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 1v37_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELWLVRHGE TLWNREGRLL GWTDLPLTAE GEAQARRLKG ALPSLPAFSS DATA SEQUENCE DLLRARRTAE LAGFSPRLYP ELREIHFGAL EGALWETLDP RYKEALLRFQ DATA SEQUENCE GFHPPGGESL SAFQERVFRF LEGLKAPAVL FTHGGVVRAV LRALGEDGLV DATA SEQUENCE PPGSAVAVDW PRRVLVRLAL D VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.369 176.300 0.116 0.000 1.140 1 M CA 0.000 55.355 55.300 0.091 0.000 0.988 1 M CB 0.000 32.661 32.600 0.102 0.000 1.302 2 E N 4.949 125.214 120.200 0.108 0.000 2.265 2 E HA 0.425 4.772 4.350 -0.005 0.000 0.272 2 E C -1.769 174.931 176.600 0.167 0.000 1.067 2 E CA 0.079 56.553 56.400 0.124 0.000 0.900 2 E CB 0.619 30.421 29.700 0.171 0.000 1.017 2 E HN 0.598 nan 8.360 nan 0.000 0.431 3 L N 5.060 126.348 121.223 0.109 0.000 2.410 3 L HA 0.442 4.778 4.340 -0.005 0.000 0.270 3 L C -1.189 175.714 176.870 0.055 0.000 0.983 3 L CA -1.003 53.913 54.840 0.126 0.000 0.822 3 L CB 1.381 43.461 42.059 0.036 0.000 1.285 3 L HN 0.591 nan 8.230 nan 0.000 0.409 4 W N 4.190 125.453 121.300 -0.061 0.000 2.329 4 W HA 0.601 5.260 4.660 -0.003 0.000 0.312 4 W C -0.919 175.492 176.519 -0.181 0.000 1.054 4 W CA -0.306 56.974 57.345 -0.108 0.000 1.245 4 W CB 1.273 30.658 29.460 -0.124 0.000 1.255 4 W HN 0.132 nan 8.180 nan 0.000 0.436 5 L N 4.267 125.473 121.223 -0.027 0.000 2.307 5 L HA 0.599 4.936 4.340 -0.005 0.000 0.284 5 L C -0.197 176.603 176.870 -0.116 0.000 1.023 5 L CA -0.799 53.983 54.840 -0.095 0.000 0.810 5 L CB 1.239 43.245 42.059 -0.089 0.000 1.231 5 L HN 0.049 nan 8.230 nan 0.000 0.423 6 V N 3.269 123.059 119.914 -0.208 0.000 2.448 6 V HA 0.471 4.588 4.120 -0.005 0.000 0.295 6 V C 0.106 176.145 176.094 -0.092 0.000 1.025 6 V CA -0.814 61.381 62.300 -0.176 0.000 0.859 6 V CB 1.631 33.230 31.823 -0.374 0.000 0.988 6 V HN 0.686 nan 8.190 nan 0.000 0.431 7 R N 3.508 123.965 120.500 -0.071 0.000 2.265 7 R HA 0.312 4.649 4.340 -0.005 0.000 0.314 7 R C 0.267 176.497 176.300 -0.117 0.000 1.053 7 R CA -0.580 55.442 56.100 -0.131 0.000 0.931 7 R CB 0.465 30.679 30.300 -0.143 0.000 1.024 7 R HN 0.999 nan 8.270 nan 0.000 0.457 8 H N 1.910 120.968 119.070 -0.020 0.000 2.895 8 H HA 0.172 4.724 4.556 -0.006 0.000 0.371 8 H C 0.548 175.893 175.328 0.028 0.000 1.219 8 H CA 0.049 56.099 56.048 0.003 0.000 1.431 8 H CB 0.222 29.935 29.762 -0.081 0.000 1.414 8 H HN 0.735 nan 8.280 nan 0.000 0.617 9 G N 0.533 109.479 108.800 0.244 0.000 2.664 9 G HA2 0.152 4.109 3.960 -0.005 0.000 0.242 9 G HA3 0.152 4.109 3.960 -0.005 0.000 0.242 9 G C -0.470 174.582 174.900 0.253 0.000 1.225 9 G CA -0.302 44.902 45.100 0.174 0.000 0.849 9 G HN 0.984 nan 8.290 nan 0.000 0.581 10 E N -1.039 119.249 120.200 0.147 0.000 2.404 10 E HA 0.404 4.751 4.350 -0.005 0.000 0.261 10 E C 0.384 177.067 176.600 0.138 0.000 1.074 10 E CA -0.160 56.329 56.400 0.149 0.000 0.917 10 E CB 0.600 30.357 29.700 0.094 0.000 0.965 10 E HN 0.497 nan 8.360 nan 0.000 0.433 11 T N -0.527 114.115 114.554 0.147 0.000 2.883 11 T HA 0.289 4.635 4.350 -0.005 0.000 0.284 11 T C 1.077 175.840 174.700 0.104 0.000 1.041 11 T CA -0.973 61.176 62.100 0.082 0.000 1.007 11 T CB 0.622 69.515 68.868 0.041 0.000 1.220 11 T HN 0.497 nan 8.240 nan 0.000 0.552 12 L N -0.935 120.330 121.223 0.070 0.000 2.131 12 L HA 0.003 4.340 4.340 -0.005 0.000 0.210 12 L C 2.104 179.162 176.870 0.314 0.000 1.092 12 L CA 1.218 56.146 54.840 0.146 0.000 0.759 12 L CB -0.392 41.736 42.059 0.115 0.000 0.903 12 L HN 0.670 nan 8.230 nan 0.000 0.435 13 W N 0.243 121.578 121.300 0.058 0.000 2.721 13 W HA -0.091 4.566 4.660 -0.005 0.000 0.245 13 W C 2.263 178.815 176.519 0.054 0.000 1.276 13 W CA 0.527 57.906 57.345 0.056 0.000 1.342 13 W CB -1.144 28.355 29.460 0.066 0.000 1.135 13 W HN 0.298 nan 8.180 nan 0.000 0.654 14 N N 1.232 120.088 118.700 0.260 0.000 2.173 14 N HA -0.152 4.585 4.740 -0.005 0.000 0.184 14 N C 2.041 177.611 175.510 0.102 0.000 1.025 14 N CA 1.966 55.110 53.050 0.156 0.000 0.852 14 N CB -0.222 38.343 38.487 0.129 0.000 0.998 14 N HN 0.207 nan 8.380 nan 0.000 0.427 15 R N 0.120 120.684 120.500 0.107 0.000 2.148 15 R HA 0.082 4.419 4.340 -0.005 0.000 0.223 15 R C 1.365 177.705 176.300 0.067 0.000 1.088 15 R CA 1.212 57.356 56.100 0.073 0.000 0.985 15 R CB -0.402 29.942 30.300 0.072 0.000 0.880 15 R HN 0.304 nan 8.270 nan 0.000 0.451 16 E N 0.637 120.894 120.200 0.095 0.000 2.358 16 E HA 0.033 4.380 4.350 -0.005 0.000 0.195 16 E C 0.442 177.041 176.600 -0.002 0.000 1.010 16 E CA 0.441 56.871 56.400 0.050 0.000 0.856 16 E CB 0.186 29.927 29.700 0.069 0.000 0.795 16 E HN 0.651 nan 8.360 nan 0.000 0.504 17 G N 2.204 111.014 108.800 0.016 0.000 2.289 17 G HA2 -0.307 3.650 3.960 -0.005 0.000 0.280 17 G HA3 -0.307 3.650 3.960 -0.005 0.000 0.280 17 G C -0.267 174.602 174.900 -0.051 0.000 1.089 17 G CA 0.173 45.273 45.100 -0.001 0.000 0.939 17 G HN 0.092 nan 8.290 nan 0.000 0.499 18 R N -0.851 119.563 120.500 -0.143 0.000 2.589 18 R HA 0.559 4.896 4.340 -0.005 0.000 0.293 18 R C 0.779 176.952 176.300 -0.212 0.000 0.963 18 R CA -1.046 54.836 56.100 -0.363 0.000 0.905 18 R CB 1.304 30.986 30.300 -1.030 0.000 1.144 18 R HN 0.226 nan 8.270 nan 0.000 0.459 19 L N 3.822 124.865 121.223 -0.301 0.000 2.534 19 L HA 0.026 4.363 4.340 -0.005 0.000 0.271 19 L C -0.304 176.560 176.870 -0.012 0.000 1.178 19 L CA 0.016 54.613 54.840 -0.404 0.000 0.907 19 L CB 0.055 41.539 42.059 -0.958 0.000 1.164 19 L HN 0.297 nan 8.230 nan 0.000 0.482 20 L N 4.396 125.806 121.223 0.312 0.000 2.295 20 L HA 0.575 4.911 4.340 -0.005 0.000 0.281 20 L C 0.299 177.559 176.870 0.649 0.000 1.018 20 L CA 0.325 55.523 54.840 0.598 0.000 0.841 20 L CB 1.089 43.478 42.059 0.551 0.000 1.218 20 L HN 0.533 nan 8.230 nan 0.000 0.424 21 G N 3.033 112.229 108.800 0.661 0.000 2.583 21 G HA2 0.038 3.995 3.960 -0.005 0.000 0.214 21 G HA3 0.038 3.995 3.960 -0.005 0.000 0.214 