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 1vh0_1_E DATA FIRST_RESID 1 DATA SEQUENCE LKITILAVGK LKEKYWKQAI AEYEKRLGPY TKIDIIEVPD EKAPENMSDK DATA SEQUENCE EIEQVKEKEG QRILAKIKPQ STVITLEIQG KMLSSEGLAQ ELNQRMTQGQ DATA SEQUENCE SDFVFVIGGS NGLHKDVLQR SNYALSFSKM TFPHQMMRVV LIEQVYRAFK DATA SEQUENCE IMRGEAY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.972 176.870 0.169 0.000 1.165 1 L CA 0.000 54.951 54.840 0.185 0.000 0.813 1 L CB 0.000 42.152 42.059 0.156 0.000 0.961 2 K N 1.425 121.947 120.400 0.205 0.000 2.640 2 K HA 0.582 4.902 4.320 0.000 0.000 0.245 2 K C -1.608 175.140 176.600 0.246 0.000 0.962 2 K CA -0.206 56.184 56.287 0.172 0.000 0.896 2 K CB 1.107 33.670 32.500 0.106 0.000 1.147 2 K HN 0.249 nan 8.250 nan 0.000 0.445 3 I N 4.106 124.833 120.570 0.260 0.000 2.330 3 I HA 0.265 4.435 4.170 0.000 0.000 0.286 3 I C -0.402 175.865 176.117 0.251 0.000 1.025 3 I CA -0.550 60.944 61.300 0.323 0.000 1.197 3 I CB 1.847 40.066 38.000 0.366 0.000 1.358 3 I HN 0.498 nan 8.210 nan 0.000 0.467 4 T N 7.310 122.007 114.554 0.239 0.000 2.767 4 T HA 0.551 4.901 4.350 0.000 0.000 0.284 4 T C 0.041 174.870 174.700 0.216 0.000 0.973 4 T CA -0.279 61.930 62.100 0.182 0.000 0.996 4 T CB 1.034 69.980 68.868 0.130 0.000 0.927 4 T HN 0.273 nan 8.240 nan 0.000 0.456 5 I N 4.244 124.919 120.570 0.174 0.000 2.337 5 I HA 0.306 4.476 4.170 0.000 0.000 0.285 5 I C -0.316 175.872 176.117 0.119 0.000 1.041 5 I CA -0.520 60.880 61.300 0.166 0.000 1.199 5 I CB 0.727 38.800 38.000 0.121 0.000 1.370 5 I HN 0.357 nan 8.210 nan 0.000 0.470 6 L N 6.545 127.842 121.223 0.124 0.000 2.261 6 L HA 0.635 4.975 4.340 0.000 0.000 0.289 6 L C 0.279 177.196 176.870 0.077 0.000 1.059 6 L CA -0.207 54.686 54.840 0.088 0.000 0.816 6 L CB 0.918 43.025 42.059 0.081 0.000 1.191 6 L HN 0.666 nan 8.230 nan 0.000 0.431 7 A N 3.998 126.853 122.820 0.059 0.000 2.356 7 A HA 0.681 5.001 4.320 0.000 0.000 0.310 7 A C -0.646 176.954 177.584 0.027 0.000 1.075 7 A CA -0.507 51.559 52.037 0.048 0.000 0.746 7 A CB 1.644 20.675 19.000 0.052 0.000 1.221 7 A HN 0.334 nan 8.150 nan 0.000 0.443 8 V N 2.218 122.138 119.914 0.009 0.000 2.455 8 V HA 0.627 4.747 4.120 0.000 0.000 0.273 8 V C 0.911 176.948 176.094 -0.095 0.000 1.045 8 V CA 1.315 63.598 62.300 -0.029 0.000 0.976 8 V CB 0.204 32.007 31.823 -0.033 0.000 0.993 8 V HN 2.028 nan 8.190 nan 0.000 0.475 9 G N 4.384 113.119 108.800 -0.108 0.000 2.617 9 G HA2 -0.065 3.895 3.960 0.000 0.000 0.686 9 G HA3 -0.065 3.895 3.960 0.000 0.000 0.686 9 G C -1.017 173.833 174.900 -0.083 0.000 1.214 9 G CA -0.597 44.386 45.100 -0.195 0.000 0.796 9 G HN 0.820 nan 8.290 nan 0.000 0.654 10 K N 0.192 120.559 120.400 -0.054 0.000 2.156 10 K HA 0.731 5.051 4.320 0.000 0.000 0.254 10 K C 0.562 177.215 176.600 0.088 0.000 0.950 10 K CA -0.996 55.304 56.287 0.021 0.000 0.849 10 K CB 0.928 33.434 32.500 0.011 0.000 1.100 10 K HN 0.493 nan 8.250 nan 0.000 0.434 11 L N 3.941 125.221 121.223 0.096 0.000 2.397 11 L HA 0.171 4.511 4.340 0.000 0.000 0.271 11 L C 1.159 178.077 176.870 0.081 0.000 1.148 11 L CA 0.156 55.064 54.840 0.113 0.000 0.825 11 L CB 1.165 43.280 42.059 0.094 0.000 1.117 11 L HN 0.831 nan 8.230 nan 0.000 0.456 12 K N 1.916 122.369 120.400 0.088 0.000 2.309 12 K HA 0.104 4.424 4.320 0.000 0.000 0.210 12 K C 0.684 177.278 176.600 -0.009 0.000 1.114 12 K CA 0.518 56.831 56.287 0.043 0.000 0.912 12 K CB 0.326 32.858 32.500 0.052 0.000 1.198 12 K HN 0.669 nan 8.250 nan 0.000 0.471 13 E N 1.797 121.969 120.200 -0.047 0.000 2.413 13 E HA -0.045 4.305 4.350 0.000 0.000 0.263 13 E C 0.266 176.678 176.600 -0.313 0.000 1.015 13 E CA 0.281 56.493 56.400 -0.313 0.000 0.916 13 E CB 0.245 29.460 29.700 -0.810 0.000 0.947 13 E HN 0.313 nan 8.360 nan 0.000 0.440 14 K N 0.144 120.365 120.400 -0.299 0.000 2.288 14 K HA -0.064 4.256 4.320 0.000 0.000 0.201 14 K C 1.882 178.386 176.600 -0.160 0.000 1.048 14 K CA 1.455 57.646 56.287 -0.160 0.000 0.956 14 K CB -0.160 32.294 32.500 -0.077 0.000 0.746 14 K HN 0.836 nan 8.250 nan 0.000 0.461 15 Y N -2.376 117.819 120.300 -0.175 0.000 2.314 15 Y HA -0.052 4.499 4.550 0.001 0.000 0.293 15 Y C 1.577 177.334 175.900 -0.237 0.000 1.129 15 Y CA 0.194 58.127 58.100 -0.278 0.000 1.201 15 Y CB -1.040 37.165 38.460 -0.425 0.000 0.999 15 Y HN 0.034 nan 8.280 nan 0.000 0.541 16 W N 1.584 122.819 121.300 -0.107 0.000 2.379 16 W HA -0.070 4.590 4.660 -0.000 0.000 0.307 16 W C 2.360 178.870 176.519 -0.015 0.000 1.200 16 W CA 0.742 58.078 57.345 -0.016 0.000 1.297 16 W CB -0.130 29.267 29.460 -0.104 0.000 1.140 16 W HN -0.204 nan 8.180 nan 0.000 0.507 17 K N 0.752 121.253 120.400 0.168 0.000 2.059 17 K HA -0.264 4.056 4.320 0.000 0.000 0.212 17 K C 1.761 178.407 176.600 0.075 0.000 1.050 17 K CA 1.941 58.285 56.287 0.095 0.000 0.927 17 K CB -0.695 31.828 32.500 0.039 0.000 0.714 17 K HN 0.397 nan 8.250 nan 0.000 0.447 18 Q N -0.367 119.463 119.800 0.051 0.000 2.119 18 Q HA -0.066 4.274 4.340 0.000 0.000 0.201 18 Q C 2.139 178.159 176.000 0.033 0.000 0.972 18 Q CA 1.286 57.104 55.803 0.025 0.000 0.847 18 Q CB -0.157 28.583 28.738 0.002 0.000 0.903 18 Q HN 0.349 nan 8.270 nan 0.000 0.433 19 A N 0.956 123.833 122.820 0.094 0.000 1.883 19 A HA -0.207 4.113 4.320 0.000 0.000 0.217 19 A C 2.044 179.732 177.584 0.174 0.000 1.186 19 A CA 1.284 53.402 52.037 0.134 0.000 0.624 19 A CB -0.690 18.477 19.000 0.279 0.000 0.822 19 A HN 0.318 nan 8.150 nan 0.000 0.444 20 I N -0.353 120.329 