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 3mml_1_H DATA FIRST_RESID 1 DATA SEQUENCE STLGTVHNYG DQALLLEFDS TAEVLAWTET LREAELLGVV DIVPAARTVL DATA SEQUENCE VKLAGPRYQA PTRQRLGKLR VRPEAITHQP PGDRVDVTID VVYDGADLHE DATA SEQUENCE VASLTGXTPA QVIAAHTGTP WRVGFCGFAP GFAYLVDGDA RLQVPRRAEP DATA SEQUENCE RTSVPAGAVA LAGEFSGVYP RQSPGGWQLI GHTDAVXFDV NRDKPALLTP DATA SEQUENCE GXWVQFRAV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.843 174.600 0.405 0.000 1.055 1 S CA 0.000 58.364 58.200 0.274 0.000 1.107 1 S CB 0.000 63.325 63.200 0.208 0.000 0.593 2 T N 1.405 116.154 114.554 0.325 0.000 2.918 2 T HA 0.691 5.041 4.350 0.000 0.000 0.286 2 T C -0.315 174.460 174.700 0.125 0.000 1.026 2 T CA -0.816 61.445 62.100 0.267 0.000 1.031 2 T CB 0.474 69.424 68.868 0.135 0.000 1.046 2 T HN 0.535 nan 8.240 nan 0.000 0.479 3 L N 3.154 124.319 121.223 -0.097 0.000 2.499 3 L HA 0.344 4.684 4.340 0.000 0.000 0.281 3 L C 1.576 178.293 176.870 -0.255 0.000 1.234 3 L CA 0.040 54.642 54.840 -0.395 0.000 0.839 3 L CB 0.196 41.995 42.059 -0.435 0.000 1.104 3 L HN 0.915 nan 8.230 nan 0.000 0.500 4 G N 0.902 109.485 108.800 -0.361 0.000 3.286 4 G HA2 0.158 4.118 3.960 0.000 0.000 0.173 4 G HA3 0.158 4.118 3.960 0.000 0.000 0.173 4 G C -0.286 174.427 174.900 -0.311 0.000 1.704 4 G CA -0.282 44.646 45.100 -0.286 0.000 1.041 4 G HN 0.518 nan 8.290 nan 0.000 0.561 5 T N 0.381 114.730 114.554 -0.342 0.000 2.901 5 T HA 0.407 4.757 4.350 0.000 0.000 0.301 5 T C -0.382 174.052 174.700 -0.443 0.000 1.012 5 T CA 0.109 61.977 62.100 -0.387 0.000 1.135 5 T CB 1.387 70.003 68.868 -0.420 0.000 0.936 5 T HN 0.200 nan 8.240 nan 0.000 0.539 6 V N 5.409 125.091 119.914 -0.386 0.000 2.340 6 V HA 0.230 4.350 4.120 0.000 0.000 0.277 6 V C -0.054 175.905 176.094 -0.226 0.000 1.017 6 V CA -0.945 61.193 62.300 -0.270 0.000 0.820 6 V CB 0.485 32.204 31.823 -0.174 0.000 1.028 6 V HN 0.860 nan 8.190 nan 0.000 0.436 7 H N 2.651 121.688 119.070 -0.055 0.000 2.562 7 H HA 0.338 4.894 4.556 0.000 0.000 0.352 7 H C -0.059 175.284 175.328 0.024 0.000 1.125 7 H CA -0.400 55.641 56.048 -0.012 0.000 1.379 7 H CB 1.197 30.967 29.762 0.013 0.000 1.464 7 H HN 0.443 nan 8.280 nan 0.000 0.563 8 N N 1.605 120.400 118.700 0.158 0.000 2.470 8 N HA -0.029 4.711 4.740 0.000 0.000 0.268 8 N C -0.696 174.901 175.510 0.145 0.000 1.136 8 N CA 0.088 53.209 53.050 0.117 0.000 0.961 8 N CB 0.303 38.828 38.487 0.063 0.000 1.067 8 N HN 0.518 nan 8.380 nan 0.000 0.468 9 Y N 2.508 122.825 120.300 0.028 0.000 2.854 9 Y HA 0.414 4.964 4.550 0.000 0.000 0.330 9 Y C 0.932 176.835 175.900 0.005 0.000 1.037 9 Y CA 0.261 58.364 58.100 0.005 0.000 1.263 9 Y CB -0.166 38.295 38.460 0.002 0.000 1.120 9 Y HN 0.828 nan 8.280 nan 0.000 0.532 10 G N 3.964 112.721 108.800 -0.071 0.000 2.562 10 G HA2 -0.339 3.621 3.960 0.000 0.000 0.250 10 G HA3 -0.339 3.621 3.960 0.000 0.000 0.250 10 G C 0.187 175.104 174.900 0.029 0.000 1.269 10 G CA 0.275 45.357 45.100 -0.030 0.000 0.919 10 G HN 0.692 nan 8.290 nan 0.000 0.574 11 D N -0.414 120.008 120.400 0.038 0.000 2.369 11 D HA 0.138 4.778 4.640 0.000 0.000 0.211 11 D C 1.453 177.792 176.300 0.065 0.000 1.077 11 D CA 1.103 55.129 54.000 0.042 0.000 0.842 11 D CB -0.012 40.803 40.800 0.024 0.000 0.947 11 D HN 0.977 nan 8.370 nan 0.000 0.509 12 Q N -0.591 119.262 119.800 0.088 0.000 2.038 12 Q HA 0.636 4.976 4.340 0.000 0.000 0.240 12 Q C -0.520 175.545 176.000 0.107 0.000 0.831 12 Q CA -0.752 55.113 55.803 0.102 0.000 1.068 12 Q CB 0.968 29.765 28.738 0.099 0.000 1.241 12 Q HN 0.113 nan 8.270 nan 0.000 0.435 13 A N 0.923 123.818 122.820 0.124 0.000 2.609 13 A HA 0.820 5.140 4.320 0.000 0.000 0.291 13 A C -1.866 175.795 177.584 0.129 0.000 1.096 13 A CA -0.743 51.361 52.037 0.113 0.000 0.684 13 A CB 1.457 20.530 19.000 0.122 0.000 1.282 13 A HN 0.265 nan 8.150 nan 0.000 0.412 14 L N 0.617 121.886 121.223 0.077 0.000 2.431 14 L HA 0.602 4.942 4.340 0.000 0.000 0.266 14 L C -1.314 175.578 176.870 0.037 0.000 0.978 14 L CA -0.658 54.229 54.840 0.078 0.000 0.822 14 L CB 2.090 44.175 42.059 0.044 0.000 1.310 14 L HN 0.641 nan 8.230 nan 0.000 0.409 15 L N 3.868 125.144 121.223 0.088 0.000 2.298 15 L HA 0.546 4.886 4.340 0.000 0.000 0.284 15 L C -1.115 175.762 176.870 0.011 0.000 1.013 15 L CA -0.208 54.662 54.840 0.049 0.000 0.824 15 L CB 1.189 43.330 42.059 0.137 0.000 1.221 15 L HN 0.364 nan 8.230 nan 0.000 0.418 16 L N 4.804 125.974 121.223 -0.089 0.000 2.275 16 L HA 0.450 4.790 4.340 0.000 0.000 0.288 16 L C 0.199 176.770 176.870 -0.500 0.000 1.046 16 L CA 0.151 54.804 54.840 -0.311 0.000 0.805 16 L CB 1.262 43.181 42.059 -0.232 0.000 1.193 16 L HN 0.568 nan 8.230 nan 0.000 0.426 17 E N 2.790 122.578 120.200 -0.687 0.000 2.231 17 E HA 0.592 4.942 4.350 0.000 0.000 0.277 17 E C -1.333 174.655 176.600 -1.020 0.000 0.999 17 E CA -0.389 55.663 56.400 -0.580 0.000 0.827 17 E CB 1.362 30.899 29.700 -0.273 0.000 1.101 17 E HN 0.243 nan 8.360 nan 0.000 0.393 18 F N 0.358 120.270 119.950 -0.063 0.000 2.613 18 F HA 0.223 4.750 4.527 0.000 0.000 0.314 18 F C 0.812 176.616 175.800 0.005 0.000 1.075 18 F CA -0.877 57.097 58.000 -0.043 0.000 0.945 18 F CB 1.413 40.399 39.000 -0.024 0.000 1.310 18 F HN 0.333 nan 8.300 nan 0.000 0.467 19 D N 0.043 120.575 120.400 0.219 0.000 2.348 19 D HA 0.064 4.704 4.640 0.000 0.000 0.211 19 D C 0.191 176.582 176.300 0.153 0.000 0.998 19 D CA 0.768 54.854 54.000 0.143 0.000 0.873 19 D CB 0.366 41.235 40.800 0.114 0.000 0.925 19 D HN 0.400 nan 8.370 nan 0.000 0.524 20 S N -2.168 113.647 115.700 0.192 0.000 2.570 20 S HA 0.283 4.753 4.470 0.000 0.000 0.270 20 S C 0.724 175.424 174.600 0.167 0.000 1.149 20 S CA -0.656 57.645 58.200 0.169 0.000 0.837 20 S CB 1.778 65.079 63.200 0.169 0.000 1.124 20 S HN -0.173 nan 8.310 nan 0.000 0.465 21 T N 1.518 116.173 114.554 0.168 0.000 2.867 21 T HA 0.039 4.389 4.350 0.000 0.000 0.268 21 T C 2.158 176.909 174.700 0.085 0.000 1.057 21 T CA 1.510 63.716 62.100 0.176 0.000 1.136 21 T CB -0.766 68.279 68.868 0.294 0.000 0.874 21 T HN 0.907 nan 8.240 nan 0.000 0.466 22 A N 1.805 124.648 122.820 0.039 0.000 1.940 22 A HA -0.165 4.156 4.320 0.000 0.000 0.219 22 A C 2.206 179.777 177.584 -0.021 0.000 1.176 22 A CA 1.620 53.625 52.037 -0.054 0.000 0.631 22 A CB -0.507 18.426 19.000 -0.111 0.000 0.814 22 A HN 0.560 nan 8.150 nan 0.000 0.446 23 E N -0.553 119.660 120.200 0.021 0.000 2.107 23 E HA -0.078 4.272 4.350 0.000 0.000 0.191 23 E C 1.975 178.418 176.600 -0.261 0.000 0.982 23 E CA 0.986 57.379 56.400 -0.012 0.000 0.809 23 E CB -0.198 29.560 29.700 0.097 0.000 0.756 23 E HN 0.397 nan 8.360 nan 0.000 0.459 24 V N 1.560 121.329 119.914 -0.243 0.000 2.255 24 V HA -0.281 3.839 4.120 0.000 0.000 0.247 24 V C 2.292 178.300 176.094 -0.144 0.000 1.051 24 V CA 1.614 63.752 62.300 -0.270 0.000 1.018 24 V CB -0.449 31.361 31.823 -0.022 0.000 0.641 24 V