21 G C -0.079 175.069 174.900 0.414 0.000 2.072 21 G CA 0.031 45.392 45.100 0.435 0.000 0.745 21 G HN 0.580 nan 8.290 nan 0.000 0.762 22 W N 2.231 123.578 121.300 0.077 0.000 3.256 22 W HA 0.362 5.019 4.660 -0.005 0.000 0.269 22 W C 0.607 177.122 176.519 -0.006 0.000 1.310 22 W CA -0.693 56.626 57.345 -0.045 0.000 1.673 22 W CB -0.950 28.392 29.460 -0.198 0.000 1.115 22 W HN -0.043 nan 8.180 nan 0.000 0.686 23 T N 1.430 116.146 114.554 0.270 0.000 2.829 23 T HA -0.087 4.260 4.350 -0.005 0.000 0.293 23 T C -0.019 174.674 174.700 -0.011 0.000 0.970 23 T CA 0.260 62.427 62.100 0.112 0.000 1.168 23 T CB 0.524 69.442 68.868 0.082 0.000 0.911 23 T HN -0.158 nan 8.240 nan 0.000 0.535 24 D N 4.374 124.745 120.400 -0.048 0.000 2.688 24 D HA 0.176 4.813 4.640 -0.005 0.000 0.228 24 D C 0.089 176.303 176.300 -0.143 0.000 1.116 24 D CA -0.122 53.827 54.000 -0.085 0.000 1.023 24 D CB -0.398 40.360 40.800 -0.071 0.000 1.100 24 D HN 0.435 nan 8.370 nan 0.000 0.487 25 L N 2.529 123.629 121.223 -0.205 0.000 2.436 25 L HA 0.412 4.749 4.340 -0.005 0.000 0.265 25 L C -1.662 175.104 176.870 -0.173 0.000 1.168 25 L CA -1.591 53.099 54.840 -0.250 0.000 0.815 25 L CB 0.850 42.680 42.059 -0.382 0.000 1.109 25 L HN 0.189 nan 8.230 nan 0.000 0.462 26 P HA 0.289 nan 4.420 nan 0.000 0.280 26 P C -0.880 176.371 177.300 -0.082 0.000 1.272 26 P CA -0.681 62.357 63.100 -0.102 0.000 0.819 26 P CB 1.193 32.845 31.700 -0.081 0.000 1.122 27 L N 0.455 121.645 121.223 -0.055 0.000 2.436 27 L HA 0.253 4.589 4.340 -0.005 0.000 0.265 27 L C 1.612 178.478 176.870 -0.007 0.000 1.168 27 L CA -0.226 54.604 54.840 -0.017 0.000 0.815 27 L CB 0.258 42.316 42.059 -0.002 0.000 1.109 27 L HN 0.503 nan 8.230 nan 0.000 0.462 28 T N -1.401 113.162 114.554 0.016 0.000 2.810 28 T HA 0.380 4.727 4.350 -0.005 0.000 0.277 28 T C 1.131 175.841 174.700 0.017 0.000 0.973 28 T CA -0.172 61.939 62.100 0.017 0.000 0.949 28 T CB 1.319 70.206 68.868 0.033 0.000 1.075 28 T HN 0.619 nan 8.240 nan 0.000 0.537 29 A N 0.136 122.965 122.820 0.016 0.000 1.908 29 A HA -0.084 4.233 4.320 -0.005 0.000 0.218 29 A C 2.258 179.855 177.584 0.021 0.000 1.181 29 A CA 2.061 54.107 52.037 0.015 0.000 0.627 29 A CB -1.256 17.752 19.000 0.013 0.000 0.818 29 A HN 0.947 nan 8.150 nan 0.000 0.445 30 E N 0.104 120.320 120.200 0.026 0.000 2.150 30 E HA -0.028 4.319 4.350 -0.005 0.000 0.193 30 E C 1.951 178.574 176.600 0.038 0.000 0.985 30 E CA 1.401 57.819 56.400 0.031 0.000 0.814 30 E CB -0.820 28.899 29.700 0.033 0.000 0.752 30 E HN 0.407 nan 8.360 nan 0.000 0.466 31 G N 0.415 109.242 108.800 0.044 0.000 2.422 31 G HA2 -0.272 3.684 3.960 -0.005 0.000 0.218 31 G HA3 -0.272 3.684 3.960 -0.005 0.000 0.218 31 G C 1.397 176.326 174.900 0.049 0.000 1.146 31 G CA 0.815 45.950 45.100 0.058 0.000 0.769 31 G HN 0.362 nan 8.290 nan 0.000 0.547 32 E N 0.505 120.725 120.200 0.032 0.000 2.107 32 E HA 0.034 4.380 4.350 -0.005 0.000 0.191 32 E C 2.898 179.515 176.600 0.028 0.000 0.982 32 E CA 0.596 57.010 56.400 0.023 0.000 0.809 32 E CB -0.127 29.579 29.700 0.009 0.000 0.756 32 E HN 0.415 nan 8.360 nan 0.000 0.459 33 A N 1.418 124.255 122.820 0.028 0.000 1.930 33 A HA -0.243 4.073 4.320 -0.005 0.000 0.217 33 A C 2.061 179.668 177.584 0.039 0.000 1.175 33 A CA 1.297 53.351 52.037 0.029 0.000 0.627 33 A CB -0.378 18.638 19.000 0.026 0.000 0.815 33 A HN 0.166 nan 8.150 nan 0.000 0.443 34 Q N -0.519 119.309 119.800 0.046 0.000 2.084 34 Q HA -0.090 4.246 4.340 -0.005 0.000 0.202 34 Q C 2.414 178.456 176.000 0.070 0.000 0.978 34 Q CA 1.378 57.214 55.803 0.055 0.000 0.844 34 Q CB -0.411 28.361 28.738 0.058 0.000 0.898 34 Q HN 0.674 nan 8.270 nan 0.000 0.426 35 A N 1.464 124.327 122.820 0.072 0.000 1.902 35 A HA -0.194 4.123 4.320 -0.005 0.000 0.217 35 A C 2.022 179.654 177.584 0.080 0.000 1.181 35 A CA 1.248 53.337 52.037 0.087 0.000 0.623 35 A CB -0.378 18.658 19.000 0.061 0.000 0.818 35 A HN 0.206 nan 8.150 nan 0.000 0.443 36 R N -0.725 119.807 120.500 0.054 0.000 2.096 36 R HA -0.061 4.276 4.340 -0.005 0.000 0.235 36 R C 2.277 178.609 176.300 0.053 0.000 1.127 36 R CA 1.282 57.409 56.100 0.044 0.000 0.968 36 R CB -0.310 30.006 30.300 0.026 0.000 0.861 36 R HN 0.474 nan 8.270 nan 0.000 0.440 37 R N 0.645 121.178 120.500 0.056 0.000 2.193 37 R HA -0.045 4.292 4.340 -0.005 0.000 0.229 37 R C 2.165 178.510 176.300 0.075 0.000 1.110 37 R CA 0.828 56.962 56.100 0.056 0.000 0.988 37 R CB -0.207 30.124 30.300 0.051 0.000 0.871 37 R HN 0.240 nan 8.270 nan 0.000 0.458 38 L N 0.751 122.036 121.223 0.104 0.000 2.217 38 L HA -0.055 4.282 4.340 -0.005 0.000 0.211 38 L C 1.167 178.128 176.870 0.152 0.000 1.107 38 L CA 0.608 55.533 54.840 0.141 0.000 0.783 38 L CB -0.248 41.930 42.059 0.199 0.000 0.919 38 L HN 0.043 nan 8.230 nan 0.000 0.442 39 K N 0.653 121.127 120.400 0.125 0.000 2.436 39 K HA 0.122 4.439 4.320 -0.005 0.000 0.282 39 K C 1.000 177.629 176.600 0.047 0.000 1.044 39 K CA 0.867 57.208 56.287 0.090 0.000 1.028 39 K CB 0.220 32.744 32.500 0.040 0.000 0.919 39 K HN 0.239 nan 8.250 nan 0.000 0.474 40 G N 2.561 111.378 108.800 0.028 0.000 2.217 40 G HA2 -0.318 3.638 3.960 -0.005 0.000 0.246 40 G HA3 -0.318 3.638 3.960 -0.005 0.000 0.246 40 G C 0.618 175.524 174.900 0.010 0.000 0.990 40 G CA 0.285 45.385 45.100 0.000 0.000 0.627 40 G HN 0.759 nan 8.290 nan 0.000 0.522 41 A N -0.433 122.411 122.820 0.039 0.000 2.252 41 A HA 0.759 5.076 4.320 -0.005 0.000 0.213 41 A C 0.932 178.504 177.584 -0.020 0.000 1.188 41 A CA 0.523 52.581 52.037 0.035 0.000 0.863 41 A CB 0.211 19.255 19.000 0.073 0.000 0.893 41 A HN 0.563 nan 8.150 nan 0.000 0.495 42 L N 1.484 122.695 121.223 -0.020 0.000 2.331 42 L HA 0.402 4.739 4.340 -0.005 0.000 0.275 42 L C -2.120 174.621 176.870 -0.215 0.000 1.022 42 L CA -2.293 52.440 54.840 -0.179 0.000 0.812 42 L CB 1.541 43.634 42.059 0.056 0.000 1.257 42 L HN 0.095 nan 8.230 nan 0.000 0.435 43 P HA 0.073 