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 3mo9_1_A DATA FIRST_RESID 16 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY SSWAHTCGGT LIRQNWVMTA AHCVDRELTR DATA SEQUENCE VVVGEHNLNQ NNGTEQYVGV QKIVVHPYWN TDDAGYDIAL LRLAQSVTLN DATA SEQUENCE SYVQLGVLPR AGTILANNSP cYITGWGLTR XTNGQLAQTL QQAYLPTVDY DATA SEQUENCE AICSSYWGST VKNSMVCAGG DGRSGCQGDS GGPLHcLVNG QYAVHGVTSF DATA SEQUENCE VRLGCVTRKP TVFTRVSAYI SWINNVIASN 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.120 176.094 0.043 0.000 1.182 16 V CA 0.000 62.324 62.300 0.039 0.000 1.235 16 V CB 0.000 31.830 31.823 0.011 0.000 1.184 17 V N 3.312 123.256 119.914 0.050 0.000 2.509 17 V HA 0.707 5.045 4.120 0.364 0.000 0.284 17 V C 1.284 177.410 176.094 0.053 0.000 1.047 17 V CA 0.952 63.281 62.300 0.049 0.000 0.952 17 V CB 1.333 33.184 31.823 0.047 0.000 0.988 17 V HN 1.638 nan 8.190 nan 0.000 0.469 18 G N 3.566 112.396 108.800 0.050 0.000 2.249 18 G HA2 -0.146 4.033 3.960 0.364 0.000 0.273 18 G HA3 -0.146 4.033 3.960 0.364 0.000 0.273 18 G C 0.443 175.384 174.900 0.069 0.000 1.036 18 G CA 0.161 45.294 45.100 0.056 0.000 0.824 18 G HN 1.317 nan 8.290 nan 0.000 0.504 19 G N -1.167 107.669 108.800 0.061 0.000 2.531 19 G HA2 0.901 5.080 3.960 0.364 0.000 0.313 19 G HA3 0.901 5.080 3.960 0.364 0.000 0.313 19 G C 0.203 175.142 174.900 0.065 0.000 1.238 19 G CA 0.482 45.624 45.100 0.070 0.000 0.994 19 G HN 1.337 nan 8.290 nan 0.000 0.493 20 T N -2.547 112.052 114.554 0.074 0.000 2.916 20 T HA 0.535 5.103 4.350 0.364 0.000 0.292 20 T C -0.381 174.347 174.700 0.048 0.000 1.055 20 T CA -0.737 61.401 62.100 0.063 0.000 1.009 20 T CB 2.232 71.148 68.868 0.079 0.000 1.118 20 T HN 0.524 nan 8.240 nan 0.000 0.497 21 E N 0.678 120.905 120.200 0.044 0.000 2.417 21 E HA 0.414 4.982 4.350 0.364 0.000 0.261 21 E C 0.217 176.868 176.600 0.086 0.000 1.000 21 E CA -0.546 55.882 56.400 0.047 0.000 0.919 21 E CB 0.420 30.158 29.700 0.064 0.000 0.955 21 E HN 0.838 nan 8.360 nan 0.000 0.455 22 A N 5.008 127.898 122.820 0.116 0.000 2.407 22 A HA 0.092 4.631 4.320 0.364 0.000 0.248 22 A C 0.064 177.748 177.584 0.166 0.000 1.082 22 A CA -0.536 51.602 52.037 0.170 0.000 0.785 22 A CB 0.565 19.723 19.000 0.264 0.000 1.020 22 A HN 0.670 nan 8.150 nan 0.000 0.489 23 Q N 0.553 120.360 119.800 0.012 0.000 2.392 23 Q HA 0.032 4.590 4.340 0.364 0.000 0.262 23 Q C 1.284 177.214 176.000 -0.117 0.000 1.003 23 Q CA 0.207 55.968 55.803 -0.069 0.000 0.888 23 Q CB 0.560 29.217 28.738 -0.134 0.000 1.260 23 Q HN 0.871 nan 8.270 nan 0.000 0.435 24 R N 1.175 121.527 120.500 -0.246 0.000 2.280 24 R HA -0.099 4.460 4.340 0.364 0.000 0.207 24 R C 0.400 176.686 176.300 -0.022 0.000 1.043 24 R CA 1.538 57.435 56.100 -0.339 0.000 1.006 24 R CB -0.014 29.944 30.300 -0.571 0.000 0.885 24 R HN 0.493 nan 8.270 nan 0.000 0.467 25 N N -0.622 118.021 118.700 -0.096 0.000 2.235 25 N HA 0.098 5.057 4.740 0.364 0.000 0.231 25 N C 0.154 175.488 175.510 -0.295 0.000 1.177 25 N CA -0.298 52.657 53.050 -0.159 0.000 0.874 25 N CB 0.722 39.050 38.487 -0.264 0.000 1.097 25 N HN -0.002 nan 8.380 nan 0.000 0.518 26 S N -0.560 114.887 115.700 -0.422 0.000 2.414 26 S HA 0.077 4.766 4.470 0.364 0.000 0.227 26 S C -0.363 173.558 174.600 -1.132 0.000 1.022 26 S CA 0.516 58.165 58.200 -0.919 0.000 0.958 26 S CB -0.167 62.284 63.200 -1.249 0.000 0.797 26 S HN 0.606 nan 8.310 nan 0.000 0.493 27 W N 1.678 122.864 121.300 -0.190 0.000 1.890 27 W HA 0.378 5.260 4.660 0.370 0.000 0.293 27 W C -2.346 174.139 176.519 -0.057 0.000 0.895 27 W CA -1.477 55.739 57.345 -0.215 0.000 1.968 27 W CB 0.612 29.909 29.460 -0.273 0.000 2.198 27 W HN 0.041 nan 8.180 nan 0.000 0.401 28 P HA -0.114 nan 4.420 nan 0.000 0.233 28 P C 1.432 178.820 177.300 0.147 0.000 1.167 28 P CA 1.222 64.384 63.100 0.104 0.000 0.770 28 P CB 0.303 32.011 31.700 0.013 0.000 0.837 29 S N -1.752 114.059 115.700 0.186 0.000 2.593 29 S HA 0.002 4.691 4.470 0.364 0.000 0.217 29 S C 1.036 175.763 174.600 0.211 0.000 0.966 29 S CA -0.301 58.012 58.200 0.189 0.000 0.914 29 S CB -0.685 62.634 63.200 0.198 0.000 0.776 29 S HN 0.056 nan 8.310 nan 0.000 0.523 30 Q N 1.839 121.788 119.800 0.248 0.000 2.313 30 Q HA 0.524 5.082 4.340 0.364 0.000 0.266 30 Q C -0.422 175.747 176.000 0.280 0.000 0.989 30 Q CA -0.363 55.587 55.803 0.246 0.000 0.890 30 Q CB 0.489 29.351 28.738 0.207 0.000 1.200 30 Q HN 0.620 nan 8.270 nan 0.000 0.396 31 I N -0.298 120.443 120.570 0.284 0.000 2.957 31 I HA 0.676 5.064 4.170 0.364 0.000 0.310 31 I C -0.773 175.562 176.117 0.364 0.000 1.063 31 I CA -0.766 60.694 61.300 0.267 0.000 1.033 31 I CB 2.472 40.558 38.000 0.144 0.000 1.230 31 I HN 0.451 nan 8.210 nan 0.000 0.447 32 S N 3.706 119.524 115.700 0.197 0.000 2.433 32 S HA 0.653 5.341 4.470 0.364 0.000 0.310 32 S C -0.864 173.758 174.600 0.037 0.000 1.097 32 S CA -0.563 57.707 58.200 0.115 0.000 1.103 32 S CB 0.525 63.583 63.200 -0.238 0.000 0.992 32 S HN 0.713 nan 8.310 nan 0.000 0.469 33 L N 6.018 127.246 121.223 0.009 0.000 2.265 33 L HA 0.539 5.098 4.340 0.364 0.000 0.288 33 L C -0.457 176.389 176.870 -0.040 0.000 1.058 33 L CA 0.481 55.309 54.840 -0.019 0.000 0.809 33 L CB 0.972 43.021 42.059 -0.017 0.000 1.179 33 L HN 0.735 nan 8.230 nan 0.000 0.429 34 Q N 4.414 124.241 119.800 0.044 0.000 2.413 34 Q HA 0.490 5.049 4.340 0.364 0.000 0.276 34 Q C -1.680 174.536 176.000 0.360 0.000 1.099 34 Q CA -0.786 55.096 55.803 0.133 0.000 0.814 34 Q CB 2.564 31.357 28.738 0.091 0.000 1.379 34 Q HN 0.652 nan 8.270 nan 0.000 0.436 35 Y N -2.436 118.042 120.300 0.297 0.000 2.562 35 Y HA 0.445 5.201 4.550 0.344 0.000 0.343 35 Y C 0.978 176.942 175.900 0.106 0.000 1.025 35 Y CA -1.169 57.098 58.100 0.278 0.000 1.082 35 Y CB 1.382 39.898 38.460 0.094 0.000 1.264 35 Y HN 0.656 nan 8.280 nan 0.000 0.478 36 S N 0.782 116.379 115.700 -0.172 0.000 2.535 36 S HA -0.100 4.588 4.470 0.364 0.000 0.259 36 S C 0.304 174.783 174.600 -0.202 0.000 0.977 36 S CA 1.070 59.170 58.200 -0.166 0.000 0.962 36 S CB -1.292 61.851 63.200 -0.095 0.000 0.742 36 S HN 0.894 nan 8.310 nan 0.000 0.530 37 S N -1.477 114.060 115.700 -0.272 0.000 2.740 37 S HA 0.783 5.472 4.470 0.364 0.000 0.300 37 S C -1.209 173.125 174.600 -0.443 0.000 1.147 37 S CA -1.144 56.919 58.200 -0.229 0.000 0.871 37 S CB 0.523 63.663 63.200 -0.099 0.000 1.173 37 S HN 0.421 nan 8.310 nan 0.000 0.510 38 W N -0.054 121.148 121.300 -0.162 0.000 2.689 38 W HA 0.773 5.650 4.660 0.362 0.000 0.340 38 W C -0.142 176.219 176.519 -0.263 0.000 1.060 38 W CA -0.566 56.648 57.345 -0.219 0.000 1.218 38 W CB 2.020 31.387 29.460 -0.156 0.000 1.410 38 W HN 0.982 nan 8.180 nan 0.000 0.528 39 A N 1.400 124.088 122.820 -0.220 0.000 2.371 39 A HA 0.473 5.012 4.320 0.364 0.000 0.311 39 A C -1.423 176.082 177.584 -0.132 0.000 1.068 39 A CA -0.858 51.035 52.037 -0.240 0.000 0.744 39 A CB 0.563 19.311 19.000 -0.420 0.000 1.239 39 A HN 0.770 nan 8.150 nan 0.000 0.435 40 H N 1.054 120.080 119.070 -0.075 0.000 2.964 40 H HA 0.326 5.025 4.556 0.237 0.000 0.328 40 H C 0.946 176.347 175.328 0.121 0.000 1.030 40 H CA 1.715 57.753 56.048 -0.016 0.000 1.445 40 H CB 1.099 30.800 29.762 -0.101 0.000 1.449 40 H HN 0.588 nan 8.280 nan 0.000 0.581 41 T N 2.810 117.165 114.554 -0.332 0.000 2.987 41 T HA 0.172 4.740 4.350 0.364 0.000 0.248 41 T C -0.001 174.527 174.700 -0.286 0.000 0.997 41 T CA 0.785 62.824 62.100 -0.103 0.000 1.013 41 T CB -0.239 68.729 68.868 0.167 0.000 1.077 41 T HN 0.811 nan 8.240 nan 0.000 0.483 42 C N -1.057 117.941 119.300 -0.503 0.000 3.272 42 C HA 0.929 5.608 4.460 0.364 0.000 0.363 42 C C 0.655 175.621 174.990 -0.040 0.000 1.514 42 C CA -0.548 58.357 59.018 -0.188 0.000 1.185 42 C CB 1.015 28.706 27.740 -0.082 0.000 1.716 42 C HN 0.426 nan 8.230 nan 0.000 0.440 43 G N -0.921 107.965 108.800 0.143 0.000 2.887 43 G HA2 0.938 5.117 3.960 0.364 0.000 0.277 43 G HA3 0.938 5.117 3.960 0.364 0.000 0.277 43 G C -0.182 174.791 174.900 0.122 0.000 1.346 43 G CA -0.243 