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 1fpo_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDYFTLFGLP ARYQLDTQAL SLRFQDLQRQ XXXXXXXXXX XXXXLAAVQQ DATA SEQUENCE SATINQAWQT LRHPLMRAEY LLSLHGFDLA SEQHTVRDTA FLMEQLELRE DATA SEQUENCE ELDEIEQAKD EARLESFIKR VKKMFDTRHQ LMVEQLDNET WDAAADTCRK DATA SEQUENCE LRFLDKLRSS AEQLEEKLLD F 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 0.000 176.390 176.300 0.149 0.000 1.140 1 M CA 0.000 55.366 55.300 0.110 0.000 0.988 1 M CB 0.000 32.673 32.600 0.122 0.000 1.302 2 D N 0.926 121.423 120.400 0.161 0.000 2.382 2 D HA 0.201 4.842 4.640 0.002 0.000 0.240 2 D C 0.467 176.981 176.300 0.357 0.000 1.146 2 D CA -0.039 54.092 54.000 0.219 0.000 0.897 2 D CB 0.524 41.466 40.800 0.238 0.000 1.197 2 D HN 0.628 nan 8.370 nan 0.000 0.432 3 Y N -0.359 120.091 120.300 0.249 0.000 2.193 3 Y HA -0.269 4.282 4.550 0.002 0.000 0.285 3 Y C 1.823 177.759 175.900 0.061 0.000 1.166 3 Y CA 0.212 58.311 58.100 -0.002 0.000 1.181 3 Y CB -0.302 37.836 38.460 -0.538 0.000 0.976 3 Y HN 0.353 nan 8.280 nan 0.000 0.520 4 F N -0.064 120.119 119.950 0.387 0.000 2.075 4 F HA -0.234 4.294 4.527 0.002 0.000 0.297 4 F C 2.542 178.507 175.800 0.276 0.000 1.113 4 F CA 1.744 59.905 58.000 0.270 0.000 1.218 4 F CB -1.257 37.870 39.000 0.212 0.000 0.984 4 F HN -0.138 nan 8.300 nan 0.000 0.472 5 T N 0.736 115.551 114.554 0.435 0.000 2.720 5 T HA -0.213 4.138 4.350 0.002 0.000 0.268 5 T C 1.988 176.848 174.700 0.267 0.000 1.037 5 T CA 1.292 63.566 62.100 0.290 0.000 1.144 5 T CB -0.633 68.365 68.868 0.216 0.000 0.864 5 T HN 0.092 nan 8.240 nan 0.000 0.444 6 L N 0.250 121.663 121.223 0.317 0.000 2.187 6 L HA 0.011 4.352 4.340 0.002 0.000 0.213 6 L C 0.904 177.860 176.870 0.144 0.000 1.100 6 L CA 1.671 56.655 54.840 0.241 0.000 0.765 6 L CB -0.582 41.676 42.059 0.331 0.000 0.904 6 L HN 0.196 nan 8.230 nan 0.000 0.437 7 F N 0.071 120.093 119.950 0.121 0.000 2.750 7 F HA 0.438 4.967 4.527 0.002 0.000 0.297 7 F C 1.651 177.520 175.800 0.114 0.000 1.138 7 F CA -0.193 57.871 58.000 0.107 0.000 1.346 7 F CB -0.499 38.563 39.000 0.103 0.000 0.965 7 F HN 0.090 nan 8.300 nan 0.000 0.514 8 G N 1.388 110.323 108.800 0.226 0.000 2.341 8 G HA2 -0.298 3.664 3.960 0.002 0.000 0.292 8 G HA3 -0.298 3.664 3.960 0.002 0.000 0.292 8 G C -0.161 174.857 174.900 0.196 0.000 1.021 8 G CA 0.251 45.453 45.100 0.170 0.000 0.905 8 G HN 0.375 nan 8.290 nan 0.000 0.508 9 L N 0.075 121.455 121.223 0.261 0.000 2.341 9 L HA 0.631 4.972 4.340 0.002 0.000 0.267 9 L C -1.734 175.275 176.870 0.232 0.000 1.009 9 L CA -2.601 52.390 54.840 0.252 0.000 0.819 9 L CB 2.371 44.626 42.059 0.326 0.000 1.323 9 L HN -0.064 nan 8.230 nan 0.000 0.425 10 P HA 0.122 nan 4.420 nan 0.000 0.276 10 P C -0.902 176.323 177.300 -0.126 0.000 1.252 10 P CA -0.548 62.576 63.100 0.040 0.000 0.802 10 P CB 1.016 32.727 31.700 0.019 0.000 1.035 11 A N 2.555 125.217 122.820 -0.264 0.000 3.037 11 A HA 0.216 4.537 4.320 0.002 0.000 0.272 11 A C 0.365 177.577 177.584 -0.620 0.000 1.723 11 A CA -0.146 51.424 52.037 -0.779 0.000 1.413 11 A CB -0.851 17.927 19.000 -0.368 0.000 1.112 11 A HN 0.268 nan 8.150 nan 0.000 0.606 12 R N -0.475 119.668 120.500 -0.595 0.000 2.807 12 R HA 0.256 4.597 4.340 0.002 0.000 0.276 12 R C 0.110 176.369 176.300 -0.068 0.000 0.979 12 R CA -0.660 55.322 56.100 -0.196 0.000 0.928 12 R CB 0.841 31.108 30.300 -0.054 0.000 1.191 12 R HN 0.581 nan 8.270 nan 0.000 0.471 13 Y N 1.718 122.016 120.300 -0.004 0.000 2.133 13 Y HA -0.080 4.472 4.550 0.003 0.000 0.287 13 Y C 0.514 176.486 175.900 0.120 0.000 1.134 13 Y CA 1.580 59.741 58.100 0.103 0.000 1.133 13 Y CB 0.508 39.004 38.460 0.059 0.000 0.987 13 Y HN 0.417 nan 8.280 nan 0.000 0.502 14 Q N 2.648 122.540 119.800 0.153 0.000 2.286 14 Q HA 0.267 4.609 4.340 0.002 0.000 0.265 14 Q C -0.720 175.304 176.000 0.039 0.000 1.080 14 Q CA 0.075 55.929 55.803 0.086 0.000 0.906 14 Q CB 0.370 29.188 28.738 0.134 0.000 1.227 14 Q HN 0.455 nan 8.270 nan 0.000 0.409 15 L N -0.793 120.433 121.223 0.004 0.000 2.403 15 L HA 0.684 5.026 4.340 0.002 0.000 0.253 15 L C -0.967 175.922 176.870 0.031 0.000 1.045 15 L CA -1.268 53.594 54.840 0.037 0.000 0.845 15 L CB 2.114 44.209 42.059 0.060 0.000 1.447 15 L HN 0.205 nan 8.230 nan 0.000 0.411 16 D N 1.062 121.493 120.400 0.051 0.000 2.411 16 D HA 0.168 4.809 4.640 0.002 0.000 0.225 16 D C 1.242 177.575 176.300 0.056 0.000 1.156 16 D CA 0.187 54.218 54.000 0.052 0.000 0.874 16 D CB 1.495 42.332 40.800 0.062 0.000 1.034 16 D HN 0.744 nan 8.370 nan 0.000 0.502 17 T N 0.308 114.885 114.554 0.038 0.000 2.897 17 T HA -0.238 4.113 4.350 0.002 0.000 0.271 17 T C 1.848 176.604 174.700 0.092 0.000 1.084 17 T CA 1.944 64.072 62.100 0.047 0.000 1.123 17 T CB -0.385 68.490 68.868 0.012 0.000 0.865 17 T HN 0.387 nan 8.240 nan 0.000 0.496 18 Q N 1.416 121.263 119.800 0.078 0.000 2.016 18 Q HA 0.352 4.693 4.340 0.002 0.000 0.200 18 Q C 2.752 178.812 176.000 0.100 0.000 0.978 18 Q CA 1.855 57.708 55.803 0.084 0.000 0.833 18 Q CB -1.384 27.390 28.738 0.061 0.000 0.895 18 Q HN 0.858 nan 8.270 nan 0.000 0.427 19 A N 0.017 122.894 122.820 0.095 0.000 1.969 19 A HA 0.100 4.421 4.320 0.002 0.000 0.218 19 A C 2.345 180.022 177.584 0.155 0.000 1.169 19 A CA 1.622 53.722 52.037 0.106 0.000 0.635 19 A CB -0.455 18.603 19.000 0.096 0.000 0.810 19 A HN 0.688 nan 8.150 nan 0.000 0.445 20 L N 0.956 122.281 121.223 0.171 0.000 2.012 20 L HA -0.196 4.146 