120.570 0.187 0.000 2.179 20 I HA -0.301 3.869 4.170 0.000 0.000 0.242 20 I C 3.022 179.209 176.117 0.116 0.000 1.088 20 I CA 1.024 62.430 61.300 0.175 0.000 1.357 20 I CB -0.417 37.660 38.000 0.129 0.000 1.051 20 I HN 0.376 nan 8.210 nan 0.000 0.409 21 A N 0.118 122.975 122.820 0.062 0.000 1.915 21 A HA -0.333 3.987 4.320 0.000 0.000 0.220 21 A C 2.283 179.846 177.584 -0.035 0.000 1.198 21 A CA 2.343 54.391 52.037 0.018 0.000 0.647 21 A CB -0.785 18.218 19.000 0.005 0.000 0.825 21 A HN 0.547 nan 8.150 nan 0.000 0.456 22 E N -2.370 117.757 120.200 -0.122 0.000 2.418 22 E HA -0.129 4.222 4.350 0.000 0.000 0.197 22 E C 1.189 177.563 176.600 -0.377 0.000 1.026 22 E CA 0.639 56.875 56.400 -0.273 0.000 0.862 22 E CB -0.022 29.432 29.700 -0.411 0.000 0.799 22 E HN 0.792 nan 8.360 nan 0.000 0.518 23 Y N 0.076 120.346 120.300 -0.051 0.000 2.464 23 Y HA 0.117 4.667 4.550 0.000 0.000 0.288 23 Y C 2.132 178.029 175.900 -0.006 0.000 1.133 23 Y CA 0.302 58.355 58.100 -0.078 0.000 1.223 23 Y CB -0.019 38.406 38.460 -0.060 0.000 1.187 23 Y HN -0.002 nan 8.280 nan 0.000 0.539 24 E N 0.575 120.864 120.200 0.148 0.000 2.097 24 E HA -0.222 4.128 4.350 0.000 0.000 0.196 24 E C 1.781 178.433 176.600 0.087 0.000 1.000 24 E CA 1.122 57.590 56.400 0.112 0.000 0.804 24 E CB 0.109 29.860 29.700 0.084 0.000 0.740 24 E HN 0.224 nan 8.360 nan 0.000 0.454 25 K N 0.072 120.502 120.400 0.049 0.000 2.296 25 K HA -0.021 4.299 4.320 0.000 0.000 0.200 25 K C 1.888 178.527 176.600 0.065 0.000 1.048 25 K CA 0.374 56.683 56.287 0.037 0.000 0.966 25 K CB 0.079 32.579 32.500 0.001 0.000 0.754 25 K HN 0.074 nan 8.250 nan 0.000 0.466 26 R N 0.039 120.590 120.500 0.085 0.000 2.297 26 R HA 0.168 4.508 4.340 0.000 0.000 0.197 26 R C 1.729 178.245 176.300 0.360 0.000 0.943 26 R CA 0.124 56.329 56.100 0.175 0.000 1.038 26 R CB 0.290 30.602 30.300 0.020 0.000 0.957 26 R HN 0.073 nan 8.270 nan 0.000 0.484 27 L N -0.632 120.755 121.223 0.273 0.000 2.585 27 L HA 0.146 4.486 4.340 0.000 0.000 0.226 27 L C 1.970 178.944 176.870 0.173 0.000 1.113 27 L CA 0.115 55.106 54.840 0.251 0.000 0.876 27 L CB 0.066 42.245 42.059 0.201 0.000 1.072 27 L HN 0.264 nan 8.230 nan 0.000 0.468 28 G N 1.857 110.739 108.800 0.137 0.000 2.514 28 G HA2 -0.234 3.726 3.960 0.000 0.000 0.217 28 G HA3 -0.234 3.726 3.960 0.000 0.000 0.217 28 G C -0.542 174.369 174.900 0.017 0.000 1.198 28 G CA 0.724 45.864 45.100 0.067 0.000 0.780 28 G HN 0.311 nan 8.290 nan 0.000 0.565 29 P HA -0.104 nan 4.420 nan 0.000 0.215 29 P C 1.169 178.304 177.300 -0.275 0.000 1.157 29 P CA 1.143 64.123 63.100 -0.199 0.000 0.868 29 P CB -0.215 31.252 31.700 -0.388 0.000 0.788 30 Y N -1.396 118.766 120.300 -0.230 0.000 2.475 30 Y HA 0.132 4.682 4.550 0.000 0.000 0.289 30 Y C 0.540 176.210 175.900 -0.383 0.000 1.121 30 Y CA 0.484 58.330 58.100 -0.423 0.000 1.257 30 Y CB -0.132 37.781 38.460 -0.911 0.000 1.026 30 Y HN -0.127 nan 8.280 nan 0.000 0.555 31 T N -1.039 113.474 114.554 -0.068 0.000 2.907 31 T HA 0.417 4.767 4.350 0.000 0.000 0.344 31 T C -0.837 173.895 174.700 0.053 0.000 1.675 31 T CA -1.011 61.092 62.100 0.004 0.000 1.076 31 T CB 1.041 69.938 68.868 0.048 0.000 1.483 31 T HN -0.000 nan 8.240 nan 0.000 0.487 32 K N 0.701 121.145 120.400 0.073 0.000 2.349 32 K HA 0.757 5.077 4.320 0.000 0.000 0.289 32 K C 0.055 176.720 176.600 0.107 0.000 1.064 32 K CA 0.025 56.357 56.287 0.075 0.000 0.947 32 K CB -0.655 31.883 32.500 0.064 0.000 1.007 32 K HN 1.064 nan 8.250 nan 0.000 0.478 33 I N 1.154 121.786 120.570 0.103 0.000 2.377 33 I HA 0.676 4.846 4.170 0.000 0.000 0.293 33 I C -0.566 175.613 176.117 0.103 0.000 0.987 33 I CA -1.002 60.372 61.300 0.122 0.000 1.185 33 I CB 1.447 39.519 38.000 0.121 0.000 1.341 33 I HN 0.815 nan 8.210 nan 0.000 0.455 34 D N 5.000 125.467 120.400 0.110 0.000 2.863 34 D HA 0.592 5.232 4.640 0.000 0.000 0.245 34 D C -1.264 175.091 176.300 0.091 0.000 1.211 34 D CA -0.226 53.827 54.000 0.089 0.000 0.888 34 D CB 1.999 42.847 40.800 0.080 0.000 1.483 34 D HN 0.361 nan 8.370 nan 0.000 0.533 35 I N 4.417 125.033 120.570 0.076 0.000 2.312 35 I HA 0.346 4.516 4.170 0.000 0.000 0.290 35 I C -0.102 176.051 176.117 0.060 0.000 1.008 35 I CA -0.692 60.650 61.300 0.070 0.000 1.226 35 I CB 0.810 38.847 38.000 0.063 0.000 1.371 35 I HN 0.305 nan 8.210 nan 0.000 0.468 36 I N 6.034 126.640 120.570 0.060 0.000 2.420 36 I HA 0.264 4.434 4.170 0.000 0.000 0.282 36 I C 0.392 176.534 176.117 0.042 0.000 1.019 36 I CA -0.548 60.781 61.300 0.048 0.000 1.130 36 I CB 1.034 39.064 38.000 0.050 0.000 1.262 36 I HN 0.506 nan 8.210 nan 0.000 0.454 37 E N 5.130 125.350 120.200 0.034 0.000 2.129 37 E HA 0.280 4.630 4.350 0.000 0.000 0.283 37 E C -0.529 176.080 176.600 0.015 0.000 1.080 37 E CA -0.348 56.068 56.400 0.026 0.000 0.867 37 E CB 1.927 31.643 29.700 0.026 0.000 1.056 37 E HN 0.226 nan 8.360 nan 0.000 0.404 38 V N 6.158 126.078 119.914 0.010 0.000 2.432 38 V HA 0.165 4.285 4.120 0.000 0.000 0.275 38 V C -2.049 174.035 176.094 -0.016 0.000 1.043 38 V CA -2.123 60.178 62.300 0.001 0.000 0.925 38 V CB 1.168 32.994 31.823 0.006 0.000 0.985 38 V HN 0.550 nan 8.190 nan 0.000 0.466 39 P HA 0.055 nan 4.420 nan 0.000 0.266 39 P C -0.699 176.576 177.300 -0.040 0.000 1.195 39 P CA -0.105 62.978 63.100 -0.028 0.000 0.768 39 P CB 0.288 31.976 31.700 -0.020 0.000 0.838 40 D N 2.307 122.672 120.400 -0.058 0.000 2.304 40 D HA 0.022 4.662 4.640 0.000 0.000 0.250 40 D C -0.166 176.106 176.300 -0.047 0.000 1.107 40 D CA -0.311 53.648 54.000 -0.067 0.000 0.885 40 D CB 0.884 41.619 40.800 -0.107 0.000 1.192 40 D HN 0.231 nan 8.370 nan 0.000 0.436 41 E N 2.181 122.357 120.200 -0.040 0.000 1.881 41 E HA 0.011 4.361 4.350 0.000 0.000 0.264 41 E C -0.052 176.531 176.600 -0.029 0.000 1.243 41 E CA 0.000 56.382 56.400 -0.031 0.000 0.965 41 E CB 0.274 29.957 29.700 -0.029 0.000 1.055 41 E HN 0.312 nan 8.360 nan 0.000 0.412 42 K N 1.182 121.565 120.400 -0.028 0.000 2.511 42 K HA 0.207 4.527 4.320 0.000 0.000 0.280 42 K C 0.040 176.630 176.600 -0.016 0.000 1.008 42 K CA 0.332 56.605 56.287 -0.022 0.000 1.050 42 K CB 0.530 33.018 32.500 -0.019 0.000 0.889 42 K HN 0.398 nan 8.250 nan 0.000 0.484 43 A N 3.674 126.486 122.820 -0.013 0.000 2.581 43 A HA 0.564 4.884 4.320 0.000 0.000 0.290 43 A C -2.619 174.962 177.584 -0.004 0.000 1.119 43 A CA -1.277 50.755 52.037 -0.008 0.000 0.670 43 A CB 0.492 19.486 19.000 -0.009 0.000 1.280 43 A HN 0.536 nan 8.150 nan 0.000 0.425 44 P HA 0.274 nan 4.420 nan 0.000 0.272 44 P C 0.325 177.626 177.300 0.002 0.000 1.248 44 P CA -0.053 63.047 63.100 0.001 0.000 0.799 44 P CB 0.458 32.159 31.700 0.001 0.000 0.997 45 E N -0.630 119.573 120.200 0.005 0.000 2.075 45 E HA -0.027 4.324 4.350 0.000 0.000 0.190 45 E C -0.176 176.428 176.600 0.007 0.000 0.969 45 E CA 0.631 57.035 56.400 0.007 0.000 0.815 45 E CB -0.143 29.562 29.700 0.009 0.000 0.776 45 E HN 0.412 nan 8.360 nan 0.000 0.457 46 N N 1.315 120.019 118.700 0.006 0.000 2.558 46 N HA 0.229 4.969 4.740 0.000 0.000 0.233 46 N C -0.681 174.832 175.510 0.005 0.000 1.038 46 N CA 0.382 53.436 53.050 0.006 0.000 0.934 46 N CB 0.675 39.166 38.487 0.006 0.000 1.175 46 N HN 0.050 nan 8.380 nan 0.000 0.512 47 M N -0.167 119.436 119.600 0.005 0.000 2.654 47 M HA 0.398 4.878 4.480 0.000 0.000 0.310 47 M C 0.635 176.938 176.300 0.006 0.000 1.211 47 M CA -0.677 54.626 55.300 0.005 0.000 0.947 47 M CB 1.677 34.280 32.600 0.005 0.000 1.647 47 M HN 0.256 nan 8.290 nan 0.000 0.481 48 S N -0.336 115.367 115.700 0.006 0.000 2.707 48 S HA 0.153 4.623 4.470 0.000 0.000 0.276 48 S C 0.503 175.108 174.600 0.008 0.000 1.179 48 S CA -0.609 57.594 58.200 0.006 0.000 0.992 48 S CB 0.742 63.945 63.200 0.005 0.000 1.030 48 S HN 0.697 nan 8.310 nan 0.000 0.554 49 D N 1.683 122.088 120.400 0.008 0.000 2.116 49 D HA -0.165 4.475 4.640 0.000 0.000 0.193 49 D C 1.984 178.293 176.300 0.015 0.000 0.998 49 D CA 1.650 55.657 54.000 0.011 0.000 0.836 49 D CB -0.248 40.558 40.800 0.009 0.000 0.951 49 D HN 0.716 nan 8.370 nan 0.000 0.449 50 K N 1.205 121.613 120.400 0.013 0.000 2.034 50 K HA -0.234 4.087 4.320 0.000 0.000 0.214 50 K C 1.866 178.475 176.600 0.014 0.000 1.051 50 K CA 1.589 57.884 56.287 0.015 0.000 0.931 50 K CB -0.507 31.998 32.500 0.010 0.000 0.715 50 K HN 0.142 nan 8.250 nan 0.000 0.446 51 E N 0.917 121.122 120.200 0.009 0.000 2.077 51 E HA -0.117 4.233 4.350 0.000 0.000 0.193 51 E C 2.243 178.848 176.600 0.009 0.000 0.989 51 E CA 1.457 57.860 56.400 0.006 0.000 0.800 51 E CB -0.235 29.467 29.700 0.003 0.000 0.746 51 E HN 0.365 nan 8.360 nan 0.000 0.452 52 I N 1.030 121.608 120.570 0.014 0.000 2.151 52 I HA -0.278 3.892 4.170 0.000 0.000 0.243 52 I C 2.411 178.548 176.117 0.034 0.000 1.080 52 I CA 1.229 62.541 61.300 0.019 0.000 1.339 52 I CB -0.213 37.798 38.000 0.019 0.000 1.039 52 I HN 0.067 nan 8.210 nan 0.000 0.409 53 E N 0.702 120.929 120.200 0.045 0.000 2.204 53 E HA -0.193 4.157 4.350 0.000 0.000 0.194 53 E C 2.191 178.822 176.600 0.052 0.000 0.989 53 E CA 1.000 57.453 56.400 0.089 0.000 0.824 53 E CB -0.013 29.750 29.700 0.104 0.000 0.756 53 E HN 0.468 nan 8.360 nan 0.000 0.477 54 Q N -0.497 119.311 119.800 0.012 0.000 2.079 54 Q HA -0.108 4.232 4.340 0.000 0.000 0.200 54 Q C 2.224 178.203 176.000 -0.036 0.000 0.974 54 Q CA 1.511 57.300 55.803 -0.024 0.000 0.840 54 Q CB -0.069 28.658 28.738 -0.018 0.000 0.898 54 Q HN 0.224 nan 8.270 nan 0.000 0.430 55 V N 1.675 121.581 119.914 -0.014 0.000 2.295 55 V HA -0.270 3.850 4.120 0.000 0.000 0.246 55 V C 2.132 178.215 176.094 -0.017 0.000 1.049 55 V CA 1.942 64.232 62.300 -0.017 0.000 1.024 55 V CB -0.490 31.329 31.823 -0.007 0.000 0.648 55 V HN 0.294 nan 8.190 nan 0.000 0.447 56 K N -0.024 120.385 120.400 0.015 0.000 2.057 56 K HA -0.249 4.071 4.320 0.000 0.000 0.207 56 K C 2.230 178.806 176.600 -0.041 0.000 1.049 56 K CA 1.873 58.191 56.287 0.052 0.000 0.931 56 K CB -0.236 32.356 32.500 0.153 0.000 0.714 56 K HN 0.586 nan 8.250 nan 0.000 0.440 57 E N 1.418 121.497 120.200 -0.202 0.000 2.070 57 E HA -0.242 4.108 4.350 0.000 0.000 0.197 57 E C 1.804 178.232 176.600 -0.287 0.000 1.004 57 E CA 1.563 57.623 56.400 -0.568 0.000 0.805 57 E CB 0.149 29.543 29.700 -0.511 0.000 0.744 57 E HN 0.138 nan 8.360 nan 0.000 0.451 58 K N -0.141 120.170 120.400 -0.149 0.000 2.155 58 K HA -0.107 4.213 4.320 0.000 0.000 0.203 58 K C 2.111 178.671 176.600 -0.065 0.000 1.052 58 K CA 1.306 57.537 56.287 -0.094 0.000 0.948 58 K CB 0.069 32.530 32.500 -0.064 0.000 0.728 58 K HN 0.227 nan 8.250 nan 0.000 0.448 59 E N -0.406 119.764 120.200 -0.051 0.000 2.072 59 E HA -0.117 4.233 4.350 0.000 0.000 0.191 59 E C 2.064 178.655 176.600 -0.014 0.000 0.985 59 E CA 0.974 57.358 56.400 -0.026 0.000 0.801 59 E CB -0.087 29.604 29.700 -0.014 0.000 0.750 59 E HN 0.383 nan 8.360 nan 0.000 0.452 60 G N 1.301 110.091 108.800 -0.018 0.000 2.432 60 G HA2 -0.293 3.667 3.960 0.000 0.000 0.219 60 G HA3 -0.293 3.667 