HN 0.274 nan 8.190 nan 0.000 0.445 25 L N -0.034 121.154 121.223 -0.060 0.000 2.046 25 L HA -0.147 4.193 4.340 0.000 0.000 0.208 25 L C 2.726 179.557 176.870 -0.065 0.000 1.077 25 L CA 1.526 56.345 54.840 -0.035 0.000 0.747 25 L CB -0.884 41.162 42.059 -0.021 0.000 0.896 25 L HN 0.359 nan 8.230 nan 0.000 0.432 26 A N -0.357 122.402 122.820 -0.102 0.000 1.877 26 A HA -0.219 4.101 4.320 0.000 0.000 0.216 26 A C 1.906 179.345 177.584 -0.242 0.000 1.186 26 A CA 1.557 53.490 52.037 -0.173 0.000 0.620 26 A CB -0.990 17.889 19.000 -0.202 0.000 0.822 26 A HN 0.493 nan 8.150 nan 0.000 0.443 27 W N 0.252 121.391 121.300 -0.269 0.000 2.436 27 W HA -0.033 4.627 4.660 0.000 0.000 0.284 27 W C 2.573 179.021 176.519 -0.119 0.000 1.225 27 W CA 1.603 58.817 57.345 -0.218 0.000 1.271 27 W CB -0.743 28.484 29.460 -0.389 0.000 1.114 27 W HN 0.242 nan 8.180 nan 0.000 0.559 28 T N -0.034 114.556 114.554 0.060 0.000 2.684 28 T HA -0.250 4.100 4.350 0.000 0.000 0.267 28 T C 1.494 176.208 174.700 0.023 0.000 1.036 28 T CA 1.753 63.881 62.100 0.048 0.000 1.148 28 T CB -0.311 68.571 68.868 0.023 0.000 0.863 28 T HN 0.232 nan 8.240 nan 0.000 0.436 29 E N 0.266 120.456 120.200 -0.017 0.000 2.051 29 E HA -0.127 4.223 4.350 0.000 0.000 0.192 29 E C 2.484 179.061 176.600 -0.039 0.000 0.991 29 E CA 1.436 57.817 56.400 -0.033 0.000 0.799 29 E CB -0.134 29.531 29.700 -0.058 0.000 0.748 29 E HN 0.427 nan 8.360 nan 0.000 0.449 30 T N 1.528 116.038 114.554 -0.074 0.000 2.720 30 T HA -0.158 4.192 4.350 0.000 0.000 0.268 30 T C 1.975 176.686 174.700 0.018 0.000 1.037 30 T CA 0.938 62.989 62.100 -0.081 0.000 1.144 30 T CB -0.199 68.528 68.868 -0.234 0.000 0.864 30 T HN 0.087 nan 8.240 nan 0.000 0.444 31 L N -0.005 121.266 121.223 0.080 0.000 2.056 31 L HA -0.014 4.326 4.340 0.000 0.000 0.207 31 L C 2.898 179.797 176.870 0.048 0.000 1.078 31 L CA 1.246 56.143 54.840 0.096 0.000 0.749 31 L CB -0.383 41.753 42.059 0.130 0.000 0.901 31 L HN 0.096 nan 8.230 nan 0.000 0.433 32 R N 0.139 120.658 120.500 0.031 0.000 2.083 32 R HA -0.184 4.156 4.340 0.000 0.000 0.237 32 R C 2.222 178.527 176.300 0.008 0.000 1.137 32 R CA 1.675 57.784 56.100 0.015 0.000 0.951 32 R CB -0.108 30.198 30.300 0.010 0.000 0.851 32 R HN 0.362 nan 8.270 nan 0.000 0.434 33 E N -0.603 119.598 120.200 0.001 0.000 2.204 33 E HA -0.161 4.189 4.350 0.000 0.000 0.195 33 E C 1.743 178.345 176.600 0.002 0.000 0.990 33 E CA 0.913 57.310 56.400 -0.004 0.000 0.821 33 E CB -0.003 29.686 29.700 -0.018 0.000 0.750 33 E HN 0.413 nan 8.360 nan 0.000 0.477 34 A N 0.972 123.800 122.820 0.013 0.000 2.066 34 A HA -0.154 4.166 4.320 0.000 0.000 0.218 34 A C 0.634 178.229 177.584 0.017 0.000 1.157 34 A CA 0.515 52.565 52.037 0.022 0.000 0.670 34 A CB -0.189 18.836 19.000 0.043 0.000 0.804 34 A HN 0.254 nan 8.150 nan 0.000 0.453 35 E N -0.865 119.342 120.200 0.011 0.000 2.228 35 E HA -0.196 4.154 4.350 0.000 0.000 0.213 35 E C -0.952 175.647 176.600 -0.001 0.000 1.282 35 E CA 0.108 56.509 56.400 0.002 0.000 0.707 35 E CB -1.644 28.056 29.700 0.000 0.000 1.150 35 E HN 0.654 nan 8.360 nan 0.000 0.362 36 L N 0.714 121.937 121.223 0.001 0.000 2.485 36 L HA 0.037 4.377 4.340 0.000 0.000 0.275 36 L C 0.794 177.640 176.870 -0.040 0.000 1.207 36 L CA -0.225 54.615 54.840 -0.001 0.000 0.855 36 L CB 0.074 42.142 42.059 0.015 0.000 1.114 36 L HN 0.230 nan 8.230 nan 0.000 0.485 37 L N 3.510 124.716 121.223 -0.029 0.000 2.455 37 L HA 0.307 4.647 4.340 0.000 0.000 0.272 37 L C 1.070 177.751 176.870 -0.315 0.000 1.174 37 L CA 1.400 56.192 54.840 -0.080 0.000 0.869 37 L CB 0.553 42.644 42.059 0.054 0.000 1.130 37 L HN 0.807 nan 8.230 nan 0.000 0.474 38 G N 3.036 111.479 108.800 -0.595 0.000 2.179 38 G HA2 -0.215 3.745 3.960 0.000 0.000 0.260 38 G HA3 -0.215 3.745 3.960 0.000 0.000 0.260 38 G C 0.157 174.748 174.900 -0.516 0.000 0.977 38 G CA 0.031 44.451 45.100 -1.133 0.000 0.641 38 G HN 0.653 nan 8.290 nan 0.000 0.533 39 V N 1.065 120.821 119.914 -0.264 0.000 2.470 39 V HA 0.298 4.418 4.120 0.000 0.000 0.276 39 V C 1.654 177.685 176.094 -0.105 0.000 1.040 39 V CA 0.431 62.651 62.300 -0.133 0.000 1.008 39 V CB 1.475 33.257 31.823 -0.069 0.000 0.990 39 V HN 0.135 nan 8.190 nan 0.000 0.477 40 V N 3.073 122.942 119.914 -0.075 0.000 2.795 40 V HA 0.194 4.314 4.120 0.000 0.000 0.243 40 V C 0.411 176.488 176.094 -0.029 0.000 1.069 40 V CA 1.113 63.384 62.300 -0.048 0.000 1.089 40 V CB 0.210 32.013 31.823 -0.033 0.000 0.756 40 V HN 0.963 nan 8.190 nan 0.000 0.471 41 D N -1.823 118.561 120.400 -0.026 0.000 2.654 41 D HA 0.449 5.089 4.640 0.000 0.000 0.231 41 D C -1.534 174.755 176.300 -0.018 0.000 1.239 41 D CA -0.344 53.646 54.000 -0.018 0.000 0.790 41 D CB 2.113 42.904 40.800 -0.015 0.000 1.480 41 D HN 0.015 nan 8.370 nan 0.000 0.442 42 I N 1.725 122.290 120.570 -0.008 0.000 2.411 42 I HA 0.308 4.478 4.170 0.000 0.000 0.284 42 I C -0.429 175.684 176.117 -0.006 0.000 1.012 42 I CA -0.826 60.473 61.300 -0.002 0.000 1.119 42 I CB 1.949 39.960 38.000 0.017 0.000 1.261 42 I HN 0.054 nan 8.210 nan 0.000 0.448 43 V N 8.277 128.173 119.914 -0.029 0.000 2.259 43 V HA 0.293 4.413 4.120 0.000 0.000 0.267 43 V C -2.044 174.009 176.094 -0.068 0.000 1.051 43 V CA -1.615 60.657 62.300 -0.047 0.000 0.830 43 V CB 0.344 32.120 31.823 -0.079 0.000 1.080 43 V HN 0.529 nan 8.190 nan 0.000 0.467 44 P HA 0.540 nan 4.420 nan 0.000 0.275 44 P C -0.337 176.755 177.300 -0.345 0.000 1.228 44 P CA 0.185 63.225 63.100 -0.099 0.000 0.786 44 P CB 2.062 33.762 31.700 -0.001 0.000 0.927 45 A N 1.377 123.832 122.820 -0.609 0.000 2.583 45 A HA 0.652 4.972 4.320 0.000 0.000 0.299 45 A C 1.262 178.144 177.584 -1.170 0.000 1.258 45 A CA 0.041 51.282 52.037 -1.326 0.000 0.682 45 A CB 0.086 18.675 19.000 -0.684 0.000 1.332 45 A HN 0.347 nan 8.150 nan 0.000 0.485 46 A N -0.682 121.618 122.820 -0.868 0.000 1.892 46 A HA -0.061 4.259 4.320 0.000 0.000 0.218 46 A C 1.567 179.194 177.584 0.072 0.000 1.188 46 A CA 1.983 53.998 52.037 -0.037 0.000 0.631 46 A CB -0.312 18.864 19.000 0.292 0.000 0.822 46 A HN 0.502 nan 8.150 nan 0.000 0.447 47 R N -0.924 119.588 120.500 0.019 0.000 2.569 47 R HA 0.170 4.510 4.340 0.000 0.000 0.422 47 R C -0.468 175.902 176.300 0.116 0.000 0.980 47 R CA 0.877 57.039 56.100 0.104 0.000 1.164 47 R CB 0.064 30.421 30.300 0.096 0.000 1.520 47 R HN 0.678 nan 8.270 nan 0.000 0.567 48 T N -3.307 111.287 114.554 0.068 0.000 2.816 48 T HA 0.631 4.981 4.350 0.000 0.000 0.299 48 T C -0.710 174.051 174.700 0.100 0.000 1.230 48 T CA -0.697 61.451 62.100 0.080 0.000 1.007 48 T CB 2.569 71.419 68.868 -0.031 0.000 1.289 48 T HN -0.213 nan 8.240 nan 0.000 0.508 49 V N 1.697 121.692 119.914 0.134 0.000 2.525 49 V HA 0.488 4.608 4.120 0.000 0.000 0.299 49 V C -0.641 175.452 176.094 -0.001 0.000 1.034 49 V CA -0.891 61.465 62.300 0.093 0.000 0.863 49 V CB 1.662 33.617 31.823 0.219 0.000 