45.002 45.100 0.243 0.000 1.058 43 G HN 2.318 nan 8.290 nan 0.000 0.535 44 G N -2.522 106.359 108.800 0.135 0.000 2.322 44 G HA2 0.530 4.708 3.960 0.364 0.000 0.295 44 G HA3 0.530 4.708 3.960 0.364 0.000 0.295 44 G C -1.436 173.528 174.900 0.107 0.000 1.369 44 G CA -0.273 44.880 45.100 0.088 0.000 0.821 44 G HN 0.826 nan 8.290 nan 0.000 0.536 45 T N 0.462 115.070 114.554 0.090 0.000 2.881 45 T HA 0.492 5.060 4.350 0.364 0.000 0.290 45 T C -0.760 174.004 174.700 0.107 0.000 1.000 45 T CA -0.440 61.722 62.100 0.103 0.000 0.978 45 T CB 1.843 70.755 68.868 0.074 0.000 0.997 45 T HN 0.636 nan 8.240 nan 0.000 0.443 46 L N 4.984 126.277 121.223 0.117 0.000 2.418 46 L HA 0.416 4.974 4.340 0.364 0.000 0.274 46 L C 0.815 177.751 176.870 0.109 0.000 1.135 46 L CA 0.212 55.119 54.840 0.111 0.000 0.870 46 L CB -0.088 42.032 42.059 0.102 0.000 1.154 46 L HN 0.791 nan 8.230 nan 0.000 0.462 47 I N 0.672 121.314 120.570 0.120 0.000 4.323 47 I HA 0.408 4.796 4.170 0.364 0.000 0.328 47 I C 0.407 176.585 176.117 0.102 0.000 1.310 47 I CA -0.239 61.118 61.300 0.096 0.000 1.186 47 I CB 0.080 38.121 38.000 0.067 0.000 1.130 47 I HN 0.379 nan 8.210 nan 0.000 0.411 48 R N 1.144 121.741 120.500 0.162 0.000 2.817 48 R HA 0.398 4.956 4.340 0.364 0.000 0.268 48 R C 0.159 176.541 176.300 0.138 0.000 1.027 48 R CA -0.637 55.561 56.100 0.163 0.000 0.928 48 R CB 0.907 31.367 30.300 0.267 0.000 1.228 48 R HN 0.060 nan 8.270 nan 0.000 0.469 49 Q N 0.870 120.729 119.800 0.098 0.000 2.234 49 Q HA -0.158 4.400 4.340 0.364 0.000 0.206 49 Q C 0.644 176.661 176.000 0.027 0.000 0.980 49 Q CA 1.742 57.578 55.803 0.055 0.000 0.869 49 Q CB 0.086 28.846 28.738 0.037 0.000 0.912 49 Q HN 0.442 nan 8.270 nan 0.000 0.436 50 N N -1.853 116.864 118.700 0.028 0.000 2.291 50 N HA 0.031 4.990 4.740 0.364 0.000 0.244 50 N C -1.329 174.015 175.510 -0.276 0.000 1.216 50 N CA -0.160 52.817 53.050 -0.122 0.000 0.879 50 N CB 0.016 38.388 38.487 -0.191 0.000 1.167 50 N HN 0.056 nan 8.380 nan 0.000 0.515 51 W N 0.199 121.491 121.300 -0.013 0.000 2.883 51 W HA 0.643 5.515 4.660 0.354 0.000 0.335 51 W C -0.823 175.693 176.519 -0.005 0.000 1.083 51 W CA -0.746 56.588 57.345 -0.018 0.000 1.233 51 W CB 2.024 31.465 29.460 -0.033 0.000 1.412 51 W HN -0.323 nan 8.180 nan 0.000 0.490 52 V N 4.413 124.484 119.914 0.261 0.000 2.680 52 V HA 0.492 4.830 4.120 0.364 0.000 0.309 52 V C -0.352 175.846 176.094 0.173 0.000 1.052 52 V CA -1.207 61.194 62.300 0.170 0.000 0.908 52 V CB 1.956 33.838 31.823 0.098 0.000 1.001 52 V HN 0.596 nan 8.190 nan 0.000 0.431 53 M N 3.942 123.615 119.600 0.122 0.000 2.268 53 M HA 0.660 5.359 4.480 0.364 0.000 0.344 53 M C -0.487 175.846 176.300 0.056 0.000 1.106 53 M CA 0.309 55.667 55.300 0.097 0.000 1.010 53 M CB 1.621 34.268 32.600 0.078 0.000 1.649 53 M HN 0.831 nan 8.290 nan 0.000 0.443 54 T N 2.633 117.202 114.554 0.026 0.000 2.654 54 T HA 0.824 5.393 4.350 0.364 0.000 0.289 54 T C -1.466 173.169 174.700 -0.109 0.000 1.062 54 T CA -0.439 61.642 62.100 -0.033 0.000 1.041 54 T CB 1.444 70.289 68.868 -0.039 0.000 1.417 54 T HN 0.826 nan 8.240 nan 0.000 0.510 55 A N 0.593 123.293 122.820 -0.200 0.000 2.331 55 A HA 0.719 5.258 4.320 0.364 0.000 0.283 55 A C 1.542 178.853 177.584 -0.456 0.000 1.142 55 A CA 0.236 52.077 52.037 -0.328 0.000 0.812 55 A CB 0.243 19.024 19.000 -0.365 0.000 1.074 55 A HN 1.216 nan 8.150 nan 0.000 0.497 56 A N 1.445 123.893 122.820 -0.619 0.000 1.917 56 A HA -0.229 4.309 4.320 0.364 0.000 0.219 56 A C 1.850 179.017 177.584 -0.694 0.000 1.182 56 A CA 2.047 53.586 52.037 -0.830 0.000 0.633 56 A CB -1.149 16.865 19.000 -1.643 0.000 0.819 56 A HN 1.138 nan 8.150 nan 0.000 0.448 57 H N -1.569 117.111 119.070 -0.651 0.000 2.521 57 H HA -0.073 4.710 4.556 0.378 0.000 0.286 57 H C 1.847 177.142 175.328 -0.056 0.000 1.034 57 H CA 1.361 57.329 56.048 -0.133 0.000 1.278 57 H CB -0.816 28.995 29.762 0.082 0.000 1.386 57 H HN 0.446 nan 8.280 nan 0.000 0.567 58 C N 1.414 120.368 119.300 -0.577 0.000 2.432 58 C HA -0.017 4.662 4.460 0.364 0.000 0.280 58 C C 2.376 177.280 174.990 -0.143 0.000 1.353 58 C CA 0.799 59.616 59.018 -0.335 0.000 1.766 58 C CB -0.611 26.930 27.740 -0.330 0.000 1.924 58 C HN 0.658 nan 8.230 nan 0.000 0.509 59 V N -2.653 117.187 119.914 -0.123 0.000 3.043 59 V HA 0.273 4.611 4.120 0.364 0.000 0.357 59 V C 0.782 176.883 176.094 0.012 0.000 1.372 59 V CA 0.368 62.641 62.300 -0.046 0.000 1.214 59 V CB -0.598 31.204 31.823 -0.035 0.000 1.224 59 V HN 0.173 nan 8.190 nan 0.000 0.507 60 D N 1.691 122.121 120.400 0.050 0.000 2.117 60 D HA -0.040 4.818 4.640 0.364 0.000 0.197 60 D C 1.283 177.623 176.300 0.066 0.000 0.987 60 D CA 1.083 55.157 54.000 0.122 0.000 0.829 60 D CB 0.067 40.981 40.800 0.190 0.000 0.961 60 D HN 0.513 nan 8.370 nan 0.000 0.460 61 R N 1.363 121.875 120.500 0.019 0.000 2.490 61 R HA 0.115 4.674 4.340 0.364 0.000 0.280 61 R C 0.343 176.636 176.300 -0.012 0.000 1.077 61 R CA -0.111 55.979 56.100 -0.016 0.000 1.065 61 R CB 0.653 30.904 30.300 -0.081 0.000 1.003 61 R HN 0.030 nan 8.270 nan 0.000 0.470 62 E N 3.836 124.031 120.200 -0.007 0.000 2.515 62 E HA 0.048 4.616 4.350 0.364 0.000 0.315 62 E C -0.065 176.534 176.600 -0.002 0.000 1.523 62 E CA 0.168 56.570 56.400 0.004 0.000 1.704 62 E CB -0.212 29.494 29.700 0.009 0.000 1.395 62 E HN 0.335 nan 8.360 nan 0.000 0.490 63 L N -0.035 121.184 121.223 -0.006 0.000 2.365 63 L HA 0.350 4.909 4.340 0.364 0.000 0.267 63 L C 0.955 177.865 176.870 0.067 0.000 1.033 63 L CA -0.729 54.119 54.840 0.013 0.000 0.802 63 L CB 1.062 43.101 42.059 -0.033 0.000 1.267 63 L HN -0.033 nan 8.230 nan 0.000 0.457 64 T N 0.377 114.992 114.554 0.100 0.000 2.824 64 T HA 0.605 5.174 4.350 0.364 0.000 0.277 64 T C -0.325 174.548 174.700 0.289 0.000 0.975 64 T CA -0.530 61.660 62.100 0.150 0.000 0.966 64 T CB 1.145 70.076 68.868 0.106 0.000 1.054 64 T HN 0.712 nan 8.240 nan 0.000 0.533 65 R N -1.565 118.983 120.500 0.079 0.000 2.709 65 R HA 0.624 5.182 4.340 0.364 0.000 0.270 65 R C -2.410 173.821 176.300 -0.115 0.000 1.038 65 R CA -0.892 55.113 56.100 -0.158 0.000 0.872 65 R CB 0.608 30.546 30.300 -0.604 0.000 1.259 65 R HN 0.387 nan 8.270 nan 0.000 0.473 66 V N 1.752 121.601 119.914 -0.107 0.000 2.513 66 V HA 0.542 4.880 4.120 0.364 0.000 0.299 66 V C -0.624 175.411 176.094 -0.099 0.000 1.035 66 V CA -0.675 61.583 62.300 -0.069 0.000 0.889 66 V CB 1.913 33.711 31.823 -0.041 0.000 0.988 66 V HN 0.538 nan 8.190 nan 0.000 0.440 67 V N 5.549 125.405 119.914 -0.098 0.000 2.444 67 V HA 0.545 4.884 4.120 0.364 0.000 0.294 67 V C -0.149 175.875 176.094 -0.115 0.000 1.022 67 V CA -0.610 61.579 62.300 -0.185 0.000 0.850 67 V CB 1.773 33.466 31.823 -0.217 0.000 0.992 67 V HN 0.735 nan 8.190 nan 0.000 0.426 68 V N 1.619 121.451 119.914 -0.137 0.000 2.975 68 V HA 0.991 5.329 4.120 0.364 0.000 0.318 68 V C 1.028 177.095 176.094 -0.045 0.000 1.077 68 V CA 0.096 62.378 62.300 -0.030 0.000 1.000 68 V CB 1.178 32.995 31.823 -0.009 0.000 1.066 68 V HN 1.560 nan 8.190 nan 0.000 0.452 69 G N 0.950 109.787 108.800 0.062 0.000 2.203 69 G HA2 -0.258 3.920 3.960 0.364 0.000 0.263 69 G HA3 -0.258 3.920 3.960 0.364 0.000 0.263 69 G C 0.049 174.975 174.900 0.044 0.000 1.012 69 G CA 0.721 45.863 45.100 0.071 0.000 0.749 69 G HN 1.350 nan 8.290 nan 0.000 0.512 70 E N -0.864 119.404 120.200 0.115 0.000 2.366 70 E HA 0.594 5.163 4.350 0.364 0.000 0.266 70 E C 0.830 177.683 176.600 0.422 0.000 1.051 70 E CA -0.369 56.121 56.400 0.150 0.000 0.884 70 E CB 0.733 30.446 29.700 0.022 0.000 1.006 70 E HN 0.466 nan 8.360 nan 0.000 0.417 71 H N 2.331 121.551 119.070 0.250 0.000 1.955 71 H HA 0.309 5.083 4.556 0.364 0.000 0.196 71 H C -0.500 175.061 175.328 0.389 0.000 0.891 71 H CA 0.004 56.248 56.048 0.327 0.000 1.001 71 H CB 0.400 30.251 29.762 0.147 0.000 1.195 71 H HN 0.399 nan 8.280 nan 0.000 0.384 72 N N 1.473 120.278 118.700 0.175 0.000 2.444 72 N HA 0.102 5.061 4.740 0.364 0.000 0.262 72 N C 