3.960 0.000 0.000 0.219 60 G C 1.421 176.316 174.900 -0.007 0.000 1.135 60 G CA 0.506 45.616 45.100 0.017 0.000 0.767 60 G HN 0.195 nan 8.290 nan 0.000 0.550 61 Q N -0.093 119.677 119.800 -0.049 0.000 2.119 61 Q HA -0.005 4.335 4.340 0.000 0.000 0.201 61 Q C 2.743 178.734 176.000 -0.015 0.000 0.972 61 Q CA 0.818 56.600 55.803 -0.035 0.000 0.847 61 Q CB -0.121 28.586 28.738 -0.052 0.000 0.903 61 Q HN 0.428 nan 8.270 nan 0.000 0.433 62 R N 0.213 120.704 120.500 -0.016 0.000 2.115 62 R HA 0.002 4.342 4.340 0.000 0.000 0.226 62 R C 2.153 178.456 176.300 0.005 0.000 1.100 62 R CA 0.828 56.924 56.100 -0.006 0.000 0.980 62 R CB -0.131 30.163 30.300 -0.009 0.000 0.875 62 R HN 0.261 nan 8.270 nan 0.000 0.445 63 I N 0.873 121.449 120.570 0.011 0.000 2.193 63 I HA -0.243 3.927 4.170 0.000 0.000 0.240 63 I C 2.210 178.342 176.117 0.025 0.000 1.084 63 I CA 1.195 62.509 61.300 0.023 0.000 1.365 63 I CB -0.166 37.854 38.000 0.032 0.000 1.064 63 I HN 0.129 nan 8.210 nan 0.000 0.410 64 L N 0.580 121.817 121.223 0.023 0.000 2.191 64 L HA -0.176 4.164 4.340 0.000 0.000 0.212 64 L C 2.433 179.312 176.870 0.016 0.000 1.103 64 L CA 1.037 55.890 54.840 0.023 0.000 0.769 64 L CB -0.468 41.606 42.059 0.025 0.000 0.908 64 L HN 0.250 nan 8.230 nan 0.000 0.438 65 A N -1.222 121.605 122.820 0.012 0.000 2.251 65 A HA -0.010 4.310 4.320 0.000 0.000 0.209 65 A C 1.748 179.339 177.584 0.012 0.000 1.187 65 A CA 0.452 52.494 52.037 0.009 0.000 0.823 65 A CB -0.032 18.970 19.000 0.004 0.000 0.846 65 A HN 0.141 nan 8.150 nan 0.000 0.486 66 K N -0.251 120.159 120.400 0.016 0.000 2.358 66 K HA 0.329 4.650 4.320 0.000 0.000 0.197 66 K C -0.276 176.337 176.600 0.021 0.000 1.025 66 K CA 0.171 56.470 56.287 0.020 0.000 1.104 66 K CB 0.385 32.901 32.500 0.025 0.000 0.855 66 K HN 0.478 nan 8.250 nan 0.000 0.531 67 I N 2.258 122.839 120.570 0.019 0.000 2.307 67 I HA 0.125 4.295 4.170 0.000 0.000 0.289 67 I C 0.195 176.317 176.117 0.008 0.000 1.021 67 I CA -0.836 60.473 61.300 0.016 0.000 1.224 67 I CB 0.856 38.867 38.000 0.018 0.000 1.376 67 I HN -0.314 nan 8.210 nan 0.000 0.470 68 K N 8.701 129.103 120.400 0.004 0.000 2.319 68 K HA 0.182 4.502 4.320 0.000 0.000 0.265 68 K C -1.396 175.198 176.600 -0.009 0.000 1.000 68 K CA -1.430 54.855 56.287 -0.003 0.000 0.943 68 K CB 0.418 32.913 32.500 -0.008 0.000 0.950 68 K HN 0.270 nan 8.250 nan 0.000 0.485 69 P HA -0.120 nan 4.420 nan 0.000 0.237 69 P C 0.068 177.355 177.300 -0.023 0.000 1.178 69 P CA 0.966 64.058 63.100 -0.013 0.000 0.766 69 P CB 0.352 32.047 31.700 -0.010 0.000 0.876 70 Q N -1.466 118.315 119.800 -0.031 0.000 2.281 70 Q HA 0.163 4.504 4.340 0.000 0.000 0.215 70 Q C 0.260 176.216 176.000 -0.074 0.000 0.867 70 Q CA 0.018 55.793 55.803 -0.047 0.000 0.940 70 Q CB -0.036 28.675 28.738 -0.044 0.000 1.111 70 Q HN -0.047 nan 8.270 nan 0.000 0.513 71 S N 1.920 117.580 115.700 -0.067 0.000 2.564 71 S HA 0.167 4.637 4.470 0.000 0.000 0.278 71 S C -0.214 174.319 174.600 -0.112 0.000 1.333 71 S CA -0.142 58.001 58.200 -0.096 0.000 1.048 71 S CB 1.310 64.481 63.200 -0.049 0.000 0.900 71 S HN 0.191 nan 8.310 nan 0.000 0.505 72 T N 3.593 118.032 114.554 -0.193 0.000 2.743 72 T HA 0.208 4.559 4.350 0.000 0.000 0.290 72 T C -0.024 174.627 174.700 -0.081 0.000 0.908 72 T CA -0.236 61.775 62.100 -0.149 0.000 1.092 72 T CB -0.112 68.609 68.868 -0.245 0.000 0.882 72 T HN 0.322 nan 8.240 nan 0.000 0.531 73 V N 6.744 126.636 119.914 -0.037 0.000 2.432 73 V HA 0.352 4.472 4.120 0.000 0.000 0.271 73 V C 0.348 176.439 176.094 -0.005 0.000 1.046 73 V CA -0.455 61.834 62.300 -0.017 0.000 0.945 73 V CB 0.708 32.536 31.823 0.009 0.000 0.992 73 V HN 0.751 nan 8.190 nan 0.000 0.471 74 I N 5.133 125.664 120.570 -0.064 0.000 2.390 74 I HA 0.287 4.457 4.170 0.000 0.000 0.283 74 I C 0.468 176.661 176.117 0.127 0.000 1.016 74 I CA -0.283 61.012 61.300 -0.009 0.000 1.151 74 I CB 1.705 39.507 38.000 -0.331 0.000 1.293 74 I HN 0.660 nan 8.210 nan 0.000 0.458 75 T N 4.000 118.642 114.554 0.147 0.000 2.817 75 T HA 0.492 4.842 4.350 0.000 0.000 0.293 75 T C -0.274 174.539 174.700 0.188 0.000 0.964 75 T CA -0.731 61.457 62.100 0.146 0.000 1.085 75 T CB 1.413 70.334 68.868 0.087 0.000 0.921 75 T HN 0.147 nan 8.240 nan 0.000 0.502 76 L N 3.347 124.685 121.223 0.191 0.000 2.325 76 L HA 0.368 4.708 4.340 0.000 0.000 0.284 76 L C 0.452 177.392 176.870 0.116 0.000 1.089 76 L CA 0.627 55.585 54.840 0.196 0.000 0.836 76 L CB -0.100 42.053 42.059 0.155 0.000 1.184 76 L HN 0.755 nan 8.230 nan 0.000 0.444 77 E N 3.126 123.389 120.200 0.105 0.000 2.293 77 E HA 0.318 4.668 4.350 0.000 0.000 0.270 77 E C 0.699 177.314 176.600 0.025 0.000 0.879 77 E CA -0.663 55.764 56.400 0.045 0.000 0.756 77 E CB 2.197 31.911 29.700 0.024 0.000 1.208 77 E HN 0.405 nan 8.360 nan 0.000 0.428 78 I N 1.231 121.796 120.570 -0.009 0.000 2.286 78 I HA -0.272 3.898 4.170 0.000 0.000 0.248 78 I C 1.756 177.857 176.117 -0.028 0.000 1.115 78 I CA 1.492 62.772 61.300 -0.034 0.000 1.392 78 I CB 0.002 37.968 38.000 -0.058 0.000 1.065 78 I HN 0.539 nan 8.210 nan 0.000 0.418 79 Q N 0.523 120.307 119.800 -0.025 0.000 2.444 79 Q HA 0.092 4.432 4.340 0.000 0.000 0.206 79 Q C 1.106 177.083 176.000 -0.039 0.000 0.948 79 Q CA -0.053 55.731 55.803 -0.032 0.000 0.946 79 Q CB 0.189 28.907 28.738 -0.033 0.000 1.027 79 Q HN 0.519 nan 8.270 nan 0.000 0.513 80 G N 0.923 109.705 108.800 -0.031 0.000 2.525 80 G HA2 0.093 4.053 3.960 0.000 0.000 0.276 80 G HA3 0.093 