4.340 0.002 0.000 0.210 20 L C 2.797 179.862 176.870 0.325 0.000 1.073 20 L CA 2.890 57.873 54.840 0.239 0.000 0.748 20 L CB -0.669 41.478 42.059 0.147 0.000 0.891 20 L HN 0.516 nan 8.230 nan 0.000 0.431 21 S N -1.258 114.609 115.700 0.279 0.000 2.383 21 S HA -0.173 4.298 4.470 0.002 0.000 0.227 21 S C 1.983 176.672 174.600 0.148 0.000 1.026 21 S CA 1.282 59.634 58.200 0.253 0.000 0.981 21 S CB -0.910 62.432 63.200 0.236 0.000 0.818 21 S HN 0.326 nan 8.310 nan 0.000 0.472 22 L N 1.668 122.960 121.223 0.116 0.000 2.046 22 L HA 0.066 4.407 4.340 0.002 0.000 0.208 22 L C 2.984 179.877 176.870 0.038 0.000 1.077 22 L CA 1.499 56.370 54.840 0.051 0.000 0.747 22 L CB -0.768 41.321 42.059 0.050 0.000 0.896 22 L HN 0.212 nan 8.230 nan 0.000 0.432 23 R N -1.282 119.285 120.500 0.112 0.000 2.081 23 R HA -0.146 4.195 4.340 0.002 0.000 0.235 23 R C 2.233 178.540 176.300 0.012 0.000 1.131 23 R CA 1.236 57.381 56.100 0.074 0.000 0.960 23 R CB -1.068 29.344 30.300 0.186 0.000 0.856 23 R HN 0.320 nan 8.270 nan 0.000 0.436 24 F N 2.277 122.212 119.950 -0.024 0.000 2.234 24 F HA -0.212 4.317 4.527 0.002 0.000 0.299 24 F C 2.629 178.280 175.800 -0.249 0.000 1.087 24 F CA 2.039 59.946 58.000 -0.156 0.000 1.340 24 F CB -0.683 38.133 39.000 -0.306 0.000 1.031 24 F HN 0.090 nan 8.300 nan 0.000 0.500 25 Q N 0.667 120.253 119.800 -0.358 0.000 2.079 25 Q HA -0.085 4.256 4.340 0.002 0.000 0.200 25 Q C 1.888 177.686 176.000 -0.336 0.000 0.974 25 Q CA 2.319 57.869 55.803 -0.422 0.000 0.840 25 Q CB -2.103 26.506 28.738 -0.216 0.000 0.898 25 Q HN 0.655 nan 8.270 nan 0.000 0.430 26 D N 0.669 120.936 120.400 -0.221 0.000 2.084 26 D HA -0.002 4.639 4.640 0.002 0.000 0.196 26 D C 2.122 178.295 176.300 -0.212 0.000 0.985 26 D CA 1.419 55.313 54.000 -0.176 0.000 0.826 26 D CB -0.426 40.304 40.800 -0.115 0.000 0.978 26 D HN 0.492 nan 8.370 nan 0.000 0.456 27 L N -0.133 120.942 121.223 -0.246 0.000 2.079 27 L HA -0.120 4.222 4.340 0.002 0.000 0.210 27 L C 3.577 180.282 176.870 -0.274 0.000 1.081 27 L CA 2.019 56.708 54.840 -0.252 0.000 0.752 27 L CB -0.948 40.928 42.059 -0.305 0.000 0.896 27 L HN 0.552 nan 8.230 nan 0.000 0.433 28 Q N 0.396 119.943 119.800 -0.423 0.000 1.993 28 Q HA -0.259 4.082 4.340 0.002 0.000 0.202 28 Q C 2.608 178.442 176.000 -0.277 0.000 0.984 28 Q CA 2.681 58.220 55.803 -0.441 0.000 0.837 28 Q CB -1.273 27.016 28.738 -0.748 0.000 0.902 28 Q HN 0.555 nan 8.270 nan 0.000 0.423 29 R N 1.327 121.673 120.500 -0.258 0.000 2.115 29 R HA -0.141 4.200 4.340 0.002 0.000 0.239 29 R C 1.999 178.217 176.300 -0.135 0.000 1.133 29 R CA 2.036 58.031 56.100 -0.175 0.000 0.935 29 R CB -1.462 28.745 30.300 -0.154 0.000 0.853 29 R HN 0.962 nan 8.270 nan 0.000 0.433 46 A N -0.091 122.732 122.820 0.004 0.000 1.972 46 A HA 0.346 4.667 4.320 0.002 0.000 0.219 46 A C 2.476 180.062 177.584 0.004 0.000 1.169 46 A CA 3.088 55.129 52.037 0.006 0.000 0.635 46 A CB -0.841 18.161 19.000 0.004 0.000 0.810 46 A HN 2.354 nan 8.150 nan 0.000 0.446 47 A N -0.412 122.407 122.820 -0.002 0.000 2.016 47 A HA 0.328 4.649 4.320 0.002 0.000 0.217 47 A C 2.259 179.840 177.584 -0.004 0.000 1.162 47 A CA 1.509 53.542 52.037 -0.007 0.000 0.662 47 A CB -1.030 17.962 19.000 -0.013 0.000 0.812 47 A HN 0.958 nan 8.150 nan 0.000 0.450 48 V N -0.982 118.932 119.914 0.000 0.000 2.229 48 V HA -0.129 3.992 4.120 0.002 0.000 0.243 48 V C 2.712 178.813 176.094 0.012 0.000 1.042 48 V CA 3.404 65.707 62.300 0.004 0.000 1.000 48 V CB -1.698 30.128 31.823 0.005 0.000 0.637 48 V HN 0.574 nan 8.190 nan 0.000 0.446 49 Q N -0.814 118.996 119.800 0.016 0.000 2.152 49 Q HA -0.352 3.990 4.340 0.002 0.000 0.206 49 Q C 2.182 178.200 176.000 0.030 0.000 0.985 49 Q CA 2.547 58.365 55.803 0.025 0.000 0.863 49 Q CB -0.739 28.014 28.738 0.026 0.000 0.904 49 Q HN 0.908 nan 8.270 nan 0.000 0.422 50 Q N -0.264 119.550 119.800 0.023 0.000 2.224 50 Q HA 0.026 4.367 4.340 0.002 0.000 0.203 50 Q C 2.350 178.362 176.000 0.021 0.000 0.970 50 Q CA 2.128 57.945 55.803 0.023 0.000 0.865 50 Q CB -0.530 28.213 28.738 0.009 0.000 0.922 50 Q HN 0.770 nan 8.270 nan 0.000 0.445 51 S N -0.186 115.523 115.700 0.015 0.000 2.357 51 S HA 0.064 4.535 4.470 0.002 0.000 0.221 51 S C 2.041 176.671 174.600 0.050 0.000 1.031 51 S CA 1.211 59.421 58.200 0.017 0.000 0.982 51 S CB -0.702 62.499 63.200 0.001 0.000 0.853 51 S HN 0.487 nan 8.310 nan 0.000 0.458 52 A N 0.697 123.545 122.820 0.047 0.000 1.969 52 A HA 0.038 4.359 4.320 0.002 0.000 0.218 52 A C 2.388 180.006 177.584 0.057 0.000 1.169 52 A CA 2.221 54.291 52.037 0.056 0.000 0.635 52 A CB -1.143 17.884 19.000 0.044 0.000 0.810 52 A HN 0.443 nan 8.150 nan 0.000 0.445 53 T N 0.391 114.979 114.554 0.057 0.000 2.867 53 T HA -0.065 4.286 4.350 0.002 0.000 0.268 53 T C 1.709 176.429 174.700 0.032 0.000 1.057 53 T CA 1.432 63.568 62.100 0.059 0.000 1.136 53 T CB -0.401 68.521 68.868 0.090 0.000 0.874 53 T HN 0.466 nan 8.240 nan 0.000 0.466 54 I N 1.531 122.148 120.570 0.079 0.000 2.286 54 I HA -0.170 4.001 4.170 0.002 0.000 0.248 54 I C 2.433 178.684 176.117 0.222 0.000 1.115 54 I CA 0.816 62.208 61.300 0.153 0.000 1.392 54 I CB -0.377 37.713 38.000 0.151 0.000 1.065 54 I HN 0.207 nan 8.210 nan 0.000 0.418 55 N N 0.946 119.758 118.700 0.187 0.000 2.062 55 N HA -0.224 4.518 4.740 0.002 0.000 0.191 55 N C 2.219 177.710 175.510 -0.032 0.000 1.042 55 N CA 1.985 55.126 53.050 0.152 0.000 0.845 55 N CB -0.749 37.841 38.487 0.172 0.000 1.024 