0.999 49 V HN 0.910 nan 8.190 nan 0.000 0.423 50 L N 5.828 127.006 121.223 -0.076 0.000 2.264 50 L HA 0.581 4.921 4.340 0.000 0.000 0.289 50 L C -0.770 176.049 176.870 -0.084 0.000 1.044 50 L CA -0.376 54.376 54.840 -0.145 0.000 0.807 50 L CB 1.673 43.571 42.059 -0.269 0.000 1.192 50 L HN 0.471 nan 8.230 nan 0.000 0.425 51 V N 6.015 125.898 119.914 -0.053 0.000 2.318 51 V HA 0.281 4.401 4.120 0.000 0.000 0.271 51 V C 0.179 176.258 176.094 -0.025 0.000 1.030 51 V CA -0.767 61.521 62.300 -0.019 0.000 0.844 51 V CB 1.167 32.998 31.823 0.014 0.000 1.015 51 V HN 0.667 nan 8.190 nan 0.000 0.460 52 K N 5.731 126.111 120.400 -0.032 0.000 2.234 52 K HA 0.647 4.968 4.320 0.000 0.000 0.282 52 K C -0.869 175.725 176.600 -0.012 0.000 1.039 52 K CA -0.380 55.895 56.287 -0.019 0.000 0.928 52 K CB 1.535 34.019 32.500 -0.027 0.000 1.039 52 K HN 0.485 nan 8.250 nan 0.000 0.470 53 L N 1.165 122.397 121.223 0.015 0.000 2.330 53 L HA 0.367 4.707 4.340 0.000 0.000 0.271 53 L C 1.210 178.101 176.870 0.034 0.000 1.013 53 L CA -0.587 54.258 54.840 0.008 0.000 0.816 53 L CB 1.620 43.728 42.059 0.082 0.000 1.287 53 L HN 0.716 nan 8.230 nan 0.000 0.435 54 A N 1.250 124.066 122.820 -0.006 0.000 2.121 54 A HA 0.380 4.700 4.320 0.000 0.000 0.218 54 A C 0.877 178.580 177.584 0.199 0.000 1.154 54 A CA 1.286 53.361 52.037 0.064 0.000 0.679 54 A CB -0.423 18.566 19.000 -0.019 0.000 0.795 54 A HN 0.882 nan 8.150 nan 0.000 0.458 55 G N -3.247 105.738 108.800 0.309 0.000 2.489 55 G HA2 0.425 4.386 3.960 0.000 0.000 0.291 55 G HA3 0.425 4.386 3.960 0.000 0.000 0.291 55 G C -2.682 172.318 174.900 0.166 0.000 1.487 55 G CA -0.252 44.972 45.100 0.208 0.000 0.795 55 G HN -0.168 nan 8.290 nan 0.000 0.513 56 P HA -0.119 nan 4.420 nan 0.000 0.218 56 P C 1.945 179.244 177.300 -0.001 0.000 1.148 56 P CA 1.222 64.348 63.100 0.042 0.000 0.822 56 P CB 0.077 31.788 31.700 0.018 0.000 0.784 57 R N -1.131 119.313 120.500 -0.093 0.000 2.127 57 R HA -0.180 4.160 4.340 0.000 0.000 0.238 57 R C 1.395 177.550 176.300 -0.241 0.000 1.134 57 R CA 1.629 57.599 56.100 -0.217 0.000 0.975 57 R CB -1.557 28.535 30.300 -0.347 0.000 0.865 57 R HN 0.196 nan 8.270 nan 0.000 0.447 58 Y N 1.182 121.492 120.300 0.017 0.000 2.544 58 Y HA 0.027 4.577 4.550 0.000 0.000 0.286 58 Y C 2.586 178.498 175.900 0.020 0.000 1.141 58 Y CA 0.640 58.751 58.100 0.018 0.000 1.299 58 Y CB -0.296 38.176 38.460 0.020 0.000 1.030 58 Y HN 0.218 nan 8.280 nan 0.000 0.543 59 Q N 0.521 120.400 119.800 0.132 0.000 1.975 59 Q HA -0.241 4.099 4.340 0.000 0.000 0.205 59 Q C 2.493 178.533 176.000 0.067 0.000 0.990 59 Q CA 1.977 57.836 55.803 0.093 0.000 0.845 59 Q CB -0.243 28.537 28.738 0.070 0.000 0.913 59 Q HN 0.472 nan 8.270 nan 0.000 0.420 60 A N 0.810 123.655 122.820 0.042 0.000 1.877 60 A HA -0.114 4.206 4.320 0.000 0.000 0.216 60 A C -0.475 177.133 177.584 0.039 0.000 1.186 60 A CA 1.407 53.462 52.037 0.030 0.000 0.620 60 A CB -1.616 17.392 19.000 0.013 0.000 0.822 60 A HN 0.415 nan 8.150 nan 0.000 0.443 61 P HA -0.093 nan 4.420 nan 0.000 0.216 61 P C 1.387 178.733 177.300 0.077 0.000 1.150 61 P CA 1.766 64.904 63.100 0.063 0.000 0.837 61 P CB -0.241 31.506 31.700 0.080 0.000 0.786 62 T N -0.917 113.694 114.554 0.095 0.000 2.821 62 T HA -0.116 4.234 4.350 0.000 0.000 0.267 62 T C 1.890 176.625 174.700 0.059 0.000 1.046 62 T CA 0.931 63.080 62.100 0.082 0.000 1.139 62 T CB -0.426 68.496 68.868 0.090 0.000 0.871 62 T HN 0.111 nan 8.240 nan 0.000 0.454 63 R N 0.856 121.384 120.500 0.047 0.000 2.096 63 R HA -0.127 4.213 4.340 0.000 0.000 0.235 63 R C 2.545 178.860 176.300 0.025 0.000 1.127 63 R CA 1.545 57.660 56.100 0.026 0.000 0.968 63 R CB -0.168 30.142 30.300 0.017 0.000 0.861 63 R HN 0.479 nan 8.270 nan 0.000 0.440 64 Q N 0.223 120.042 119.800 0.032 0.000 2.016 64 Q HA -0.182 4.158 4.340 0.000 0.000 0.200 64 Q C 2.066 178.091 176.000 0.042 0.000 0.978 64 Q CA 1.523 57.345 55.803 0.032 0.000 0.833 64 Q CB 0.048 28.804 28.738 0.030 0.000 0.895 64 Q HN 0.291 nan 8.270 nan 0.000 0.427 65 R N -0.195 120.336 120.500 0.052 0.000 2.091 65 R HA -0.163 4.177 4.340 0.000 0.000 0.238 65 R C 2.300 178.646 176.300 0.076 0.000 1.136 65 R CA 1.346 57.483 56.100 0.061 0.000 0.959 65 R CB -0.346 29.992 30.300 0.064 0.000 0.856 65 R HN 0.228 nan 8.270 nan 0.000 0.437 66 L N -0.109 121.158 121.223 0.074 0.000 2.079 66 L HA -0.104 4.236 4.340 0.000 0.000 0.210 66 L C 2.339 179.264 176.870 0.093 0.000 1.081 66 L CA 2.037 56.931 54.840 0.090 0.000 0.752 66 L CB -1.170 40.919 42.059 0.049 0.000 0.896 66 L HN 0.320 nan 8.230 nan 0.000 0.433 67 G N -1.468 107.368 108.800 0.060 0.000 2.471 67 G HA2 -0.234 3.727 3.960 0.000 0.000 0.219 67 G HA3 -0.234 3.727 3.960 0.000 0.000 0.219 67 G C 1.705 176.654 174.900 0.082 0.000 1.125 67 G CA 0.506 45.639 45.100 0.055 0.000 0.775 67 G HN 0.366 nan 8.290 nan 0.000 0.548 68 K N -1.012 119.441 120.400 0.088 0.000 2.379 68 K HA 0.245 4.565 4.320 0.000 0.000 0.194 68 K C -0.000 176.667 176.600 0.112 0.000 1.031 68 K CA -0.501 55.837 56.287 0.085 0.000 1.037 68 K CB 0.271 32.808 32.500 0.063 0.000 0.824 68 K HN 0.114 nan 8.250 nan 0.000 0.516 69 L N 1.246 122.570 121.223 0.168 0.000 2.397 69 L HA 0.206 4.546 4.340 0.000 0.000 0.271 69 L C -0.240 176.790 176.870 0.265 0.000 1.148 69 L CA 0.477 55.444 54.840 0.211 0.000 0.825 69 L CB 0.751 43.001 42.059 0.318 0.000 1.117 69 L HN -0.068 nan 8.230 nan 0.000 0.456 70 R N 0.856 121.392 120.500 0.060 0.000 2.698 70 R HA 0.755 5.095 4.340 0.000 0.000 0.275 70 R C -1.593 174.474 176.300 -0.389 0.000 1.001 70 R CA -0.606 55.466 56.100 -0.046 0.000 0.896 70 R CB 2.278 32.592 30.300 0.022 0.000 1.218 70 R HN 0.340 nan 8.270 nan 0.000 0.462 71 V N 2.394 121.968 119.914 -0.567 0.000 2.715 71 V HA 0.581 4.701 4.120 0.000 0.000 0.310 71 V C -0.508 175.416 176.094 -0.284 0.000 1.054 71 V CA -0.813 61.107 62.300 -0.633 0.000 0.928 71 V CB 1.947 33.034 31.823 -1.227 0.000 1.007 71 V HN 0.631 nan 8.190 nan 0.000 0.437 72 R N 5.110 125.481 120.500 -0.214 0.000 2.531 72 R HA 0.353 4.693 4.340 0.000 0.000 0.273 72 R C -1.772 174.480 176.300 -0.079 0.000 1.070 72 R CA -1.313 54.720 56.100 -0.110 0.000 1.112 72 R CB 0.446 30.695 30.300 -0.086 0.000 1.049 72 R HN 0.496 nan 8.270 nan 0.000 0.508 73 P HA -0.199 nan 4.420 nan 0.000 0.218 73 P C 0.710 178.009 177.300 -0.002 0.000 1.149 73 P CA 1.098 64.196 63.100 -0.002 0.000 0.817 73 P CB 0.167 31.875 31.700 0.013 0.000 0.785 74 E N 0.392 120.585 120.200 -0.013 0.000 2.347 74 E HA -0.077 4.273 4.350 0.000 0.000 0.196 74 E C 1.686 178.277 176.600 -0.016 0.000 1.008 74 E CA 1.131 57.528 56.400 -0.006 0.000 0.852 74 E CB -0.951 28.744 29.700 -0.009 0.000 0.783 74 E HN 0.136 nan 8.360 nan 0.000 0.505 75 A N 1.198 123.988 122.820 -0.049 0.000 2.121 75 A HA 0.028 4.349 4.320 0.000 0.000 0.218 75 A C 1.261 178.810 177.584 -0.058 0.000 1.154 75 A CA 0.365 