nan 4.420 nan 0.000 0.272 43 P C -0.763 176.502 177.300 -0.059 0.000 1.223 43 P CA -0.429 62.464 63.100 -0.346 0.000 0.784 43 P CB 0.852 32.206 31.700 -0.578 0.000 0.923 44 S N 1.700 117.374 115.700 -0.044 0.000 3.072 44 S HA 0.322 4.788 4.470 -0.005 0.000 0.306 44 S C 0.290 174.920 174.600 0.049 0.000 1.207 44 S CA -0.257 57.945 58.200 0.003 0.000 1.008 44 S CB -0.978 62.187 63.200 -0.058 0.000 1.390 44 S HN 0.277 nan 8.310 nan 0.000 0.523 45 L N 2.491 123.804 121.223 0.150 0.000 2.327 45 L HA 0.570 4.907 4.340 -0.005 0.000 0.258 45 L C -2.460 174.513 176.870 0.172 0.000 1.024 45 L CA -2.888 52.025 54.840 0.121 0.000 0.825 45 L CB 1.512 43.621 42.059 0.082 0.000 1.386 45 L HN 0.196 nan 8.230 nan 0.000 0.417 46 P HA 0.170 nan 4.420 nan 0.000 0.267 46 P C -1.270 176.044 177.300 0.024 0.000 1.200 46 P CA -0.018 63.110 63.100 0.047 0.000 0.772 46 P CB 0.665 32.398 31.700 0.055 0.000 0.855 47 A N 2.448 125.201 122.820 -0.112 0.000 2.374 47 A HA 0.810 5.127 4.320 -0.005 0.000 0.317 47 A C -1.238 176.136 177.584 -0.350 0.000 1.094 47 A CA -0.410 51.588 52.037 -0.065 0.000 0.765 47 A CB 0.769 19.860 19.000 0.153 0.000 1.268 47 A HN 0.382 nan 8.150 nan 0.000 0.438 48 F N 0.245 120.331 119.950 0.227 0.000 2.588 48 F HA 0.782 5.307 4.527 -0.004 0.000 0.314 48 F C 0.518 176.471 175.800 0.254 0.000 1.069 48 F CA -0.330 57.839 58.000 0.282 0.000 0.931 48 F CB 2.651 41.864 39.000 0.354 0.000 1.260 48 F HN 0.585 nan 8.300 nan 0.000 0.465 49 S N 0.428 116.361 115.700 0.389 0.000 2.550 49 S HA 0.493 4.959 4.470 -0.005 0.000 0.270 49 S C -0.924 173.770 174.600 0.157 0.000 1.145 49 S CA -0.652 57.703 58.200 0.257 0.000 0.852 49 S CB 1.562 64.873 63.200 0.185 0.000 1.119 49 S HN 0.808 nan 8.310 nan 0.000 0.465 50 S N 1.300 117.072 115.700 0.120 0.000 2.568 50 S HA 0.108 4.575 4.470 -0.005 0.000 0.282 50 S C 0.995 175.626 174.600 0.051 0.000 1.338 50 S CA 0.475 58.735 58.200 0.101 0.000 1.045 50 S CB 0.259 63.632 63.200 0.288 0.000 0.873 50 S HN 0.786 nan 8.310 nan 0.000 0.516 51 D N 3.359 123.748 120.400 -0.018 0.000 2.349 51 D HA -0.008 4.629 4.640 -0.005 0.000 0.224 51 D C 0.560 176.818 176.300 -0.070 0.000 1.029 51 D CA 0.075 54.039 54.000 -0.060 0.000 0.879 51 D CB -0.344 40.389 40.800 -0.111 0.000 0.906 51 D HN 0.457 nan 8.370 nan 0.000 0.528 52 L N 0.905 122.106 121.223 -0.035 0.000 2.426 52 L HA 0.006 4.343 4.340 -0.005 0.000 0.271 52 L C 1.790 178.632 176.870 -0.047 0.000 1.169 52 L CA -0.748 54.069 54.840 -0.039 0.000 0.836 52 L CB 0.942 43.023 42.059 0.037 0.000 1.112 52 L HN -0.079 nan 8.230 nan 0.000 0.465 53 L N 3.936 125.115 121.223 -0.074 0.000 2.010 53 L HA -0.272 4.065 4.340 -0.005 0.000 0.219 53 L C 2.846 179.653 176.870 -0.106 0.000 1.077 53 L CA 2.147 56.936 54.840 -0.086 0.000 0.773 53 L CB -0.577 41.429 42.059 -0.088 0.000 0.892 53 L HN 0.774 nan 8.230 nan 0.000 0.436 54 R N -0.580 119.828 120.500 -0.154 0.000 2.127 54 R HA -0.108 4.229 4.340 -0.005 0.000 0.238 54 R C 1.977 178.165 176.300 -0.186 0.000 1.134 54 R CA 1.435 57.399 56.100 -0.227 0.000 0.975 54 R CB -0.989 29.031 30.300 -0.466 0.000 0.865 54 R HN 0.445 nan 8.270 nan 0.000 0.447 55 A N 1.734 124.455 122.820 -0.165 0.000 1.874 55 A HA 0.010 4.327 4.320 -0.005 0.000 0.214 55 A C 2.238 179.785 177.584 -0.061 0.000 1.189 55 A CA 0.698 52.692 52.037 -0.072 0.000 0.615 55 A CB -0.288 18.662 19.000 -0.084 0.000 0.830 55 A HN 0.280 nan 8.150 nan 0.000 0.443 56 R N -0.879 119.576 120.500 -0.075 0.000 2.091 56 R HA -0.161 4.176 4.340 -0.005 0.000 0.238 56 R C 2.414 178.630 176.300 -0.140 0.000 1.136 56 R CA 1.706 57.744 56.100 -0.104 0.000 0.959 56 R CB -0.281 29.972 30.300 -0.078 0.000 0.856 56 R HN 0.399 nan 8.270 nan 0.000 0.437 57 R N 0.553 120.988 120.500 -0.108 0.000 2.092 57 R HA -0.058 4.279 4.340 -0.005 0.000 0.231 57 R C 1.923 178.160 176.300 -0.105 0.000 1.119 57 R CA 1.901 57.944 56.100 -0.095 0.000 0.970 57 R CB -0.683 29.575 30.300 -0.070 0.000 0.864 57 R HN 0.096 nan 8.270 nan 0.000 0.440 58 T N 0.166 114.663 114.554 -0.094 0.000 2.777 58 T HA -0.059 4.288 4.350 -0.005 0.000 0.266 58 T C 1.750 176.278 174.700 -0.287 0.000 1.040 58 T CA 1.416 63.480 62.100 -0.059 0.000 1.141 58 T CB -0.449 68.479 68.868 0.100 0.000 0.868 58 T HN 0.415 nan 8.240 nan 0.000 0.444 59 A N 1.399 123.818 122.820 -0.668 0.000 1.902 59 A HA -0.162 4.155 4.320 -0.005 0.000 0.217 59 A C 2.210 179.495 177.584 -0.499 0.000 1.181 59 A CA 2.026 53.250 52.037 -1.356 0.000 0.623 59 A CB -0.655 17.631 19.000 -1.190 0.000 0.818 59 A HN 0.636 nan 8.150 nan 0.000 0.443 60 E N -0.095 119.940 120.200 -0.275 0.000 2.051 60 E HA -0.168 4.179 4.350 -0.005 0.000 0.192 60 E C 1.870 178.419 176.600 -0.085 0.000 0.991 60 E CA 1.244 57.562 56.400 -0.136 0.000 0.799 60 E CB -0.245 29.391 29.700 -0.106 0.000 0.748 60 E HN 0.606 nan 8.360 nan 0.000 0.449 61 L N 0.267 121.446 121.223 -0.074 0.000 2.275 61 L HA -0.068 4.269 4.340 -0.005 0.000 0.215 61 L C 2.324 179.202 176.870 0.014 0.000 1.119 61 L CA 0.704 55.528 54.840 -0.027 0.000 0.790 61 L CB -0.216 41.835 42.059 -0.013 0.000 0.919 61 L HN 0.210 nan 8.230 nan 0.000 0.443 62 A N -0.459 122.387 122.820 0.043 0.000 2.238 62 A HA 0.319 4.636 4.320 -0.005 0.000 0.208 62 A C 1.650 179.351 177.584 0.194 0.000 1.177 62 A CA 0.691 52.845 52.037 0.195 0.000 0.804 62 A CB -0.283 18.943 19.000 0.376 0.000 0.823 62 A HN 0.485 nan 8.150 nan 0.000 0.482 63 G N -2.041 106.781 108.800 0.036 0.000 2.130 63 G HA2 -0.217 3.740 3.960 -0.005 0.000 0.216 63 G HA3 -0.217 3.740 3.960 -0.005 0.000 0.216 63 G C -0.145 174.558 174.900 -0.327 0.000 0.999 63 G CA 0.124 45.135 45.100 -0.149 0.000 0.686 63 G HN 0.334 nan 8.290 nan 0.000 0.515 64 F N 0.123 120.006 119.950 -0.112 0.000 2.575 64 F HA 0.728 5.254 4.527 -0.002 0.000 0.330 64 F C 0.755 176.477 175.800 -0.130 0.000 1.056 64 F CA -0.878 57.065 58.000 -0.095 0.000 0.964 64 F CB 2.437 41.410 39.000 -0.044 0.000 