55 N HN 0.467 nan 8.380 nan 0.000 0.424 56 Q N 1.175 120.915 119.800 -0.099 0.000 2.112 56 Q HA -0.084 4.257 4.340 0.002 0.000 0.206 56 Q C 2.257 177.913 176.000 -0.573 0.000 0.987 56 Q CA 2.283 57.950 55.803 -0.227 0.000 0.858 56 Q CB -1.199 27.464 28.738 -0.125 0.000 0.905 56 Q HN 0.538 nan 8.270 nan 0.000 0.420 57 A N -0.794 121.531 122.820 -0.825 0.000 1.877 57 A HA -0.075 4.246 4.320 0.002 0.000 0.216 57 A C 2.030 179.171 177.584 -0.739 0.000 1.186 57 A CA 1.725 52.974 52.037 -1.314 0.000 0.620 57 A CB -0.897 17.711 19.000 -0.654 0.000 0.822 57 A HN 0.915 nan 8.150 nan 0.000 0.443 58 W N 0.741 121.671 121.300 -0.616 0.000 2.355 58 W HA -0.188 4.474 4.660 0.003 0.000 0.309 58 W C 2.345 178.526 176.519 -0.562 0.000 1.206 58 W CA 1.994 58.916 57.345 -0.705 0.000 1.284 58 W CB -0.571 28.271 29.460 -1.030 0.000 1.145 58 W HN 0.472 nan 8.180 nan 0.000 0.502 59 Q N -0.864 118.599 119.800 -0.562 0.000 2.096 59 Q HA -0.197 4.144 4.340 0.002 0.000 0.204 59 Q C 2.058 177.781 176.000 -0.461 0.000 0.982 59 Q CA 2.488 57.933 55.803 -0.596 0.000 0.850 59 Q CB -0.722 27.812 28.738 -0.341 0.000 0.901 59 Q HN 0.226 nan 8.270 nan 0.000 0.422 60 T N 1.259 115.560 114.554 -0.422 0.000 2.821 60 T HA -0.063 4.289 4.350 0.002 0.000 0.267 60 T C 1.836 176.340 174.700 -0.327 0.000 1.046 60 T CA 0.812 62.720 62.100 -0.320 0.000 1.139 60 T CB -0.059 68.624 68.868 -0.308 0.000 0.871 60 T HN 0.168 nan 8.240 nan 0.000 0.454 61 L N 0.918 121.851 121.223 -0.484 0.000 2.131 61 L HA 0.036 4.378 4.340 0.002 0.000 0.206 61 L C 2.833 179.479 176.870 -0.373 0.000 1.087 61 L CA 0.922 55.490 54.840 -0.455 0.000 0.767 61 L CB -0.462 41.215 42.059 -0.637 0.000 0.917 61 L HN 0.300 nan 8.230 nan 0.000 0.441 62 R N -0.803 119.393 120.500 -0.508 0.000 2.096 62 R HA -0.138 4.203 4.340 0.002 0.000 0.235 62 R C 1.223 177.344 176.300 -0.299 0.000 1.127 62 R CA 0.953 56.760 56.100 -0.489 0.000 0.968 62 R CB -0.570 29.173 30.300 -0.929 0.000 0.861 62 R HN 0.182 nan 8.270 nan 0.000 0.440 63 H N 2.190 121.067 119.070 -0.321 0.000 2.723 63 H HA 0.172 4.729 4.556 0.002 0.000 0.294 63 H C -1.855 173.437 175.328 -0.060 0.000 1.079 63 H CA -2.609 53.332 56.048 -0.179 0.000 1.411 63 H CB 1.769 31.430 29.762 -0.167 0.000 1.439 63 H HN -0.087 nan 8.280 nan 0.000 0.474 64 P HA -0.207 nan 4.420 nan 0.000 0.217 64 P C 1.625 179.246 177.300 0.535 0.000 1.158 64 P CA 1.418 64.713 63.100 0.326 0.000 0.887 64 P CB 0.342 32.192 31.700 0.251 0.000 0.792 65 L N -2.707 118.889 121.223 0.622 0.000 2.131 65 L HA -0.025 4.316 4.340 0.002 0.000 0.206 65 L C 2.518 179.499 176.870 0.185 0.000 1.087 65 L CA 1.117 56.176 54.840 0.366 0.000 0.767 65 L CB -0.681 41.557 42.059 0.299 0.000 0.917 65 L HN -0.024 nan 8.230 nan 0.000 0.441 66 M N -0.636 118.999 119.600 0.059 0.000 2.175 66 M HA -0.194 4.287 4.480 0.002 0.000 0.264 66 M C 2.465 178.839 176.300 0.124 0.000 1.063 66 M CA 1.526 56.817 55.300 -0.015 0.000 1.119 66 M CB -0.410 32.105 32.600 -0.143 0.000 1.377 66 M HN 0.172 nan 8.290 nan 0.000 0.415 67 R N 0.725 121.326 120.500 0.168 0.000 2.073 67 R HA -0.144 4.197 4.340 0.002 0.000 0.234 67 R C 2.175 178.711 176.300 0.394 0.000 1.134 67 R CA 1.779 58.006 56.100 0.213 0.000 0.952 67 R CB -0.293 30.055 30.300 0.080 0.000 0.850 67 R HN 0.350 nan 8.270 nan 0.000 0.433 68 A N 1.101 124.201 122.820 0.467 0.000 1.902 68 A HA -0.197 4.124 4.320 0.002 0.000 0.217 68 A C 1.914 179.627 177.584 0.214 0.000 1.181 68 A CA 1.745 54.017 52.037 0.392 0.000 0.623 68 A CB -0.438 18.707 19.000 0.243 0.000 0.818 68 A HN 0.545 nan 8.150 nan 0.000 0.443 69 E N -1.798 118.507 120.200 0.176 0.000 2.106 69 E HA -0.196 4.155 4.350 0.002 0.000 0.192 69 E C 1.890 178.576 176.600 0.143 0.000 0.984 69 E CA 1.402 57.870 56.400 0.113 0.000 0.806 69 E CB -0.314 29.436 29.700 0.082 0.000 0.750 69 E HN 0.776 nan 8.360 nan 0.000 0.458 70 Y N 1.374 121.720 120.300 0.077 0.000 2.133 70 Y HA -0.211 4.340 4.550 0.002 0.000 0.287 70 Y C 2.161 178.129 175.900 0.114 0.000 1.134 70 Y CA 1.133 59.271 58.100 0.063 0.000 1.133 70 Y CB -0.426 38.062 38.460 0.048 0.000 0.987 70 Y HN 0.027 nan 8.280 nan 0.000 0.502 71 L N 0.215 121.533 121.223 0.158 0.000 2.043 71 L HA -0.237 4.104 4.340 0.002 0.000 0.212 71 L C 2.203 178.996 176.870 -0.129 0.000 1.075 71 L CA 1.804 56.695 54.840 0.085 0.000 0.752 71 L CB -0.996 41.214 42.059 0.252 0.000 0.891 71 L HN 0.374 nan 8.230 nan 0.000 0.432 72 L N -0.847 120.312 121.223 -0.107 0.000 2.046 72 L HA -0.226 4.116 4.340 0.002 0.000 0.208 72 L C 2.685 179.495 176.870 -0.101 0.000 1.077 72 L CA 1.567 56.302 54.840 -0.174 0.000 0.747 72 L CB -0.869 41.157 42.059 -0.055 0.000 0.896 72 L HN 0.518 nan 8.230 nan 0.000 0.432 73 S N 0.028 115.670 115.700 -0.098 0.000 2.399 73 S HA -0.159 4.313 4.470 0.002 0.000 0.231 73 S C 1.923 176.410 174.600 -0.189 0.000 1.022 73 S CA 0.940 59.078 58.200 -0.103 0.000 0.983 73 S CB -0.731 62.411 63.200 -0.097 0.000 0.803 73 S HN 0.384 nan 8.310 nan 0.000 0.480 74 L N 0.223 121.257 121.223 -0.314 0.000 2.201 74 L HA -0.022 4.319 4.340 0.002 0.000 0.212 74 L C 1.765 178.399 176.870 -0.394 0.000 1.105 74 L CA 1.294 55.912 54.840 -0.369 0.000 0.775 74 L CB -0.612 41.187 42.059 -0.434 0.000 0.913 74 L HN 0.404 nan 8.230 nan 0.000 0.440 75 H N -0.668 118.185 119.070 -0.363 0.000 2.517 75 H HA 0.218 4.775 4.556 0.002 0.000 0.282 75 H C 1.427 176.710 175.328 -0.074 0.000 1.023 75 H CA 0.472 56.313 56.048 -0.345 0.000 1.169 