185 G CA -0.816 43.981 45.100 -0.505 0.000 0.965 185 G HN 0.587 nan 8.290 nan 0.000 0.480 186 F N 1.584 121.294 119.950 -0.400 0.000 2.493 186 F HA 0.813 5.340 4.527 0.000 0.000 0.329 186 F C -0.085 175.650 175.800 -0.108 0.000 1.126 186 F CA -1.216 56.674 58.000 -0.183 0.000 0.937 186 F CB 1.700 40.631 39.000 -0.116 0.000 1.146 186 F HN 0.742 nan 8.300 nan 0.000 0.442 187 A N 5.755 128.068 122.820 -0.844 0.000 2.387 187 A HA 0.854 5.174 4.320 0.000 0.000 0.303 187 A C -1.371 175.660 177.584 -0.922 0.000 1.145 187 A CA -0.709 50.852 52.037 -0.792 0.000 0.801 187 A CB 1.255 20.060 19.000 -0.324 0.000 1.342 187 A HN 0.725 nan 8.150 nan 0.000 0.440 188 L N -0.749 120.147 121.223 -0.545 0.000 2.783 188 L HA 0.963 5.303 4.340 0.000 0.000 0.205 188 L C 0.479 177.267 176.870 -0.138 0.000 1.985 188 L CA 0.214 54.875 54.840 -0.299 0.000 2.546 188 L CB 0.031 41.956 42.059 -0.223 0.000 2.829 188 L HN 1.393 nan 8.230 nan 0.000 0.614 189 A N -0.355 122.415 122.820 -0.083 0.000 2.538 189 A HA 0.393 4.713 4.320 0.000 0.000 0.306 189 A C -0.455 177.108 177.584 -0.035 0.000 0.999 189 A CA -0.573 51.436 52.037 -0.046 0.000 0.829 189 A CB 0.474 19.473 19.000 -0.001 0.000 1.143 189 A HN 0.601 nan 8.150 nan 0.000 0.378 190 R N 1.486 121.953 120.500 -0.055 0.000 2.552 190 R HA 0.201 4.541 4.340 0.000 0.000 0.314 190 R C 0.520 176.765 176.300 -0.092 0.000 1.041 190 R CA 0.461 56.528 56.100 -0.055 0.000 1.076 190 R CB 0.354 30.620 30.300 -0.057 0.000 1.290 190 R HN 1.011 nan 8.270 nan 0.000 0.563 191 T N -1.558 112.911 114.554 -0.142 0.000 2.770 191 T HA -0.187 4.163 4.350 0.000 0.000 0.308 191 T C 1.415 175.891 174.700 -0.373 0.000 1.027 191 T CA 0.615 62.508 62.100 -0.346 0.000 1.144 191 T CB 0.436 68.919 68.868 -0.642 0.000 1.087 191 T HN 0.113 nan 8.240 nan 0.000 0.484 192 T N 2.079 116.362 114.554 -0.451 0.000 2.624 192 T HA -0.202 4.148 4.350 0.000 0.000 0.268 192 T C 1.546 176.145 174.700 -0.169 0.000 1.041 192 T CA 2.380 64.323 62.100 -0.262 0.000 1.159 192 T CB -0.732 68.013 68.868 -0.205 0.000 0.863 192 T HN 0.943 nan 8.240 nan 0.000 0.434 193 Y N 1.198 121.507 120.300 0.015 0.000 2.509 193 Y HA 0.465 5.015 4.550 0.000 0.000 0.293 193 Y C 1.425 177.333 175.900 0.014 0.000 1.133 193 Y CA -0.261 57.847 58.100 0.014 0.000 1.283 193 Y CB -0.736 37.734 38.460 0.016 0.000 1.001 193 Y HN 0.335 nan 8.280 nan 0.000 0.555 194 G N -0.636 108.275 108.800 0.184 0.000 2.563 194 G HA2 0.360 4.320 3.960 0.000 0.000 0.068 194 G HA3 0.360 4.320 3.960 0.000 0.000 0.068 194 G C -1.573 173.387 174.900 0.099 0.000 1.001 194 G CA -0.097 45.098 45.100 0.158 0.000 1.188 194 G HN 0.073 nan 8.290 nan 0.000 0.512 195 V N 1.274 121.267 119.914 0.131 0.000 2.888 195 V HA 0.727 4.847 4.120 0.000 0.000 0.309 195 V C -0.948 175.221 176.094 0.126 0.000 1.114 195 V CA -0.705 61.653 62.300 0.096 0.000 0.940 195 V CB 1.967 33.837 31.823 0.078 0.000 1.021 195 V HN 0.645 nan 8.190 nan 0.000 0.426 196 L N 2.448 123.738 121.223 0.111 0.000 2.341 196 L HA 0.837 5.177 4.340 0.000 0.000 0.267 196 L C 0.393 177.351 176.870 0.148 0.000 1.009 196 L CA -0.063 54.852 54.840 0.125 0.000 0.819 196 L CB 2.087 44.219 42.059 0.120 0.000 1.323 196 L HN 0.852 nan 8.230 nan 0.000 0.425 197 G N 1.597 110.509 108.800 0.187 0.000 2.487 197 G HA2 