0.585 176.101 175.510 0.010 0.000 0.974 72 N CA -0.052 53.045 53.050 0.079 0.000 0.933 72 N CB 1.176 39.711 38.487 0.081 0.000 1.137 72 N HN 0.416 nan 8.380 nan 0.000 0.498 73 L N 2.525 123.696 121.223 -0.087 0.000 2.265 73 L HA -0.127 4.431 4.340 0.364 0.000 0.215 73 L C 1.702 178.522 176.870 -0.084 0.000 1.117 73 L CA 0.829 55.543 54.840 -0.210 0.000 0.782 73 L CB -0.161 41.683 42.059 -0.358 0.000 0.914 73 L HN 0.600 nan 8.230 nan 0.000 0.441 74 N N -2.081 116.600 118.700 -0.032 0.000 2.282 74 N HA 0.010 4.968 4.740 0.364 0.000 0.185 74 N C 0.341 175.855 175.510 0.006 0.000 1.099 74 N CA 0.088 53.132 53.050 -0.010 0.000 0.878 74 N CB 0.448 38.934 38.487 -0.001 0.000 0.993 74 N HN 0.250 nan 8.380 nan 0.000 0.481 75 Q N 1.085 120.895 119.800 0.016 0.000 2.377 75 Q HA 0.238 4.796 4.340 0.364 0.000 0.271 75 Q C -1.055 174.963 176.000 0.030 0.000 1.077 75 Q CA -0.743 55.075 55.803 0.025 0.000 0.820 75 Q CB 1.933 30.691 28.738 0.033 0.000 1.347 75 Q HN 0.087 nan 8.270 nan 0.000 0.444 76 N N 0.891 119.608 118.700 0.028 0.000 2.452 76 N HA -0.024 4.935 4.740 0.364 0.000 0.266 76 N C 0.047 175.566 175.510 0.015 0.000 1.209 76 N CA 0.589 53.656 53.050 0.029 0.000 0.929 76 N CB 0.348 38.850 38.487 0.025 0.000 1.063 76 N HN 0.471 nan 8.380 nan 0.000 0.472 77 N N 2.348 121.049 118.700 0.002 0.000 2.415 77 N HA 0.148 5.107 4.740 0.364 0.000 0.176 77 N C 0.821 176.280 175.510 -0.085 0.000 1.042 77 N CA 0.539 53.571 53.050 -0.030 0.000 0.902 77 N CB 0.302 38.772 38.487 -0.030 0.000 0.986 77 N HN 0.744 nan 8.380 nan 0.000 0.447 78 G N 0.130 108.888 108.800 -0.069 0.000 2.143 78 G HA2 -0.284 3.895 3.960 0.364 0.000 0.249 78 G HA3 -0.284 3.895 3.960 0.364 0.000 0.249 78 G C 0.770 175.589 174.900 -0.134 0.000 0.981 78 G CA 0.974 46.026 45.100 -0.081 0.000 0.665 78 G HN 0.473 nan 8.290 nan 0.000 0.528 79 T N -2.731 111.714 114.554 -0.182 0.000 3.087 79 T HA 0.452 5.021 4.350 0.364 0.000 0.283 79 T C 0.280 174.873 174.700 -0.179 0.000 0.956 79 T CA 0.528 62.486 62.100 -0.236 0.000 0.894 79 T CB 0.833 69.388 68.868 -0.523 0.000 1.160 79 T HN 0.282 nan 8.240 nan 0.000 0.532 80 E N 2.281 122.360 120.200 -0.202 0.000 2.354 80 E HA 0.467 5.035 4.350 0.364 0.000 0.269 80 E C -0.328 176.024 176.600 -0.414 0.000 1.036 80 E CA -0.000 56.177 56.400 -0.372 0.000 0.876 80 E CB 0.590 29.932 29.700 -0.596 0.000 1.009 80 E HN 0.498 nan 8.360 nan 0.000 0.416 81 Q N 1.769 121.311 119.800 -0.429 0.000 2.337 81 Q HA 0.432 4.990 4.340 0.364 0.000 0.266 81 Q C -1.139 174.576 176.000 -0.475 0.000 1.023 81 Q CA -0.705 54.900 55.803 -0.331 0.000 0.829 81 Q CB 1.542 30.195 28.738 -0.141 0.000 1.306 81 Q HN 0.518 nan 8.270 nan 0.000 0.449 82 Y N 0.573 120.807 120.300 -0.110 0.000 2.335 82 Y HA 0.590 5.356 4.550 0.360 0.000 0.338 82 Y C -0.364 175.444 175.900 -0.154 0.000 0.977 82 Y CA -0.950 57.047 58.100 -0.172 0.000 1.114 82 Y CB 1.859 40.186 38.460 -0.222 0.000 1.182 82 Y HN 0.350 nan 8.280 nan 0.000 0.463 83 V N 3.127 123.018 119.914 -0.038 0.000 2.733 83 V HA 0.751 5.089 4.120 0.364 0.000 0.306 83 V C -0.048 175.997 176.094 -0.081 0.000 1.084 83 V CA -0.562 61.704 62.300 -0.056 0.000 0.905 83 V CB 1.568 33.356 31.823 -0.059 0.000 1.010 83 V HN 0.902 nan 8.190 nan 0.000 0.424 84 G N 4.604 113.364 108.800 -0.066 0.000 2.554 84 G HA2 0.429 4.607 3.960 0.364 0.000 0.238 84 G HA3 0.429 4.607 3.960 0.364 0.000 0.238 84 G C -0.386 174.484 174.900 -0.049 0.000 1.259 84 G CA -0.213 44.859 45.100 -0.047 0.000 0.843 84 G HN 0.939 nan 8.290 nan 0.000 0.582 85 V N 1.743 121.642 119.914 -0.025 0.000 2.406 85 V HA 0.154 4.492 4.120 0.364 0.000 0.272 85 V C 1.111 177.181 176.094 -0.039 0.000 1.043 85 V CA -0.078 62.199 62.300 -0.039 0.000 0.915 85 V CB 1.234 33.053 31.823 -0.006 0.000 0.988 85 V HN 1.015 nan 8.190 nan 0.000 0.466 86 Q N 4.159 123.908 119.800 -0.085 0.000 2.304 86 Q HA 0.187 4.745 4.340 0.364 0.000 0.204 86 Q C 0.776 176.735 176.000 -0.070 0.000 0.936 86 Q CA 0.698 56.452 55.803 -0.080 0.000 0.878 86 Q CB 0.550 29.215 28.738 -0.121 0.000 0.983 86 Q HN 0.672 nan 8.270 nan 0.000 0.516 87 K N 0.339 120.679 120.400 -0.099 0.000 2.464 87 K HA 0.463 5.001 4.320 0.364 0.000 0.253 87 K C -1.661 174.933 176.600 -0.011 0.000 0.933 87 K CA -0.504 55.754 56.287 -0.048 0.000 0.801 87 K CB 1.629 34.095 32.500 -0.057 0.000 1.271 87 K HN 0.059 nan 8.250 nan 0.000 0.430 88 I N 3.958 124.553 120.570 0.042 0.000 2.389 88 I HA 0.290 4.678 4.170 0.364 0.000 0.288 88 I C -0.873 175.318 176.117 0.124 0.000 0.999 88 I CA -1.140 60.208 61.300 0.081 0.000 1.129 88 I CB 1.953 39.990 38.000 0.062 0.000 1.288 88 I HN 0.227 nan 8.210 nan 0.000 0.444 89 V N 7.442 127.466 119.914 0.183 0.000 2.313 89 V HA 0.321 4.659 4.120 0.364 0.000 0.278 89 V C 0.147 176.409 176.094 0.280 0.000 1.017 89 V CA -0.657 61.767 62.300 0.207 0.000 0.823 89 V CB 1.563 33.494 31.823 0.180 0.000 1.010 89 V HN 0.387 nan 8.190 nan 0.000 0.443 90 V N 3.934 123.985 119.914 0.228 0.000 2.644 90 V HA 0.285 4.624 4.120 0.364 0.000 0.295 90 V C 0.597 176.830 176.094 0.231 0.000 1.053 90 V CA -0.716 61.697 62.300 0.188 0.000 0.987 90 V CB 1.359 33.259 31.823 0.129 0.000 1.006 90 V HN 0.823 nan 8.190 nan 0.000 0.472 91 H N 6.461 125.486 119.070 -0.074 0.000 3.034 91 H HA 0.022 4.795 4.556 0.362 0.000 0.324 91 H C -1.725 173.539 175.328 -0.107 0.000 1.015 91 H CA -0.988 54.840 56.048 -0.368 0.000 1.429 91 H CB 1.656 31.011 29.762 -0.678 0.000 1.429 91 H HN 0.365 nan 8.280 nan 0.000 0.585 92 P HA -0.140 nan 4.420 nan 0.000 0.221 92 P C 0.313 177.678 177.300 0.109 0.000 1.145 92 P CA 1.276 64.292 63.100 -0.140 0.000 0.795 92 P CB 0.029 31.528 31.700 -0.336 0.000 0.775 93 Y N -3.179 117.194 120.300 0.120 0.000 2.457 93 Y HA 0.143 4.912 4.550 0.365 0.000 0.263 93 Y C 1.117 176.971 175.900 -0.077 0.000 1.164 93 Y CA -1.738 56.244 58.100 -0.197 0.000 1.274 93 Y CB -1.276 36.672 38.460 -0.854 0.000 1.097 93 Y HN 0.083 nan 8.280 nan 0.000 0.523 94 W N 3.104 124.474 121.300 0.117 0.000 2.223 94 W HA 0.149 5.038 4.660 0.382 0.000 0.334 94 W C -0.659 175.920 176.519 0.100 0.000 1.334 94 W CA 0.170 57.594 57.345 0.133 0.000 1.246 94 W CB 0.677 30.197 29.460 0.099 0.000 1.184 94 W HN 0.076 nan 8.180 nan 0.000 0.563 95 N N 3.824 121.982 118.700 -0.904 0.000 2.504 95 N HA 0.047 5.005 4.740 0.364 0.000 0.280 95 N C 0.625 175.362 175.510 -1.288 0.000 1.052 95 N CA -0.137 52.410 53.050 -0.838 0.000 0.887 95 N CB 1.642 39.895 38.487 -0.391 0.000 1.323 95 N HN 0.462 nan 8.380 nan 0.000 0.509 96 T N 1.378 115.362 114.554 -0.949 0.000 2.822 96 T HA -0.142 4.427 4.350 0.364 0.000 0.270 96 T C 0.460 174.951 174.700 -0.349 0.000 1.064 96 T CA 1.537 63.344 62.100 -0.488 0.000 1.131 96 T CB -0.178 68.636 68.868 -0.090 0.000 0.858 96 T HN 0.456 nan 8.240 nan 0.000 0.483 97 D N 1.212 121.420 120.400 -0.320 0.000 2.338 97 D HA 0.182 5.041 4.640 0.364 0.000 0.239 97 D C 0.432 176.594 176.300 -0.230 0.000 1.095 97 D CA 0.372 54.245 54.000 -0.213 0.000 0.888 97 D CB 0.050 40.754 40.800 -0.159 0.000 0.899 97 D HN 0.475 nan 8.370 nan 0.000 0.525 98 D N -2.743 117.457 120.400 -0.335 0.000 3.010 98 D HA 0.409 5.268 4.640 0.364 0.000 0.353 98 D C -0.149 175.973 176.300 -0.297 0.000 1.415 98 D CA 0.331 54.166 54.000 -0.274 0.000 0.864 98 D CB 0.485 41.160 40.800 -0.209 0.000 1.445 98 D HN -0.159 nan 8.370 nan 0.000 0.516 99 A N -1.145 121.647 122.820 -0.047 0.000 3.688 99 A HA 0.249 4.787 4.320 0.364 0.000 0.233 99 A C 1.507 179.052 177.584 -0.065 0.000 0.905 99 A CA 1.653 53.689 52.037 -0.001 0.000 1.744 99 A CB -2.186 16.848 19.000 0.058 0.000 0.863 99 A HN 2.075 nan 8.150 nan 0.000 0.743 100 G N -2.575 106.227 108.800 0.004 0.000 2.482 100 G HA2 0.208 4.386 3.960 0.364 0.000 0.214 100 G HA3 0.208 4.386 3.960 0.364 0.000 0.214 100 G C 0.414 175.376 174.900 0.103 0.000 1.271 100 G CA 0.713 45.771 45.100 -0.070 0.000 0.944 100 G HN 1.931 nan 8.290 nan 0.000 0.568 101 Y N -1.383 118.990 120.300 0.121 0.000 4.409 101 Y HA -0.162 