75 H CB 0.319 29.503 29.762 -0.963 0.000 1.454 75 H HN 0.299 nan 8.280 nan 0.000 0.556 76 G N -0.056 108.728 108.800 -0.028 0.000 2.159 76 G HA2 -0.280 3.681 3.960 0.002 0.000 0.256 76 G HA3 -0.280 3.681 3.960 0.002 0.000 0.256 76 G C -0.198 174.605 174.900 -0.163 0.000 0.977 76 G CA -0.263 44.778 45.100 -0.099 0.000 0.652 76 G HN 0.232 nan 8.290 nan 0.000 0.531 77 F N 1.605 121.518 119.950 -0.061 0.000 2.361 77 F HA 0.533 5.061 4.527 0.001 0.000 0.364 77 F C 0.288 176.102 175.800 0.024 0.000 1.120 77 F CA -1.491 56.530 58.000 0.034 0.000 1.102 77 F CB 1.503 40.518 39.000 0.025 0.000 1.183 77 F HN 0.021 nan 8.300 nan 0.000 0.476 78 D N 3.537 124.052 120.400 0.191 0.000 2.249 78 D HA 0.185 4.826 4.640 0.002 0.000 0.246 78 D C 0.931 177.371 176.300 0.233 0.000 1.114 78 D CA -0.264 53.823 54.000 0.144 0.000 0.854 78 D CB 1.158 42.005 40.800 0.079 0.000 1.132 78 D HN 0.290 nan 8.370 nan 0.000 0.461 79 L N 3.392 124.697 121.223 0.138 0.000 2.093 79 L HA -0.042 4.299 4.340 0.002 0.000 0.208 79 L C 2.138 179.096 176.870 0.147 0.000 1.085 79 L CA 1.247 56.162 54.840 0.124 0.000 0.755 79 L CB -1.468 40.618 42.059 0.045 0.000 0.904 79 L HN 0.575 nan 8.230 nan 0.000 0.435 80 A N -0.000 122.880 122.820 0.100 0.000 2.172 80 A HA -0.071 4.250 4.320 0.002 0.000 0.216 80 A C 1.424 179.054 177.584 0.077 0.000 1.154 80 A CA 0.688 52.769 52.037 0.073 0.000 0.701 80 A CB -0.572 18.455 19.000 0.045 0.000 0.789 80 A HN 0.524 nan 8.150 nan 0.000 0.465 81 S N 0.319 116.080 115.700 0.102 0.000 2.564 81 S HA 0.185 4.656 4.470 0.002 0.000 0.278 81 S C 0.755 175.368 174.600 0.022 0.000 1.333 81 S CA 0.171 58.396 58.200 0.042 0.000 1.048 81 S CB 0.882 64.085 63.200 0.005 0.000 0.900 81 S HN 0.616 nan 8.310 nan 0.000 0.505 82 E N 1.226 121.421 120.200 -0.008 0.000 2.265 82 E HA -0.180 4.171 4.350 0.002 0.000 0.196 82 E C 2.081 178.652 176.600 -0.048 0.000 0.996 82 E CA 1.079 57.477 56.400 -0.003 0.000 0.832 82 E CB -0.879 28.820 29.700 -0.003 0.000 0.756 82 E HN 0.882 nan 8.360 nan 0.000 0.491 83 Q N 1.404 121.110 119.800 -0.157 0.000 2.368 83 Q HA -0.138 4.203 4.340 0.002 0.000 0.210 83 Q C 1.278 177.103 176.000 -0.292 0.000 0.982 83 Q CA 1.754 57.398 55.803 -0.265 0.000 0.884 83 Q CB -0.922 27.570 28.738 -0.409 0.000 0.933 83 Q HN 0.571 nan 8.270 nan 0.000 0.460 84 H N -0.739 118.369 119.070 0.063 0.000 2.528 84 H HA 0.214 4.772 4.556 0.003 0.000 0.282 84 H C -0.075 175.289 175.328 0.060 0.000 1.097 84 H CA 0.228 56.315 56.048 0.065 0.000 1.121 84 H CB -0.013 29.796 29.762 0.078 0.000 1.590 84 H HN 0.389 nan 8.280 nan 0.000 0.553 85 T N 1.670 116.300 114.554 0.127 0.000 2.932 85 T HA 0.077 4.428 4.350 0.002 0.000 0.312 85 T C 0.815 175.585 174.700 0.117 0.000 1.071 85 T CA -0.157 62.017 62.100 0.123 0.000 1.128 85 T CB 1.481 70.401 68.868 0.087 0.000 0.984 85 T HN -0.066 nan 8.240 nan 0.000 0.549 86 V N 4.496 124.497 119.914 0.144 0.000 2.479 86 V HA 0.147 4.268 4.120 0.002 0.000 0.281 86 V C 1.228 177.367 176.094 0.076 0.000 1.031 86 V CA 0.312 62.677 62.300 0.108 0.000 1.038 86 V CB 0.393 32.311 31.823 0.158 0.000 0.981 86 V HN 0.780 nan 8.190 nan 0.000 0.478 87 R N 1.778 122.308 120.500 0.050 0.000 2.508 87 R HA 0.163 4.504 4.340 0.002 0.000 0.300 87 R C 0.203 176.525 176.300 0.038 0.000 0.970 87 R CA -0.367 55.757 56.100 0.040 0.000 1.102 87 R CB 0.460 30.779 30.300 0.031 0.000 1.246 87 R HN 0.645 nan 8.270 nan 0.000 0.539 88 D N 1.384 121.813 120.400 0.048 0.000 2.435 88 D HA 0.022 4.663 4.640 0.002 0.000 0.230 88 D C 0.510 176.867 176.300 0.095 0.000 1.215 88 D CA 0.363 54.403 54.000 0.066 0.000 0.947 88 D CB 1.071 41.910 40.800 0.066 0.000 1.048 88 D HN 0.007 nan 8.370 nan 0.000 0.512 89 T N 2.288 116.874 114.554 0.053 0.000 2.665 89 T HA -0.193 4.158 4.350 0.002 0.000 0.268 89 T C 1.856 176.573 174.700 0.028 0.000 1.035 89 T CA 1.653 63.772 62.100 0.032 0.000 1.151 89 T CB 0.006 68.884 68.868 0.016 0.000 0.862 89 T HN 0.541 nan 8.240 nan 0.000 0.438 90 A N 0.988 123.834 122.820 0.044 0.000 1.908 90 A HA -0.051 4.270 4.320 0.002 0.000 0.218 90 A C 2.025 179.631 177.584 0.036 0.000 1.181 90 A CA 1.530 53.587 52.037 0.034 0.000 0.627 90 A CB -0.969 18.057 19.000 0.043 0.000 0.818 90 A HN 0.495 nan 8.150 nan 0.000 0.445 91 F N 0.651 120.573 119.950 -0.048 0.000 2.075 91 F HA -0.141 4.385 4.527 -0.000 0.000 0.297 91 F C 1.923 177.664 175.800 -0.098 0.000 1.113 91 F CA 1.873 59.837 58.000 -0.060 0.000 1.218 91 F CB -0.398 38.567 39.000 -0.058 0.000 0.984 91 F HN 0.142 nan 8.300 nan 0.000 0.472 92 L N -0.579 120.557 121.223 -0.145 0.000 2.046 92 L HA -0.253 4.088 4.340 0.002 0.000 0.208 92 L C 2.516 179.228 176.870 -0.264 0.000 1.077 92 L CA 1.539 56.205 54.840 -0.290 0.000 0.747 92 L CB -0.736 41.247 42.059 -0.127 0.000 0.896 92 L HN 0.279 nan 8.230 nan 0.000 0.432 93 M N 0.037 119.545 119.600 -0.153 0.000 2.159 93 M HA -0.230 4.252 4.480 0.002 0.000 0.263 93 M C 2.141 178.360 176.300 -0.135 0.000 1.063 93 M CA 1.714 56.947 55.300 -0.111 0.000 1.110 93 M CB -0.425 32.138 32.600 -0.061 0.000 1.374 93 M HN 0.185 nan 8.290 nan 0.000 0.411 94 E N -1.143 118.949 120.200 -0.180 0.000 2.150 94 E HA -0.206 4.145 4.350 0.002 0.000 0.193 94 E C 1.892 178.367 176.600 -0.209 0.000 0.985 94 E CA 0.852 57.150 56.400 -0.170 0.000 0.814 94 E CB 0.091 29.692 29.700 -0.167 0.000 0.752 94 E HN 0.499 nan 8.360 nan 0.000 0.466 95 Q N 0.283 119.870 119.800 -0.355 0.000 2.124 95 Q HA -0.129 4.212 4.340 0.002 