1.258 64 F HN -0.054 nan 8.300 nan 0.000 0.484 65 S N 2.422 118.186 115.700 0.106 0.000 2.060 65 S HA 0.282 4.749 4.470 -0.005 0.000 0.156 65 S C -2.530 172.082 174.600 0.021 0.000 1.690 65 S CA -0.979 57.230 58.200 0.016 0.000 1.238 65 S CB 0.010 63.200 63.200 -0.016 0.000 1.150 65 S HN 0.303 nan 8.310 nan 0.000 0.437 66 P HA 0.242 nan 4.420 nan 0.000 0.274 66 P C -0.448 176.844 177.300 -0.014 0.000 1.231 66 P CA -0.587 62.515 63.100 0.002 0.000 0.790 66 P CB 0.847 32.588 31.700 0.068 0.000 0.951 67 R N 1.893 122.373 120.500 -0.033 0.000 2.308 67 R HA 0.383 4.719 4.340 -0.005 0.000 0.305 67 R C -0.209 176.200 176.300 0.182 0.000 1.053 67 R CA -0.572 55.561 56.100 0.055 0.000 0.957 67 R CB 0.132 30.520 30.300 0.146 0.000 1.022 67 R HN 0.452 nan 8.270 nan 0.000 0.461 68 L N 5.005 126.236 121.223 0.014 0.000 2.326 68 L HA 0.333 4.669 4.340 -0.005 0.000 0.278 68 L C -0.906 175.865 176.870 -0.164 0.000 1.092 68 L CA -0.434 54.407 54.840 0.001 0.000 0.810 68 L CB 0.674 42.696 42.059 -0.062 0.000 1.153 68 L HN 0.643 nan 8.230 nan 0.000 0.439 69 Y N 2.590 122.906 120.300 0.027 0.000 2.332 69 Y HA 0.266 4.812 4.550 -0.006 0.000 0.325 69 Y C -1.880 173.931 175.900 -0.148 0.000 1.054 69 Y CA -1.447 56.630 58.100 -0.038 0.000 1.119 69 Y CB 1.905 40.323 38.460 -0.070 0.000 1.168 69 Y HN 0.400 nan 8.280 nan 0.000 0.439 70 P HA -0.105 nan 4.420 nan 0.000 0.225 70 P C 0.658 177.893 177.300 -0.109 0.000 1.148 70 P CA 1.245 64.264 63.100 -0.134 0.000 0.779 70 P CB 0.434 32.029 31.700 -0.175 0.000 0.780 71 E N -0.755 119.403 120.200 -0.070 0.000 2.265 71 E HA -0.088 4.259 4.350 -0.005 0.000 0.196 71 E C 1.380 177.819 176.600 -0.269 0.000 0.996 71 E CA 0.735 57.058 56.400 -0.129 0.000 0.832 71 E CB -0.703 28.942 29.700 -0.091 0.000 0.756 71 E HN 0.289 nan 8.360 nan 0.000 0.491 72 L N 0.475 121.500 121.223 -0.330 0.000 2.611 72 L HA 0.128 4.465 4.340 -0.005 0.000 0.229 72 L C 0.625 177.529 176.870 0.056 0.000 1.137 72 L CA -0.176 54.523 54.840 -0.236 0.000 0.901 72 L CB 0.098 41.993 42.059 -0.274 0.000 1.098 72 L HN -0.039 nan 8.230 nan 0.000 0.456 73 R N 0.678 121.191 120.500 0.022 0.000 2.738 73 R HA 0.060 4.397 4.340 -0.005 0.000 0.268 73 R C 0.402 176.751 176.300 0.082 0.000 1.062 73 R CA -0.334 55.751 56.100 -0.025 0.000 1.158 73 R CB 0.584 30.762 30.300 -0.203 0.000 1.046 73 R HN -0.056 nan 8.270 nan 0.000 0.493 74 E N 1.525 121.532 120.200 -0.321 0.000 2.428 74 E HA -0.001 4.346 4.350 -0.005 0.000 0.257 74 E C -0.274 176.272 176.600 -0.090 0.000 1.197 74 E CA -0.141 56.173 56.400 -0.144 0.000 0.974 74 E CB 0.456 29.993 29.700 -0.272 0.000 0.976 74 E HN 0.431 nan 8.360 nan 0.000 0.463 75 I N 1.975 122.101 120.570 -0.741 0.000 2.754 75 I HA -0.026 4.141 4.170 -0.005 0.000 0.285 75 I C 0.138 175.768 176.117 -0.811 0.000 1.166 75 I CA 0.001 60.688 61.300 -1.021 0.000 1.417 75 I CB 0.396 37.443 38.000 -1.587 0.000 1.382 75 I HN 0.592 nan 8.210 nan 0.000 0.588 76 H N 7.185 125.676 119.070 -0.964 0.000 2.846 76 H HA 0.124 4.677 4.556 -0.005 0.000 0.278 76 H C -0.082 174.801 175.328 -0.742 0.000 1.117 76 H CA -0.502 54.777 56.048 -1.282 0.000 1.406 76 H CB 0.507 29.172 29.762 -1.829 0.000 1.445 76 H HN 0.629 nan 8.280 nan 0.000 0.469 77 F N 3.793 123.594 119.950 -0.248 0.000 2.748 77 F HA 0.046 4.570 4.527 -0.006 0.000 0.299 77 F C 2.039 177.616 175.800 -0.371 0.000 1.154 77 F CA 0.891 58.772 58.000 -0.198 0.000 1.446 77 F CB -0.322 38.660 39.000 -0.030 0.000 1.112 77 F HN 0.970 nan 8.300 nan 0.000 0.584 78 G N 1.037 109.512 108.800 -0.541 0.000 2.611 78 G HA2 -0.389 3.568 3.960 -0.005 0.000 0.301 78 G HA3 -0.389 3.568 3.960 -0.005 0.000 0.301 78 G C 1.425 176.226 174.900 -0.165 0.000 1.233 78 G CA 0.652 45.438 45.100 -0.523 0.000 0.993 78 G HN 0.557 nan 8.290 nan 0.000 0.553 79 A N -0.612 122.116 122.820 -0.153 0.000 2.125 79 A HA 0.281 4.597 4.320 -0.005 0.000 0.219 79 A C 2.465 179.997 177.584 -0.086 0.000 1.156 79 A CA 2.030 54.014 52.037 -0.088 0.000 0.671 79 A CB -0.323 18.623 19.000 -0.090 0.000 0.794 79 A HN 0.883 nan 8.150 nan 0.000 0.459 80 L N -0.046 121.107 121.223 -0.116 0.000 2.599 80 L HA 0.033 4.369 4.340 -0.005 0.000 0.230 80 L C 0.198 177.014 176.870 -0.090 0.000 1.141 80 L CA -0.228 54.529 54.840 -0.139 0.000 0.877 80 L CB -0.291 41.648 42.059 -0.200 0.000 1.009 80 L HN 0.269 nan 8.230 nan 0.000 0.447 81 E N 1.039 121.268 120.200 0.048 0.000 2.465 81 E HA 0.025 4.372 4.350 -0.005 0.000 0.260 81 E C 1.175 177.796 176.600 0.036 0.000 0.980 81 E CA 1.020 57.515 56.400 0.157 0.000 0.927 81 E CB 0.699 30.564 29.700 0.275 0.000 0.934 81 E HN 0.362 nan 8.360 nan 0.000 0.459 82 G N 2.315 111.047 108.800 -0.113 0.000 2.205 82 G HA2 -0.333 3.624 3.960 -0.005 0.000 0.261 82 G HA3 -0.333 3.624 3.960 -0.005 0.000 0.261 82 G C 0.519 175.078 174.900 -0.568 0.000 0.980 82 G CA 0.256 44.952 45.100 -0.675 0.000 0.632 82 G HN 0.814 nan 8.290 nan 0.000 0.533 83 A N 0.336 122.944 122.820 -0.354 0.000 2.462 83 A HA 0.635 4.952 4.320 -0.005 0.000 0.243 83 A C 0.763 178.177 177.584 -0.284 0.000 1.076 83 A CA -0.031 51.838 52.037 -0.280 0.000 0.773 83 A CB 0.291 19.155 19.000 -0.227 0.000 1.010 83 A HN 0.890 nan 8.150 nan 0.000 0.493 84 L N 3.222 124.315 121.223 -0.217 0.000 2.410 84 L HA -0.035 4.302 4.340 -0.005 0.000 0.273 84 L C 1.465 178.288 176.870 -0.077 0.000 1.144 84 L CA -0.236 54.518 54.840 -0.144 0.000 0.863 84 L CB 0.642 42.636 42.059 -0.109 0.000 1.140 84 L HN 1.053 nan 8.230 nan 0.000 0.463 85 W N 4.212 125.411 121.300 -0.168 0.000 2.338 85 W HA -0.241 4.416 4.660 -0.005 0.000 0.304 85 W C 1.807 178.279 176.519 -0.079 0.000 1.212 85 W CA 2.122 59.391 57.345 -0.127 0.000 1.264 85 W CB 0.112 29.507 29.460 -0.108 0.000 1.142 85 W HN 0.889 nan 8.180 nan 0.000 0.512 86 E N 0.032 120.263 120.200 0.051 0.000 2.114 86 E HA -0.286 4.060 4.350 -0.005 0.000 0.199 86 E C 1.777 178.299 176.600 -0.131 0.000 1.008 86 E CA 2.794 