4.605 4.550 0.362 0.000 0.228 101 Y C 0.892 176.748 175.900 -0.072 0.000 1.108 101 Y CA 1.001 59.049 58.100 -0.086 0.000 1.955 101 Y CB -1.908 36.542 38.460 -0.017 0.000 1.615 101 Y HN 0.753 nan 8.280 nan 0.000 0.665 102 D N 1.653 122.053 120.400 -0.000 0.000 2.608 102 D HA 0.444 5.302 4.640 0.364 0.000 0.224 102 D C -0.013 176.031 176.300 -0.426 0.000 1.123 102 D CA 0.430 54.227 54.000 -0.338 0.000 1.030 102 D CB -0.413 40.327 40.800 -0.099 0.000 1.093 102 D HN 0.485 nan 8.370 nan 0.000 0.497 103 I N 0.619 120.899 120.570 -0.484 0.000 2.841 103 I HA 0.655 5.043 4.170 0.364 0.000 0.298 103 I C -1.910 174.068 176.117 -0.232 0.000 1.304 103 I CA -0.611 60.460 61.300 -0.382 0.000 1.019 103 I CB 1.802 39.475 38.000 -0.544 0.000 1.282 103 I HN 0.209 nan 8.210 nan 0.000 0.432 104 A N 6.928 129.733 122.820 -0.026 0.000 2.594 104 A HA 0.802 5.341 4.320 0.364 0.000 0.295 104 A C -2.138 175.577 177.584 0.218 0.000 1.071 104 A CA -0.527 51.600 52.037 0.149 0.000 0.685 104 A CB 1.695 20.692 19.000 -0.005 0.000 1.285 104 A HN 0.602 nan 8.150 nan 0.000 0.405 105 L N 1.443 122.833 121.223 0.278 0.000 2.346 105 L HA 0.624 5.183 4.340 0.364 0.000 0.276 105 L C -0.966 176.096 176.870 0.319 0.000 1.006 105 L CA -0.542 54.456 54.840 0.263 0.000 0.817 105 L CB 1.749 43.883 42.059 0.125 0.000 1.272 105 L HN 0.600 nan 8.230 nan 0.000 0.421 106 L N 3.322 124.719 121.223 0.290 0.000 2.325 106 L HA 0.545 5.104 4.340 0.364 0.000 0.281 106 L C -0.137 176.681 176.870 -0.087 0.000 1.004 106 L CA -0.516 54.390 54.840 0.110 0.000 0.823 106 L CB 1.837 43.923 42.059 0.046 0.000 1.236 106 L HN 0.572 nan 8.230 nan 0.000 0.415 107 R N 3.581 123.798 120.500 -0.472 0.000 2.265 107 R HA 0.513 5.072 4.340 0.364 0.000 0.314 107 R C -0.681 175.328 176.300 -0.485 0.000 1.053 107 R CA -0.501 55.002 56.100 -0.996 0.000 0.931 107 R CB 0.698 30.218 30.300 -1.300 0.000 1.024 107 R HN 0.585 nan 8.270 nan 0.000 0.457 108 L N 3.542 124.518 121.223 -0.411 0.000 2.418 108 L HA 0.229 4.787 4.340 0.364 0.000 0.265 108 L C 1.546 178.294 176.870 -0.203 0.000 1.143 108 L CA -0.277 54.428 54.840 -0.226 0.000 0.809 108 L CB 1.138 43.100 42.059 -0.160 0.000 1.124 108 L HN 0.822 nan 8.230 nan 0.000 0.456 109 A N 1.752 124.494 122.820 -0.130 0.000 1.933 109 A HA -0.076 4.463 4.320 0.364 0.000 0.218 109 A C 0.728 178.259 177.584 -0.087 0.000 1.175 109 A CA 1.268 53.246 52.037 -0.098 0.000 0.628 109 A CB -0.119 18.844 19.000 -0.062 0.000 0.814 109 A HN 0.776 nan 8.150 nan 0.000 0.444 110 Q N -1.154 118.598 119.800 -0.080 0.000 2.423 110 Q HA 0.575 5.133 4.340 0.364 0.000 0.278 110 Q C -0.874 175.086 176.000 -0.065 0.000 1.097 110 Q CA -0.351 55.415 55.803 -0.062 0.000 0.809 110 Q CB 2.043 30.757 28.738 -0.040 0.000 1.391 110 Q HN 0.189 nan 8.270 nan 0.000 0.428 111 S N 0.580 116.250 115.700 -0.050 0.000 2.545 111 S HA 0.411 5.100 4.470 0.364 0.000 0.275 111 S C 0.073 174.659 174.600 -0.023 0.000 1.299 111 S CA -0.822 57.356 58.200 -0.037 0.000 1.048 111 S CB 0.398 63.585 63.200 -0.021 0.000 0.938 111 S HN 0.467 nan 8.310 nan 0.000 0.496 112 V N 1.735 121.639 119.914 -0.017 0.000 2.953 112 V HA 0.513 4.851 4.120 0.364 0.000 0.304 112 V C 0.330 176.425 176.094 0.001 0.000 1.073 112 V CA -0.609 61.684 62.300 -0.011 0.000 1.064 112 V CB 0.577 32.395 31.823 -0.009 0.000 1.047 112 V HN 0.713 nan 8.190 nan 0.000 0.478 113 T N 4.927 119.483 114.554 0.002 0.000 2.806 113 T HA 0.551 5.120 4.350 0.364 0.000 0.290 113 T C -0.028 174.683 174.700 0.018 0.000 0.966 113 T CA -0.267 61.838 62.100 0.009 0.000 1.060 113 T CB 0.641 69.514 68.868 0.009 0.000 0.927 113 T HN 0.590 nan 8.240 nan 0.000 0.485 114 L N 4.460 125.694 121.223 0.019 0.000 2.371 114 L HA 0.530 5.088 4.340 0.364 0.000 0.272 114 L C 0.533 177.413 176.870 0.017 0.000 1.124 114 L CA -0.619 54.234 54.840 0.021 0.000 0.816 114 L CB 0.387 42.456 42.059 0.016 0.000 1.129 114 L HN 0.809 nan 8.230 nan 0.000 0.448 115 N N -1.235 117.474 118.700 0.015 0.000 3.449 115 N HA 0.077 5.035 4.740 0.364 0.000 0.312 115 N C 0.216 175.679 175.510 -0.079 0.000 1.557 115 N CA -0.192 52.854 53.050 -0.007 0.000 0.864 115 N CB 0.368 38.886 38.487 0.052 0.000 1.799 115 N HN 0.328 nan 8.380 nan 0.000 0.554 116 S N -1.875 113.701 115.700 -0.207 0.000 2.474 116 S HA -0.085 4.603 4.470 0.364 0.000 0.235 116 S C 0.453 174.744 174.600 -0.515 0.000 0.997 116 S CA 0.732 58.685 58.200 -0.412 0.000 0.949 116 S CB -0.773 62.080 63.200 -0.578 0.000 0.766 116 S HN 0.545 nan 8.310 nan 0.000 0.517 117 Y N 0.693 120.977 120.300 -0.026 0.000 2.458 117 Y HA 0.531 5.296 4.550 0.359 0.000 0.256 117 Y C 0.171 176.078 175.900 0.011 0.000 1.159 117 Y CA -0.549 57.543 58.100 -0.013 0.000 1.261 117 Y CB 0.647 39.100 38.460 -0.013 0.000 1.119 117 Y HN 0.109 nan 8.280 nan 0.000 0.524 118 V N 1.784 121.760 119.914 0.103 0.000 2.498 118 V HA 0.384 4.722 4.120 0.364 0.000 0.283 118 V C -0.782 175.342 176.094 0.049 0.000 1.015 118 V CA -0.788 61.563 62.300 0.086 0.000 0.867 118 V CB 1.336 33.206 31.823 0.078 0.000 1.025 118 V HN -0.013 nan 8.190 nan 0.000 0.441 119 Q N 3.148 122.982 119.800 0.056 0.000 2.456 119 Q HA 0.632 5.190 4.340 0.364 0.000 0.283 119 Q C -0.947 175.095 176.000 0.070 0.000 1.084 119 Q CA -0.804 55.027 55.803 0.046 0.000 0.801 119 Q CB 3.362 32.116 28.738 0.026 0.000 1.434 119 Q HN 0.595 nan 8.270 nan 0.000 0.419 120 L N 0.766 122.028 121.223 0.064 0.000 2.397 120 L HA 0.397 4.955 4.340 0.364 0.000 0.271 120 L C 1.045 177.970 176.870 0.092 0.000 1.148 120 L CA -0.379 54.507 54.840 0.077 0.000 0.825 120 L CB 0.353 42.450 42.059 0.063 0.000 1.117 120 L HN 0.656 nan 8.230 nan 0.000 0.456 121 G N 2.114 110.978 108.800 0.107 0.000 2.483 121 G HA2 0.408 4.587 3.960 0.364 0.000 0.248 121 G HA3 0.408 4.587 3.960 0.364 0.000 0.248 121 G C -0.385 174.574 174.900 0.099 0.000 1.248 121 G CA -0.424 44.754 45.100 0.130 0.000 0.838 121 G HN 0.337 nan 8.290 nan 0.000 0.566 122 V N 2.733 122.715 119.914 0.113 0.000 2.439 122 V HA 0.329 4.667 4.120 0.364 0.000 0.282 122 V C 0.464 176.586 176.094 0.048 0.000 1.039 122 V CA -0.482 61.865 62.300 0.079 0.000 0.913 122 V CB 1.102 32.980 31.823 0.093 0.000 0.983 122 V HN 0.485 nan 8.190 nan 0.000 0.460 123 L N 6.341 127.569 121.223 0.008 0.000 2.343 123 L HA 0.523 5.081 4.340 0.364 0.000 0.275 123 L C -2.234 174.584 176.870 -0.086 0.000 1.056 123 L CA -1.860 52.953 54.840 -0.045 0.000 0.804 123 L CB 1.601 43.644 42.059 -0.027 0.000 1.203 123 L HN 0.419 nan 8.230 nan 0.000 0.440 124 P HA 0.171 nan 4.420 nan 0.000 0.272 124 P C -0.745 176.501 177.300 -0.090 0.000 1.240 124 P CA -0.501 62.464 63.100 -0.225 0.000 0.791 124 P CB 0.460 31.846 31.700 -0.525 0.000 0.978 125 R N 0.519 120.998 120.500 -0.035 0.000 2.694 125 R HA 0.422 4.980 4.340 0.364 0.000 0.268 125 R C 0.337 176.630 176.300 -0.012 0.000 1.061 125 R CA -0.408 55.684 56.100 -0.013 0.000 1.133 125 R CB 0.166 30.468 30.300 0.003 0.000 1.020 125 R HN 0.546 nan 8.270 nan 0.000 0.475 126 A N 0.859 123.675 122.820 -0.006 0.000 2.498 126 A HA 0.360 4.899 4.320 0.364 0.000 0.239 126 A C 1.316 178.897 177.584 -0.004 0.000 1.068 126 A CA 0.766 52.801 52.037 -0.004 0.000 0.766 126 A CB -0.223 18.776 19.000 -0.000 0.000 1.003 126 A HN 0.920 nan 8.150 nan 0.000 0.497 127 G N 1.506 110.300 108.800 -0.010 0.000 2.225 127 G HA2 -0.230 3.949 3.960 0.364 0.000 0.254 127 G HA3 -0.230 3.949 3.960 0.364 0.000 0.254 127 G C 0.527 175.430 174.900 0.005 0.000 0.988 127 G CA 0.537 45.629 45.100 -0.012 0.000 0.625 127 G HN 1.269 nan 8.290 nan 0.000 0.527 128 T N 2.719 117.287 114.554 0.024 0.000 2.867 128 T HA 0.487 5.055 4.350 0.364 0.000 0.297 128 T C 0.351 175.099 174.700 0.080 0.000 0.989 128 T CA 0.436 62.572 62.100 0.060 0.000 1.159 128 T CB 1.047 69.979 68.868 0.106 0.000 0.928 128 T HN 0.286 nan 8.240 nan 0.000 0.538 129 I N 3.834 124.436 120.570 0.053 0.000 2.465 129 I HA 0.377 4.765 4.170 0.364 0.000 0.291 129 I C 0.074 176.196 176.117 0.009 0.000 1.014 129 I CA -0.881 60.440 61.300 0.034 0.000 1.093 129 I CB 1.630 39.633 38.000 0.006 0.000 1.267 129 I HN 0.484 nan 8.210 nan 0.000 0.431 130 L N 4.279 125.486 121.223 -0.027 0.000 2.350 130 L HA 0.525 5.084 4.340 0.364 0.000 0.275 130 L C 0.940 177.777 176.870 -0.054 0.000 1.099 130 L CA -0.561 54.230 54.840 -0.082 0.000 0.808 130 L CB 1.403 43.348 42.059 -0.190 0.000 1.149 130 L HN 0.731 nan 8.230 nan 0.000 0.442 131 A N 2.799 125.589 122.820 -0.050 0.000 2.492 131 A HA -0.006 4.533 4.320 0.364 0.000 0.236 131 A C 0.226 177.787 177.584 -0.040 0.000 1.078 131 A CA -0.195 51.821 52.037 -0.034 0.000 0.773 131 A CB -0.108 18.875 19.000 -0.029 0.000 1.023 131 A HN 0.822 nan 8.150 nan 0.000 0.504 132 N N 0.336 119.019 118.700 -0.028 0.000 2.353 132 N HA -0.042 4.916 4.740 0.364 0.000 0.248 132 N C 0.491 175.980 175.510 -0.034 0.000 1.240 132 N CA 1.508 54.539 53.050 -0.032 0.000 0.862 132 N CB -0.104 38.365 38.487 -0.029 0.000 1.086 132 N HN 0.774 nan 8.380 nan 0.000 0.453 133 N N 0.138 118.813 118.700 -0.041 0.000 2.776 133 N HA -0.212 4.746 4.740 0.364 0.000 0.250 133 N C -1.357 174.125 175.510 -0.047 0.000 1.112 133 N CA 1.001 54.030 53.050 -0.036 0.000 0.733 133 N CB -1.159 37.322 38.487 -0.009 0.000 1.097 133 N HN 0.464 nan 8.380 nan 0.000 0.558 134 S N 1.118 116.772 115.700 -0.078 0.000 2.564 134 S HA 0.282 4.971 4.470 0.364 0.000 0.278 134 S C -2.277 172.240 174.600 -0.139 0.000 1.333 134 S CA -0.720 57.425 58.200 -0.092 0.000 1.048 134 S CB 1.097 64.224 63.200 -0.123 0.000 0.900 134 S HN 0.172 nan 8.310 nan 0.000 0.505 135 P HA 0.271 nan 4.420 nan 0.000 0.276 135 P C -0.926 176.274 177.300 -0.168 0.000 1.264 135 P CA -0.152 62.879 63.100 -0.116 0.000 0.769 135 P CB -0.095 31.699 31.700 0.157 0.000 0.840 136 c N 4.204 122.553 118.600 -0.419 0.000 2.889 136 c HA 0.555 5.343 4.570 0.364 0.000 0.307 136 c C -0.626 173.218 174.090 -0.411 0.000 1.251 136 c CA -0.416 55.764 56.329 -0.248 0.000 1.593 136 c CB 1.368 43.708 42.510 -0.283 0.000 2.104 136 c HN 0.489 nan 8.230 nan 0.000 0.476 137 Y N 1.149 121.412 120.300 -0.061 0.000 2.364 137 Y HA 0.630 5.396 4.550 0.361 0.000 0.340 137 Y C 0.194 175.962 175.900 -0.221 0.000 0.975 137 Y CA -0.479 57.549 58.100 -0.120 0.000 1.089 137 Y CB 1.195 39.551 38.460 -0.173 0.000 1.192 137 Y HN 0.607 nan 8.280 nan 0.000 0.454 138 I N 3.650 124.209 120.570 -0.018 0.000 2.440 138 I HA 0.505 4.894 4.170 0.364 0.000 0.294 138 I C -0.411 175.635 176.117 -0.119 0.000 0.995 138 I CA -0.169 61.099 61.300 -0.053 0.000 1.306 138 I CB 1.018 39.071 38.000 0.088 0.000 1.407 138 I HN 0.787 nan 8.210 nan 0.000 0.501 139 T N 2.690 117.129 114.554 -0.191 0.000 2.906 139 T HA 0.925 5.494 4.350 0.364 0.000 0.295 139 T C -0.398 174.177 174.700 -0.208 0.000 1.061 139 T CA -0.472 61.455 62.100 -0.288 0.000 1.000 139 T CB 1.927 70.475 68.868 -0.534 0.000 1.103 139 T HN 1.058 nan 8.240 nan 0.000 0.486 140 G N -0.034 108.580 108.800 -0.310 0.000 2.320 140 G HA2 0.340 4.518 3.960 0.364 0.000 0.297 140 G HA3 0.340 4.518 3.960 0.364 0.000 0.297 140 G C -1.181 173.498 174.900 -0.368 0.000 1.344 140 G CA -0.831 44.108 45.100 -0.268 0.000 0.851 140 G HN 0.672 nan 8.290 nan 0.000 0.567 141 W N 1.265 122.522 121.300 -0.072 0.000 3.102 141 W HA 0.376 5.132 4.660 0.159 0.000 0.401 141 W C 1.242 177.705 176.519 -0.094 0.000 1.070 141 W CA -0.122 57.112 57.345 -0.185 0.000 1.921 141 W CB 0.662 29.819 29.460 -0.506 0.000 1.118 141 W HN 0.841 nan 8.180 nan 0.000 0.647 142 G N 1.143 110.047 108.800 0.172 0.000 2.744 142 G HA2 0.177 4.355 3.960 0.364 0.000 0.257 142 G HA3 0.177 4.355 3.960 0.364 0.000 0.257 142 G C 0.241 175.215 174.900 0.124 0.000 1.244 142 G CA -0.614 44.592 45.100 0.175 0.000 0.916 142 G HN -0.034 nan 8.290 nan 0.000 0.564 143 L N -0.117 121.177 121.223 0.118 0.000 2.543 143 L HA 0.021 4.579 4.340 0.364 0.000 0.285 143 L C 2.006 178.919 176.870 0.071 0.000 1.236 143 L CA 0.560 55.454 54.840 0.091 0.000 0.871 143 L CB 0.370 42.479 42.059 0.084 0.000 1.121 143 L HN 0.794 nan 8.230 nan 0.000 0.501 144 T N -0.569 114.021 114.554 0.060 0.000 3.081 144 T HA 0.191 4.760 4.350 0.364 0.000 0.250 144 T C 0.815 175.542 174.700 0.045 0.000 1.100 144 T CA 0.043 62.172 62.100 0.049 0.000 1.038 144 T CB 0.289 69.182 68.868 0.043 0.000 0.962 144 T HN 0.622 nan 8.240 nan 0.000 0.516 148 N N 0.418 119.145 118.700 0.044 0.000 2.714 148 N HA -0.169 4.790 4.740 0.364 0.000 0.250 148 N C 0.677 176.213 175.510 0.043 0.000 1.117 148 N CA 1.498 54.573 53.050 0.043 0.000 0.719 148 N CB -0.803 37.704 38.487 0.035 0.000 1.081 148 N HN 0.911 nan 8.380 nan 0.000 0.557 149 G N -0.128 108.701 108.800 0.048 0.000 2.829 149 G HA2 0.449 4.628 3.960 0.364 0.000 0.173 149 G HA3 0.449 4.628 3.960 0.364 0.000 0.173 149 G C 0.132 175.065 174.900 0.055 0.000 1.476 149 G CA 0.101 45.229 45.100 0.047 0.000 1.072 149 G HN 0.355 nan 8.290 nan 0.000 0.577 150 Q N -1.193 118.641 119.800 0.057 0.000 2.433 150 Q HA 0.619 5.177 4.340 0.364 0.000 0.279 150 Q C -0.859 175.185 176.000 0.074 0.000 1.105 150 Q CA -0.926 54.916 55.803 0.063 0.000 0.815 150 Q CB 1.852 30.622 28.738 0.052 0.000 1.403 150 Q HN 0.349 nan 8.270 nan 0.000 0.435 151 L N 1.546 122.820 121.223 0.086 0.000 2.483 151 L HA 0.288 4.847 4.340 0.364 0.000 0.276 151 L C 0.546 177.465 176.870 0.082 0.000 1.213 151 L CA -0.214 54.685 54.840 0.098 0.000 0.843 151 L CB 0.391 42.511 42.059 0.101 0.000 1.107 151 L HN 0.874 nan 8.230 nan 0.000 0.487 152 A N 2.717 125.595 122.820 0.096 0.000 2.406 152 A HA 0.105 4.644 4.320 0.364 0.000 0.243 152 A C 0.794 178.456 177.584 0.129 0.000 1.082 152 A CA 0.005 52.098 52.037 0.093 0.000 0.786 152 A CB 0.401 19.442 19.000 0.068 0.000 1.029 152 A HN 0.906 nan 8.150 nan 0.000 0.495 153 Q N -0.595 119.263 119.800 0.097 0.000 2.297 153 Q HA 0.042 4.600 4.340 0.364 0.000 0.203 153 Q C 0.406 176.488 176.000 0.137 0.000 0.931 153 Q CA 1.233 57.088 55.803 0.088 0.000 0.885 153 Q CB 0.146 28.911 28.738 0.044 0.000 0.991 153 Q HN 0.937 nan 8.270 nan 0.000 0.498 154 T N -1.576 113.024 114.554 0.077 0.000 2.912 154 T HA 0.453 5.021 4.350 0.364 0.000 0.288 154 T C -0.313 174.263 174.700 -0.207 0.000 1.030 154 T CA -0.950 61.104 62.100 -0.076 0.000 1.020 154 T CB 1.654 70.399 68.868 -0.204 0.000 1.056 154 T HN -0.003 nan 8.240 nan 0.000 0.480 155 L N 2.660 123.592 121.223 -0.485 0.000 2.601 155 L HA 0.199 4.757 4.340 0.364 0.000 0.277 155 L C 0.088 176.714 176.870 -0.406 0.000 1.219 155 L CA 0.791 55.135 54.840 -0.827 0.000 0.915 155 L CB -0.101 41.571 42.059 -0.645 0.000 1.160 155 L HN 0.628 nan 8.230 nan 0.000 0.494 156 Q N 4.714 124.283 119.800 -0.385 0.000 2.248 156 Q HA 0.437 4.996 4.340 0.364 0.000 0.263 156 Q C -0.980 174.930 176.000 -0.150 0.000 1.007 156 Q CA -0.537 55.163 55.803 -0.172 0.000 0.877 156 Q CB 1.943 30.616 28.738 -0.109 0.000 1.315 156 Q HN 0.760 nan 8.270 nan 0.000 0.454 157 Q N -0.776 119.001 119.800 -0.038 0.000 2.389 157 Q HA 0.867 5.426 4.340 0.364 0.000 0.277 157 Q C -1.753 174.328 176.000 0.135 0.000 1.082 157 Q CA -1.084 54.718 55.803 -0.002 0.000 0.810 157 Q CB 2.253 31.004 28.738 0.022 0.000 1.374 157 Q HN 0.539 nan 8.270 nan 0.000 0.422 158 A N 1.885 124.826 122.820 0.201 0.000 2.449 158 A HA 0.501 5.040 4.320 0.364 0.000 0.302 158 A C -2.103 175.625 177.584 0.239 0.000 1.048 158 A CA -0.662 51.514 52.037 0.230 0.000 0.708 158 A CB 1.318 20.391 19.000 0.122 0.000 1.274 158 A HN 0.729 nan 8.150 nan 0.000 0.410 159 Y N 2.472 122.788 120.300 0.027 0.000 2.436 159 Y HA 0.572 5.340 4.550 0.364 0.000 0.336 159 Y C -0.728 175.085 175.900 -0.145 0.000 1.049 159 Y CA -0.112 57.821 58.100 -0.278 0.000 1.294 159 Y CB 0.406 38.725 38.460 -0.235 0.000 1.179 159 Y HN 0.492 nan 8.280 nan 0.000 0.520 160 L N 9.859 130.708 121.223 -0.623 0.000 2.471 160 L HA 0.373 4.932 4.340 0.364 0.000 0.263 160 L C -2.560 174.013 176.870 -0.495 0.000 0.985 160 L CA -2.225 52.389 54.840 -0.376 0.000 0.868 160 L CB 1.772 43.743 42.059 -0.146 0.000 