4.053 3.960 0.000 0.000 0.276 80 G C -0.515 174.348 174.900 -0.061 0.000 1.388 80 G CA -0.593 44.475 45.100 -0.054 0.000 1.050 80 G HN 0.048 nan 8.290 nan 0.000 0.520 81 K N -0.448 119.896 120.400 -0.093 0.000 2.298 81 K HA 0.263 4.583 4.320 0.000 0.000 0.280 81 K C 0.238 176.834 176.600 -0.006 0.000 1.032 81 K CA 0.273 56.527 56.287 -0.055 0.000 0.958 81 K CB 0.423 32.890 32.500 -0.054 0.000 0.978 81 K HN 0.221 nan 8.250 nan 0.000 0.472 82 M N 6.462 126.049 119.600 -0.022 0.000 2.589 82 M HA 0.195 4.676 4.480 0.000 0.000 0.340 82 M C -0.857 175.415 176.300 -0.047 0.000 1.308 82 M CA -0.364 54.911 55.300 -0.042 0.000 1.332 82 M CB 0.223 32.800 32.600 -0.039 0.000 1.219 82 M HN 0.421 nan 8.290 nan 0.000 0.467 83 L N 1.438 122.623 121.223 -0.065 0.000 2.399 83 L HA 0.389 4.730 4.340 0.000 0.000 0.266 83 L C 0.930 177.729 176.870 -0.118 0.000 1.114 83 L CA -0.433 54.364 54.840 -0.071 0.000 0.804 83 L CB 1.403 43.419 42.059 -0.071 0.000 1.146 83 L HN 0.601 nan 8.230 nan 0.000 0.451 84 S N 0.269 115.916 115.700 -0.088 0.000 2.669 84 S HA 0.190 4.660 4.470 0.000 0.000 0.270 84 S C 1.058 175.594 174.600 -0.106 0.000 1.225 84 S CA -0.599 57.549 58.200 -0.087 0.000 0.991 84 S CB 1.533 64.699 63.200 -0.058 0.000 0.987 84 S HN 0.583 nan 8.310 nan 0.000 0.552 85 S N 1.189 116.832 115.700 -0.095 0.000 2.374 85 S HA -0.174 4.297 4.470 0.000 0.000 0.227 85 S C 1.738 176.287 174.600 -0.085 0.000 1.037 85 S CA 2.037 60.184 58.200 -0.089 0.000 1.024 85 S CB -0.708 62.458 63.200 -0.056 0.000 0.861 85 S HN 0.844 nan 8.310 nan 0.000 0.456 86 E N 0.877 121.036 120.200 -0.068 0.000 2.106 86 E HA 0.014 4.364 4.350 0.000 0.000 0.192 86 E C 2.320 178.876 176.600 -0.075 0.000 0.984 86 E CA 0.928 57.290 56.400 -0.063 0.000 0.806 86 E CB -0.718 28.956 29.700 -0.044 0.000 0.750 86 E HN 0.516 nan 8.360 nan 0.000 0.458 87 G N 0.999 109.755 108.800 -0.073 0.000 2.422 87 G HA2 -0.246 3.714 3.960 0.000 0.000 0.218 87 G HA3 -0.246 3.714 3.960 0.000 0.000 0.218 87 G C 1.513 176.350 174.900 -0.105 0.000 1.146 87 G CA 0.698 45.755 45.100 -0.072 0.000 0.769 87 G HN 0.177 nan 8.290 nan 0.000 0.547 88 L N 1.350 122.494 121.223 -0.131 0.000 2.027 88 L HA 0.180 4.520 4.340 0.000 0.000 0.206 88 L C 3.112 179.865 176.870 -0.195 0.000 1.074 88 L CA 2.055 56.794 54.840 -0.167 0.000 0.745 88 L CB -0.851 41.105 42.059 -0.172 0.000 0.898 88 L HN 0.242 nan 8.230 nan 0.000 0.433 89 A N -0.824 121.890 122.820 -0.176 0.000 1.859 89 A HA -0.362 3.959 4.320 0.000 0.000 0.217 89 A C 2.319 179.801 177.584 -0.171 0.000 1.198 89 A CA 2.256 54.175 52.037 -0.196 0.000 0.629 89 A CB -0.969 17.948 19.000 -0.139 0.000 0.830 89 A HN 0.671 nan 8.150 nan 0.000 0.446 90 Q N -0.898 118.828 119.800 -0.123 0.000 2.045 90 Q HA -0.306 4.035 4.340 0.000 0.000 0.206 90 Q C 2.063 177.996 176.000 -0.111 0.000 0.991 90 Q CA 2.319 58.065 55.803 -0.094 0.000 0.851 90 Q CB -0.255 28.444 28.738 -0.066 0.000 0.911 90 Q HN 0.608 nan 8.270 nan 0.000 0.418 91 E N 0.344 120.457 120.200 -0.144 0.000 2.085 91 E HA -0.177 4.173 4.350 0.000 0.000 0.194 91 E C 1.936 178.409 176.600 -0.211 0.000 0.994 91 E CA 1.517 57.803 56.400 -0.191 0.000 0.801 91 E CB -0.365 29.155 29.700 -0.301 0.000 0.743 91 E HN 0.507 nan 8.360 nan 0.000 0.453 92 L N -0.038 121.026 121.223 -0.265 0.000 2.044 92 L HA -0.115 4.225 4.340 0.000 0.000 0.205 92 L C 2.415 179.159 176.870 -0.211 0.000 1.075 92 L CA 1.447 56.074 54.840 -0.355 0.000 0.747 92 L CB -0.525 41.215 42.059 -0.531 0.000 0.903 92 L HN 0.232 nan 8.230 nan 0.000 0.435 93 N N -0.584 118.018 118.700 -0.164 0.000 2.104 93 N HA -0.247 4.494 4.740 0.000 0.000 0.190 93 N C 2.001 177.502 175.510 -0.015 0.000 1.024 93 N CA 1.223 54.230 53.050 -0.071 0.000 0.853 93 N CB 0.071 38.517 38.487 -0.069 0.000 1.008 93 N HN 0.182 nan 8.380 nan 0.000 0.424 94 Q N 0.252 120.036 119.800 -0.027 0.000 2.061 94 Q HA -0.115 4.225 4.340 0.000 0.000 0.204 94 Q C 2.092 178.113 176.000 0.035 0.000 0.984 94 Q CA 1.445 57.248 55.803 -0.000 0.000 0.846 94 Q CB -0.107 28.624 28.738 -0.012 0.000 0.902 94 Q HN 0.459 nan 8.270 nan 0.000 0.421 95 R N -0.604 119.933 120.500 0.060 0.000 2.092 95 R HA -0.056 4.284 4.340 0.000 0.000 0.231 95 R C 2.426 178.846 176.300 0.201 0.000 1.119 95 R CA 1.144 57.331 56.100 0.144 0.000 0.970 95 R CB -0.118 30.339 30.300 0.262 0.000 0.864 95 R HN 0.247 nan 8.270 nan 0.000 0.440 96 M N -0.001 119.740 119.600 0.234 0.000 2.065 96 M HA -0.139 4.342 4.480 0.000 0.000 0.259 96 M C 2.185 178.560 176.300 0.124 0.000 1.071 96 M CA 1.873 57.316 55.300 0.239 0.000 1.109 96 M CB -1.420 31.288 32.600 0.180 0.000 1.313 96 M HN 0.068 nan 8.290 nan 0.000 0.408 97 T N 2.036 116.642 114.554 0.087 0.000 2.653 97 T HA -0.226 4.124 4.350 0.000 0.000 0.267 97 T C 1.183 175.910 174.700 0.045 0.000 1.037 97 T CA 1.814 63.948 62.100 0.056 0.000 1.159 97 T CB -0.475 68.416 68.868 0.038 0.000 0.859 97 T HN 0.623 nan 8.240 nan 0.000 0.449 98 Q N 0.571 120.396 119.800 0.042 0.000 2.526 98 Q HA 0.536 4.877 4.340 0.000 0.000 0.353 98 Q C 1.036 177.044 176.000 0.013 0.000 0.977 98 Q CA 0.036 55.854 55.803 0.025 0.000 1.027 98 Q CB 0.259 29.008 28.738 0.019 0.000 1.272 98 Q HN 0.396 nan 8.270 nan 0.000 0.420 99 G N 0.783 109.592 108.800 0.015 0.000 2.179 99 G HA2 -0.326 3.634 3.960 0.000 0.000 0.260 99 G HA3 -0.326 3.634 3.960 0.000 0.000 0.260 99 G C -0.057 174.816 174.900 -0.045 0.000 0.977 99 G CA -0.076 45.020 45.100 -0.007 0.000 0.641 99 G HN 0.489 nan 8.290 nan 