0.000 0.202 95 Q C 2.392 178.313 176.000 -0.131 0.000 0.977 95 Q CA 0.895 56.521 55.803 -0.295 0.000 0.850 95 Q CB -0.177 28.286 28.738 -0.459 0.000 0.901 95 Q HN 0.407 nan 8.270 nan 0.000 0.429 96 L N 0.466 121.610 121.223 -0.131 0.000 2.056 96 L HA -0.188 4.153 4.340 0.002 0.000 0.207 96 L C 2.246 179.098 176.870 -0.029 0.000 1.078 96 L CA 1.171 55.973 54.840 -0.064 0.000 0.749 96 L CB -0.322 41.698 42.059 -0.066 0.000 0.901 96 L HN 0.241 nan 8.230 nan 0.000 0.433 97 E N 0.098 120.277 120.200 -0.035 0.000 2.077 97 E HA -0.218 4.133 4.350 0.002 0.000 0.193 97 E C 2.332 178.957 176.600 0.041 0.000 0.989 97 E CA 1.003 57.400 56.400 -0.005 0.000 0.800 97 E CB -0.125 29.567 29.700 -0.014 0.000 0.746 97 E HN 0.434 nan 8.360 nan 0.000 0.452 98 L N 0.501 121.762 121.223 0.064 0.000 2.046 98 L HA -0.172 4.169 4.340 0.002 0.000 0.208 98 L C 2.543 179.551 176.870 0.231 0.000 1.077 98 L CA 1.159 56.128 54.840 0.215 0.000 0.747 98 L CB -0.229 41.934 42.059 0.172 0.000 0.896 98 L HN 0.041 nan 8.230 nan 0.000 0.432 99 R N -0.267 120.302 120.500 0.115 0.000 2.115 99 R HA -0.148 4.194 4.340 0.002 0.000 0.230 99 R C 2.117 178.409 176.300 -0.012 0.000 1.111 99 R CA 1.116 57.248 56.100 0.054 0.000 0.976 99 R CB -0.135 30.189 30.300 0.041 0.000 0.870 99 R HN 0.464 nan 8.270 nan 0.000 0.445 100 E N 0.305 120.503 120.200 -0.003 0.000 2.072 100 E HA -0.203 4.148 4.350 0.002 0.000 0.190 100 E C 1.847 178.419 176.600 -0.047 0.000 0.982 100 E CA 0.823 57.209 56.400 -0.022 0.000 0.803 100 E CB 0.054 29.749 29.700 -0.010 0.000 0.755 100 E HN 0.364 nan 8.360 nan 0.000 0.453 101 E N 0.836 121.019 120.200 -0.028 0.000 2.110 101 E HA -0.211 4.140 4.350 0.002 0.000 0.193 101 E C 2.129 178.582 176.600 -0.245 0.000 0.988 101 E CA 0.569 56.934 56.400 -0.058 0.000 0.804 101 E CB 0.053 29.801 29.700 0.080 0.000 0.745 101 E HN 0.091 nan 8.360 nan 0.000 0.458 102 L N 1.659 122.635 121.223 -0.411 0.000 2.083 102 L HA -0.176 4.165 4.340 0.002 0.000 0.209 102 L C 1.552 178.241 176.870 -0.300 0.000 1.083 102 L CA 1.933 56.401 54.840 -0.620 0.000 0.752 102 L CB -0.458 41.252 42.059 -0.582 0.000 0.899 102 L HN 0.100 nan 8.230 nan 0.000 0.433 103 D N -0.710 119.585 120.400 -0.176 0.000 2.117 103 D HA -0.157 4.484 4.640 0.002 0.000 0.197 103 D C 2.092 178.335 176.300 -0.096 0.000 0.987 103 D CA 1.355 55.290 54.000 -0.108 0.000 0.829 103 D CB -0.001 40.759 40.800 -0.067 0.000 0.961 103 D HN 0.389 nan 8.370 nan 0.000 0.460 104 E N 0.393 120.536 120.200 -0.096 0.000 2.077 104 E HA -0.099 4.253 4.350 0.002 0.000 0.193 104 E C 2.431 178.983 176.600 -0.080 0.000 0.989 104 E CA 0.328 56.686 56.400 -0.071 0.000 0.800 104 E CB -0.392 29.275 29.700 -0.055 0.000 0.746 104 E HN 0.473 nan 8.360 nan 0.000 0.452 105 I N 0.691 121.187 120.570 -0.124 0.000 2.286 105 I HA -0.229 3.942 4.170 0.002 0.000 0.248 105 I C 2.857 178.918 176.117 -0.094 0.000 1.115 105 I CA 1.658 62.888 61.300 -0.116 0.000 1.392 105 I CB -0.301 37.585 38.000 -0.190 0.000 1.065 105 I HN 0.270 nan 8.210 nan 0.000 0.418 106 E N 0.611 120.747 120.200 -0.108 0.000 2.077 106 E HA -0.255 4.096 4.350 0.002 0.000 0.193 106 E C 2.212 178.783 176.600 -0.047 0.000 0.989 106 E CA 1.082 57.437 56.400 -0.074 0.000 0.800 106 E CB 0.126 29.781 29.700 -0.076 0.000 0.746 106 E HN 0.412 nan 8.360 nan 0.000 0.452 107 Q N -0.007 119.765 119.800 -0.046 0.000 2.061 107 Q HA -0.140 4.201 4.340 0.002 0.000 0.204 107 Q C 2.103 178.088 176.000 -0.025 0.000 0.984 107 Q CA 1.546 57.330 55.803 -0.031 0.000 0.846 107 Q CB -0.456 28.265 28.738 -0.030 0.000 0.902 107 Q HN 0.373 nan 8.270 nan 0.000 0.421 108 A N 0.734 123.537 122.820 -0.028 0.000 2.209 108 A HA -0.070 4.251 4.320 0.002 0.000 0.212 108 A C 0.656 178.231 177.584 -0.015 0.000 1.158 108 A CA 0.368 52.394 52.037 -0.019 0.000 0.742 108 A CB -0.033 18.955 19.000 -0.019 0.000 0.790 108 A HN 0.253 nan 8.150 nan 0.000 0.472 109 K N 0.233 120.621 120.400 -0.018 0.000 3.020 109 K HA -0.183 4.139 4.320 0.002 0.000 0.266 109 K C -0.458 176.139 176.600 -0.005 0.000 1.067 109 K CA 1.038 57.319 56.287 -0.010 0.000 0.780 109 K CB -1.640 30.859 32.500 -0.001 0.000 1.220 109 K HN 0.688 nan 8.250 nan 0.000 0.483 110 D N 1.716 122.110 120.400 -0.010 0.000 2.359 110 D HA 0.036 4.677 4.640 0.002 0.000 0.250 110 D C 1.083 177.384 176.300 0.003 0.000 1.264 110 D CA 0.186 54.185 54.000 -0.002 0.000 0.911 110 D CB 0.504 41.301 40.800 -0.004 0.000 1.056 110 D HN 0.222 nan 8.370 nan 0.000 0.499 111 E N 2.423 122.629 120.200 0.009 0.000 2.110 111 E HA -0.191 4.160 4.350 0.002 0.000 0.193 111 E C 1.794 178.406 176.600 0.021 0.000 0.988 111 E CA 1.019 57.428 56.400 0.014 0.000 0.804 111 E CB 0.070 29.780 29.700 0.015 0.000 0.745 111 E HN 0.551 nan 8.360 nan 0.000 0.458 112 A N 1.988 124.820 122.820 0.020 0.000 1.877 112 A HA -0.178 4.143 4.320 0.002 0.000 0.216 112 A C 2.159 179.765 177.584 0.036 0.000 1.186 112 A CA 1.194 53.246 52.037 0.025 0.000 0.620 112 A CB -0.377 18.635 19.000 0.020 0.000 0.822 112 A HN 0.052 nan 8.150 nan 0.000 0.443 113 R N -0.863 119.657 120.500 0.034 0.000 2.092 113 R HA -0.014 4.327 4.340 0.002 0.000 0.231 113 R C 2.165 178.513 176.300 0.080 0.000 1.119 113 R CA 1.111 57.241 56.100 0.050 0.000 0.970 113 R CB -0.551 29.766 30.300 0.027 0.000 0.864 113 R HN 0.563 nan 8.270 nan 0.000 0.440 114 L N 0.944 122.198 121.223 0.051 0.000 2.017 114 L HA -0.194 4.147 4.340 0.002 0.000 0.208 114 L C 2.482 179.427 176.870 0.125 0.000 