59.186 56.400 -0.014 0.000 0.810 86 E CB -0.483 29.240 29.700 0.039 0.000 0.739 86 E HN 0.222 nan 8.360 nan 0.000 0.456 87 T N -1.110 113.364 114.554 -0.133 0.000 3.122 87 T HA 0.170 4.517 4.350 -0.005 0.000 0.250 87 T C 0.529 175.138 174.700 -0.152 0.000 1.067 87 T CA -0.523 61.502 62.100 -0.124 0.000 0.966 87 T CB 0.052 68.868 68.868 -0.088 0.000 1.002 87 T HN 0.002 nan 8.240 nan 0.000 0.542 88 L N 3.281 124.355 121.223 -0.248 0.000 2.490 88 L HA 0.242 4.579 4.340 -0.005 0.000 0.274 88 L C 0.489 177.272 176.870 -0.144 0.000 1.201 88 L CA -0.089 54.620 54.840 -0.217 0.000 0.869 88 L CB 0.239 42.048 42.059 -0.417 0.000 1.123 88 L HN 0.277 nan 8.230 nan 0.000 0.484 89 D N 5.926 126.328 120.400 0.003 0.000 2.472 89 D HA -0.041 4.595 4.640 -0.005 0.000 0.237 89 D C -1.750 174.489 176.300 -0.101 0.000 1.141 89 D CA -0.980 52.993 54.000 -0.045 0.000 0.875 89 D CB 1.501 42.269 40.800 -0.053 0.000 1.192 89 D HN 0.398 nan 8.370 nan 0.000 0.450 90 P HA -0.210 nan 4.420 nan 0.000 0.216 90 P C 1.275 178.513 177.300 -0.104 0.000 1.154 90 P CA 2.019 65.054 63.100 -0.110 0.000 0.865 90 P CB -0.020 31.629 31.700 -0.086 0.000 0.789 91 R N -1.857 118.546 120.500 -0.161 0.000 2.091 91 R HA -0.193 4.144 4.340 -0.005 0.000 0.238 91 R C 1.871 178.118 176.300 -0.089 0.000 1.136 91 R CA 1.684 57.678 56.100 -0.177 0.000 0.959 91 R CB -1.688 28.421 30.300 -0.318 0.000 0.856 91 R HN 0.181 nan 8.270 nan 0.000 0.437 92 Y N 1.408 121.712 120.300 0.008 0.000 2.220 92 Y HA 0.052 4.599 4.550 -0.005 0.000 0.291 92 Y C 2.326 178.185 175.900 -0.069 0.000 1.129 92 Y CA 0.660 58.806 58.100 0.076 0.000 1.161 92 Y CB -0.270 38.239 38.460 0.081 0.000 0.997 92 Y HN -0.009 nan 8.280 nan 0.000 0.522 93 K N 0.256 120.609 120.400 -0.079 0.000 2.032 93 K HA -0.267 4.050 4.320 -0.005 0.000 0.209 93 K C 2.104 178.706 176.600 0.002 0.000 1.048 93 K CA 1.865 57.977 56.287 -0.291 0.000 0.927 93 K CB -0.244 32.024 32.500 -0.387 0.000 0.712 93 K HN 0.384 nan 8.250 nan 0.000 0.441 94 E N 0.509 120.725 120.200 0.027 0.000 2.051 94 E HA -0.205 4.142 4.350 -0.005 0.000 0.192 94 E C 1.928 178.599 176.600 0.118 0.000 0.991 94 E CA 1.121 57.566 56.400 0.076 0.000 0.799 94 E CB -0.051 29.675 29.700 0.043 0.000 0.748 94 E HN 0.318 nan 8.360 nan 0.000 0.449 95 A N 0.870 123.771 122.820 0.134 0.000 1.908 95 A HA -0.166 4.151 4.320 -0.005 0.000 0.218 95 A C 2.186 179.837 177.584 0.112 0.000 1.181 95 A CA 1.283 53.423 52.037 0.171 0.000 0.627 95 A CB -0.606 18.592 19.000 0.330 0.000 0.818 95 A HN 0.320 nan 8.150 nan 0.000 0.445 96 L N -0.927 120.334 121.223 0.064 0.000 2.131 96 L HA -0.075 4.262 4.340 -0.005 0.000 0.206 96 L C 2.510 179.552 176.870 0.287 0.000 1.087 96 L CA 0.607 55.500 54.840 0.087 0.000 0.767 96 L CB -0.412 41.725 42.059 0.130 0.000 0.917 96 L HN 0.356 nan 8.230 nan 0.000 0.441 97 L N -0.482 120.923 121.223 0.303 0.000 2.056 97 L HA -0.167 4.170 4.340 -0.005 0.000 0.207 97 L C 2.452 179.448 176.870 0.210 0.000 1.078 97 L CA 1.339 56.334 54.840 0.259 0.000 0.749 97 L CB -0.344 41.862 42.059 0.246 0.000 0.901 97 L HN 0.193 nan 8.230 nan 0.000 0.433 98 R N -0.994 119.627 120.500 0.202 0.000 2.310 98 R HA -0.000 4.336 4.340 -0.005 0.000 0.202 98 R C -0.030 176.444 176.300 0.290 0.000 0.933 98 R CA -0.220 55.996 56.100 0.194 0.000 1.054 98 R CB 0.061 30.448 30.300 0.144 0.000 0.985 98 R HN 0.043 nan 8.270 nan 0.000 0.489 99 F N 2.338 122.341 119.950 0.090 0.000 2.891 99 F HA -0.323 4.200 4.527 -0.005 0.000 0.272 99 F C -0.265 175.610 175.800 0.125 0.000 1.004 99 F CA 1.087 59.146 58.000 0.099 0.000 0.938 99 F CB -0.999 38.065 39.000 0.105 0.000 0.939 99 F HN 0.259 nan 8.300 nan 0.000 0.833 100 Q N -0.020 119.844 119.800 0.107 0.000 2.527 100 Q HA 0.566 4.903 4.340 -0.005 0.000 0.280 100 Q C 0.313 176.389 176.000 0.125 0.000 0.977 100 Q CA -0.802 55.062 55.803 0.100 0.000 0.837 100 Q CB 1.637 30.451 28.738 0.128 0.000 1.454 100 Q HN 1.073 nan 8.270 nan 0.000 0.387 101 G N 1.303 110.173 108.800 0.116 0.000 2.386 101 G HA2 -0.284 3.672 3.960 -0.005 0.000 0.295 101 G HA3 -0.284 3.672 3.960 -0.005 0.000 0.295 101 G C -0.996 174.035 174.900 0.220 0.000 0.979 101 G CA 0.694 45.874 45.100 0.133 0.000 1.193 101 G HN 0.560 nan 8.290 nan 0.000 0.508 102 F N 1.966 121.935 119.950 0.032 0.000 2.427 102 F HA 0.659 5.183 4.527 -0.006 0.000 0.348 102 F C -0.239 175.600 175.800 0.064 0.000 1.125 102 F CA -1.835 56.205 58.000 0.068 0.000 0.989 102 F CB 1.604 40.606 39.000 0.004 0.000 1.165 102 F HN 0.238 nan 8.300 nan 0.000 0.442 103 H N 7.461 126.254 119.070 -0.462 0.000 2.699 103 H HA 0.340 4.893 4.556 -0.005 0.000 0.256 103 H C -2.823 172.213 175.328 -0.488 0.000 1.376 103 H CA -2.125 53.654 56.048 -0.448 0.000 1.549 103 H CB 1.030 30.677 29.762 -0.192 0.000 1.686 103 H HN 0.411 nan 8.280 nan 0.000 0.550 104 P HA 0.203 nan 4.420 nan 0.000 0.271 104 P C -2.828 174.333 177.300 -0.232 0.000 1.216 104 P CA -1.432 61.387 63.100 -0.469 0.000 0.776 104 P CB 0.718 32.033 31.700 -0.642 0.000 0.881 105 P HA 0.058 nan 4.420 nan 0.000 0.264 105 P C 1.105 178.299 177.300 -0.176 0.000 1.193 105 P CA 1.186 64.197 63.100 -0.148 0.000 0.763 105 P CB -0.081 31.561 31.700 -0.097 0.000 0.810 106 G N 1.845 110.551 108.800 -0.157 0.000 2.189 106 G HA2 -0.155 3.802 3.960 -0.005 0.000 0.267 106 G HA3 -0.155 3.802 3.960 -0.005 0.000 0.267 106 G C 0.551 175.226 174.900 -0.376 0.000 0.975 106 G CA 0.060 45.054 45.100 -0.176 0.000 0.644 106 G HN 0.897 nan 8.290 nan 0.000 0.537 107 G N -1.153 107.387 108.800 -0.434 0.000 3.217 107 G HA2 0.667 4.624 3.960 -0.005 0.000 0.213 107 G HA3 0.667 4.624 3.960 -0.005 0.000 0.213 107 G C -0.695 173.948 174.900 -0.430 0.000 1.294 107 G CA -0.402 44.243 45.100 -0.758 0.000 0.987 107 G HN 0.330 nan 8.290 nan 0.000 0.584 108 E N 0.065 119.977 120.200 -0.479 0.000 2.204 108 E HA 0.436 4.782 4.350 -0.005 0.000 0.276 108 E C -0.020 176.281 176.600 -0.499 0.000 0.974 108 