0.000 0.533 100 Q N -0.075 119.691 119.800 -0.056 0.000 2.288 100 Q HA 0.670 5.010 4.340 0.000 0.000 0.258 100 Q C 1.256 177.085 176.000 -0.285 0.000 0.957 100 Q CA 0.553 56.219 55.803 -0.229 0.000 0.919 100 Q CB 1.264 29.840 28.738 -0.270 0.000 1.185 100 Q HN 0.571 nan 8.270 nan 0.000 0.408 101 S N 2.410 117.902 115.700 -0.347 0.000 2.741 101 S HA 0.001 4.471 4.470 0.000 0.000 0.245 101 S C 0.462 174.934 174.600 -0.213 0.000 1.083 101 S CA -0.083 58.019 58.200 -0.163 0.000 0.873 101 S CB 0.540 63.704 63.200 -0.060 0.000 0.814 101 S HN 0.641 nan 8.310 nan 0.000 0.476 102 D N 1.058 121.258 120.400 -0.332 0.000 2.456 102 D HA 0.403 5.043 4.640 0.000 0.000 0.219 102 D C -1.537 174.552 176.300 -0.352 0.000 1.126 102 D CA -0.300 53.574 54.000 -0.210 0.000 0.890 102 D CB -0.079 40.644 40.800 -0.129 0.000 1.025 102 D HN 0.186 nan 8.370 nan 0.000 0.511 103 F N 2.301 122.252 119.950 0.001 0.000 2.427 103 F HA 0.287 4.814 4.527 0.000 0.000 0.346 103 F C 0.393 176.164 175.800 -0.049 0.000 1.120 103 F CA -0.889 57.060 58.000 -0.085 0.000 1.033 103 F CB 1.925 40.856 39.000 -0.114 0.000 1.126 103 F HN -0.030 nan 8.300 nan 0.000 0.462 104 V N 5.010 124.954 119.914 0.051 0.000 2.326 104 V HA 0.284 4.404 4.120 0.000 0.000 0.281 104 V C -0.520 175.615 176.094 0.068 0.000 1.015 104 V CA -0.840 61.515 62.300 0.091 0.000 0.823 104 V CB 0.538 32.398 31.823 0.060 0.000 1.009 104 V HN 0.473 nan 8.190 nan 0.000 0.436 105 F N 3.756 123.785 119.950 0.131 0.000 2.424 105 F HA 0.441 4.968 4.527 0.000 0.000 0.356 105 F C 0.379 176.232 175.800 0.088 0.000 1.110 105 F CA -0.320 57.750 58.000 0.116 0.000 1.161 105 F CB 1.494 40.560 39.000 0.111 0.000 1.115 105 F HN 0.177 nan 8.300 nan 0.000 0.507 106 V N 5.960 126.021 119.914 0.245 0.000 2.370 106 V HA 0.335 4.455 4.120 0.000 0.000 0.279 106 V C 0.102 176.277 176.094 0.135 0.000 1.029 106 V CA -0.665 61.729 62.300 0.156 0.000 0.870 106 V CB 1.345 33.234 31.823 0.110 0.000 0.984 106 V HN 0.485 nan 8.190 nan 0.000 0.451 107 I N 4.739 125.366 120.570 0.096 0.000 2.328 107 I HA 0.474 4.644 4.170 0.000 0.000 0.287 107 I C 1.094 177.240 176.117 0.048 0.000 1.012 107 I CA -0.174 61.163 61.300 0.062 0.000 1.195 107 I CB 1.361 39.382 38.000 0.036 0.000 1.350 107 I HN 0.698 nan 8.210 nan 0.000 0.464 108 G N 3.972 112.797 108.800 0.042 0.000 2.611 108 G HA2 0.463 4.423 3.960 0.000 0.000 0.273 108 G HA3 0.463 4.423 3.960 0.000 0.000 0.273 108 G C 0.391 175.300 174.900 0.015 0.000 1.305 108 G CA -0.163 44.955 45.100 0.030 0.000 1.010 108 G HN 0.681 nan 8.290 nan 0.000 0.509 109 G N -1.552 107.248 108.800 -0.000 0.000 2.510 109 G HA2 0.375 4.335 3.960 0.000 0.000 0.280 109 G HA3 0.375 4.335 3.960 0.000 0.000 0.280 109 G C 1.393 176.287 174.900 -0.010 0.000 1.386 109 G CA 0.712 45.796 45.100 -0.027 0.000 1.047 109 G HN 1.027 nan 8.290 nan 0.000 0.527 110 S N -0.834 114.855 115.700 -0.019 0.000 2.453 110 S HA -0.069 4.401 4.470 0.000 0.000 0.231 110 S C 1.431 176.034 174.600 0.005 0.000 1.005 110 S CA 0.706 58.907 58.200 0.002 0.000 0.949 110 S CB -0.062 63.140 63.200 0.004 0.000 0.774 110 S HN 0.501 nan 8.310 nan 0.000 0.510 111 N N 1.878 120.580 118.700 0.003 0.000 2.398 111 N HA 0.259 5.000 4.740 0.000 0.000 0.188 111 N C 1.075 176.594 175.510 0.014 0.000 1.122 111 N CA 0.761 53.817 53.050 0.009 0.000 0.866 111 N CB 0.423 38.917 38.487 0.012 0.000 0.970 111 N HN 0.634 nan 8.380 nan 0.000 0.462 112 G N 0.965 109.773 108.800 0.014 0.000 2.660 112 G HA2 -0.235 3.725 3.960 0.000 0.000 0.215 112 G HA3 -0.235 3.725 3.960 0.000 0.000 0.215 112 G C -0.793 174.126 174.900 0.032 0.000 1.345 112 G CA -0.758 44.353 45.100 0.018 0.000 0.877 112 G HN 0.141 nan 8.290 nan 0.000 0.549 113 L N 1.077 122.320 121.223 0.034 0.000 2.292 113 L HA 0.410 4.750 4.340 0.000 0.000 0.284 113 L C 1.303 178.211 176.870 0.063 0.000 1.065 113 L CA -0.950 53.922 54.840 0.053 0.000 0.806 113 L CB 1.426 43.511 42.059 0.043 0.000 1.175 113 L HN 0.748 nan 8.230 nan 0.000 0.431 114 H N 2.375 121.446 119.070 0.001 0.000 2.757 114 H HA -0.002 4.554 4.556 0.001 0.000 0.370 114 H C 0.615 175.942 175.328 -0.000 0.000 1.172 114 H CA -0.055 55.992 56.048 -0.000 0.000 1.426 114 H CB 1.219 30.981 29.762 -0.001 0.000 1.438 114 H HN 0.544 nan 8.280 nan 0.000 0.612 115 K N 1.605 121.588 120.400 -0.696 0.000 2.077 115 K HA -0.186 4.134 4.320 0.000 0.000 0.213 115 K C 1.495 177.987 176.600 -0.181 0.000 1.051 115 K CA 2.204 58.237 56.287 -0.425 0.000 0.929 115 K CB -0.172 32.035 32.500 -0.489 0.000 0.715 115 K HN 0.610 nan 8.250 nan 0.000 0.451 116 D N -0.647 119.731 120.400 -0.037 0.000 2.218 116 D HA -0.111 4.529 4.640 0.000 0.000 0.204 116 D C 1.724 178.067 176.300 0.072 0.000 0.976 116 D CA 0.853 54.916 54.000 0.104 0.000 0.853 116 D CB -0.051 40.884 40.800 0.225 0.000 0.939 116 D HN 0.012 nan 8.370 nan 0.000 0.481 117 V N 0.688 120.650 119.914 0.079 0.000 2.446 117 V HA -0.123 3.998 4.120 0.000 0.000 0.244 117 V C 2.576 178.688 176.094 0.029 0.000 1.039 117 V CA 0.734 63.069 62.300 0.058 0.000 1.045 117 V CB -0.391 31.474 31.823 0.069 0.000 0.681 117 V HN 0.169 nan 8.190 nan 0.000 0.459 118 L N -0.386 120.842 121.223 0.008 0.000 2.042 118 L HA -0.285 4.055 4.340 0.000 0.000 0.210 118 L C 2.667 179.531 176.870 -0.009 0.000 1.076 118 L CA 1.820 56.656 54.840 -0.007 0.000 0.749 118 L CB -0.779 41.261 42.059 -0.031 0.000 0.893 118 L HN 0.356 nan 8.230 nan 0.000 0.432 119 Q N -0.194 119.599 119.800 -0.012 0.000 2.112 119 Q HA -0.277 4.063 4.340 0.000 0.000 0.206 119 Q C 2.319 178.319 176.000 0.001 0.000 0.987 119 Q CA 1.810 57.608 55.803 -0.009 0.000 0.858 119 Q CB -0.090 28.645 28.738 -0.005 0.000 0.905 119 Q HN 0.193 nan 8.270 nan 0.000 0.420 120 R N 0.622 121.128 120.500 0.010 0.000 2.235 120 R HA 0.040 4.381 4.340 0.000 0.000 0.213 120 R C 0.371 176.678 176.300 0.012 0.000 1.059 120 R CA 0.303 56.410 56.100 0.012 0.000 0.997 120 R CB -0.223 30.088 30.300 0.019 0.000 0.884 120 R HN -0.011 nan 8.270 nan 0.000 0.462 121 S N -0.445 115.264 115.700 0.015 0.000 2.562 121 S HA 0.056 4.526 4.470 0.000 0.000 0.281 121 S C 0.428 175.042 174.600 0.023 0.000 1.333 121 S CA -0.331 57.883 58.200 0.023 0.000 1.052 121 S CB 0.569 63.783 63.200 0.024 0.000 0.884 121 S HN 0.524 nan 8.310 nan 0.000 0.506 122 N N 2.066 120.791 118.700 0.042 0.000 2.405 122 N HA 0.166 4.906 4.740 0.000 0.000 0.175 122 N C -0.977 174.610 175.510 0.129 0.000 1.051 122 N CA 0.261 53.347 53.050 0.060 0.000 0.899 122 N CB 0.259 38.778 38.487 0.052 0.000 1.000 122 N HN 0.665 nan 8.380 nan 0.000 0.451 123 Y N 0.404 120.697 120.300 -0.013 0.000 2.313 123 Y HA 0.473 5.023 4.550 0.000 0.000 0.320 123 Y C -1.563 174.343 175.900 0.010 0.000 1.171 123 Y CA -1.304 56.793 58.100 -0.005 0.000 1.093 123 Y CB 0.888 39.341 38.460 -0.011 0.000 1.224 123 Y HN -0.123 nan 8.280 nan 0.000 0.421 124 A N 5.562 128.228 122.820 -0.256 0.000 2.362 124 A HA 0.589 4.909 4.320 0.000 0.000 0.276 124 A C -1.627 175.932 177.584 -0.043 0.000 1.153 124 A CA -0.297 51.682 52.037 -0.097 0.000 0.813 124 A CB 0.458 19.378 19.000 -0.133 0.000 1.081 124 A HN 0.666 nan 8.150 nan 0.000 0.507 125 L N 2.747 124.081 121.223 0.186 0.000 2.381 125 L HA 0.685 5.025 4.340 0.000 0.000 0.274 125 L C -0.142 176.842 176.870 0.191 0.000 0.988 125 L CA 0.069 55.066 54.840 0.261 0.000 0.824 125 L CB 2.072 44.376 42.059 0.409 0.000 1.263 125 L HN 0.544 nan 8.230 nan 0.000 0.410 126 S N 3.668 119.426 115.700 0.096 0.000 2.449 126 S HA 0.501 4.971 4.470 0.000 0.000 0.310 126 S C 0.438 175.048 174.600 0.017 0.000 1.096 126 S CA -0.389 57.860 58.200 0.083 0.000 1.095 126 S CB 0.488 63.695 63.200 0.013 0.000 1.007 126 S HN 0.583 nan 8.310 nan 0.000 0.474 127 F N 2.888 122.819 119.950 -0.031 0.000 2.698 127 F HA 0.358 4.885 4.527 0.000 0.000 0.295 127 F C 1.388 177.158 175.800 -0.050 0.000 1.124 127 F CA 0.223 58.216 58.000 -0.010 0.000 1.426 127 F CB 0.696 39.717 39.000 0.034 0.000 1.120 127 F HN 0.558 nan 8.300 nan 0.000 0.583 128 S N -1.420 114.283 115.700 0.005 0.000 2.633 128 S HA 0.210 4.680 4.470 0.000 0.000 0.271 128 S C -0.028 174.499 174.600 -0.121 0.000 1.112 128 S CA -0.765 57.389 58.200 -0.076 0.000 0.828 128 S CB 1.023 64.060 63.200 -0.271 0.000 1.086 128 S HN 0.035 nan 8.310 nan 0.000 0.461 129 K N 0.736 121.089 120.400 -0.078 0.000 2.365 129 K HA 0.242 4.562 4.320 0.000 0.000 0.197 129 K C 0.438 176.983 176.600 -0.091 0.000 1.042 129 K CA 0.554 56.800 56.287 -0.069 0.000 0.987 129 K CB 0.001 32.483 32.500 -0.030 0.000 0.779 129 K HN 0.506 nan 8.250 nan 0.000 0.484 130 M N 0.588 120.114 119.600 -0.124 0.000 2.288 130 M HA 0.087 4.567 4.480 0.000 0.000 0.334 130 M C -0.148 175.988 176.300 -0.274 0.000 1.150 130 M CA -0.019 55.220 55.300 -0.102 0.000 1.118 130 M CB 1.656 34.285 32.600 0.047 0.000 1.501 130 M HN -0.171 nan 8.290 nan 0.000 0.462 131 T N 2.891 117.373 114.554 -0.120 0.000 2.780 131 T HA 0.460 4.810 4.350 0.000 0.000 0.294 131 T C -0.597 174.125 174.700 0.036 0.000 0.949 131 T CA -0.180 61.847 62.100 -0.122 0.000 1.074 131 T CB -0.035 68.819 68.868 -0.024 0.000 0.910 131 T HN 0.297 nan 8.240 nan 0.000 0.501 132 F N 3.591 123.526 119.950 -0.024 0.000 2.425 132 F HA 0.428 4.955 4.527 0.000 0.000 0.331 132 F C -1.583 174.166 175.800 -0.085 0.000 1.085 132 F CA -2.875 55.090 58.000 -0.059 0.000 1.028 132 F CB 0.936 39.879 39.000 -0.095 0.000 1.177 132 F HN 0.335 nan 8.300 nan 0.000 0.487 133 P HA -0.012 nan 4.420 nan 0.000 0.272 133 P C 0.574 177.772 177.300 -0.170 0.000 1.223 133 P CA -0.054 63.024 63.100 -0.037 0.000 0.784 133 P CB 0.306 31.942 31.700 -0.106 0.000 0.923 134 H N 1.673 120.668 119.070 -0.125 0.000 2.321 134 H HA -0.263 4.293 4.556 0.000 0.000 0.295 134 H C 1.607 176.782 175.328 -0.254 0.000 1.102 134 H CA 2.720 58.678 56.048 -0.149 0.000 1.266 134 H CB -1.189 28.510 29.762 -0.106 0.000 1.363 134 H HN 0.429 nan 8.280 nan 0.000 0.492 135 Q N 2.205 121.118 119.800 -1.479 0.000 2.061 135 Q HA -0.050 4.290 4.340 0.000 0.000 0.204 135 Q C 2.682 178.079 176.000 -1.005 0.000 0.984 135 Q CA 2.181 57.253 55.803 -1.218 0.000 0.846 135 Q CB -0.766 26.929 28.738 -1.739 0.000 0.902 135 Q HN 0.791 nan 8.270 nan 0.000 0.421 136 M N -1.286 117.688 119.600 -1.043 0.000 2.200 136 M HA -0.044 4.436 4.480 0.000 0.000 0.265 136 M C 2.340 178.423 176.300 -0.362 0.000 1.066 136 M CA 2.117 56.994 55.300 -0.706 0.000 1.127 136 M CB -0.044 32.238 32.600 -0.530 0.000 1.379 136 M HN 0.466 nan 8.290 nan 0.000 0.420 137 M N 0.800 120.236 119.600 -0.272 0.000 2.082 137 M HA -0.227 4.254 4.480 0.000 0.000 0.258 137 M C 2.235 178.375 176.300 -0.267 0.000 1.069 137 M CA 1.931 57.120 55.300 -0.185 0.000 1.102 137 M CB -0.738 31.795 32.600 -0.111 0.000 1.336 137 M HN 0.302 nan 8.290 nan 0.000 0.404 138 R N -0.922 119.440 120.500 -0.231 0.000 2.081 138 R HA -0.131 4.209 4.340 0.000 0.000 0.235 138 R C 1.895 178.105 176.300 -0.150 0.000 1.131 138 R CA 1.854 57.851 56.100 -0.170 0.000 0.960 138 R