1.073 114 L CA 1.562 56.443 54.840 0.069 0.000 0.745 114 L CB -0.333 41.740 42.059 0.023 0.000 0.894 114 L HN 0.271 nan 8.230 nan 0.000 0.432 115 E N -0.928 119.319 120.200 0.078 0.000 2.118 115 E HA -0.274 4.077 4.350 0.002 0.000 0.195 115 E C 2.202 178.848 176.600 0.076 0.000 0.992 115 E CA 1.572 58.011 56.400 0.065 0.000 0.804 115 E CB 0.032 29.755 29.700 0.039 0.000 0.741 115 E HN 0.367 nan 8.360 nan 0.000 0.458 116 S N -0.825 114.928 115.700 0.087 0.000 2.406 116 S HA -0.115 4.356 4.470 0.002 0.000 0.228 116 S C 1.559 176.218 174.600 0.099 0.000 1.020 116 S CA 0.693 58.938 58.200 0.076 0.000 0.965 116 S CB -0.372 62.870 63.200 0.070 0.000 0.798 116 S HN 0.442 nan 8.310 nan 0.000 0.488 117 F N 1.999 121.951 119.950 0.004 0.000 2.146 117 F HA 0.032 4.560 4.527 0.001 0.000 0.298 117 F C 1.748 177.552 175.800 0.007 0.000 1.096 117 F CA 1.417 59.420 58.000 0.005 0.000 1.275 117 F CB -0.305 38.697 39.000 0.003 0.000 1.008 117 F HN 0.198 nan 8.300 nan 0.000 0.480 118 I N 0.425 121.086 120.570 0.151 0.000 2.226 118 I HA -0.330 3.841 4.170 0.002 0.000 0.245 118 I C 2.283 178.371 176.117 -0.049 0.000 1.100 118 I CA 1.536 62.863 61.300 0.045 0.000 1.374 118 I CB -0.523 37.527 38.000 0.084 0.000 1.057 118 I HN 0.094 nan 8.210 nan 0.000 0.413 119 K N 0.315 120.699 120.400 -0.026 0.000 2.063 119 K HA -0.218 4.103 4.320 0.002 0.000 0.208 119 K C 2.299 178.862 176.600 -0.062 0.000 1.048 119 K CA 1.307 57.574 56.287 -0.033 0.000 0.928 119 K CB -0.271 32.222 32.500 -0.012 0.000 0.713 119 K HN 0.224 nan 8.250 nan 0.000 0.442 120 R N 0.930 121.365 120.500 -0.109 0.000 2.081 120 R HA -0.130 4.211 4.340 0.002 0.000 0.235 120 R C 2.161 178.365 176.300 -0.160 0.000 1.131 120 R CA 1.346 57.362 56.100 -0.139 0.000 0.960 120 R CB -0.163 30.017 30.300 -0.200 0.000 0.856 120 R HN 0.014 nan 8.270 nan 0.000 0.436 121 V N 1.310 121.071 119.914 -0.254 0.000 2.358 121 V HA -0.221 3.900 4.120 0.002 0.000 0.246 121 V C 2.132 178.217 176.094 -0.015 0.000 1.047 121 V CA 1.779 63.974 62.300 -0.174 0.000 1.035 121 V CB -0.370 31.310 31.823 -0.238 0.000 0.658 121 V HN 0.356 nan 8.190 nan 0.000 0.452 122 K N -0.014 120.366 120.400 -0.033 0.000 2.147 122 K HA -0.176 4.145 4.320 0.002 0.000 0.205 122 K C 2.310 178.959 176.600 0.082 0.000 1.049 122 K CA 0.944 57.235 56.287 0.006 0.000 0.936 122 K CB -0.195 32.276 32.500 -0.048 0.000 0.722 122 K HN 0.213 nan 8.250 nan 0.000 0.446 123 K N 1.469 121.892 120.400 0.038 0.000 2.057 123 K HA -0.060 4.262 4.320 0.002 0.000 0.206 123 K C 1.960 178.606 176.600 0.077 0.000 1.050 123 K CA 1.395 57.711 56.287 0.048 0.000 0.935 123 K CB -0.066 32.441 32.500 0.012 0.000 0.715 123 K HN 0.137 nan 8.250 nan 0.000 0.439 124 M N -0.504 119.140 119.600 0.072 0.000 2.117 124 M HA -0.147 4.334 4.480 0.002 0.000 0.262 124 M C 2.116 178.501 176.300 0.142 0.000 1.065 124 M CA 1.490 56.844 55.300 0.090 0.000 1.114 124 M CB -0.430 32.217 32.600 0.079 0.000 1.361 124 M HN 0.050 nan 8.290 nan 0.000 0.408 125 F N 1.691 121.664 119.950 0.038 0.000 2.075 125 F HA -0.246 4.282 4.527 0.002 0.000 0.297 125 F C 2.010 177.847 175.800 0.063 0.000 1.113 125 F CA 1.817 59.850 58.000 0.056 0.000 1.218 125 F CB -0.310 38.706 39.000 0.026 0.000 0.984 125 F HN 0.127 nan 8.300 nan 0.000 0.472 126 D N -0.458 120.141 120.400 0.332 0.000 2.117 126 D HA -0.158 4.483 4.640 0.002 0.000 0.197 126 D C 2.264 178.632 176.300 0.112 0.000 0.987 126 D CA 1.990 56.127 54.000 0.228 0.000 0.829 126 D CB -0.727 40.174 40.800 0.170 0.000 0.961 126 D HN 0.303 nan 8.370 nan 0.000 0.460 127 T N 0.949 115.545 114.554 0.070 0.000 2.684 127 T HA -0.125 4.226 4.350 0.002 0.000 0.267 127 T C 2.021 176.710 174.700 -0.019 0.000 1.036 127 T CA 0.969 63.084 62.100 0.025 0.000 1.148 127 T CB -0.024 68.858 68.868 0.023 0.000 0.863 127 T HN 0.144 nan 8.240 nan 0.000 0.436 128 R N -0.253 120.216 120.500 -0.051 0.000 2.148 128 R HA -0.001 4.340 4.340 0.002 0.000 0.223 128 R C 2.434 178.631 176.300 -0.171 0.000 1.088 128 R CA 0.704 56.731 56.100 -0.122 0.000 0.985 128 R CB -0.301 29.912 30.300 -0.145 0.000 0.880 128 R HN 0.556 nan 8.270 nan 0.000 0.451 129 H N 0.999 119.896 119.070 -0.289 0.000 2.357 129 H HA -0.139 4.418 4.556 0.002 0.000 0.301 129 H C 2.066 177.289 175.328 -0.176 0.000 1.082 129 H CA 2.037 57.914 56.048 -0.285 0.000 1.342 129 H CB 0.453 30.082 29.762 -0.220 0.000 1.389 129 H HN 0.181 nan 8.280 nan 0.000 0.511 130 Q N 0.433 120.197 119.800 -0.061 0.000 2.124 130 Q HA -0.115 4.226 4.340 0.002 0.000 0.202 130 Q C 2.427 178.328 176.000 -0.165 0.000 0.977 130 Q CA 1.243 56.990 55.803 -0.092 0.000 0.850 130 Q CB -1.296 27.436 28.738 -0.010 0.000 0.901 130 Q HN 0.534 nan 8.270 nan 0.000 0.429 131 L N 0.047 121.174 121.223 -0.160 0.000 2.056 131 L HA 0.138 4.479 4.340 0.002 0.000 0.207 131 L C 2.621 179.350 176.870 -0.235 0.000 1.078 131 L CA 2.495 57.233 54.840 -0.169 0.000 0.749 131 L CB -0.633 41.340 42.059 -0.144 0.000 0.901 131 L HN 0.478 nan 8.230 nan 0.000 0.433 132 M N -1.721 117.696 119.600 -0.304 0.000 2.159 132 M HA -0.163 4.319 4.480 0.002 0.000 0.263 132 M C 1.930 177.963 176.300 -0.446 0.000 1.063 132 M CA 1.746 56.824 55.300 -0.370 0.000 1.110 132 M CB -0.033 32.311 32.600 -0.426 0.000 1.374 132 M HN 0.174 nan 8.290 nan 0.000 0.411 133 V N 1.317 120.929 119.914 -0.502 0.000 2.343 133 V HA -0.222 3.899 4.120 0.002 0.000 0.247 133 V C 2.879 178.812 176.094 -0.268 0.000 1.051 133 V CA 2.505 64.538 62.300 -0.445 