E CA -0.419 55.754 56.400 -0.379 0.000 0.815 108 E CB 1.736 31.277 29.700 -0.266 0.000 1.119 108 E HN 0.513 nan 8.360 nan 0.000 0.393 109 S N 1.914 117.214 115.700 -0.666 0.000 2.603 109 S HA 0.068 4.534 4.470 -0.005 0.000 0.268 109 S C 0.913 175.387 174.600 -0.210 0.000 1.317 109 S CA -0.663 57.157 58.200 -0.633 0.000 1.012 109 S CB 0.990 63.746 63.200 -0.739 0.000 0.926 109 S HN 0.551 nan 8.310 nan 0.000 0.539 110 L N 2.112 123.299 121.223 -0.061 0.000 2.131 110 L HA -0.025 4.311 4.340 -0.005 0.000 0.210 110 L C 2.428 179.302 176.870 0.007 0.000 1.092 110 L CA 1.874 56.707 54.840 -0.011 0.000 0.759 110 L CB -1.146 40.851 42.059 -0.105 0.000 0.903 110 L HN 0.854 nan 8.230 nan 0.000 0.435 111 S N -0.273 115.415 115.700 -0.019 0.000 2.368 111 S HA -0.143 4.324 4.470 -0.005 0.000 0.225 111 S C 2.080 176.679 174.600 -0.002 0.000 1.030 111 S CA 1.132 59.337 58.200 0.007 0.000 0.999 111 S CB -0.556 62.652 63.200 0.013 0.000 0.844 111 S HN 0.672 nan 8.310 nan 0.000 0.459 112 A N 0.803 123.606 122.820 -0.030 0.000 1.930 112 A HA -0.012 4.305 4.320 -0.005 0.000 0.217 112 A C 1.872 179.470 177.584 0.024 0.000 1.175 112 A CA 1.158 53.187 52.037 -0.013 0.000 0.627 112 A CB -0.743 18.227 19.000 -0.050 0.000 0.815 112 A HN 0.491 nan 8.150 nan 0.000 0.443 113 F N 0.906 120.774 119.950 -0.136 0.000 2.102 113 F HA -0.190 4.333 4.527 -0.006 0.000 0.298 113 F C 2.380 178.055 175.800 -0.207 0.000 1.105 113 F CA 2.185 60.099 58.000 -0.143 0.000 1.239 113 F CB -0.675 38.226 39.000 -0.164 0.000 0.991 113 F HN 0.323 nan 8.300 nan 0.000 0.474 114 Q N -0.065 119.516 119.800 -0.364 0.000 2.050 114 Q HA -0.266 4.071 4.340 -0.005 0.000 0.202 114 Q C 2.263 177.928 176.000 -0.557 0.000 0.980 114 Q CA 1.994 57.378 55.803 -0.699 0.000 0.840 114 Q CB -0.447 28.151 28.738 -0.232 0.000 0.898 114 Q HN 0.643 nan 8.270 nan 0.000 0.424 115 E N 1.051 121.153 120.200 -0.163 0.000 2.085 115 E HA -0.280 4.066 4.350 -0.005 0.000 0.194 115 E C 2.067 178.633 176.600 -0.057 0.000 0.994 115 E CA 1.302 57.692 56.400 -0.016 0.000 0.801 115 E CB -0.012 29.706 29.700 0.030 0.000 0.743 115 E HN 0.196 nan 8.360 nan 0.000 0.453 116 R N 0.102 120.535 120.500 -0.112 0.000 2.080 116 R HA -0.145 4.192 4.340 -0.005 0.000 0.236 116 R C 2.249 178.469 176.300 -0.134 0.000 1.137 116 R CA 1.859 57.915 56.100 -0.074 0.000 0.943 116 R CB -0.435 29.847 30.300 -0.029 0.000 0.846 116 R HN 0.132 nan 8.270 nan 0.000 0.431 117 V N 0.677 120.358 119.914 -0.388 0.000 2.295 117 V HA -0.212 3.905 4.120 -0.005 0.000 0.246 117 V C 2.148 178.137 176.094 -0.175 0.000 1.049 117 V CA 1.771 63.820 62.300 -0.418 0.000 1.024 117 V CB -0.617 30.706 31.823 -0.834 0.000 0.648 117 V HN 0.258 nan 8.190 nan 0.000 0.447 118 F N 0.350 120.252 119.950 -0.081 0.000 2.234 118 F HA -0.021 4.503 4.527 -0.006 0.000 0.299 118 F C 2.471 178.296 175.800 0.042 0.000 1.087 118 F CA 1.267 59.275 58.000 0.014 0.000 1.340 118 F CB -0.895 38.181 39.000 0.127 0.000 1.031 118 F HN 0.055 nan 8.300 nan 0.000 0.500 119 R N -0.313 120.297 120.500 0.183 0.000 2.092 119 R HA -0.191 4.146 4.340 -0.005 0.000 0.231 119 R C 2.301 178.632 176.300 0.050 0.000 1.119 119 R CA 1.288 57.456 56.100 0.112 0.000 0.970 119 R CB -0.679 29.672 30.300 0.086 0.000 0.864 119 R HN 0.243 nan 8.270 nan 0.000 0.440 120 F N 1.236 121.131 119.950 -0.091 0.000 2.102 120 F HA -0.135 4.389 4.527 -0.006 0.000 0.298 120 F C 1.724 177.389 175.800 -0.224 0.000 1.105 120 F CA 1.480 59.365 58.000 -0.192 0.000 1.239 120 F CB -0.197 38.664 39.000 -0.231 0.000 0.991 120 F HN -0.026 nan 8.300 nan 0.000 0.474 121 L N 0.068 121.210 121.223 -0.136 0.000 2.083 121 L HA -0.191 4.145 4.340 -0.005 0.000 0.209 121 L C 2.561 179.336 176.870 -0.159 0.000 1.083 121 L CA 1.589 56.263 54.840 -0.277 0.000 0.752 121 L CB -0.923 40.865 42.059 -0.451 0.000 0.899 121 L HN 0.208 nan 8.230 nan 0.000 0.433 122 E N 0.895 121.095 120.200 0.000 0.000 2.153 122 E HA -0.177 4.169 4.350 -0.005 0.000 0.194 122 E C 2.006 178.556 176.600 -0.084 0.000 0.988 122 E CA 1.352 57.781 56.400 0.049 0.000 0.811 122 E CB -0.013 29.737 29.700 0.085 0.000 0.746 122 E HN 0.461 nan 8.360 nan 0.000 0.466 123 G N 0.729 109.397 108.800 -0.219 0.000 2.650 123 G HA2 -0.017 3.940 3.960 -0.005 0.000 0.214 123 G HA3 -0.017 3.940 3.960 -0.005 0.000 0.214 123 G C 0.889 175.583 174.900 -0.344 0.000 1.136 123 G CA -0.278 44.659 45.100 -0.271 0.000 0.789 123 G HN 0.126 nan 8.290 nan 0.000 0.536 124 L N 0.996 121.960 121.223 -0.432 0.000 2.462 124 L HA 0.141 4.478 4.340 -0.005 0.000 0.272 124 L C 1.315 178.087 176.870 -0.164 0.000 1.166 124 L CA -0.494 54.112 54.840 -0.389 0.000 0.880 124 L CB 0.981 42.795 42.059 -0.408 0.000 1.142 124 L HN -0.029 nan 8.230 nan 0.000 0.473 125 K N 2.616 122.955 120.400 -0.102 0.000 2.361 125 K HA 0.317 4.634 4.320 -0.005 0.000 0.196 125 K C 0.268 176.874 176.600 0.010 0.000 1.039 125 K CA 0.331 56.600 56.287 -0.029 0.000 1.001 125 K CB 0.518 33.014 32.500 -0.006 0.000 0.795 125 K HN 0.684 nan 8.250 nan 0.000 0.495 126 A N 1.076 123.914 122.820 0.030 0.000 2.599 126 A HA 0.550 4.867 4.320 -0.005 0.000 0.290 126 A C -2.890 174.748 177.584 0.090 0.000 1.101 126 A CA -1.318 50.756 52.037 0.062 0.000 0.674 126 A CB 0.747 19.790 19.000 0.073 0.000 1.277 126 A HN -0.184 nan 8.150 nan 0.000 0.419 127 P HA 0.372 nan 4.420 nan 0.000 0.263 127 P C -0.291 177.111 177.300 0.170 0.000 1.175 127 P CA 1.028 64.213 63.100 0.141 0.000 0.761 127 P CB 0.665 32.452 31.700 0.144 0.000 0.794 128 A N 2.281 125.221 122.820 0.199 0.000 2.599 128 A HA 0.610 4.926 4.320 -0.005 0.000 0.290 128 A C -1.390 176.308 177.584 0.190 0.000 1.101 128 A CA -0.523 51.654 52.037 0.234 0.000 0.674 128 A CB 1.092 20.334 19.000 0.404 0.000 1.277 128 A HN 0.257 nan 8.150 nan 0.000 0.419 129 V N 1.110 121.083 119.914 0.098 0.000 2.398 129 V HA 0.505 4.622 4.120 -0.005 0.000 0.286 129 V C -0.610 175.428 176.094 -0.093 0.000 1.026 