1.203 160 L HN 0.542 nan 8.230 nan 0.000 0.429 161 P HA 0.060 nan 4.420 nan 0.000 0.268 161 P C 0.146 177.346 177.300 -0.167 0.000 1.204 161 P CA -0.084 62.835 63.100 -0.302 0.000 0.768 161 P CB 0.542 32.162 31.700 -0.133 0.000 0.842 162 T N -0.193 114.269 114.554 -0.154 0.000 2.856 162 T HA 0.286 4.854 4.350 0.364 0.000 0.306 162 T C -0.019 174.652 174.700 -0.049 0.000 1.062 162 T CA -0.416 61.627 62.100 -0.095 0.000 1.083 162 T CB 0.113 68.917 68.868 -0.108 0.000 0.984 162 T HN 0.114 nan 8.240 nan 0.000 0.542 163 V N 3.663 123.565 119.914 -0.019 0.000 2.443 163 V HA 0.322 4.661 4.120 0.364 0.000 0.293 163 V C -0.077 175.996 176.094 -0.034 0.000 1.021 163 V CA -1.132 61.149 62.300 -0.032 0.000 0.848 163 V CB 1.140 32.958 31.823 -0.008 0.000 0.998 163 V HN 1.161 nan 8.190 nan 0.000 0.424 164 D N 2.747 123.120 120.400 -0.045 0.000 2.368 164 D HA -0.054 4.804 4.640 0.364 0.000 0.240 164 D C 1.053 177.359 176.300 0.010 0.000 1.169 164 D CA -0.161 53.838 54.000 -0.002 0.000 0.906 164 D CB 0.686 41.487 40.800 0.001 0.000 1.187 164 D HN 0.488 nan 8.370 nan 0.000 0.435 165 Y N 1.388 121.661 120.300 -0.044 0.000 2.151 165 Y HA -0.251 4.516 4.550 0.363 0.000 0.284 165 Y C 2.432 178.308 175.900 -0.039 0.000 1.166 165 Y CA 2.659 60.740 58.100 -0.031 0.000 1.163 165 Y CB -0.648 37.801 38.460 -0.019 0.000 0.974 165 Y HN 0.510 nan 8.280 nan 0.000 0.511 166 A N 0.176 122.959 122.820 -0.062 0.000 1.940 166 A HA -0.189 4.350 4.320 0.364 0.000 0.219 166 A C 2.283 179.732 177.584 -0.225 0.000 1.176 166 A CA 2.174 54.127 52.037 -0.140 0.000 0.631 166 A CB -1.010 17.973 19.000 -0.028 0.000 0.814 166 A HN 0.608 nan 8.150 nan 0.000 0.446 167 I N -0.326 120.097 120.570 -0.245 0.000 2.339 167 I HA -0.200 4.188 4.170 0.364 0.000 0.245 167 I C 2.743 178.542 176.117 -0.530 0.000 1.096 167 I CA 1.071 62.134 61.300 -0.396 0.000 1.408 167 I CB -0.431 37.298 38.000 -0.451 0.000 1.092 167 I HN 0.622 nan 8.210 nan 0.000 0.423 168 C N 0.094 119.168 119.300 -0.377 0.000 2.419 168 C HA -0.019 4.660 4.460 0.364 0.000 0.283 168 C C 2.172 177.163 174.990 0.003 0.000 1.373 168 C CA 0.118 59.053 59.018 -0.138 0.000 1.781 168 C CB -1.832 25.931 27.740 0.038 0.000 1.886 168 C HN 0.535 nan 8.230 nan 0.000 0.520 169 S N 1.529 117.088 115.700 -0.234 0.000 3.812 169 S HA 0.313 5.001 4.470 0.364 0.000 0.195 169 S C 1.141 175.676 174.600 -0.108 0.000 1.460 169 S CA 0.599 58.666 58.200 -0.222 0.000 1.052 169 S CB -0.772 62.028 63.200 -0.666 0.000 1.385 169 S HN 1.372 nan 8.310 nan 0.000 0.490 170 S N 0.148 115.881 115.700 0.054 0.000 2.544 170 S HA -0.365 4.324 4.470 0.364 0.000 0.338 170 S C 0.696 175.182 174.600 -0.190 0.000 1.323 170 S CA 1.883 60.048 58.200 -0.057 0.000 1.186 170 S CB -1.504 61.655 63.200 -0.068 0.000 0.643 170 S HN 0.782 nan 8.310 nan 0.000 0.564 171 Y N -0.962 119.281 120.300 -0.095 0.000 3.115 171 Y HA 0.482 5.249 4.550 0.362 0.000 0.252 171 Y C 1.976 177.761 175.900 -0.192 0.000 0.907 171 Y CA 0.115 58.128 58.100 -0.145 0.000 1.261 171 Y CB -0.721 37.726 38.460 -0.022 0.000 1.128 171 Y HN 0.202 nan 8.280 nan 0.000 0.541 172 W N 0.142 121.560 121.300 0.197 0.000 3.114 172 W HA 0.347 5.226 4.660 0.365 0.000 0.279 172 W C 1.225 177.790 176.519 0.076 0.000 1.277 172 W CA 0.840 58.258 57.345 0.121 0.000 1.630 172 W CB -0.076 29.465 29.460 0.136 0.000 1.087 172 W HN 0.672 nan 8.180 nan 0.000 0.637 173 G N 1.190 110.135 108.800 0.242 0.000 2.574 173 G HA2 -0.429 3.749 3.960 0.364 0.000 0.286 173 G HA3 -0.429 3.749 3.960 0.364 0.000 0.286 173 G C 1.023 176.001 174.900 0.130 0.000 1.212 173 G CA 0.932 46.115 45.100 0.139 0.000 0.979 173 G HN 0.425 nan 8.290 nan 0.000 0.557 174 S N -0.723 115.045 115.700 0.113 0.000 2.607 174 S HA 0.161 4.849 4.470 0.364 0.000 0.224 174 S C 1.933 176.609 174.600 0.127 0.000 0.969 174 S CA 1.683 59.945 58.200 0.104 0.000 0.927 174 S CB -0.035 63.210 63.200 0.075 0.000 0.772 174 S HN 0.915 nan 8.310 nan 0.000 0.533 175 T N 1.768 116.435 114.554 0.188 0.000 2.788 175 T HA 0.027 4.595 4.350 0.364 0.000 0.268 175 T C 0.866 175.653 174.700 0.145 0.000 1.044 175 T CA 1.018 63.230 62.100 0.186 0.000 1.139 175 T CB -0.276 68.822 68.868 0.383 0.000 0.867 175 T HN 0.420 nan 8.240 nan 0.000 0.454 176 V N 1.956 121.967 119.914 0.162 0.000 2.686 176 V HA 0.417 4.755 4.120 0.364 0.000 0.295 176 V C -0.555 175.664 176.094 0.208 0.000 1.057 176 V CA -0.522 61.851 62.300 0.122 0.000 1.012 176 V CB 1.070 32.944 31.823 0.084 0.000 1.006 176 V HN 0.106 nan 8.190 nan 0.000 0.477 177 K N 3.875 124.384 120.400 0.182 0.000 2.352 177 K HA 0.355 4.893 4.320 0.364 0.000 0.240 177 K C 0.500 177.133 176.600 0.055 0.000 1.017 177 K CA -0.806 55.573 56.287 0.154 0.000 0.851 177 K CB 1.066 33.575 32.500 0.015 0.000 1.261 177 K HN 0.627 nan 8.250 nan 0.000 0.451 178 N N 0.662 119.237 118.700 -0.208 0.000 2.364 178 N HA -0.146 4.812 4.740 0.364 0.000 0.183 178 N C 0.852 176.259 175.510 -0.173 0.000 1.022 178 N CA 1.472 54.291 53.050 -0.386 0.000 0.883 178 N CB 0.068 38.275 38.487 -0.467 0.000 0.965 178 N HN 0.530 nan 8.380 nan 0.000 0.438 179 S N -1.306 114.322 115.700 -0.121 0.000 2.701 179 S HA 0.199 4.887 4.470 0.364 0.000 0.220 179 S C 0.463 175.074 174.600 0.018 0.000 0.954 179 S CA -0.222 57.930 58.200 -0.080 0.000 0.936 179 S CB -0.325 62.793 63.200 -0.135 0.000 0.777 179 S HN 0.177 nan 8.310 nan 0.000 0.518 180 M N 0.838 120.448 119.600 0.016 0.000 2.690 180 M HA 0.572 5.270 4.480 0.364 0.000 0.302 180 M C -1.316 175.018 176.300 0.057 0.000 1.234 180 M CA -0.824 54.500 55.300 0.039 0.000 0.853 180 M CB 2.535 35.136 32.600 0.002 0.000 1.748 180 M HN -0.102 nan 8.290 nan 0.000 0.469 181 V N 0.319 120.281 119.914 0.080 0.000 2.628 181 V HA 0.520 4.859 4.120 0.364 0.000 0.306 181 V C -0.926 175.250 176.094 0.137 0.000 1.045 181 V CA -0.792 61.560 62.300 0.088 0.000 0.905 181 V CB 1.898 33.751 31.823 0.050 0.000 0.997 181 V HN 0.954 nan 8.190 nan 0.000 0.436 182 C N 3.174 122.537 119.300 0.105 0.000 2.411 182 C HA 0.973 5.651 4.460 0.364 0.000 0.330 182 C C 0.394 175.470 174.990 0.144 0.000 1.224 182 C CA -0.516 58.586 59.018 0.140 0.000 1.770 182 C CB 0.758 28.570 27.740 0.119 0.000 2.297 182 C HN 1.088 nan 8.230 nan 0.000 0.507 183 A N 2.192 125.148 122.820 0.227 0.000 2.520 183 A HA 0.921 5.460 4.320 0.364 0.000 0.298 183 A C 0.089 177.760 177.584 0.144 0.000 1.051 183 A CA 0.511 52.623 52.037 0.124 0.000 0.690 183 A CB 0.931 19.944 19.000 0.021 0.000 1.281 183 A HN 2.455 nan 8.150 nan 0.000 0.402 184 G N 0.960 109.798 108.800 0.062 0.000 2.520 184 G HA2 0.406 4.585 3.960 0.364 0.000 0.248 184 G HA3 0.406 4.585 3.960 0.364 0.000 0.248 184 G C 1.434 176.398 174.900 0.107 0.000 1.161 184 G CA 1.470 46.611 45.100 0.068 0.000 0.946 184 G HN 2.869 nan 8.290 nan 0.000 0.565 185 G N -0.377 108.487 108.800 0.107 0.000 2.141 185 G HA2 -0.052 4.126 3.960 0.364 0.000 0.242 185 G HA3 -0.052 4.126 3.960 0.364 0.000 0.242 185 G C 0.874 175.804 174.900 0.049 0.000 0.982 185 G CA 1.495 46.651 45.100 0.094 0.000 0.662 185 G HN 2.212 nan 8.290 nan 0.000 0.527 186 D N 0.079 120.509 120.400 0.050 0.000 2.347 186 D HA 0.322 5.180 4.640 0.364 0.000 0.213 186 D C 1.751 178.061 176.300 0.016 0.000 0.985 186 D CA 0.946 54.967 54.000 0.036 0.000 0.879 186 D CB -0.654 40.176 40.800 0.050 0.000 0.919 186 D HN 1.678 nan 8.370 nan 0.000 0.526 187 G N 0.937 109.745 108.800 0.014 0.000 2.164 187 G HA2 -0.302 3.876 3.960 0.364 0.000 0.212 187 G HA3 -0.302 3.876 3.960 0.364 0.000 0.212 187 G C -0.065 174.844 174.900 0.016 0.000 1.031 187 G CA -0.195 44.907 45.100 0.003 0.000 0.730 187 G HN 0.432 nan 8.290 nan 0.000 0.501 188 R N -0.150 120.382 120.500 0.054 0.000 2.465 188 R HA 0.249 4.807 4.340 0.364 0.000 0.273 188 R C 0.622 176.960 176.300 0.063 0.000 0.952 188 R CA 1.575 57.713 56.100 0.063 0.000 1.103 188 R CB 0.276 30.623 30.300 0.078 0.000 0.861 188 R HN 0.723 nan 8.270 nan 0.000 0.425 189 S N 0.055 115.794 115.700 0.065 0.000 2.611 189 