0.000 1.036 133 V CB -1.693 29.940 31.823 -0.317 0.000 0.654 133 V HN 0.727 nan 8.190 nan 0.000 0.451 134 E N -0.428 119.637 120.200 -0.225 0.000 2.153 134 E HA -0.303 4.048 4.350 0.002 0.000 0.194 134 E C 1.970 178.435 176.600 -0.226 0.000 0.988 134 E CA 1.598 57.888 56.400 -0.183 0.000 0.811 134 E CB -0.581 29.029 29.700 -0.150 0.000 0.746 134 E HN 0.812 nan 8.360 nan 0.000 0.466 135 Q N -0.628 119.015 119.800 -0.261 0.000 2.172 135 Q HA 0.140 4.481 4.340 0.002 0.000 0.200 135 Q C 2.480 178.243 176.000 -0.396 0.000 0.964 135 Q CA 1.062 56.681 55.803 -0.306 0.000 0.855 135 Q CB -0.007 28.564 28.738 -0.278 0.000 0.918 135 Q HN 0.515 nan 8.270 nan 0.000 0.444 136 L N 0.603 121.628 121.223 -0.330 0.000 2.072 136 L HA -0.162 4.179 4.340 0.002 0.000 0.205 136 L C 1.588 178.272 176.870 -0.310 0.000 1.079 136 L CA 0.835 55.513 54.840 -0.271 0.000 0.752 136 L CB -0.240 41.750 42.059 -0.115 0.000 0.906 136 L HN 0.143 nan 8.230 nan 0.000 0.436 137 D N 0.005 120.273 120.400 -0.220 0.000 2.219 137 D HA -0.137 4.505 4.640 0.002 0.000 0.205 137 D C 1.602 177.755 176.300 -0.245 0.000 0.970 137 D CA 0.991 54.892 54.000 -0.165 0.000 0.851 137 D CB -0.265 40.471 40.800 -0.106 0.000 0.943 137 D HN 0.253 nan 8.370 nan 0.000 0.488 138 N N 0.583 119.087 118.700 -0.328 0.000 2.398 138 N HA 0.000 4.741 4.740 0.002 0.000 0.188 138 N C -0.254 174.940 175.510 -0.527 0.000 1.122 138 N CA 0.117 52.964 53.050 -0.340 0.000 0.866 138 N CB 0.177 38.492 38.487 -0.287 0.000 0.970 138 N HN 0.153 nan 8.380 nan 0.000 0.462 139 E N -1.318 118.355 120.200 -0.879 0.000 2.868 139 E HA -0.202 4.149 4.350 0.002 0.000 0.278 139 E C -0.498 175.118 176.600 -1.641 0.000 1.009 139 E CA 0.704 56.115 56.400 -1.649 0.000 0.856 139 E CB -1.998 27.187 29.700 -0.858 0.000 1.428 139 E HN 0.202 nan 8.360 nan 0.000 0.423 140 T N -1.189 112.717 114.554 -1.080 0.000 3.629 140 T HA 0.247 4.598 4.350 0.002 0.000 0.317 140 T C 0.944 175.253 174.700 -0.651 0.000 1.690 140 T CA -0.212 61.470 62.100 -0.696 0.000 1.276 140 T CB -0.439 68.186 68.868 -0.406 0.000 1.205 140 T HN 0.339 nan 8.240 nan 0.000 0.824 141 W N 1.163 122.135 121.300 -0.547 0.000 2.304 141 W HA -0.152 4.508 4.660 0.001 0.000 0.315 141 W C 2.481 178.557 176.519 -0.740 0.000 1.233 141 W CA 1.264 58.088 57.345 -0.869 0.000 1.261 141 W CB -0.816 27.606 29.460 -1.730 0.000 1.150 141 W HN 0.669 nan 8.180 nan 0.000 0.494 142 D N 0.676 120.892 120.400 -0.307 0.000 2.106 142 D HA -0.148 4.493 4.640 0.002 0.000 0.191 142 D C 1.992 178.280 176.300 -0.020 0.000 0.997 142 D CA 2.490 56.540 54.000 0.083 0.000 0.834 142 D CB -1.007 39.944 40.800 0.251 0.000 0.956 142 D HN 0.261 nan 8.370 nan 0.000 0.448 143 A N 0.436 123.199 122.820 -0.095 0.000 1.877 143 A HA 0.287 4.608 4.320 0.002 0.000 0.216 143 A C 2.818 180.309 177.584 -0.155 0.000 1.186 143 A CA 2.790 54.760 52.037 -0.111 0.000 0.620 143 A CB -0.861 18.055 19.000 -0.141 0.000 0.822 143 A HN 1.054 nan 8.150 nan 0.000 0.443 144 A N -0.175 122.523 122.820 -0.203 0.000 1.908 144 A HA 0.121 4.442 4.320 0.002 0.000 0.218 144 A C 2.497 179.969 177.584 -0.188 0.000 1.181 144 A CA 2.231 54.146 52.037 -0.203 0.000 0.627 144 A CB -0.993 17.893 19.000 -0.189 0.000 0.818 144 A HN 1.062 nan 8.150 nan 0.000 0.445 145 A N 0.162 122.845 122.820 -0.228 0.000 1.873 145 A HA -0.172 4.149 4.320 0.002 0.000 0.215 145 A C 1.745 179.216 177.584 -0.189 0.000 1.186 145 A CA 1.748 53.611 52.037 -0.289 0.000 0.616 145 A CB -0.588 17.997 19.000 -0.692 0.000 0.823 145 A HN 0.483 nan 8.150 nan 0.000 0.442 146 D N -0.502 119.823 120.400 -0.124 0.000 2.178 146 D HA -0.096 4.545 4.640 0.002 0.000 0.201 146 D C 1.809 178.049 176.300 -0.099 0.000 0.980 146 D CA 1.787 55.768 54.000 -0.031 0.000 0.842 146 D CB -0.572 40.237 40.800 0.015 0.000 0.948 146 D HN 0.405 nan 8.370 nan 0.000 0.472 147 T N -0.079 114.389 114.554 -0.142 0.000 2.896 147 T HA -0.105 4.246 4.350 0.002 0.000 0.263 147 T C 2.096 176.694 174.700 -0.170 0.000 1.050 147 T CA 0.536 62.526 62.100 -0.183 0.000 1.140 147 T CB -0.366 68.383 68.868 -0.198 0.000 0.877 147 T HN 0.256 nan 8.240 nan 0.000 0.457 148 C N 2.057 121.274 119.300 -0.138 0.000 2.440 148 C HA -0.009 4.452 4.460 0.002 0.000 0.278 148 C C 2.812 177.771 174.990 -0.051 0.000 1.295 148 C CA 0.479 59.439 59.018 -0.096 0.000 1.738 148 C CB -0.985 26.710 27.740 -0.075 0.000 1.987 148 C HN 0.384 nan 8.230 nan 0.000 0.492 149 R N 1.080 121.558 120.500 -0.037 0.000 2.096 149 R HA -0.084 4.257 4.340 0.002 0.000 0.235 149 R C 2.160 178.525 176.300 0.108 0.000 1.127 149 R CA 1.266 57.380 56.100 0.023 0.000 0.968 149 R CB -0.634 29.714 30.300 0.080 0.000 0.861 149 R HN 0.644 nan 8.270 nan 0.000 0.440 150 K N 0.514 120.911 120.400 -0.005 0.000 2.057 150 K HA -0.015 4.307 4.320 0.002 0.000 0.206 150 K C 2.246 178.941 176.600 0.158 0.000 1.050 150 K CA 0.864 57.103 56.287 -0.080 0.000 0.935 150 K CB -0.171 31.903 32.500 -0.710 0.000 0.715 150 K HN 0.098 nan 8.250 nan 0.000 0.439 151 L N 0.780 122.006 121.223 0.005 0.000 2.191 151 L HA -0.166 4.175 4.340 0.002 0.000 0.212 151 L C 2.495 179.481 176.870 0.193 0.000 1.103 151 L CA 0.819 55.655 54.840 -0.006 0.000 0.769 151 L CB -0.288 41.652 42.059 -0.198 0.000 0.908 151 L HN 0.131 nan 8.230 nan 0.000 0.438 152 R N -0.370 120.202 120.500 0.120 0.000 2.075 152 R HA -0.096 4.246 4.340 0.002 0.000 0.232 152 R C 2.208 178.547 176.300 0.065 0.000 1.126 152 R CA 1.391 57.522 56.100 0.051 0.000 0.963 