129 V CA -0.239 61.997 62.300 -0.106 0.000 0.868 129 V CB 1.094 32.646 31.823 -0.452 0.000 0.982 129 V HN 0.628 nan 8.190 nan 0.000 0.443 130 L N 5.196 126.323 121.223 -0.160 0.000 2.316 130 L HA 0.553 4.889 4.340 -0.005 0.000 0.280 130 L C -0.978 175.728 176.870 -0.273 0.000 1.006 130 L CA -0.271 54.537 54.840 -0.053 0.000 0.836 130 L CB 1.239 43.324 42.059 0.044 0.000 1.221 130 L HN 0.442 nan 8.230 nan 0.000 0.418 131 F N 2.045 121.990 119.950 -0.008 0.000 2.413 131 F HA 0.471 4.994 4.527 -0.007 0.000 0.359 131 F C 0.829 176.606 175.800 -0.040 0.000 1.122 131 F CA 0.213 58.188 58.000 -0.043 0.000 1.160 131 F CB 1.487 40.452 39.000 -0.059 0.000 1.146 131 F HN 0.479 nan 8.300 nan 0.000 0.514 132 T N 1.994 116.565 114.554 0.028 0.000 2.565 132 T HA 0.426 4.773 4.350 -0.005 0.000 0.253 132 T C -1.036 173.569 174.700 -0.159 0.000 0.868 132 T CA -0.482 61.615 62.100 -0.005 0.000 1.213 132 T CB 0.718 69.628 68.868 0.069 0.000 1.518 132 T HN 0.502 nan 8.240 nan 0.000 0.474 133 H N -1.152 118.012 119.070 0.157 0.000 2.771 133 H HA 0.398 4.951 4.556 -0.005 0.000 0.367 133 H C 1.278 176.650 175.328 0.073 0.000 1.172 133 H CA -0.207 55.938 56.048 0.161 0.000 1.186 133 H CB 1.575 31.496 29.762 0.265 0.000 1.790 133 H HN 0.825 nan 8.280 nan 0.000 0.556 134 G N 0.417 109.301 108.800 0.139 0.000 2.469 134 G HA2 -0.284 3.672 3.960 -0.005 0.000 0.219 134 G HA3 -0.284 3.672 3.960 -0.005 0.000 0.219 134 G C 1.592 176.585 174.900 0.154 0.000 1.150 134 G CA 0.942 46.092 45.100 0.083 0.000 0.763 134 G HN 0.671 nan 8.290 nan 0.000 0.561 135 G N 0.004 108.952 108.800 0.247 0.000 2.422 135 G HA2 -0.056 3.900 3.960 -0.005 0.000 0.218 135 G HA3 -0.056 3.900 3.960 -0.005 0.000 0.218 135 G C 1.735 176.939 174.900 0.507 0.000 1.140 135 G CA 1.104 46.406 45.100 0.336 0.000 0.775 135 G HN 0.348 nan 8.290 nan 0.000 0.545 136 V N 0.502 120.684 119.914 0.447 0.000 2.323 136 V HA -0.134 3.983 4.120 -0.005 0.000 0.244 136 V C 2.987 179.143 176.094 0.103 0.000 1.041 136 V CA 1.314 63.771 62.300 0.261 0.000 1.025 136 V CB -0.280 31.654 31.823 0.185 0.000 0.656 136 V HN 0.235 nan 8.190 nan 0.000 0.451 137 V N 0.109 120.074 119.914 0.084 0.000 2.407 137 V HA -0.269 3.847 4.120 -0.005 0.000 0.248 137 V C 2.557 178.655 176.094 0.005 0.000 1.055 137 V CA 2.375 64.684 62.300 0.014 0.000 1.049 137 V CB -0.804 31.014 31.823 -0.009 0.000 0.662 137 V HN 0.490 nan 8.190 nan 0.000 0.455 138 R N 0.187 120.693 120.500 0.011 0.000 2.081 138 R HA -0.154 4.183 4.340 -0.005 0.000 0.235 138 R C 2.336 178.536 176.300 -0.167 0.000 1.131 138 R CA 1.627 57.657 56.100 -0.118 0.000 0.960 138 R CB -0.449 29.743 30.300 -0.180 0.000 0.856 138 R HN 0.481 nan 8.270 nan 0.000 0.436 139 A N 0.204 123.049 122.820 0.042 0.000 1.908 139 A HA -0.120 4.197 4.320 -0.005 0.000 0.218 139 A C 2.254 180.018 177.584 0.300 0.000 1.181 139 A CA 1.667 53.842 52.037 0.230 0.000 0.627 139 A CB -0.565 18.570 19.000 0.226 0.000 0.818 139 A HN 0.237 nan 8.150 nan 0.000 0.445 140 V N 0.034 120.069 119.914 0.202 0.000 2.270 140 V HA -0.239 3.877 4.120 -0.005 0.000 0.245 140 V C 2.582 178.799 176.094 0.205 0.000 1.043 140 V CA 1.946 64.381 62.300 0.225 0.000 1.014 140 V CB -0.737 31.082 31.823 -0.006 0.000 0.645 140 V HN 0.571 nan 8.190 nan 0.000 0.447 141 L N -0.628 120.642 121.223 0.078 0.000 2.046 141 L HA -0.180 4.156 4.340 -0.005 0.000 0.208 141 L C 2.789 179.676 176.870 0.027 0.000 1.077 141 L CA 1.672 56.533 54.840 0.036 0.000 0.747 141 L CB -0.598 41.446 42.059 -0.024 0.000 0.896 141 L HN 0.241 nan 8.230 nan 0.000 0.432 142 R N -0.139 120.357 120.500 -0.007 0.000 2.096 142 R HA -0.113 4.223 4.340 -0.005 0.000 0.235 142 R C 2.373 178.715 176.300 0.070 0.000 1.127 142 R CA 1.242 57.334 56.100 -0.014 0.000 0.968 142 R CB -0.424 29.804 30.300 -0.121 0.000 0.861 142 R HN 0.342 nan 8.270 nan 0.000 0.440 143 A N 0.889 123.800 122.820 0.151 0.000 2.015 143 A HA -0.060 4.257 4.320 -0.005 0.000 0.219 143 A C 1.840 179.439 177.584 0.027 0.000 1.163 143 A CA 0.962 53.071 52.037 0.118 0.000 0.646 143 A CB -0.222 18.868 19.000 0.150 0.000 0.806 143 A HN 0.190 nan 8.150 nan 0.000 0.448 144 L N -0.983 120.274 121.223 0.058 0.000 2.629 144 L HA 0.228 4.564 4.340 -0.005 0.000 0.230 144 L C 1.463 178.325 176.870 -0.013 0.000 1.151 144 L CA 0.406 55.246 54.840 0.001 0.000 0.924 144 L CB -0.242 41.844 42.059 0.044 0.000 1.137 144 L HN 0.542 nan 8.230 nan 0.000 0.457 145 G N 0.387 109.186 108.800 -0.003 0.000 2.147 145 G HA2 -0.236 3.721 3.960 -0.005 0.000 0.244 145 G HA3 -0.236 3.721 3.960 -0.005 0.000 0.244 145 G C 0.011 174.904 174.900 -0.013 0.000 1.005 145 G CA 0.069 45.164 45.100 -0.008 0.000 0.713 145 G HN 0.487 nan 8.290 nan 0.000 0.515 146 E N -0.559 119.633 120.200 -0.015 0.000 2.359 146 E HA 0.424 4.771 4.350 -0.005 0.000 0.266 146 E C -0.813 175.764 176.600 -0.038 0.000 0.920 146 E CA -1.063 55.323 56.400 -0.025 0.000 0.788 146 E CB 1.372 31.056 29.700 -0.026 0.000 1.279 146 E HN 0.163 nan 8.360 nan 0.000 0.438 147 D N -0.271 120.104 120.400 -0.042 0.000 2.458 147 D HA 0.087 4.724 4.640 -0.005 0.000 0.243 147 D C 0.634 176.892 176.300 -0.071 0.000 1.146 147 D CA 0.389 54.355 54.000 -0.056 0.000 0.877 147 D CB 0.690 41.463 40.800 -0.046 0.000 1.176 147 D HN 0.547 nan 8.370 nan 0.000 0.461 148 G N 3.475 112.212 108.800 -0.105 0.000 3.284 148 G HA2 0.140 4.097 3.960 -0.005 0.000 0.236 148 G HA3 0.140 4.097 3.960 -0.005 0.000 0.236 148 G C 0.310 175.151 174.900 -0.099 0.000 1.158 148 G CA -0.296 44.736 45.100 -0.114 0.000 0.774 148 G HN 0.442 nan 8.290 nan 0.000 0.545 149 L N 1.775 122.946 121.223 -0.088 0.000 2.290 149 L HA 0.552 4.889 4.340 -0.005 0.000 0.284 149 L C 0.006 176.839 176.870 -0.062 0.000 1.078 149 L CA -0.798 53.995 54.840 -0.078 0.000 0.815 149 L CB 1.420 43.428 42.059 -0.085 0.000 1.162 149 L HN -0.018 nan 8.230 nan 0.000 0.435 150 V N 1.618 121.498 119.914 -0.057 0.000 2.962 150 V