CB -0.378 29.855 30.300 -0.111 0.000 0.856 138 R HN 0.344 nan 8.270 nan 0.000 0.436 139 V N 0.169 120.007 119.914 -0.127 0.000 2.295 139 V HA -0.224 3.896 4.120 0.000 0.000 0.246 139 V C 2.396 178.399 176.094 -0.152 0.000 1.049 139 V CA 1.621 63.899 62.300 -0.037 0.000 1.024 139 V CB -0.306 31.579 31.823 0.104 0.000 0.648 139 V HN 0.183 nan 8.190 nan 0.000 0.447 140 V N -0.201 119.596 119.914 -0.194 0.000 2.324 140 V HA -0.276 3.844 4.120 0.000 0.000 0.250 140 V C 2.401 178.335 176.094 -0.267 0.000 1.060 140 V CA 2.288 64.456 62.300 -0.219 0.000 1.042 140 V CB -0.601 31.088 31.823 -0.223 0.000 0.650 140 V HN 0.522 nan 8.190 nan 0.000 0.450 141 L N -0.082 120.897 121.223 -0.406 0.000 1.994 141 L HA -0.152 4.188 4.340 0.000 0.000 0.208 141 L C 2.178 178.913 176.870 -0.225 0.000 1.071 141 L CA 2.017 56.646 54.840 -0.353 0.000 0.745 141 L CB -0.677 41.149 42.059 -0.388 0.000 0.892 141 L HN 0.302 nan 8.230 nan 0.000 0.431 142 I N -0.602 119.852 120.570 -0.194 0.000 2.163 142 I HA -0.302 3.868 4.170 0.000 0.000 0.243 142 I C 2.579 178.590 176.117 -0.176 0.000 1.085 142 I CA 1.777 63.006 61.300 -0.119 0.000 1.347 142 I CB -0.375 37.618 38.000 -0.012 0.000 1.044 142 I HN 0.489 nan 8.210 nan 0.000 0.408 143 E N 0.351 120.284 120.200 -0.446 0.000 2.058 143 E HA -0.338 4.012 4.350 0.000 0.000 0.194 143 E C 2.137 178.670 176.600 -0.112 0.000 0.997 143 E CA 1.876 57.891 56.400 -0.642 0.000 0.801 143 E CB -0.240 28.949 29.700 -0.852 0.000 0.746 143 E HN 0.529 nan 8.360 nan 0.000 0.450 144 Q N 0.307 120.085 119.800 -0.037 0.000 2.124 144 Q HA -0.089 4.251 4.340 0.000 0.000 0.202 144 Q C 2.229 178.234 176.000 0.008 0.000 0.977 144 Q CA 1.478 57.319 55.803 0.062 0.000 0.850 144 Q CB -0.279 28.591 28.738 0.220 0.000 0.901 144 Q HN 0.189 nan 8.270 nan 0.000 0.429 145 V N 0.095 119.986 119.914 -0.039 0.000 2.343 145 V HA -0.254 3.866 4.120 0.000 0.000 0.247 145 V C 1.956 178.093 176.094 0.072 0.000 1.051 145 V CA 1.992 64.255 62.300 -0.062 0.000 1.036 145 V CB -0.860 30.926 31.823 -0.062 0.000 0.654 145 V HN 0.505 nan 8.190 nan 0.000 0.451 146 Y N 1.365 121.671 120.300 0.010 0.000 2.181 146 Y HA -0.253 4.297 4.550 0.000 0.000 0.288 146 Y C 2.757 178.636 175.900 -0.036 0.000 1.146 146 Y CA 2.225 60.330 58.100 0.009 0.000 1.164 146 Y CB -0.285 38.191 38.460 0.027 0.000 0.982 146 Y HN 0.062 nan 8.280 nan 0.000 0.515 147 R N 0.379 120.941 120.500 0.103 0.000 2.081 147 R HA -0.152 4.188 4.340 0.000 0.000 0.235 147 R C 2.392 178.651 176.300 -0.069 0.000 1.131 147 R CA 1.224 57.384 56.100 0.101 0.000 0.960 147 R CB -0.577 29.896 30.300 0.289 0.000 0.856 147 R HN 0.487 nan 8.270 nan 0.000 0.436 148 A N 0.620 123.356 122.820 -0.140 0.000 1.865 148 A HA -0.190 4.130 4.320 0.000 0.000 0.217 148 A C 1.937 179.322 177.584 -0.331 0.000 1.191 148 A CA 1.475 53.356 52.037 -0.259 0.000 0.623 148 A CB -0.825 17.961 19.000 -0.356 0.000 0.826 148 A HN 0.352 nan 8.150 nan 0.000 0.444 149 F N 0.500 120.269 119.950 -0.302 0.000 2.069 149 F HA -0.171 4.356 4.527 0.000 0.000 0.298 149 F C 2.408 177.979 175.800 -0.382 0.000 1.113 149 F CA 1.819 59.584 58.000 -0.392 0.000 1.214 149 F CB -0.315 38.239 39.000 -0.744 0.000 0.978 149 F HN 0.079 nan 8.300 nan 0.000 0.474 150 K N 0.234 120.429 120.400 -0.340 0.000 2.173 150 K HA -0.194 4.126 4.320 0.000 0.000 0.207 150 K C 2.129 178.675 176.600 -0.090 0.000 1.046 150 K CA 1.554 57.664 56.287 -0.295 0.000 0.929 150 K CB -0.815 31.367 32.500 -0.530 0.000 0.720 150 K HN 0.365 nan 8.250 nan 0.000 0.453 151 I N 0.354 120.885 120.570 -0.065 0.000 2.333 151 I HA -0.188 3.982 4.170 0.000 0.000 0.246 151 I C 2.455 178.558 176.117 -0.023 0.000 1.106 151 I CA 0.645 61.931 61.300 -0.023 0.000 1.411 151 I CB -0.171 37.812 38.000 -0.029 0.000 1.082 151 I HN 0.065 nan 8.210 nan 0.000 0.420 152 M N -0.045 119.530 119.600 -0.041 0.000 2.082 152 M HA -0.213 4.267 4.480 0.000 0.000 0.258 152 M C 2.141 178.466 176.300 0.042 0.000 1.069 152 M CA 1.730 57.025 55.300 -0.008 0.000 1.102 152 M CB -0.355 32.240 32.600 -0.008 0.000 1.336 152 M HN 0.080 nan 8.290 nan 0.000 0.404 153 R N -0.300 120.244 120.500 0.075 0.000 2.276 153 R HA 0.071 4.411 4.340 0.000 0.000 0.203 153 R C 1.464 177.798 176.300 0.057 0.000 1.017 153 R CA 1.027 57.182 56.100 0.091 0.000 1.010 153 R CB -0.365 30.030 30.300 0.157 0.000 0.900 153 R HN 0.690 nan 8.270 nan 0.000 0.469 154 G N 0.876 109.699 108.800 0.038 0.000 2.194 154 G HA2 -0.256 3.704 3.960 0.000 0.000 0.236 154 G HA3 -0.256 3.704 3.960 0.000 0.000 0.236 154 G C -0.137 174.785 174.900 0.037 0.000 0.987 154 G CA -0.022 45.097 45.100 0.033 0.000 0.635 154 G HN 0.409 nan 8.290 nan 0.000 0.520 155 E N 0.688 120.910 120.200 0.038 0.000 2.437 155 E HA 0.391 4.741 4.350 0.000 0.000 0.263 155 E C 0.694 177.333 176.600 0.064 0.000 1.030 155 E CA 0.320 56.744 56.400 0.040 0.000 0.934 155 E CB 0.641 30.351 29.700 0.018 0.000 0.943 155 E HN 0.804 nan 8.360 nan 0.000 0.444 156 A N 3.545 126.414 122.820 0.081 0.000 2.350 156 A HA 0.246 4.567 4.320 0.000 0.000 0.293 156 A C -1.070 176.643 177.584 0.216 0.000 1.231 156 A CA -0.011 52.095 52.037 0.114 0.000 0.883 156 A CB -0.184 18.868 19.000 0.087 0.000 1.133 156 A HN 0.544 nan 8.150 nan 0.000 0.533 157 Y N 0.000 120.315 120.300 0.026 0.000 2.660 157 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 157 Y CA 0.000 58.125 58.100 0.042 0.000 1.940 157 Y CB 0.000 38.483 38.460 0.038 0.000 1.050 157 Y HN 0.000 nan 8.280 nan 0.000 0.758