152 R CB -0.809 29.416 30.300 -0.125 0.000 0.858 152 R HN 0.289 nan 8.270 nan 0.000 0.435 153 F N 0.885 120.963 119.950 0.213 0.000 2.102 153 F HA -0.146 4.383 4.527 0.003 0.000 0.298 153 F C 2.439 178.372 175.800 0.222 0.000 1.105 153 F CA 0.994 59.127 58.000 0.223 0.000 1.239 153 F CB -0.489 38.699 39.000 0.313 0.000 0.991 153 F HN -0.090 nan 8.300 nan 0.000 0.474 154 L N -0.203 121.312 121.223 0.488 0.000 2.079 154 L HA -0.261 4.081 4.340 0.002 0.000 0.210 154 L C 2.082 179.156 176.870 0.340 0.000 1.081 154 L CA 1.589 56.667 54.840 0.396 0.000 0.752 154 L CB -0.625 41.711 42.059 0.462 0.000 0.896 154 L HN 0.144 nan 8.230 nan 0.000 0.433 155 D N 0.226 120.849 120.400 0.372 0.000 2.097 155 D HA -0.198 4.443 4.640 0.002 0.000 0.195 155 D C 2.149 178.521 176.300 0.121 0.000 0.989 155 D CA 1.462 55.595 54.000 0.221 0.000 0.827 155 D CB 0.137 41.103 40.800 0.276 0.000 0.966 155 D HN 0.125 nan 8.370 nan 0.000 0.456 156 K N -0.577 119.904 120.400 0.135 0.000 2.097 156 K HA -0.083 4.238 4.320 0.002 0.000 0.205 156 K C 2.021 178.690 176.600 0.115 0.000 1.050 156 K CA 0.572 56.919 56.287 0.101 0.000 0.938 156 K CB -0.143 32.410 32.500 0.088 0.000 0.718 156 K HN 0.166 nan 8.250 nan 0.000 0.442 157 L N 1.598 122.914 121.223 0.155 0.000 2.056 157 L HA -0.118 4.223 4.340 0.002 0.000 0.207 157 L C 2.342 179.304 176.870 0.153 0.000 1.078 157 L CA 1.607 56.546 54.840 0.165 0.000 0.749 157 L CB -0.405 41.764 42.059 0.182 0.000 0.901 157 L HN 0.033 nan 8.230 nan 0.000 0.433 158 R N -0.624 119.941 120.500 0.108 0.000 2.081 158 R HA -0.151 4.190 4.340 0.002 0.000 0.235 158 R C 2.387 178.714 176.300 0.044 0.000 1.131 158 R CA 1.741 57.875 56.100 0.057 0.000 0.960 158 R CB -0.879 29.402 30.300 -0.032 0.000 0.856 158 R HN 0.550 nan 8.270 nan 0.000 0.436 159 S N -0.039 115.680 115.700 0.031 0.000 2.370 159 S HA -0.142 4.329 4.470 0.002 0.000 0.226 159 S C 2.077 176.698 174.600 0.036 0.000 1.033 159 S CA 1.944 60.156 58.200 0.019 0.000 1.011 159 S CB -0.381 62.831 63.200 0.020 0.000 0.852 159 S HN 0.508 nan 8.310 nan 0.000 0.457 160 S N 0.680 116.415 115.700 0.058 0.000 2.356 160 S HA -0.036 4.435 4.470 0.002 0.000 0.223 160 S C 2.101 176.732 174.600 0.051 0.000 1.032 160 S CA 1.520 59.751 58.200 0.052 0.000 1.005 160 S CB -0.827 62.412 63.200 0.064 0.000 0.867 160 S HN 0.706 nan 8.310 nan 0.000 0.449 161 A N 0.936 123.812 122.820 0.093 0.000 1.933 161 A HA -0.075 4.246 4.320 0.002 0.000 0.218 161 A C 1.989 179.612 177.584 0.065 0.000 1.175 161 A CA 1.626 53.725 52.037 0.104 0.000 0.628 161 A CB -0.650 18.512 19.000 0.269 0.000 0.814 161 A HN 0.727 nan 8.150 nan 0.000 0.444 162 E N -0.651 119.579 120.200 0.049 0.000 2.152 162 E HA -0.177 4.174 4.350 0.002 0.000 0.192 162 E C 2.201 178.806 176.600 0.008 0.000 0.983 162 E CA 1.014 57.427 56.400 0.021 0.000 0.818 162 E CB -0.128 29.571 29.700 -0.000 0.000 0.758 162 E HN 0.734 nan 8.360 nan 0.000 0.467 163 Q N 0.347 120.153 119.800 0.010 0.000 2.119 163 Q HA -0.140 4.202 4.340 0.002 0.000 0.201 163 Q C 2.226 178.228 176.000 0.003 0.000 0.972 163 Q CA 0.762 56.567 55.803 0.004 0.000 0.847 163 Q CB -0.013 28.729 28.738 0.007 0.000 0.903 163 Q HN 0.168 nan 8.270 nan 0.000 0.433 164 L N 1.061 122.287 121.223 0.005 0.000 2.046 164 L HA -0.182 4.159 4.340 0.002 0.000 0.208 164 L C 2.095 178.965 176.870 0.000 0.000 1.077 164 L CA 1.950 56.789 54.840 -0.001 0.000 0.747 164 L CB -0.471 41.579 42.059 -0.014 0.000 0.896 164 L HN 0.200 nan 8.230 nan 0.000 0.432 165 E N -0.550 119.653 120.200 0.005 0.000 2.077 165 E HA -0.310 4.041 4.350 0.002 0.000 0.193 165 E C 2.110 178.708 176.600 -0.005 0.000 0.989 165 E CA 1.337 57.739 56.400 0.005 0.000 0.800 165 E CB -0.170 29.538 29.700 0.013 0.000 0.746 165 E HN 0.711 nan 8.360 nan 0.000 0.452 166 E N 0.762 120.956 120.200 -0.010 0.000 2.085 166 E HA -0.270 4.082 4.350 0.002 0.000 0.194 166 E C 2.108 178.692 176.600 -0.027 0.000 0.994 166 E CA 1.400 57.786 56.400 -0.023 0.000 0.801 166 E CB -0.023 29.664 29.700 -0.022 0.000 0.743 166 E HN 0.097 nan 8.360 nan 0.000 0.453 167 K N 0.318 120.713 120.400 -0.009 0.000 2.025 167 K HA -0.132 4.189 4.320 0.002 0.000 0.207 167 K C 2.291 178.904 176.600 0.022 0.000 1.049 167 K CA 1.281 57.572 56.287 0.007 0.000 0.933 167 K CB -0.111 32.401 32.500 0.019 0.000 0.714 167 K HN 0.195 nan 8.250 nan 0.000 0.438 168 L N 0.970 122.204 121.223 0.019 0.000 2.083 168 L HA -0.160 4.181 4.340 0.002 0.000 0.209 168 L C 2.125 179.011 176.870 0.026 0.000 1.083 168 L CA 0.907 55.766 54.840 0.032 0.000 0.752 168 L CB -0.287 41.784 42.059 0.019 0.000 0.899 168 L HN 0.239 nan 8.230 nan 0.000 0.433 169 L N -0.832 120.386 121.223 -0.008 0.000 2.599 169 L HA -0.059 4.283 4.340 0.002 0.000 0.230 169 L C 1.651 178.464 176.870 -0.095 0.000 1.141 169 L CA -0.037 54.785 54.840 -0.030 0.000 0.877 169 L CB -0.449 41.591 42.059 -0.032 0.000 1.009 169 L HN 0.177 nan 8.230 nan 0.000 0.447 170 D N 0.385 120.693 120.400 -0.154 0.000 2.149 170 D HA -0.081 4.560 4.640 0.002 0.000 0.198 170 D C 0.482 176.353 176.300 -0.714 0.000 0.990 170 D CA 1.401 55.139 54.000 -0.436 0.000 0.839 170 D CB 0.174 40.676 40.800 -0.496 0.000 0.948 170 D HN 0.082 nan 8.370 nan 0.000 0.460 171 F N 0.000 119.949 119.950 -0.001 0.000 2.286 171 F HA 0.000 4.528 4.527 0.002 0.000 0.279 171 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 171 F CB 0.000 38.999 39.000 -0.001 0.000 1.145 171 F HN 0.000 nan 8.300 nan 0.000 0.574