52.357 52.037 -0.074 0.000 0.679 75 A CB -0.409 18.503 19.000 -0.146 0.000 0.795 75 A HN 0.196 nan 8.150 nan 0.000 0.458 76 I N 0.297 120.850 120.570 -0.029 0.000 2.291 76 I HA 0.283 4.453 4.170 0.000 0.000 0.290 76 I C 0.431 176.572 176.117 0.040 0.000 1.050 76 I CA 0.381 61.681 61.300 0.000 0.000 1.245 76 I CB 1.429 39.455 38.000 0.043 0.000 1.405 76 I HN 0.012 nan 8.210 nan 0.000 0.478 77 T N 3.290 117.847 114.554 0.006 0.000 2.910 77 T HA 0.500 4.850 4.350 0.000 0.000 0.287 77 T C 0.026 174.706 174.700 -0.033 0.000 1.050 77 T CA -0.277 61.862 62.100 0.064 0.000 1.011 77 T CB 0.878 69.798 68.868 0.087 0.000 1.195 77 T HN 0.665 nan 8.240 nan 0.000 0.540 78 H N -0.548 118.598 119.070 0.127 0.000 3.650 78 H HA 0.473 5.029 4.556 0.000 0.000 0.260 78 H C 0.424 175.859 175.328 0.177 0.000 1.194 78 H CA 0.252 56.387 56.048 0.146 0.000 1.135 78 H CB 0.866 30.670 29.762 0.070 0.000 1.612 78 H HN 0.618 nan 8.280 nan 0.000 0.703 79 Q N 1.180 121.096 119.800 0.194 0.000 2.456 79 Q HA 0.546 4.886 4.340 0.000 0.000 0.283 79 Q C -3.015 172.730 176.000 -0.425 0.000 1.084 79 Q CA -2.277 53.480 55.803 -0.077 0.000 0.801 79 Q CB 1.313 29.996 28.738 -0.092 0.000 1.434 79 Q HN 0.006 nan 8.270 nan 0.000 0.419 80 P HA 0.349 nan 4.420 nan 0.000 0.276 80 P C -2.625 174.344 177.300 -0.551 0.000 1.235 80 P CA -1.327 60.968 63.100 -1.341 0.000 0.772 80 P CB 0.453 31.116 31.700 -1.729 0.000 0.871 81 P HA 0.145 nan 4.420 nan 0.000 0.271 81 P C 1.081 178.280 177.300 -0.167 0.000 1.226 81 P CA 0.689 63.688 63.100 -0.167 0.000 0.765 81 P CB 0.129 31.786 31.700 -0.071 0.000 0.835 82 G N 3.226 111.943 108.800 -0.137 0.000 2.168 82 G HA2 -0.304 3.656 3.960 0.000 0.000 0.263 82 G HA3 -0.304 3.656 3.960 0.000 0.000 0.263 82 G C 0.346 175.162 174.900 -0.140 0.000 0.977 82 G CA 0.330 45.361 45.100 -0.114 0.000 0.659 82 G HN 0.524 nan 8.290 nan 0.000 0.533 83 D N -1.914 118.359 120.400 -0.211 0.000 3.059 83 D HA -0.177 4.463 4.640 0.000 0.000 0.213 83 D C 0.979 177.149 176.300 -0.217 0.000 1.144 83 D CA 1.783 55.639 54.000 -0.240 0.000 0.975 83 D CB -1.061 39.640 40.800 -0.165 0.000 1.125 83 D HN 0.894 nan 8.370 nan 0.000 0.412 84 R N -0.035 120.351 120.500 -0.189 0.000 2.623 84 R HA 0.410 4.751 4.340 0.000 0.000 0.271 84 R C 0.067 176.309 176.300 -0.096 0.000 1.043 84 R CA 0.078 56.110 56.100 -0.114 0.000 1.083 84 R CB 0.854 31.112 30.300 -0.070 0.000 0.974 84 R HN -0.033 nan 8.270 nan 0.000 0.436 85 V N 3.040 122.946 119.914 -0.013 0.000 2.487 85 V HA 0.073 4.193 4.120 0.000 0.000 0.298 85 V C 0.159 176.293 176.094 0.067 0.000 1.028 85 V CA -0.402 61.936 62.300 0.062 0.000 0.860 85 V CB 1.788 33.636 31.823 0.041 0.000 0.991 85 V HN 0.835 nan 8.190 nan 0.000 0.427 86 D N 2.880 123.346 120.400 0.110 0.000 2.149 86 D HA 0.010 4.650 4.640 0.000 0.000 0.201 86 D C 0.311 176.624 176.300 0.022 0.000 0.972 86 D CA 1.447 55.486 54.000 0.065 0.000 0.835 86 D CB 1.018 41.864 40.800 0.077 0.000 0.966 86 D HN 0.292 nan 8.370 nan 0.000 0.476 87 V N -0.048 119.868 119.914 0.004 0.000 3.012 87 V HA 0.284 4.404 4.120 0.000 0.000 0.307 87 V C -1.380 174.676 176.094 -0.063 0.000 1.166 87 V CA -0.451 61.829 62.300 -0.033 0.000 0.974 87 V CB 2.538 34.330 31.823 -0.051 0.000 1.040 87 V HN -0.102 nan 8.190 nan 0.000 0.428 88 T N 6.900 121.418 114.554 -0.060 0.000 2.786 88 T HA 0.624 4.974 4.350 0.000 0.000 0.283 88 T C -0.482 174.174 174.700 -0.074 0.000 0.992 88 T CA -0.063 61.997 62.100 -0.068 0.000 0.954 88 T CB 0.938 69.795 68.868 -0.019 0.000 0.934 88 T HN 0.482 nan 8.240 nan 0.000 0.440 89 I N 3.135 123.632 120.570 -0.121 0.000 2.339 89 I HA 0.283 4.453 4.170 0.000 0.000 0.290 89 I C -0.417 175.749 176.117 0.081 0.000 0.994 89 I CA -0.894 60.381 61.300 -0.042 0.000 1.191 89 I CB 1.336 39.281 38.000 -0.091 0.000 1.343 89 I HN 0.471 nan 8.210 nan 0.000 0.458 90 D N 6.652 127.084 120.400 0.054 0.000 2.295 90 D HA 0.345 4.985 4.640 0.000 0.000 0.248 90 D C -0.429 175.866 176.300 -0.008 0.000 1.154 90 D CA 0.009 54.038 54.000 0.049 0.000 0.857 90 D CB 1.959 42.771 40.800 0.019 0.000 1.117 90 D HN 0.030 nan 8.370 nan 0.000 0.468 91 V N 2.366 122.252 119.914 -0.046 0.000 2.604 91 V HA 0.296 4.416 4.120 0.000 0.000 0.305 91 V C 0.142 176.000 176.094 -0.394 0.000 1.043 91 V CA -0.971 61.137 62.300 -0.320 0.000 0.888 91 V CB 2.285 33.768 31.823 -0.567 0.000 0.995 91 V HN 0.226 nan 8.190 nan 0.000 0.429 92 V N 4.750 124.360 119.914 -0.507 0.000 2.348 92 V HA 0.261 4.381 4.120 0.000 0.000 0.270 92 V C -0.538 175.361 176.094 -0.325 0.000 1.037 92 V CA -0.427 61.675 62.300 -0.331 0.000 0.872 92 V CB 0.564 32.172 31.823 -0.359 0.000 1.002 92 V HN 0.787 nan 8.190 nan 0.000 0.464 93 Y N 3.926 124.205 120.300 -0.035 0.000 2.724 93 Y HA 0.176 4.726 4.550 -0.000 0.000 0.354 93 Y C 1.008 176.917 175.900 0.015 0.000 1.270 93 Y CA -0.686 57.400 58.100 -0.023 0.000 1.902 93 Y CB -0.214 38.227 38.460 -0.032 0.000 1.981 93 Y HN 0.815 nan 8.280 nan 0.000 0.428 94 D N -1.254 119.216 120.400 0.116 0.000 2.538 94 D HA 0.142 4.782 4.640 0.000 0.000 0.231 94 D C 0.914 177.278 176.300 0.107 0.000 1.229 94 D CA -0.316 53.760 54.000 0.127 0.000 0.828 94 D CB -0.119 40.767 40.800 0.143 0.000 1.035 94 D HN 0.338 nan 8.370 nan 0.000 0.495 95 G N 0.159 109.013 108.800 0.090 0.000 2.484 95 G HA2 0.312 4.272 3.960 0.000 0.000 0.235 95 G HA3 0.312 4.272 3.960 0.000 0.000 0.235 95 G C 1.173 176.113 174.900 0.068 0.000 1.282 95 G CA -0.076 45.062 45.100 0.063 0.000 0.857 95 G HN 0.246 nan 8.290 nan 0.000 0.571 96 A N 1.162 124.009 122.820 0.045 0.000 1.972 96 A HA -0.041 4.279 4.320 0.000 0.000 0.219 96 A C 1.662 179.281 177.584 0.059 0.000 1.169 96 A CA 1.853 53.915 52.037 0.043 0.000 0.635 96 A CB -0.013 18.997 19.000 0.017 0.000 0.810 96 A HN 0.544 nan 8.150 nan 0.000 0.446 97 D N -0.972 119.462 120.400 0.056 0.000 2.363 97 D HA 0.109 4.749 4.640 0.000 0.000 0.214 97 D C 1.442 177.777 176.300 0.058 0.000 1.093 97 D CA -0.163 53.871 54.000 0.058 0.000 0.837 97 D CB 0.250 41.077 40.800 0.045 0.000 0.948 97 D HN 0.326 nan 8.370 nan 0.000 0.507 98 L N 1.147 122.409 121.223 0.065 0.000 1.990 98 L HA -0.227 4.113 4.340 0.000 0.000 0.213 98 L C 2.052 178.896 176.870 -0.044 0.000 1.072 98 L CA 1.994 56.841 54.840 0.011 0.000 0.755 98 L CB -0.536 41.531 42.059 0.014 0.000 0.889 98 L HN 0.151 nan 8.230 nan 0.000 0.432 99 H N -0.951 118.128 119.070 0.015 0.000 2.423 99 H HA -0.144 4.412 4.556 0.000 0.000 0.297 99 H C 2.112 177.446 175.328 0.008 0.000 1.075 99 H CA 1.620 57.674 56.048 0.011 0.000 1.342 99 H CB 0.221 29.990 29.762 0.011 0.000 1.395 99 H HN 0.586 nan 8.280 nan 0.000 0.530 100 E N 0.607 120.874 120.200 0.112 0.000 2.072 100 E HA -0.102 4.248 4.350 0.000 0.000 0.191 100 E C 2.334 178.954 176.600 0.033 0.000 0.985 100 E CA 0.716 57.154 56.400 0.064 0.000 0.801 100 E CB 0.273 30.005 29.700 0.053 0.000 0.750 100 E HN 0.076 