S HA 0.437 5.126 4.470 0.364 0.000 0.270 189 S C -0.411 174.227 174.600 0.063 0.000 1.131 189 S CA -0.342 57.898 58.200 0.067 0.000 0.826 189 S CB 1.190 64.425 63.200 0.058 0.000 1.095 189 S HN 0.763 nan 8.310 nan 0.000 0.461 190 G N 0.533 109.362 108.800 0.048 0.000 2.667 190 G HA2 0.523 4.702 3.960 0.364 0.000 0.250 190 G HA3 0.523 4.702 3.960 0.364 0.000 0.250 190 G C -0.090 174.830 174.900 0.033 0.000 1.212 190 G CA 0.183 45.298 45.100 0.026 0.000 0.874 190 G HN 1.013 nan 8.290 nan 0.000 0.561 191 C N -1.974 117.355 119.300 0.049 0.000 3.316 191 C HA 0.442 5.121 4.460 0.364 0.000 0.360 191 C C -0.524 174.520 174.990 0.090 0.000 1.560 191 C CA -0.854 58.204 59.018 0.067 0.000 1.229 191 C CB 1.437 29.221 27.740 0.074 0.000 1.823 191 C HN 0.732 nan 8.230 nan 0.000 0.440 192 Q N 0.641 120.501 119.800 0.101 0.000 2.330 192 Q HA 0.424 4.983 4.340 0.364 0.000 0.279 192 Q C 1.066 177.164 176.000 0.163 0.000 1.024 192 Q CA 1.936 57.815 55.803 0.126 0.000 0.900 192 Q CB -0.078 28.728 28.738 0.113 0.000 1.221 192 Q HN 1.354 nan 8.270 nan 0.000 0.396 193 G N 2.428 111.343 108.800 0.193 0.000 2.217 193 G HA2 -0.248 3.930 3.960 0.364 0.000 0.246 193 G HA3 -0.248 3.930 3.960 0.364 0.000 0.246 193 G C 0.490 175.589 174.900 0.331 0.000 0.990 193 G CA 0.210 45.478 45.100 0.281 0.000 0.627 193 G HN 0.627 nan 8.290 nan 0.000 0.522 194 D N 0.906 121.436 120.400 0.215 0.000 2.346 194 D HA 0.188 5.047 4.640 0.364 0.000 0.206 194 D C 1.455 177.837 176.300 0.137 0.000 1.001 194 D CA 0.754 54.861 54.000 0.178 0.000 0.871 194 D CB 0.063 40.929 40.800 0.110 0.000 0.943 194 D HN 0.388 nan 8.370 nan 0.000 0.518 195 S N -0.439 115.339 115.700 0.130 0.000 2.561 195 S HA 0.288 4.976 4.470 0.364 0.000 0.294 195 S C 1.591 176.203 174.600 0.020 0.000 1.294 195 S CA 0.803 59.065 58.200 0.104 0.000 1.055 195 S CB 0.905 64.243 63.200 0.230 0.000 0.819 195 S HN 0.466 nan 8.310 nan 0.000 0.503 196 G N 1.733 110.524 108.800 -0.015 0.000 2.253 196 G HA2 -0.183 3.996 3.960 0.364 0.000 0.251 196 G HA3 -0.183 3.996 3.960 0.364 0.000 0.251 196 G C 0.380 175.293 174.900 0.022 0.000 0.998 196 G CA -0.063 45.009 45.100 -0.047 0.000 0.621 196 G HN 1.144 nan 8.290 nan 0.000 0.524 197 G N 0.798 109.636 108.800 0.064 0.000 2.537 197 G HA2 0.658 4.836 3.960 0.364 0.000 0.273 197 G HA3 0.658 4.836 3.960 0.364 0.000 0.273 197 G C -2.037 172.878 174.900 0.025 0.000 1.189 197 G CA -0.501 44.638 45.100 0.065 0.000 0.881 197 G HN 0.304 nan 8.290 nan 0.000 0.535 198 P HA 0.240 nan 4.420 nan 0.000 0.277 198 P C -0.911 176.145 177.300 -0.407 0.000 1.240 198 P CA -0.540 62.381 63.100 -0.299 0.000 0.798 198 P CB 1.896 33.255 31.700 -0.568 0.000 0.979 199 L N 4.116 125.068 121.223 -0.451 0.000 2.276 199 L HA 0.343 4.902 4.340 0.364 0.000 0.286 199 L C -0.172 176.452 176.870 -0.409 0.000 1.024 199 L CA -0.368 54.142 54.840 -0.549 0.000 0.826 199 L CB 0.050 41.544 42.059 -0.941 0.000 1.211 199 L HN 0.342 nan 8.230 nan 0.000 0.422 200 H N 4.490 123.470 119.070 -0.150 0.000 2.552 200 H HA 0.364 5.134 4.556 0.356 0.000 0.311 200 H C -0.767 174.696 175.328 0.226 0.000 1.071 200 H CA -0.536 55.551 56.048 0.065 0.000 1.307 200 H CB 1.010 30.751 29.762 -0.036 0.000 1.416 200 H HN 0.601 nan 8.280 nan 0.000 0.464 201 c N 4.148 122.975 118.600 0.379 0.000 2.417 201 c HA 0.217 5.006 4.570 0.364 0.000 0.324 201 c C 0.436 174.635 174.090 0.181 0.000 1.240 201 c CA -0.990 55.458 56.329 0.199 0.000 1.632 201 c CB 1.062 43.457 42.510 -0.193 0.000 2.241 201 c HN 0.635 nan 8.230 nan 0.000 0.499 202 L N 4.166 125.385 121.223 -0.007 0.000 2.283 202 L HA 0.606 5.165 4.340 0.364 0.000 0.287 202 L C -0.510 176.269 176.870 -0.151 0.000 1.073 202 L CA 0.602 55.248 54.840 -0.322 0.000 0.822 202 L CB 0.287 42.072 42.059 -0.457 0.000 1.186 202 L HN 0.579 nan 8.230 nan 0.000 0.436 203 V N 5.487 125.347 119.914 -0.090 0.000 2.483 203 V HA 0.417 4.756 4.120 0.364 0.000 0.297 203 V C 0.041 176.118 176.094 -0.029 0.000 1.027 203 V CA -0.931 61.344 62.300 -0.041 0.000 0.855 203 V CB 1.480 33.315 31.823 0.021 0.000 0.995 203 V HN 0.796 nan 8.190 nan 0.000 0.424 204 N N 3.848 122.528 118.700 -0.034 0.000 2.727 204 N HA -0.216 4.742 4.740 0.364 0.000 0.249 204 N C 1.192 176.681 175.510 -0.035 0.000 1.048 204 N CA 1.704 54.740 53.050 -0.024 0.000 0.714 204 N CB -0.993 37.491 38.487 -0.004 0.000 0.959 204 N HN 1.577 nan 8.380 nan 0.000 0.544 205 G N -1.983 106.777 108.800 -0.066 0.000 2.225 205 G HA2 -0.318 3.861 3.960 0.364 0.000 0.254 205 G HA3 -0.318 3.861 3.960 0.364 0.000 0.254 205 G C -0.154 174.688 174.900 -0.098 0.000 0.988 205 G CA 0.582 45.636 45.100 -0.077 0.000 0.625 205 G HN 0.440 nan 8.290 nan 0.000 0.527 206 Q N -0.563 119.189 119.800 -0.081 0.000 2.306 206 Q HA 0.594 5.152 4.340 0.364 0.000 0.265 206 Q C -0.901 175.065 176.000 -0.056 0.000 1.022 206 Q CA -0.792 54.991 55.803 -0.034 0.000 0.853 206 Q CB 1.411 30.169 28.738 0.033 0.000 1.327 206 Q HN 0.299 nan 8.270 nan 0.000 0.449 207 Y N 0.372 120.753 120.300 0.134 0.000 2.359 207 Y HA 0.445 5.217 4.550 0.370 0.000 0.334 207 Y C 0.377 176.412 175.900 0.225 0.000 1.058 207 Y CA -0.070 58.162 58.100 0.219 0.000 1.244 207 Y CB 1.149 39.785 38.460 0.292 0.000 1.187 207 Y HN 0.581 nan 8.280 nan 0.000 0.510 208 A N 2.351 125.420 122.820 0.416 0.000 2.423 208 A HA 0.743 5.282 4.320 0.364 0.000 0.304 208 A C -1.343 176.431 177.584 0.317 0.000 1.104 208 A CA -0.843 51.375 52.037 0.301 0.000 0.757 208 A CB 1.004 20.102 19.000 0.162 0.000 1.313 208 A HN 0.450 nan 8.150 nan 0.000 0.423 209 V N 3.010 123.008 119.914 0.140 0.000 2.356 209 V HA 0.141 4.479 4.120 0.364 0.000 0.258 209 V C 0.828 176.884 176.094 -0.062 0.000 1.065 209 V CA 0.095 62.409 62.300 0.024 0.000 0.935 209 V CB -0.398 31.411 31.823 -0.024 0.000 1.061 209 V HN 0.985 nan 8.190 nan 0.000 0.484 210 H N 3.213 122.242 119.070 -0.069 0.000 2.562 210 H HA 0.266 5.040 4.556 0.362 0.000 0.267 210 H C 1.052 176.325 175.328 -0.092 0.000 0.959 210 H CA 0.757 56.765 56.048 -0.066 0.000 1.204 210 H CB 1.376 31.092 29.762 -0.077 0.000 1.430 210 H HN 0.693 nan 8.280 nan 0.000 0.545 211 G N 0.379 109.138 108.800 -0.068 0.000 2.659 211 G HA2 0.443 4.621 3.960 0.364 0.000 0.296 211 G HA3 0.443 4.621 3.960 0.364 0.000 0.296 211 G C -1.428 173.485 174.900 0.022 0.000 1.369 211 G CA -0.349 44.718 45.100 -0.055 0.000 0.937 211 G HN -0.019 nan 8.290 nan 0.000 0.485 212 V N 1.413 121.406 119.914 0.132 0.000 2.378 212 V HA 0.355 4.694 4.120 0.364 0.000 0.288 212 V C 0.434 176.655 176.094 0.211 0.000 1.016 212 V CA -0.675 61.693 62.300 0.114 0.000 0.840 212 V CB 1.382 33.207 31.823 0.003 0.000 0.994 212 V HN 0.838 nan 8.190 nan 0.000 0.431 213 T N 3.437 118.145 114.554 0.257 0.000 2.871 213 T HA 0.072 4.640 4.350 0.364 0.000 0.296 213 T C 1.013 175.664 174.700 -0.082 0.000 0.998 213 T CA 0.820 62.894 62.100 -0.042 0.000 1.162 213 T CB 1.012 69.857 68.868 -0.038 0.000 0.947 213 T HN 0.825 nan 8.240 nan 0.000 0.536 214 S N 2.207 117.771 115.700 -0.225 0.000 3.148 214 S HA 0.455 5.143 4.470 0.364 0.000 0.246 214 S C -0.180 174.457 174.600 0.061 0.000 1.041 214 S CA -0.423 57.784 58.200 0.012 0.000 0.813 214 S CB 0.223 63.435 63.200 0.020 0.000 0.813 214 S HN 0.682 nan 8.310 nan 0.000 0.546 215 F N 0.380 120.178 119.950 -0.253 0.000 2.686 215 F HA 0.761 5.505 4.527 0.361 0.000 0.311 215 F C -0.166 175.525 175.800 -0.181 0.000 1.128 215 F CA -0.597 57.272 58.000 -0.219 0.000 0.946 215 F CB 1.210 40.078 39.000 -0.219 0.000 1.336 215 F HN 0.063 nan 8.300 nan 0.000 0.457 216 V N -0.325 119.698 119.914 0.181 0.000 5.945 216 V HA 0.588 4.927 4.120 0.364 0.000 0.105 216 V C 0.894 177.279 176.094 0.485 0.000 1.019 216 V CA -0.342 62.114 62.300 0.260 0.000 1.291 216 V CB 0.485 32.385 31.823 0.129 0.000 2.431 216 V HN 0.826 nan 8.190 nan 0.000 0.328 217 R N -0.554 120.034 120.500 0.147 0.000 2.250 217 R HA 0.490 5.049 4.340 0.364 0.000 0.194 217 R C 2.159 178.487 176.300 0.048 0.000 0.927 217 R CA 