0.569 4.529 3.960 0.000 0.000 0.314 197 G HA3 0.569 4.529 3.960 0.000 0.000 0.314 197 G C -1.246 173.835 174.900 0.302 0.000 1.267 197 G CA -0.215 45.098 45.100 0.355 0.000 0.937 197 G HN 0.266 nan 8.290 nan 0.000 0.481 198 V N 3.031 123.162 119.914 0.362 0.000 2.444 198 V HA 0.461 4.581 4.120 0.000 0.000 0.294 198 V C -0.091 176.184 176.094 0.303 0.000 1.022 198 V CA -0.816 61.598 62.300 0.189 0.000 0.850 198 V CB 1.582 33.419 31.823 0.022 0.000 0.992 198 V HN 0.663 nan 8.190 nan 0.000 0.426 199 K N 3.055 123.546 120.400 0.152 0.000 2.259 199 K HA 0.870 5.190 4.320 0.000 0.000 0.252 199 K C -0.601 175.957 176.600 -0.071 0.000 0.936 199 K CA -0.546 55.799 56.287 0.097 0.000 0.810 199 K CB 2.508 34.933 32.500 -0.125 0.000 1.143 199 K HN 0.773 nan 8.250 nan 0.000 0.427 200 A N 3.125 125.945 122.820 -0.001 0.000 2.356 200 A HA 0.519 4.840 4.320 0.000 0.000 0.310 200 A C -1.566 176.122 177.584 0.174 0.000 1.075 200 A CA -0.565 51.480 52.037 0.013 0.000 0.746 200 A CB 0.579 19.611 19.000 0.053 0.000 1.221 200 A HN 0.784 nan 8.150 nan 0.000 0.443 201 Y N 3.470 123.846 120.300 0.126 0.000 2.447 201 Y HA 0.312 4.862 4.550 0.000 0.000 0.325 201 Y C -0.234 175.731 175.900 0.108 0.000 0.976 201 Y CA -0.899 57.275 58.100 0.123 0.000 1.280 201 Y CB 1.375 39.853 38.460 0.030 0.000 1.104 201 Y HN 0.437 nan 8.280 nan 0.000 0.486 202 I N 5.348 126.100 120.570 0.303 0.000 2.313 202 I HA 0.028 4.198 4.170 0.000 0.000 0.286 202 I C -0.137 176.108 176.117 0.213 0.000 1.091 202 I CA -0.537 60.883 61.300 0.200 0.000 1.216 202 I CB -0.381 37.700 38.000 0.136 0.000 1.434 202 I HN 0.390 nan 8.210 nan 0.000 0.487 203 F N 7.134 127.113 119.950 0.047 0.000 2.429 203 F HA 0.391 4.918 4.527 0.000 0.000 0.348 203 F C -0.007 175.807 175.800 0.023 0.000 1.109 203 F CA 0.135 58.147 58.000 0.019 0.000 1.232 203 F CB 0.831 39.829 39.000 -0.003 0.000 1.157 203 F HN 0.327 nan 8.300 nan 0.000 0.564 204 L N 3.215 124.136 121.223 -0.504 0.000 2.879 204 L HA 0.591 4.931 4.340 0.000 0.000 0.209 204 L C 1.158 177.598 176.870 -0.717 0.000 1.461 204 L CA -0.212 54.318 54.840 -0.516 0.000 2.632 204 L CB -0.691 41.261 42.059 -0.178 0.000 2.474 204 L HN 0.696 nan 8.230 nan 0.000 0.919 205 G N -1.138 107.460 108.800 -0.336 0.000 2.568 205 G HA2 0.505 4.465 3.960 0.000 0.000 0.293 205 G HA3 0.505 4.465 3.960 0.000 0.000 0.293 205 G C -0.780 174.080 174.900 -0.066 0.000 1.347 205 G CA -0.207 44.766 45.100 -0.211 0.000 1.039 205 G HN 0.309 nan 8.290 nan 0.000 0.523 206 E N -1.910 118.293 120.200 0.005 0.000 2.678 206 E HA 0.326 4.676 4.350 0.000 0.000 0.204 206 E C 0.349 176.979 176.600 0.050 0.000 0.743 206 E CA -0.809 55.639 56.400 0.080 0.000 1.082 206 E CB 1.207 30.965 29.700 0.098 0.000 1.721 206 E HN 0.100 nan 8.360 nan 0.000 0.390 207 V N 0.378 120.322 119.914 0.049 0.000 5.331 207 V HA -0.254 3.866 4.120 0.000 0.000 0.159 207 V C 0.348 176.455 176.094 0.022 0.000 0.735 207 V CA 1.822 64.141 62.300 0.032 0.000 0.590 207 V CB -2.851 28.986 31.823 0.024 0.000 0.222 207 V HN 0.476 nan 8.190 nan 0.000 0.363 208 I N 0.000 120.584 120.570 0.024 0.000 2.984 208 I HA 0.000 4.170 4.170 0.000 0.000 0.288 208 I CA 0.000 nan 61.300 nan 0.000 1.566 208 I CB 0.000 nan 38.000 nan 0.000 1.214 208 I HN 0.000 nan 8.210 nan 0.000 0.494