nan 8.360 nan 0.000 0.452 101 V N 1.315 121.239 119.914 0.018 0.000 2.343 101 V HA -0.298 3.822 4.120 0.000 0.000 0.247 101 V C 2.418 178.506 176.094 -0.010 0.000 1.051 101 V CA 1.821 64.121 62.300 -0.000 0.000 1.036 101 V CB -0.835 30.981 31.823 -0.012 0.000 0.654 101 V HN 0.426 nan 8.190 nan 0.000 0.451 102 A N 0.004 122.808 122.820 -0.027 0.000 1.865 102 A HA -0.248 4.072 4.320 0.000 0.000 0.217 102 A C 2.494 180.074 177.584 -0.007 0.000 1.191 102 A CA 2.542 54.557 52.037 -0.037 0.000 0.623 102 A CB -0.901 18.049 19.000 -0.083 0.000 0.826 102 A HN 0.534 nan 8.150 nan 0.000 0.444 103 S N -0.060 115.648 115.700 0.014 0.000 2.359 103 S HA -0.134 4.336 4.470 0.000 0.000 0.224 103 S C 1.838 176.446 174.600 0.013 0.000 1.035 103 S CA 1.646 59.858 58.200 0.021 0.000 1.018 103 S CB -0.514 62.706 63.200 0.035 0.000 0.876 103 S HN 0.462 nan 8.310 nan 0.000 0.448 104 L N 1.253 122.483 121.223 0.012 0.000 2.093 104 L HA -0.078 4.262 4.340 0.000 0.000 0.208 104 L C 2.774 179.646 176.870 0.004 0.000 1.085 104 L CA 1.489 56.334 54.840 0.008 0.000 0.755 104 L CB -0.897 41.167 42.059 0.008 0.000 0.904 104 L HN 0.470 nan 8.230 nan 0.000 0.435 105 T N -3.192 111.363 114.554 0.002 0.000 3.100 105 T HA 0.359 4.709 4.350 0.000 0.000 0.253 105 T C 1.057 175.757 174.700 -0.001 0.000 1.118 105 T CA 0.251 62.352 62.100 0.001 0.000 1.058 105 T CB -0.117 68.753 68.868 0.003 0.000 0.953 105 T HN 0.471 nan 8.240 nan 0.000 0.515 109 P HA 0.024 nan 4.420 nan 0.000 0.218 109 P C 1.714 178.928 177.300 -0.144 0.000 1.148 109 P CA 1.691 64.667 63.100 -0.206 0.000 0.822 109 P CB -0.279 31.205 31.700 -0.360 0.000 0.784 110 A N -0.239 122.520 122.820 -0.100 0.000 1.877 110 A HA -0.268 4.052 4.320 0.000 0.000 0.216 110 A C 2.275 179.809 177.584 -0.082 0.000 1.186 110 A CA 1.618 53.607 52.037 -0.080 0.000 0.620 110 A CB -1.297 17.675 19.000 -0.047 0.000 0.822 110 A HN 0.183 nan 8.150 nan 0.000 0.443 111 Q N -0.544 119.217 119.800 -0.065 0.000 2.084 111 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 111 Q C 2.191 178.157 176.000 -0.057 0.000 0.978 111 Q CA 1.603 57.376 55.803 -0.050 0.000 0.844 111 Q CB -0.348 28.369 28.738 -0.036 0.000 0.898 111 Q HN 0.507 nan 8.270 nan 0.000 0.426 112 V N 1.144 121.011 119.914 -0.078 0.000 2.287 112 V HA -0.292 3.828 4.120 0.000 0.000 0.248 112 V C 2.153 178.172 176.094 -0.124 0.000 1.053 112 V CA 1.782 64.037 62.300 -0.075 0.000 1.027 112 V CB -0.509 31.259 31.823 -0.091 0.000 0.646 112 V HN 0.339 nan 8.190 nan 0.000 0.447 113 I N 0.487 120.903 120.570 -0.257 0.000 2.179 113 I HA -0.240 3.930 4.170 0.000 0.000 0.242 113 I C 2.663 178.626 176.117 -0.258 0.000 1.088 113 I CA 1.581 62.574 61.300 -0.512 0.000 1.357 113 I CB -0.650 37.006 38.000 -0.573 0.000 1.051 113 I HN 0.276 nan 8.210 nan 0.000 0.409 114 A N 0.668 123.411 122.820 -0.128 0.000 1.933 114 A HA -0.144 4.176 4.320 0.000 0.000 0.218 114 A C 2.525 180.112 177.584 0.005 0.000 1.175 114 A CA 1.888 53.897 52.037 -0.046 0.000 0.628 114 A CB -0.819 18.160 19.000 -0.036 0.000 0.814 114 A HN 0.437 nan 8.150 nan 0.000 0.444 115 A N -1.650 121.182 122.820 0.019 0.000 1.898 115 A HA -0.170 4.150 4.320 0.000 0.000 0.216 115 A C 2.132 179.813 177.584 0.162 0.000 1.181 115 A CA 1.548 53.623 52.037 0.063 0.000 0.620 115 A CB -0.919 18.117 19.000 0.059 0.000 0.819 115 A HN 0.726 nan 8.150 nan 0.000 0.442 116 H N 0.250 119.384 119.070 0.107 0.000 2.387 116 H HA -0.116 4.440 4.556 0.000 0.000 0.299 116 H C 2.187 177.755 175.328 0.399 0.000 1.090 116 H CA 2.087 58.305 56.048 0.283 0.000 1.332 116 H CB 0.176 30.005 29.762 0.112 0.000 1.386 116 H HN 0.611 nan 8.280 nan 0.000 0.516 117 T N -3.046 111.658 114.554 0.250 0.000 3.067 117 T HA 0.080 4.430 4.350 0.000 0.000 0.257 117 T C 2.149 176.943 174.700 0.158 0.000 1.105 117 T CA 0.588 62.838 62.100 0.250 0.000 1.104 117 T CB -0.155 68.833 68.868 0.200 0.000 0.925 117 T HN 0.294 nan 8.240 nan 0.000 0.498 118 G N 1.092 109.952 108.800 0.100 0.000 2.430 118 G HA2 0.162 4.122 3.960 0.000 0.000 0.216 118 G HA3 0.162 4.122 3.960 0.000 0.000 0.216 118 G C 0.510 175.417 174.900 0.013 0.000 1.146 118 G CA 0.354 45.480 45.100 0.043 0.000 0.793 118 G HN 0.531 nan 8.290 nan 0.000 0.537 119 T N 2.298 116.848 114.554 -0.007 0.000 2.792 119 T HA 0.509 4.859 4.350 0.000 0.000 0.280 119 T C -2.754 171.894 174.700 -0.087 0.000 0.990 119 T CA -1.080 60.964 62.100 -0.093 0.000 0.960 119 T CB 2.633 71.387 68.868 -0.190 0.000 0.939 119 T HN -0.123 nan 8.240 nan 0.000 0.439 120 P HA 0.272 nan 4.420 nan 0.000 0.272 120 P C -1.049 176.383 177.300 0.221 0.000 1.223 120 P CA -0.463 62.741 63.100 0.174 0.000 0.784 120 P CB 0.532 32.335 31.700 0.172 0.000 0.923 121 W N 1.243 122.706 121.300 0.272 0.000 2.627 121 W HA 0.571 5.231 4.660 -0.000 0.000 0.339 121 W C 0.573 177.042 176.519 -0.083 0.000 1.058 121 W CA -0.477 56.965 57.345 0.163 0.000 1.223 121 W CB 1.157 30.698 29.460 0.134 0.000 1.389 121 W HN 0.178 nan 8.180 nan 0.000 0.541 122 R N 1.563 121.918 120.500 -0.242 0.000 2.460 122 R HA 0.559 4.899 4.340 0.000 0.000 0.303 122 R C -0.926 175.199 176.300 -0.292 0.000 0.968 122 R CA -0.766 54.849 56.100 -0.808 0.000 0.889 122 R CB 1.595 31.056 30.300 -1.398 0.000 1.123 122 R HN 0.485 nan 8.270 nan 0.000 0.455 123 V N 6.026 125.771 119.914 -0.282 0.000 2.415 123 V HA 0.298 4.418 4.120 0.000 0.000 0.267 123 V C 0.806 176.830 176.094 -0.116 0.000 1.042 123 V CA 0.665 62.874 62.300 -0.151 0.000 1.000 123 V CB 0.593 32.339 31.823 -0.129 0.000 1.015 123 V HN 0.990 nan 8.190 nan 0.000 0.478 124 G N 6.422 115.192 108.800 -0.050 0.000 2.454 124 G HA2 0.141 4.101 3.960 0.000 0.000 0.214 124 G HA3 0.141 4.101 3.960 0.000 0.000 0.214 124 G C 0.217 175.247 174.900 0.215 0.000 1.217 124 G CA 1.121 46.278 45.100 0.093 0.000 0.799 124 G HN 1.035 nan 8.290 nan 0.000 0.538 125 F N -2.544 117.445 119.950 0.065 0.000 2.741 125 F HA 0.700 5.227 4.527 0.000 0.000 0.313 125 F C -1.061 174.811 175.800 0.121 0.000 1.153 125 F CA -2.286 55.740 58.000 0.043 0.000 0.931 125 F CB 0.529 39.517 39.000 -0.019 0.000 1.335 125 F HN -0.040 nan 8.300 nan 0.000 0.460 126 C N 0.900 120.374 119.300 0.290 0.000 2.391 126 C HA 1.027 5.487 4.460 0.000 0.000 0.339 126 C C 0.563 175.779 174.990 0.377 0.000 1.205 126 C CA 0.282 59.459 59.018 0.266 0.000 1.937 126 C CB 0.612 28.444 27.740 0.154 0.000 2.341 126 C HN 1.279 nan 8.230 nan 0.000 0.516 127 G N 0.205 109.270 108.800 0.442 0.000 2.430 127 G HA2 0.514 4.474 3.960 0.000 0.000 0.300 127 G HA3 0.514 4.474 3.960 0.000 0.000 0.300 127 G C -0.398 174.740 174.900 0.397 0.000 1.330 127 G CA 0.337 45.669 45.100 0.386 0.000 0.813 127 G HN 1.122 nan 8.290 nan 0.000 0.487 128 F N -1.247 118.719 119.950 0.026 0.000 2.559 128 F HA -0.130 4.397 4.527 0.000 0.000 0.681 128 F C 0.406 176.093 175.800 -0.189 0.000 0.488 128 F CA 3.104 60.985 58.000 -0.198 0.000 0.759 128 