0.417 56.566 56.100 0.082 0.000 1.052 217 R CB 0.041 30.375 30.300 0.057 0.000 1.055 217 R HN 0.506 nan 8.270 nan 0.000 0.537 218 L N 0.041 121.281 121.223 0.028 0.000 2.093 218 L HA 0.014 4.573 4.340 0.364 0.000 0.208 218 L C 1.007 177.885 176.870 0.014 0.000 1.085 218 L CA 1.021 55.864 54.840 0.005 0.000 0.755 218 L CB -0.133 41.910 42.059 -0.026 0.000 0.904 218 L HN 0.292 nan 8.230 nan 0.000 0.435 219 G N -3.257 105.559 108.800 0.027 0.000 2.355 219 G HA2 0.081 4.259 3.960 0.364 0.000 0.296 219 G HA3 0.081 4.259 3.960 0.364 0.000 0.296 219 G C -0.726 174.201 174.900 0.046 0.000 1.507 219 G CA -0.620 44.499 45.100 0.031 0.000 0.823 219 G HN -0.148 nan 8.290 nan 0.000 0.569 220 C N 0.433 119.763 119.300 0.049 0.000 2.477 220 C HA 0.504 5.182 4.460 0.364 0.000 0.321 220 C C 0.676 175.696 174.990 0.050 0.000 1.369 220 C CA 0.152 59.205 59.018 0.058 0.000 1.607 220 C CB -2.661 25.112 27.740 0.055 0.000 1.632 220 C HN 0.917 nan 8.230 nan 0.000 0.597 221 V N -1.087 118.821 119.914 -0.011 0.000 2.268 221 V HA -0.016 4.323 4.120 0.364 0.000 0.289 221 V C -0.045 176.000 176.094 -0.082 0.000 1.738 221 V CA -0.633 61.636 62.300 -0.053 0.000 0.744 221 V CB -0.235 31.538 31.823 -0.083 0.000 1.263 221 V HN 0.294 nan 8.190 nan 0.000 0.383 222 T N 5.677 120.172 114.554 -0.098 0.000 2.928 222 T HA 0.347 4.915 4.350 0.364 0.000 0.305 222 T C 0.974 175.536 174.700 -0.230 0.000 1.035 222 T CA 0.702 62.728 62.100 -0.123 0.000 1.145 222 T CB 0.163 68.967 68.868 -0.108 0.000 0.963 222 T HN 0.855 nan 8.240 nan 0.000 0.545 223 R N 0.305 120.638 120.500 -0.279 0.000 3.953 223 R HA -0.138 4.420 4.340 0.364 0.000 0.340 223 R C -0.460 175.558 176.300 -0.471 0.000 1.195 223 R CA 0.759 56.511 56.100 -0.581 0.000 0.929 223 R CB -0.991 28.745 30.300 -0.940 0.000 1.402 223 R HN 0.444 nan 8.270 nan 0.000 0.540 224 K N 0.662 120.887 120.400 -0.292 0.000 2.606 224 K HA 0.283 4.821 4.320 0.364 0.000 0.196 224 K C -2.443 174.240 176.600 0.137 0.000 1.048 224 K CA -1.762 54.315 56.287 -0.349 0.000 1.017 224 K CB 1.640 33.837 32.500 -0.504 0.000 1.413 224 K HN -0.008 nan 8.250 nan 0.000 0.568 225 P HA 0.007 nan 4.420 nan 0.000 0.269 225 P C -0.127 177.385 177.300 0.354 0.000 1.215 225 P CA -0.018 63.283 63.100 0.336 0.000 0.780 225 P CB 0.363 32.262 31.700 0.330 0.000 0.898 226 T N 1.153 115.788 114.554 0.135 0.000 2.940 226 T HA 0.161 4.729 4.350 0.364 0.000 0.309 226 T C 0.318 174.785 174.700 -0.389 0.000 1.056 226 T CA 0.022 62.031 62.100 -0.153 0.000 1.137 226 T CB -0.032 68.701 68.868 -0.224 0.000 0.976 226 T HN 0.092 nan 8.240 nan 0.000 0.547 227 V N 4.251 123.665 119.914 -0.833 0.000 2.435 227 V HA 0.567 4.905 4.120 0.364 0.000 0.290 227 V C -0.507 175.036 176.094 -0.918 0.000 1.030 227 V CA -0.744 60.998 62.300 -0.931 0.000 0.881 227 V CB 0.796 31.562 31.823 -1.761 0.000 0.983 227 V HN 0.736 nan 8.190 nan 0.000 0.445 228 F N 0.676 120.442 119.950 -0.306 0.000 2.546 228 F HA 0.481 5.218 4.527 0.350 0.000 0.320 228 F C 0.812 176.537 175.800 -0.124 0.000 1.076 228 F CA -0.823 57.071 58.000 -0.176 0.000 0.928 228 F CB 1.786 40.717 39.000 -0.116 0.000 1.189 228 F HN 0.318 nan 8.300 nan 0.000 0.465 229 T N 1.836 116.440 114.554 0.084 0.000 2.888 229 T HA 0.063 4.631 4.350 0.364 0.000 0.301 229 T C 0.250 175.017 174.700 0.112 0.000 1.001 229 T CA -0.230 61.902 62.100 0.053 0.000 1.147 229 T CB 0.135 68.956 68.868 -0.079 0.000 0.931 229 T HN 0.462 nan 8.240 nan 0.000 0.541 230 R N 3.779 124.373 120.500 0.158 0.000 2.309 230 R HA 0.184 4.742 4.340 0.364 0.000 0.331 230 R C 1.031 177.464 176.300 0.221 0.000 1.116 230 R CA -0.253 55.938 56.100 0.152 0.000 0.970 230 R CB -0.193 30.169 30.300 0.103 0.000 1.024 230 R HN 0.529 nan 8.270 nan 0.000 0.472 231 V N 3.035 123.033 119.914 0.139 0.000 2.332 231 V HA -0.293 4.045 4.120 0.364 0.000 0.248 231 V C 2.168 178.357 176.094 0.158 0.000 1.055 231 V CA 2.361 64.750 62.300 0.149 0.000 1.038 231 V CB -0.406 31.435 31.823 0.030 0.000 0.651 231 V HN 0.951 nan 8.190 nan 0.000 0.450 232 S N 0.708 116.445 115.700 0.061 0.000 2.500 232 S HA -0.033 4.655 4.470 0.364 0.000 0.239 232 S C 1.795 176.405 174.600 0.017 0.000 0.989 232 S CA 1.059 59.272 58.200 0.021 0.000 0.951 232 S CB -0.329 62.868 63.200 -0.004 0.000 0.759 232 S HN 0.583 nan 8.310 nan 0.000 0.523 233 A N -0.267 122.558 122.820 0.009 0.000 2.208 233 A HA 0.335 4.873 4.320 0.364 0.000 0.209 233 A C 1.058 178.422 177.584 -0.368 0.000 1.161 233 A CA 0.254 52.167 52.037 -0.207 0.000 0.782 233 A CB -0.430 18.360 19.000 -0.350 0.000 0.816 233 A HN 0.660 nan 8.150 nan 0.000 0.477 234 Y N -1.317 119.031 120.300 0.081 0.000 2.641 234 Y HA 0.248 5.021 4.550 0.372 0.000 0.248 234 Y C 1.528 177.550 175.900 0.202 0.000 1.170 234 Y CA -0.896 57.312 58.100 0.180 0.000 1.201 234 Y CB 0.360 38.944 38.460 0.207 0.000 1.232 234 Y HN 0.112 nan 8.280 nan 0.000 0.537 235 I N 0.235 120.923 120.570 0.198 0.000 2.151 235 I HA -0.335 4.053 4.170 0.364 0.000 0.243 235 I C 2.407 178.582 176.117 0.096 0.000 1.080 235 I CA 2.089 63.459 61.300 0.116 0.000 1.339 235 I CB -1.386 36.643 38.000 0.049 0.000 1.039 235 I HN 0.282 nan 8.210 nan 0.000 0.409 236 S N -0.388 115.375 115.700 0.105 0.000 2.383 236 S HA -0.234 4.454 4.470 0.364 0.000 0.227 236 S C 1.858 176.520 174.600 0.103 0.000 1.026 236 S CA 0.744 58.989 58.200 0.075 0.000 0.981 236 S CB -1.127 62.114 63.200 0.068 0.000 0.818 236 S HN 0.576 nan 8.310 nan 0.000 0.472 237 W N 2.579 123.904 121.300 0.043 0.000 2.315 237 W HA -0.087 4.786 4.660 0.355 0.000 0.323 237 W C 1.837 178.341 176.519 -0.025 0.000 1.233 237 W CA 1.413 58.784 57.345 0.044 0.000 1.267 237 W CB -0.707 28.877 29.460 0.208 0.000 1.160 237 W HN 0.239 nan 8.180 nan 0.000 0.474 238 I N 0.995 121.526 120.570 -0.064 0.000 2.118 238 I HA -0.451 3.938 4.170 0.364 0.000 0.241 238 I C 2.279 178.137 176.117 -0.433 0.000 1.070 238 I CA 1.939 63.021 61.300 -0.364 0.000 1.327 238 I CB -0.923 37.030 38.000 -0.079 0.000 1.034 238 I HN 0.086 nan 8.210 nan 0.000 0.405 239 N N 1.009 119.562 118.700 -0.244 0.000 2.104 239 N HA -0.176 4.782 4.740 0.364 0.000 0.190 239 N C 1.578 176.926 175.510 -0.270 0.000 1.024 239 N CA 1.324 54.237 53.050 -0.229 0.000 0.853 239 N CB -0.705 37.709 38.487 -0.123 0.000 1.008 239 N HN 0.357 nan 8.380 nan 0.000 0.424 240 N N 0.514 119.058 118.700 -0.260 0.000 2.149 240 N HA -0.083 4.876 4.740 0.364 0.000 0.188 240 N C 1.823 177.123 175.510 -0.351 0.000 1.019 240 N CA 0.540 53.442 53.050 -0.247 0.000 0.857 240 N CB -0.448 37.927 38.487 -0.187 0.000 0.997 240 N HN 0.065 nan 8.380 nan 0.000 0.426 241 V N 1.180 120.746 119.914 -0.579 0.000 2.379 241 V HA -0.087 4.252 4.120 0.364 0.000 0.245 241 V C 2.180 177.922 176.094 -0.586 0.000 1.044 241 V CA 1.035 62.955 62.300 -0.634 0.000 1.036 241 V CB -0.265 30.961 31.823 -0.994 0.000 0.664 241 V HN 0.197 nan 8.190 nan 0.000 0.453 242 I N 0.448 120.575 120.570 -0.739 0.000 2.353 242 I HA -0.165 4.224 4.170 0.364 0.000 0.248 242 I C 2.629 178.571 176.117 -0.292 0.000 1.119 242 I CA 1.269 62.110 61.300 -0.765 0.000 1.417 242 I CB -0.532 36.943 38.000 -0.874 0.000 1.078 242 I HN 0.262 nan 8.210 nan 0.000 0.421 243 A N -0.056 122.618 122.820 -0.244 0.000 1.933 243 A HA -0.192 4.346 4.320 0.364 0.000 0.218 243 A C 2.477 180.014 177.584 -0.078 0.000 1.175 243 A CA 2.211 54.172 52.037 -0.126 0.000 0.628 243 A CB -0.601 18.328 19.000 -0.118 0.000 0.814 243 A HN 0.373 nan 8.150 nan 0.000 0.444 244 S N -0.086 115.553 115.700 -0.102 0.000 2.395 244 S HA 0.004 4.693 4.470 0.364 0.000 0.225 244 S C 1.043 175.649 174.600 0.010 0.000 1.027 244 S CA 0.253 58.423 58.200 -0.051 0.000 0.965 244 S CB -0.196 62.960 63.200 -0.073 0.000 0.812 244 S HN 0.640 nan 8.310 nan 0.000 0.482 245 N N 0.000 118.734 118.700 0.057 0.000 1.763 245 N HA 0.000 4.958 4.740 0.364 0.000 0.220 245 N CA 0.000 53.165 53.050 0.191 0.000 0.885 245 N CB 0.000 38.715 38.487 0.379 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667