HA 0.683 4.800 4.120 -0.005 0.000 0.313 150 V C -2.653 173.412 176.094 -0.047 0.000 1.099 150 V CA -2.358 59.913 62.300 -0.048 0.000 0.971 150 V CB 1.745 33.539 31.823 -0.047 0.000 1.028 150 V HN 0.486 nan 8.190 nan 0.000 0.430 151 P HA 0.406 nan 4.420 nan 0.000 0.272 151 P C -2.792 174.486 177.300 -0.036 0.000 1.223 151 P CA -1.214 61.868 63.100 -0.030 0.000 0.784 151 P CB -0.247 31.444 31.700 -0.015 0.000 0.923 152 P HA 0.095 nan 4.420 nan 0.000 0.268 152 P C 0.780 178.075 177.300 -0.009 0.000 1.205 152 P CA 0.963 64.036 63.100 -0.045 0.000 0.771 152 P CB 0.191 31.887 31.700 -0.007 0.000 0.858 153 G N 1.202 109.999 108.800 -0.004 0.000 2.153 153 G HA2 -0.210 3.746 3.960 -0.005 0.000 0.252 153 G HA3 -0.210 3.746 3.960 -0.005 0.000 0.252 153 G C 0.286 175.210 174.900 0.041 0.000 0.994 153 G CA 0.431 45.556 45.100 0.043 0.000 0.698 153 G HN 0.792 nan 8.290 nan 0.000 0.521 154 S N -1.073 114.635 115.700 0.014 0.000 2.739 154 S HA 0.978 5.444 4.470 -0.005 0.000 0.306 154 S C 0.020 174.628 174.600 0.014 0.000 1.115 154 S CA 0.349 58.561 58.200 0.020 0.000 0.985 154 S CB 2.697 65.899 63.200 0.003 0.000 1.133 154 S HN 1.952 nan 8.310 nan 0.000 0.541 155 A N 0.007 122.846 122.820 0.031 0.000 2.527 155 A HA 0.876 5.192 4.320 -0.005 0.000 0.293 155 A C -0.639 176.932 177.584 -0.021 0.000 1.117 155 A CA -0.490 51.565 52.037 0.029 0.000 0.723 155 A CB 1.477 20.561 19.000 0.140 0.000 1.313 155 A HN 2.053 nan 8.150 nan 0.000 0.411 156 V N -2.282 117.580 119.914 -0.086 0.000 2.808 156 V HA 0.925 5.042 4.120 -0.005 0.000 0.308 156 V C -0.249 175.621 176.094 -0.373 0.000 1.099 156 V CA -0.287 61.895 62.300 -0.197 0.000 0.920 156 V CB 1.083 32.824 31.823 -0.136 0.000 1.014 156 V HN 2.069 nan 8.190 nan 0.000 0.425 157 A N 3.978 126.415 122.820 -0.640 0.000 2.330 157 A HA 0.996 5.313 4.320 -0.005 0.000 0.327 157 A C -0.210 177.105 177.584 -0.449 0.000 1.155 157 A CA -0.182 51.303 52.037 -0.921 0.000 0.803 157 A CB 1.583 19.524 19.000 -1.765 0.000 1.208 157 A HN 2.363 nan 8.150 nan 0.000 0.477 158 V N -0.584 119.163 119.914 -0.278 0.000 3.040 158 V HA 0.741 4.858 4.120 -0.005 0.000 0.312 158 V C -1.068 175.018 176.094 -0.013 0.000 1.115 158 V CA -0.853 61.394 62.300 -0.089 0.000 0.998 158 V CB 2.126 33.977 31.823 0.047 0.000 1.042 158 V HN 0.767 nan 8.190 nan 0.000 0.433 159 D N 3.308 123.720 120.400 0.020 0.000 2.485 159 D HA 0.182 4.819 4.640 -0.005 0.000 0.221 159 D C -0.525 175.825 176.300 0.084 0.000 1.112 159 D CA -0.416 53.608 54.000 0.039 0.000 0.911 159 D CB 0.569 41.364 40.800 -0.008 0.000 1.019 159 D HN 0.780 nan 8.370 nan 0.000 0.516 160 W N 5.991 127.254 121.300 -0.061 0.000 2.238 160 W HA 0.293 4.950 4.660 -0.006 0.000 0.321 160 W C -2.157 174.322 176.519 -0.068 0.000 1.293 160 W CA -1.831 55.474 57.345 -0.066 0.000 1.204 160 W CB 1.629 31.057 29.460 -0.053 0.000 1.167 160 W HN 0.350 nan 8.180 nan 0.000 0.553 161 P HA 0.283 nan 4.420 nan 0.000 0.228 161 P C 0.020 176.893 177.300 -0.712 0.000 1.873 161 P CA -0.029 62.164 63.100 -1.512 0.000 1.033 161 P CB 0.429 31.053 31.700 -1.793 0.000 1.707 162 R N 0.764 121.045 120.500 -0.365 0.000 2.167 162 R HA 0.242 4.579 4.340 -0.005 0.000 0.195 162 R C 0.801 177.017 176.300 -0.140 0.000 1.027 162 R CA 0.404 56.369 56.100 -0.225 0.000 1.114 162 R CB 0.371 30.577 30.300 -0.157 0.000 1.075 162 R HN 0.263 nan 8.270 nan 0.000 0.538 163 R N -0.734 119.716 120.500 -0.083 0.000 2.712 163 R HA 0.381 4.718 4.340 -0.005 0.000 0.272 163 R C -1.363 174.920 176.300 -0.029 0.000 1.032 163 R CA -0.858 55.211 56.100 -0.052 0.000 0.874 163 R CB 1.143 31.410 30.300 -0.056 0.000 1.256 163 R HN -0.209 nan 8.270 nan 0.000 0.468 164 V N 2.664 122.556 119.914 -0.036 0.000 2.546 164 V HA 0.195 4.312 4.120 -0.005 0.000 0.284 164 V C 0.989 177.033 176.094 -0.083 0.000 1.050 164 V CA -0.395 61.871 62.300 -0.056 0.000 0.981 164 V CB 1.197 32.988 31.823 -0.053 0.000 0.990 164 V HN 0.672 nan 8.190 nan 0.000 0.474 165 L N 4.446 125.590 121.223 -0.131 0.000 2.269 165 L HA 0.399 4.735 4.340 -0.005 0.000 0.200 165 L C 0.364 177.144 176.870 -0.150 0.000 1.069 165 L CA 0.753 55.510 54.840 -0.139 0.000 0.804 165 L CB 0.538 42.490 42.059 -0.179 0.000 0.987 165 L HN 0.496 nan 8.230 nan 0.000 0.468 166 V N -0.349 119.435 119.914 -0.217 0.000 3.167 166 V HA 0.421 4.538 4.120 -0.005 0.000 0.293 166 V C -1.604 174.376 176.094 -0.189 0.000 1.379 166 V CA -0.655 61.538 62.300 -0.178 0.000 1.019 166 V CB 2.594 34.315 31.823 -0.170 0.000 1.115 166 V HN 0.150 nan 8.190 nan 0.000 0.442 167 R N 3.804 124.240 120.500 -0.107 0.000 2.437 167 R HA 0.703 5.039 4.340 -0.005 0.000 0.310 167 R C -1.602 174.678 176.300 -0.033 0.000 0.955 167 R CA -0.758 55.295 56.100 -0.079 0.000 0.851 167 R CB 2.058 32.324 30.300 -0.057 0.000 1.161 167 R HN 0.500 nan 8.270 nan 0.000 0.446 168 L N 2.288 123.509 121.223 -0.003 0.000 2.343 168 L HA 0.667 5.003 4.340 -0.005 0.000 0.278 168 L C -1.226 175.670 176.870 0.044 0.000 0.996 168 L CA -0.268 54.600 54.840 0.048 0.000 0.831 168 L CB 1.725 43.860 42.059 0.127 0.000 1.232 168 L HN 0.788 nan 8.230 nan 0.000 0.413 169 A N 6.049 128.889 122.820 0.034 0.000 2.355 169 A HA 0.853 5.169 4.320 -0.005 0.000 0.317 169 A C -1.384 176.221 177.584 0.035 0.000 1.094 169 A CA -0.550 51.505 52.037 0.029 0.000 0.764 169 A CB 1.051 20.059 19.000 0.013 0.000 1.230 169 A HN 0.706 nan 8.150 nan 0.000 0.448 170 L N 1.707 122.952 121.223 0.038 0.000 2.342 170 L HA 0.531 4.868 4.340 -0.005 0.000 0.271 170 L C -0.747 176.141 176.870 0.030 0.000 1.008 170 L CA -0.986 53.877 54.840 0.038 0.000 0.818 170 L CB 2.085 44.173 42.059 0.048 0.000 1.296 170 L HN 0.640 nan 8.230 nan 0.000 0.427 171 D N 0.000 120.416 120.400 0.027 0.000 6.856 171 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 171 D CA 0.000 54.014 54.000 0.023 0.000 0.868 171 D CB 0.000 40.811 40.800 0.018 0.000 0.688 171 D HN 0.000 nan 8.370 nan 0.000 0.683