F CB -1.043 37.550 39.000 -0.679 0.000 1.634 128 F HN 2.159 nan 8.300 nan 0.000 0.264 129 A N -0.901 121.854 122.820 -0.107 0.000 2.608 129 A HA 0.687 5.007 4.320 0.000 0.000 0.292 129 A C -2.917 174.587 177.584 -0.133 0.000 1.066 129 A CA -0.725 51.198 52.037 -0.190 0.000 0.676 129 A CB 0.923 19.826 19.000 -0.162 0.000 1.277 129 A HN -0.020 nan 8.150 nan 0.000 0.413 130 P HA 0.365 nan 4.420 nan 0.000 0.263 130 P C 1.014 177.949 177.300 -0.608 0.000 1.195 130 P CA 2.048 64.742 63.100 -0.677 0.000 0.762 130 P CB 0.674 31.604 31.700 -1.284 0.000 0.799 131 G N 2.556 111.218 108.800 -0.229 0.000 2.176 131 G HA2 -0.285 3.675 3.960 0.000 0.000 0.253 131 G HA3 -0.285 3.675 3.960 0.000 0.000 0.253 131 G C -0.053 174.865 174.900 0.030 0.000 0.979 131 G CA -0.518 44.633 45.100 0.086 0.000 0.641 131 G HN 0.526 nan 8.290 nan 0.000 0.530 132 F N 2.537 122.429 119.950 -0.097 0.000 2.438 132 F HA 0.628 5.155 4.527 0.000 0.000 0.360 132 F C 0.525 176.219 175.800 -0.176 0.000 1.118 132 F CA -0.206 57.687 58.000 -0.179 0.000 1.164 132 F CB 0.544 39.439 39.000 -0.175 0.000 1.131 132 F HN 0.428 nan 8.300 nan 0.000 0.527 133 A N 6.230 128.662 122.820 -0.647 0.000 2.288 133 A HA 0.463 4.783 4.320 0.000 0.000 0.320 133 A C -1.665 175.542 177.584 -0.628 0.000 1.217 133 A CA -0.486 51.305 52.037 -0.409 0.000 0.840 133 A CB 0.128 18.967 19.000 -0.269 0.000 1.179 133 A HN 0.689 nan 8.150 nan 0.000 0.504 134 Y N 2.642 122.614 120.300 -0.546 0.000 2.486 134 Y HA 0.358 4.908 4.550 0.000 0.000 0.348 134 Y C 0.222 175.935 175.900 -0.311 0.000 1.000 134 Y CA 0.243 58.008 58.100 -0.558 0.000 1.253 134 Y CB 0.561 38.214 38.460 -1.345 0.000 1.140 134 Y HN 0.484 nan 8.280 nan 0.000 0.526 135 L N 5.538 126.783 121.223 0.037 0.000 2.307 135 L HA 0.722 5.063 4.340 0.000 0.000 0.282 135 L C -0.038 177.147 176.870 0.525 0.000 1.051 135 L CA -0.989 53.963 54.840 0.186 0.000 0.804 135 L CB 0.754 42.860 42.059 0.078 0.000 1.197 135 L HN 0.387 nan 8.230 nan 0.000 0.431 136 V N -2.145 118.064 119.914 0.492 0.000 3.156 136 V HA 0.608 4.728 4.120 0.000 0.000 0.311 136 V C -0.524 175.722 176.094 0.253 0.000 1.208 136 V CA -0.802 61.766 62.300 0.446 0.000 1.063 136 V CB 1.858 33.864 31.823 0.305 0.000 1.098 136 V HN 0.783 nan 8.190 nan 0.000 0.452 137 D N -0.596 119.860 120.400 0.093 0.000 3.041 137 D HA -0.115 4.525 4.640 0.000 0.000 0.220 137 D C 0.550 176.696 176.300 -0.257 0.000 1.157 137 D CA 1.596 55.611 54.000 0.025 0.000 0.876 137 D CB -1.426 39.480 40.800 0.177 0.000 1.107 137 D HN 1.321 nan 8.370 nan 0.000 0.422 138 G N -0.364 107.904 108.800 -0.887 0.000 2.510 138 G HA2 0.302 4.262 3.960 0.000 0.000 0.280 138 G HA3 0.302 4.262 3.960 0.000 0.000 0.280 138 G C -0.300 174.080 174.900 -0.867 0.000 1.386 138 G CA -0.338 43.697 45.100 -1.775 0.000 1.047 138 G HN 0.079 nan 8.290 nan 0.000 0.527 139 D N 0.321 120.352 120.400 -0.616 0.000 2.412 139 D HA 0.194 4.834 4.640 0.000 0.000 0.257 139 D C 1.530 177.760 176.300 -0.117 0.000 1.217 139 D CA 0.389 54.258 54.000 -0.219 0.000 0.897 139 D CB 1.245 42.004 40.800 -0.068 0.000 1.132 139 D HN 0.301 nan 8.370 nan 0.000 0.493 140 A N 5.027 127.790 122.820 -0.095 0.000 2.070 140 A HA -0.198 4.122 4.320 0.000 0.000 0.220 140 A C 2.106 179.683 177.584 -0.012 0.000 1.159 140 A CA 1.093 53.102 52.037 -0.047 0.000 0.656 140 A CB -0.062 18.907 19.000 -0.052 0.000 0.800 140 A HN 0.583 nan 8.150 nan 0.000 0.453 141 R N -0.605 119.891 120.500 -0.007 0.000 2.152 141 R HA 0.039 4.379 4.340 0.000 0.000 0.232 141 R C 1.597 177.914 176.300 0.028 0.000 1.117 141 R CA 0.957 57.061 56.100 0.006 0.000 0.981 141 R CB -0.417 29.885 30.300 0.002 0.000 0.870 141 R HN 0.556 nan 8.270 nan 0.000 0.451 142 L N 0.688 121.952 121.223 0.067 0.000 2.478 142 L HA -0.044 4.296 4.340 0.000 0.000 0.223 142 L C 0.365 177.282 176.870 0.079 0.000 1.140 142 L CA 0.289 55.193 54.840 0.107 0.000 0.842 142 L CB -0.256 41.948 42.059 0.242 0.000 0.953 142 L HN 0.185 nan 8.230 nan 0.000 0.452 143 Q N 0.970 120.799 119.800 0.049 0.000 2.275 143 Q HA 0.061 4.402 4.340 0.000 0.000 0.293 143 Q C -0.615 175.381 176.000 -0.007 0.000 1.129 143 Q CA 0.257 56.066 55.803 0.010 0.000 0.971 143 Q CB 0.918 29.649 28.738 -0.012 0.000 1.098 143 Q HN 0.042 nan 8.270 nan 0.000 0.386 144 V N 5.762 125.661 119.914 -0.026 0.000 2.789 144 V HA 0.529 4.650 4.120 0.000 0.000 0.311 144 V C -2.248 173.815 176.094 -0.051 0.000 1.073 144 V CA -2.203 60.080 62.300 -0.029 0.000 0.921 144 V CB 2.461 34.272 31.823 -0.021 0.000 1.009 144 V HN 0.662 nan 8.190 nan 0.000 0.426 145 P HA 0.312 nan 4.420 nan 0.000 0.274 145 P C -0.606 176.673 177.300 -0.034 0.000 1.246 145 P CA -0.481 62.602 63.100 -0.029 0.000 0.795 145 P CB 0.783 32.481 31.700 -0.004 0.000 1.006 146 R N 0.359 120.844 120.500 -0.025 0.000 2.827 146 R HA 0.136 4.476 4.340 0.000 0.000 0.269 146 R C 0.972 177.298 176.300 0.043 0.000 1.048 146 R CA -0.064 56.040 56.100 0.008 0.000 1.173 146 R CB 0.224 30.561 30.300 0.063 0.000 1.070 146 R HN 0.431 nan 8.270 nan 0.000 0.498 147 R N 0.945 121.489 120.500 0.074 0.000 2.643 147 R HA 0.022 4.362 4.340 0.000 0.000 0.270 147 R C 1.088 177.425 176.300 0.061 0.000 1.061 147 R CA 0.274 56.413 56.100 0.064 0.000 1.107 147 R CB 0.509 30.853 30.300 0.074 0.000 0.999 147 R HN 0.766 nan 8.270 nan 0.000 0.460 148 A N 2.690 125.537 122.820 0.046 0.000 1.873 148 A HA -0.187 4.133 4.320 0.000 0.000 0.218 148 A C 0.653 178.265 177.584 0.047 0.000 1.193 148 A CA 1.411 53.473 52.037 0.042 0.000 0.629 148 A CB -0.106 18.913 19.000 0.032 0.000 0.826 148 A HN 0.752 nan 8.150 nan 0.000 0.447 149 E N -0.525 119.702 120.200 0.045 0.000 2.222 149 E HA 0.449 4.799 4.350 0.000 0.000 0.267 149 E C -2.783 173.848 176.600 0.052 0.000 0.884 149 E CA -2.422 54.005 56.400 0.045 0.000 0.764 149 E CB 1.670 31.390 29.700 0.033 0.000 1.169 149 E HN 0.145 nan 8.360 nan 0.000 0.413 150 P HA 0.111 nan 4.420 nan 0.000 0.272 150 P C -0.692 176.628 177.300 0.034 0.000 1.223 150 P CA -0.117 63.021 63.100 0.063 0.000 0.784 150 P CB 0.593 32.340 31.700 0.078 0.000 0.923 151 R N 0.468 120.977 120.500 0.016 0.000 2.539 151 R HA 0.170 4.510 4.340 0.000 0.000 0.275 151 R C 1.401 177.690 176.300 -0.018 0.000 1.077 151 R CA -0.063 56.029 56.100 -0.012 0.000 1.097 151 R CB 0.229 30.503 30.300 -0.044 0.000 1.018 151 R HN 0.457 nan 8.270 nan 0.000 0.483 152 T N -0.010 114.532 114.554 -0.020 0.000 2.857 152 T HA -0.083 4.267 4.350 0.000 0.000 0.266 152 T C 0.528 175.208 174.700 -0.034 0.000 1.048 152 T CA 1.295 63.383 62.100 -0.019 0.000 1.139 152 T CB 0.100 68.959 68.868 -0.015 0.000 0.874 152 T HN 0.513 nan 8.240 nan 0.000 0.455 153 S N 0.925 116.593 115.700 -0.053 0.000 2.677 153 S HA 0.559 5.029 4.470 0.000 0.000 0.283 153 S C -0.981 173.550 174.600 -0.115 0.000 1.159 153 S CA -0.884 57.272 58.200 -0.073 0.000 1.001 153 S CB 1.347 64.515 63.200 -0.054 0.000 1.032 153 S HN 0.259 nan 8.310 nan 0.000 0.487 154 V N 3.266 123.069 119.914 -0.185 0.000 2.513 154 V HA 0.864 4.984 4.120 0.000 0.000 0.299 154 V C -2.640 173.333 176.094 -0.201 0.000 1.035 154 V CA -2.415 59.724 62.300 -0.269 0.000 0.889 154 V CB 1.367 32.852 31.823 -0.562 0.000 0.988 154 V HN 0.732 nan 8.190 nan 0.000 0.440 155 P HA 0.279 nan 4.420 nan 0.000 0.272 155 P C -0.101 177.179 177.300 -0.034 0.000 1.230 155 P CA 0.035 63.085 63.100 -0.084 0.000 0.788 155 P CB 0.874 32.517 31.700 -0.094 0.000 0.949 156 A N 1.192 124.017 122.820 0.007 0.000 2.488 156 A HA 0.440 4.761 4.320 0.000 0.000 0.249 156 A C 1.422 179.054 177.584 0.079 0.000 1.083 156 A CA 0.663 52.738 52.037 0.063 0.000 0.768 156 A CB -1.445 17.588 19.000 0.055 0.000 1.017 156 A HN 0.897 nan 8.150 nan 0.000 0.496 157 G N 0.767 109.637 108.800 0.118 0.000 2.157 157 G HA2 0.156 4.116 3.960 0.000 0.000 0.248 157 G HA3 0.156 4.116 3.960 0.000 0.000 0.248 157 G C 0.554 175.529 174.900 0.126 0.000 0.979 157 G CA 0.286 45.456 45.100 0.117 0.000 0.650 157 G HN 2.220 nan 8.290 nan 0.000 0.529 158 A N 0.147 123.050 122.820 0.139 0.000 2.522 158 A HA 0.558 4.879 4.320 0.000 0.000 0.256 158 A C 0.651 178.321 177.584 0.143 0.000 1.086 158 A CA 0.593 52.706 52.037 0.128 0.000 0.763 158 A CB 0.581 19.618 19.000 0.062 0.000 1.024 158 A HN 1.184 nan 8.150 nan 0.000 0.502 159 V N 2.760 122.686 119.914 0.020 0.000 2.383 159 V HA 0.602 4.722 4.120 0.000 0.000 0.275 159 V C 0.656 176.708 176.094 -0.071 0.000 1.036 159 V CA 0.486 62.725 62.300 -0.102 0.000 0.889 159 V CB 0.491 32.147 31.823 -0.279 0.000 0.985 159 V HN 1.205 nan 8.190 nan 0.000 0.459 160 A N 5.681 128.500 122.820 -0.001 0.000 2.530 160 A HA 1.000 5.320 4.320 0.000 0.000 0.288 160 A C -1.319 176.336 177.584 0.119 0.000 1.172 160 A CA -0.703 51.423 52.037 0.149 0.000 0.733 160 A CB 1.713 21.000 19.000 0.479 0.000 1.320 160 A HN 0.683 nan 8.150 nan 0.000 0.419 161 L N -0.481 120.793 121.223 0.085 0.000 2.409 161 L HA 0.847 5.187 4.340 0.000 0.000 0.262 161 L C -0.271 176.382 176.870 -0.362 0.000 0.992 161 L CA -0.597 54.172 54.840 -0.120 0.000 0.817 161 L CB 2.392 44.408 42.059 -0.073 0.000 1.350 161 L HN 1.097 nan 8.230 nan 0.000 0.411 162 A N 1.516 123.937 122.820 -0.666 0.000 2.518 162 A HA 0.662 4.982 4.320 0.000 0.000 0.295 162 A C 0.031 177.378 177.584 -0.395 0.000 1.052 162 A CA 0.149 51.756 52.037 -0.717 0.000 0.824 162 A CB 0.976 19.040 19.000 -1.559 0.000 1.325 162 A HN 1.161 nan 8.150 nan 0.000 0.394 163 G N 2.485 111.159 108.800 -0.210 0.000 2.622 163 G HA2 -0.333 3.627 3.960 0.000 0.000 0.307 163 G HA3 -0.333 3.627 3.960 0.000 0.000 0.307 163 G C 0.838 175.622 174.900 -0.194 0.000 1.226 163 G CA 1.322 46.326 45.100 -0.160 0.000 0.997 163 G HN 1.967 nan 8.290 nan 0.000 0.551 164 E N 0.320 120.290 120.200 -0.384 0.000 2.489 164 E HA 0.338 4.688 4.350 0.000 0.000 0.193 164 E C 0.129 176.624 176.600 -0.175 0.000 1.057 164 E CA 0.010 56.220 56.400 -0.316 0.000 0.866 164 E CB -0.034 29.432 29.700 -0.390 0.000 0.916 164 E HN 0.373 nan 8.360 nan 0.000 0.500 165 F N 0.792 120.787 119.950 0.076 0.000 2.470 165 F HA 0.504 5.031 4.527 -0.000 0.000 0.329 165 F C 0.366 176.069 175.800 -0.163 0.000 1.072 165 F CA -1.265 56.770 58.000 0.058 0.000 0.989 165 F CB 1.902 40.930 39.000 0.047 0.000 1.193 165 F HN -0.185 nan 8.300 nan 0.000 0.481 166 S N -0.177 115.495 115.700 -0.046 0.000 2.600 166 S HA 0.937 5.407 4.470 0.000 0.000 0.300 166 S C -0.562 174.019 174.600 -0.032 0.000 1.087 166 S CA -0.277 57.736 58.200 -0.311 0.000 0.965 166 S CB 1.697 64.166 63.200 -1.219 0.000 1.089 166 S HN 1.133 nan 8.310 nan 0.000 0.496 167 G N 0.596 109.368 108.800 -0.046 0.000 2.632 167 G HA2 0.521 4.481 3.960 0.000 0.000 0.292 167 G HA3 0.521 4.481 3.960 0.000 0.000 0.292 167 G C -2.070 172.560 174.900 -0.450 0.000 1.465 167 G CA -0.419 44.415 45.100 -0.442 0.000 0.824 167 G HN 0.831 nan 8.290 nan 0.000 0.509 168 V N 1.198 120.752 119.914 -0.600 0.000 2.378 168 V HA 0.333 4.453 4.120 0.000 0.000 0.288 168 V C -0.799 175.090 176.094 -0.341 0.000 1.016 168 V CA -0.857 61.267 62.300 -0.294 0.000 0.840 168 V CB 0.972 32.737 31.823 -0.096 0.000 0.994 168 V HN 0.630 nan 8.190 nan 0.000 0.431 169 Y N 7.690 127.950 120.300 -0.066 0.000 2.605 169 Y HA 0.132 4.682 4.550 -0.000 0.000 0.336 169 Y C -0.924 175.026 175.900 0.082 0.000 1.111 169 Y CA -1.277 56.888 58.100 0.108 0.000 1.422 169 Y CB 0.740 39.233 38.460 0.054 0.000 1.193 169 Y HN 0.510 nan 8.280 nan 0.000 0.526 170 P HA -0.082 nan 4.420 nan 0.000 0.220 170 P C -0.033 177.363 177.300 0.160 0.000 1.152 170 P CA 1.343 64.542 63.100 0.165 0.000 0.812 170 P CB 0.676 32.466 31.700 0.150 0.000 0.792 171 R N -0.884 119.719 120.500 0.172 0.000 2.867 171 R HA 0.318 4.658 4.340 0.000 0.000 0.268 171 R C -0.003 176.361 176.300 0.106 0.000 1.014 171 R CA -1.035 55.133 56.100 0.115 0.000 0.946 171 R CB 0.139 30.485 30.300 0.077 0.000 1.208 171 R HN 0.038 nan 8.270 nan 0.000 0.477 172 Q N 1.624 121.453 119.800 0.048 0.000 2.274 172 Q HA 0.178 4.518 4.340 0.000 0.000 0.280 172 Q C -0.690 175.317 176.000 0.012 0.000 1.047 172 Q CA 0.575 56.383 55.803 0.008 0.000 0.907 172 Q CB 0.499 29.231 28.738 -0.010 0.000 1.171 172 Q HN 0.725 nan 8.270 nan 0.000 0.381 173 S N 3.764 119.461 115.700 -0.006 0.000 2.611 173 S HA 0.629 5.100 4.470 0.000 0.000 0.268 173 S C -3.044 171.550 174.600 -0.010 0.000 1.156 173 S CA -1.265 56.946 58.200 0.019 0.000 0.817 173 S CB 1.803 65.067 63.200 0.106 0.000 1.122 173 S HN 0.508 nan 8.310 nan 0.000 0.466 174 P HA 0.523 nan 4.420 nan 0.000 0.271 174 P C -0.151 177.199 177.300 0.084 0.000 1.218 174 P CA 0.146 63.260 63.100 0.023 0.000 0.780 174 P CB 0.686 32.409 31.700 0.038 0.000 0.901 175 G N 0.008 108.797 108.800 -0.019 0.000 2.766 175 G HA2 0.477 4.437 3.960 0.000 0.000 0.297 175 G HA3 0.477 4.437 3.960 0.000 0.000 0.297 175 G C 0.158 175.092 174.900 0.055 0.000 1.431 175 G CA -0.505 44.584 45.100 -0.017 0.000 1.042 175 G HN 0.478 nan 8.290 nan 0.000 0.542 176 G N -0.190 108.717 108.800 0.177 0.000 3.233 176 G HA2 0.299 4.259 3.960 0.000 0.000 0.234 176 G HA3 0.299 4.259 3.960 0.000 0.000 0.234 176 G C 0.007 175.130 174.900 0.372 0.000 1.137 176 G CA -0.374 44.867 45.100 0.235 0.000 0.763 176 G HN 0.386 nan 8.290 nan 0.000 0.549 177 W N 0.206 121.558 121.300 0.086 0.000 2.215 177 W HA 0.585 5.245 4.660 -0.000 0.000 0.342 177 W C 0.254 176.814 176.519 0.067 0.000 1.237 177 W CA -1.321 56.082 57.345 0.096 0.000 1.283 177 W CB 0.581 30.127 29.460 0.144 0.000 1.131 177 W HN -0.124 nan 8.180 nan 0.000 0.606 178 Q N 1.507 121.434 119.800 0.211 0.000 2.307 178 Q HA 0.309 4.649 4.340 0.000 0.000 0.259 178 Q C -0.705 175.363 176.000 0.114 0.000 0.998 178 Q CA 0.140 56.008 55.803 0.108 0.000 0.923 178 Q CB 0.090 28.847 28.738 0.032 0.000 1.196 178 Q HN 0.275 nan 8.270 nan 0.000 0.416 179 L N 5.908 127.184 121.223 0.088 0.000 2.278 179 L HA 0.264 4.604 4.340 0.000 0.000 0.287 179 L C 1.041 177.926 176.870 0.026 0.000 1.072 179 L CA -0.151 54.725 54.840 0.061 0.000 0.819 179 L CB 0.225 42.304 42.059 0.033 0.000 1.176 179 L HN 0.752 nan 8.230 nan 0.000 0.435 180 I N -0.911 119.652 120.570 -0.012 0.000 4.035 180 I HA 0.573 4.743 4.170 0.000 0.000 0.321 180 I C 0.776 176.909 176.117 0.027 0.000 1.289 180 I CA 0.048 61.349 61.300 0.001 0.000 1.236 180 I CB 0.654 38.624 38.000 -0.050 0.000 1.076 180 I HN 0.596 nan 8.210 nan 0.000 0.418 181 G N 0.979 109.729 108.800 -0.085 0.000 2.428 181 G HA2 0.404 4.364 3.960 0.000 0.000 0.304 181 G HA3 0.404 4.364 3.960 0.000 0.000 0.304 181 G C -1.816 173.029 174.900 -0.092 0.000 1.303 181 G CA -0.304 44.691 45.100 -0.176 0.000 0.825 181 G HN 0.504 nan 8.290 nan 0.000 0.484 182 H N -1.467 117.478 119.070 -0.208 0.000 2.961 182 H HA 0.808 5.364 4.556 0.000 0.000 0.371 182 H C -1.733 173.529 175.328 -0.110 0.000 1.190 182 H CA -0.341 55.635 56.048 -0.120 0.000 1.138 182 H CB 1.879 31.602 29.762 -0.066 0.000 1.816 182 H HN 0.691 nan 8.280 nan 0.000 0.551 183 T N 0.352 114.871 114.554 -0.058 0.000 2.908 183 T HA 0.210 4.560 4.350 0.000 0.000 0.290 183 T C -0.074 174.660 174.700 0.055 0.000 1.034 183 T CA -0.515 61.545 62.100 -0.067 0.000 1.010 183 T CB 1.249 70.114 68.868 -0.005 0.000 1.068 183 T HN 0.655 nan 8.240 nan 0.000 0.481 184 D N 1.595 122.012 120.400 0.028 0.000 2.369 184 D HA 0.266 4.906 4.640 0.000 0.000 0.211 184 D C 0.769 177.092 176.300 0.038 0.000 1.077 184 D CA 0.034 54.068 54.000 0.058 0.000 0.842 184 D CB 0.386 41.215 40.800 0.049 0.000 0.947 184 D HN 0.674 nan 8.370 nan 0.000 0.509 185 A N 0.987 123.823 122.820 0.026 0.000 2.498 185 A HA 0.293 4.613 4.320 0.000 0.000 0.239 185 A C 0.806 178.406 177.584 0.028 0.000 1.068 185 A CA -0.143 51.905 52.037 0.019 0.000 0.766 185 A CB 0.552 19.558 19.000 0.011 0.000 1.003 185 A HN -0.048 nan 8.150 nan 0.000 0.497 189 D N 4.836 124.873 120.400 -0.605 0.000 2.616 189 D HA 0.256 4.896 4.640 0.000 0.000 0.238 189 D C -0.042 175.914 176.300 -0.574 0.000 1.354 189 D CA -0.267 53.494 54.000 -0.399 0.000 0.970 189 D CB 2.247 42.934 40.800 -0.187 0.000 1.369 189 D HN 0.354 nan 8.370 nan 0.000 0.585 190 V N 4.150 123.805 119.914 -0.431 0.000 2.594 190 V HA -0.171 3.949 4.120 0.000 0.000 0.253 190 V C 1.379 177.371 176.094 -0.169 0.000 1.069 190 V CA 1.849 63.980 62.300 -0.282 0.000 1.082 190 V CB -0.408 31.390 31.823 -0.041 0.000 0.680 190 V HN 0.532 nan 8.190 nan 0.000 0.469 191 N N -1.123 117.495 118.700 -0.137 0.000 2.353 191 N HA 0.082 4.822 4.740 0.000 0.000 0.185 191 N C 0.899 176.354 175.510 -0.091 0.000 1.098 191 N CA -0.192 52.805 53.050 -0.088 0.000 0.872 191 N CB 0.204 38.657 38.487 -0.058 0.000 0.970 191 N HN 0.346 nan 8.380 nan 0.000 0.467 192 R N 1.168 121.591 120.500 -0.129 0.000 2.539 192 R HA 0.041 4.381 4.340 0.000 0.000 0.275 192 R C 0.256 176.496 176.300 -0.100 0.000 1.077 192 R CA -0.180 55.854 56.100 -0.111 0.000 1.097 192 R CB 0.569 30.786 30.300 -0.138 0.000 1.018 192 R HN 0.085 nan 8.270 nan 0.000 0.483 193 D N 2.613 122.972 120.400 -0.067 0.000 2.149 193 D HA -0.145 4.495 4.640 0.000 0.000 0.198 193 D C -0.189 176.080 176.300 -0.052 0.000 0.990 193 D CA 1.690 55.660 54.000 -0.050 0.000 0.839 193 D CB 0.265 41.044 40.800 -0.035 0.000 0.948 193 D HN 0.385 nan 8.370 nan 0.000 0.460 194 K N 0.672 121.035 120.400 -0.061 0.000 2.419 194 K HA 0.185 4.505 4.320 0.000 0.000 0.244 194 K C -1.891 174.647 176.600 -0.104 0.000 1.045 194 K CA -1.579 54.675 56.287 -0.055 0.000 1.004 194 K CB 2.388 34.868 32.500 -0.033 0.000 1.376 194 K HN -0.184 nan 8.250 nan 0.000 0.460 195 P HA -0.219 nan 4.420 nan 0.000 0.214 195 P C -0.114 176.962 177.300 -0.374 0.000 1.163 195 P CA 1.012 63.879 63.100 -0.388 0.000 0.889 195 P CB 0.259 31.709 31.700 -0.417 0.000 0.790 196 A N -0.939 121.870 122.820 -0.019 0.000 2.289 196 A HA 0.250 4.570 4.320 0.000 0.000 0.298 196 A C 1.020 178.633 177.584 0.048 0.000 1.208 196 A CA -0.423 51.719 52.037 0.176 0.000 0.845 196 A CB -0.107 19.058 19.000 0.276 0.000 1.125 196 A HN 0.084 nan 8.150 nan 0.000 0.517 197 L N 3.114 124.357 121.223 0.034 0.000 2.093 197 L HA 0.086 4.426 4.340 0.000 0.000 0.208 197 L C 0.417 177.278 176.870 -0.015 0.000 1.085 197 L CA 1.701 56.538 54.840 -0.006 0.000 0.755 197 L CB -0.308 41.743 42.059 -0.013 0.000 0.904 197 L HN 0.634 nan 8.230 nan 0.000 0.435 198 L N 0.414 121.628 121.223 -0.015 0.000 2.280 198 L HA 0.376 4.716 4.340 0.000 0.000 0.287 198 L C -0.389 176.471 176.870 -0.017 0.000 1.023 198 L CA -0.396 54.419 54.840 -0.041 0.000 0.819 198 L CB 1.194 43.200 42.059 -0.089 0.000 1.212 198 L HN -0.103 nan 8.230 nan 0.000 0.420 199 T N 3.026 117.569 114.554 -0.019 0.000 2.823 199 T HA 0.393 4.743 4.350 0.000 0.000 0.279 199 T C -2.432 172.255 174.700 -0.021 0.000 0.998 199 T CA -1.449 60.650 62.100 -0.002 0.000 0.994 199 T CB 1.717 70.587 68.868 0.004 0.000 0.960 199 T HN 0.287 nan 8.240 nan 0.000 0.448 200 P HA 0.348 nan 4.420 nan 0.000 0.261 200 P C 0.537 177.811 177.300 -0.043 0.000 1.173 200 P CA 1.033 64.126 63.100 -0.011 0.000 0.760 200 P CB 0.050 31.774 31.700 0.040 0.000 0.783 204 V N 2.477 122.490 119.914 0.166 0.000 2.555 204 V HA 0.614 4.734 4.120 0.000 0.000 0.302 204 V C -0.521 175.560 176.094 -0.022 0.000 1.038 204 V CA -0.971 61.303 62.300 -0.043 0.000 0.887 204 V CB 1.724 33.389 31.823 -0.263 0.000 0.991 204 V HN 0.422 nan 8.190 nan 0.000 0.434 205 Q N 2.361 122.086 119.800 -0.125 0.000 2.333 205 Q HA 0.632 4.972 4.340 0.000 0.000 0.267 205 Q C -1.609 174.279 176.000 -0.187 0.000 1.012 205 Q CA -0.267 55.506 55.803 -0.049 0.000 0.824 205 Q CB 1.565 30.313 28.738 0.018 0.000 1.290 205 Q HN 0.565 nan 8.270 nan 0.000 0.449 206 F N 1.976 122.008 119.950 0.137 0.000 2.399 206 F HA 0.557 5.084 4.527 0.000 0.000 0.334 206 F C 0.291 176.194 175.800 0.172 0.000 1.097 206 F CA -0.486 57.603 58.000 0.148 0.000 1.076 206 F CB 1.417 40.531 39.000 0.189 0.000 1.162 206 F HN 0.396 nan 8.300 nan 0.000 0.495 207 R N 1.906 122.615 120.500 0.347 0.000 2.532 207 R HA 0.752 5.092 4.340 0.000 0.000 0.297 207 R C -1.161 175.311 176.300 0.288 0.000 0.984 207 R CA -0.775 55.474 56.100 0.249 0.000 0.884 207 R CB 1.349 31.732 30.300 0.138 0.000 1.182 207 R HN 0.793 nan 8.270 nan 0.000 0.442 208 A N 3.467 126.474 122.820 0.312 0.000 2.401 208 A HA 0.484 4.804 4.320 0.000 0.000 0.259 208 A C -0.584 177.105 177.584 0.175 0.000 1.103 208 A CA -0.313 51.931 52.037 0.344 0.000 0.789 208 A CB 1.080 20.251 19.000 0.285 0.000 1.035 208 A HN 0.514 nan 8.150 nan 0.000 0.491 209 V N 0.000 119.990 119.914 0.127 0.000 2.409 209 V HA 0.000 4.120 4.120 0.000 0.000 0.244 209 V CA 0.000 62.337 62.300 0.062 0.000 1.235 209 V CB 0.000 31.839 31.823 0.026 0.000 1.184 209 V HN 0.000 nan 8.190 nan 0.000 0.556